# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d3265e7-0771-473a-b1d4-8cccf54368be/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 CdI2 / P-3m1 (164) / materials id 567534](https://mdr.nims.go.jp/datasets/4647cdf9-609d-40e2-b4eb-e42223b4f51d) ## 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, 1 ]primitive_cell: lattice: - [ 4.221987600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110993800000000, 3.656348510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.775506020000002 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749997530000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375006780000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624993220000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125020810000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874979190000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250002470000000 ] mass: 112.411000 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.593871570000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.968872430000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.343880300000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156142700000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.781122750000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.531121330000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.906105750000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.218877250000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.093894250000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.656119700000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.031127570000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.718873920000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406128430000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.843857300000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.281126080000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.468878670000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236855266936360, 0.136748452351442, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273496904702883, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.018256335224633 ] # c*unit_cell: lattice: - [ 4.221987600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110993800000000, 3.656348510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.775506020000002 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749997530000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375006780000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624993220000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125020810000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874979190000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250002470000000 ] mass: 112.411000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.593871570000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.968872430000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.343880300000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156142700000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.781122750000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.531121330000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.906105750000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.218877250000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.093894250000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.656119700000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.031127570000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.718873920000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406128430000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.843857300000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.281126080000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.468878670000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 8.443975200000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221987600000000, 7.312697020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.775506020000002 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749997530000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749997530000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.749997530000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.749997530000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375006780000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375006780000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375006780000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375006780000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.624993220000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.624993220000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.624993220000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.624993220000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125020810000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125020810000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125020810000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125020810000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.874979190000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.874979190000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.874979190000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.874979190000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250002470000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250002470000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250002470000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250002470000000 ] mass: 112.411000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.593871570000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.593871570000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.593871570000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.593871570000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.968872430000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.968872430000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.968872430000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.968872430000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.343880300000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.343880300000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.343880300000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.343880300000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156142700000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.156142700000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.156142700000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.156142700000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.781122750000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.781122750000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.781122750000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.781122750000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.531121330000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.531121330000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.531121330000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.531121330000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.906105750000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.906105750000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.906105750000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.906105750000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.218877250000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.218877250000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.218877250000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.218877250000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.093894250000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.093894250000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.093894250000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.093894250000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.656119700000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.656119700000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.656119700000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.656119700000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.031127570000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.031127570000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.031127570000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.031127570000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.718873920000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.718873920000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.718873920000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.718873920000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406128430000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.406128430000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.406128430000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.406128430000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.843857300000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.843857300000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.843857300000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.843857300000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.281126080000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.281126080000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.281126080000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.281126080000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.468878670000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.468878670000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.468878670000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.468878670000000 ] mass: 126.904470 reduced_to: 93born_effective_charge:- # 1 (Cd) - [ 3.003776660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.003776660000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.673794130000000 ]- # 2 (Cd) - [ 3.016794610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016794610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682019730000000 ]- # 3 (Cd) - [ 3.016962790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016962790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681613010000000 ]- # 4 (Cd) - [ 3.029676090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.029676090000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690424370000000 ]- # 5 (Cd) - [ 3.016962790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016962790000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681613010000000 ]- # 6 (Cd) - [ 3.016811290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016811290000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682124050000000 ]- # 7 (Cd) - [ 3.016811290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016811290000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682124050000000 ]- # 8 (Cd) - [ 3.016794610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016794610000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682019730000000 ]- # 9 (I) - [ -1.515222600000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.515222600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834976470000000 ]- # 10 (I) - [ -1.504325420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.504325420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837340200000000 ]- # 11 (I) - [ -1.502250130000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.502250130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846752420000000 ]- # 12 (I) - [ -1.514124110000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.514124110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835484120000000 ]- # 13 (I) - [ -1.502405660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.502405660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846634290000000 ]- # 14 (I) - [ -1.512439840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.512439840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844940930000000 ]- # 15 (I) - [ -1.502360600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502360600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846347050000000 ]- # 16 (I) - [ -1.502405660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.502405660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846634290000000 ]- # 17 (I) - [ -1.502360600000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.502360600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846347050000000 ]- # 18 (I) - [ -1.502250130000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.502250130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846752420000000 ]- # 19 (I) - [ -1.504325420000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.504325420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837340200000000 ]- # 20 (I) - [ -1.514166700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514166700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835390570000000 ]- # 21 (I) - [ -1.515222600000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.515222600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834976470000000 ]- # 22 (I) - [ -1.514124110000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.514124110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835484120000000 ]- # 23 (I) - [ -1.514166700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514166700000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835390570000000 ]- # 24 (I) - [ -1.512439840000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.512439840000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844940930000000 ]dielectric_constant: - [ 6.027746560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.027746560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.841034630000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0336541700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0114379900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003777800000000, -0.0063843800000000, -0.0040878200000000 ] - [ 0.0003777800000000, 0.0063843800000000, 0.0040878200000000 ] - [ -0.0000070500000000, 0.0000000100000000, -0.0004171000000000 ] - [ 0.0000074900000000, 0.0000000100000000, -0.0004170800000000 ] - [ -0.0000005600000000, -0.0000046400000000, -0.0004196900000000 ] - [ -0.0000005700000000, 0.0000046300000000, -0.0004144500000000 ] - [ -0.0002784500000000, 0.0000000100000000, 0.0003017800000000 ] - [ 0.0002583400000000, -0.0000001300000000, 0.0003015800000000 ] - [ 0.0000256700000000, -0.0001754900000000, 0.0005387400000000 ] - [ 0.0000254100000000, 0.0001755200000000, 0.0000641100000000 ] - [ -0.0000011000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000014800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000006400000000, 0.0000005100000000, -0.0000000200000000 ] - [ -0.0000006400000000, -0.0000005100000000, 0.0000000200000000 ] - [ 0.0000256700000000, 0.0001754900000000, -0.0005387400000000 ] - [ 0.0000254100000000, -0.0001755200000000, -0.0000641100000000 ] - [ 0.0002583400000000, 0.0000001300000000, -0.0003015800000000 ] - [ -0.0002784500000000, -0.0000000100000000, -0.0003017800000000 ] - [ -0.0000008300000000, -0.0000000500000000, 0.0003129800000000 ] - [ -0.0000008500000000, -0.0000000200000000, 0.0003129700000000 ] - [ -0.0000006800000000, -0.0000000800000000, 0.0003131700000000 ] - [ -0.0000006900000000, 0.0000001000000000, 0.0003127500000000 ] - [ -0.0000006800000000, 0.0000000800000000, -0.0003131700000000 ] - [ -0.0000006900000000, -0.0000001000000000, -0.0003127500000000 ] - [ -0.0000008500000000, 0.0000000200000000, -0.0003129700000000 ] - [ -0.0000008300000000, 0.0000000500000000, -0.0003129800000000 ] - [ -0.0000070500000000, -0.0000000100000000, 0.0004171000000000 ] - [ 0.0000074900000000, -0.0000000100000000, 0.0004170800000000 ] - [ -0.0000005700000000, -0.0000046300000000, 0.0004144500000000 ] - [ -0.0000005600000000, 0.0000046400000000, 0.0004196900000000 ] - [ -0.0000304200000000, -0.0000002100000000, -0.0004290100000000 ] - [ -0.0000848500000000, -0.0000000300000000, -0.0004287300000000 ] - [ 0.0000176000000000, 0.0000594700000000, -0.0006833900000000 ] - [ 0.0000178700000000, -0.0000589500000000, -0.0001747400000000 ] - [ -0.0000007000000000, 0.0000002100000000, -0.0004445200000000 ] - [ -0.0000006900000000, 0.0000005500000000, -0.0004459200000000 ] - [ -0.0000008800000000, 0.0000003800000000, -0.0004452400000000 ] - [ -0.0000003800000000, 0.0000003600000000, -0.0004452700000000 ] - [ -0.0000041600000000, 0.0000984200000000, -0.0005866700000000 ] - [ -0.0000043900000000, -0.0000986900000000, -0.0005927500000000 ] - [ 0.0002050800000000, -0.0000000400000000, -0.0005898200000000 ] - [ -0.0001749700000000, -0.0000001500000000, -0.0005895400000000 ] - [ -0.0000001800000000, 0.0000000700000000, 0.0003032800000000 ] - [ -0.0000003600000000, 0.0000000600000000, 0.0003032800000000 ] - [ -0.0000007500000000, -0.0000001800000000, 0.0003031200000000 ] - [ -0.0000007600000000, 0.0000003000000000, 0.0003033900000000 ] - [ 0.0000020300000000, -0.0000002000000000, 0.0006031900000000 ] - [ -0.0000032800000000, -0.0000002100000000, 0.0006031900000000 ] - [ -0.0000006600000000, 0.0000013700000000, 0.0005999400000000 ] - [ -0.0000006800000000, -0.0000017500000000, 0.0006064200000000 ] - [ 0.0002111600000000, -0.0000260800000000, 0.0005273500000000 ] - [ -0.0009381200000000, -0.0000032700000000, 0.0005516300000000 ] - [ 0.0058763900000000, -0.0032932700000000, 0.0086238900000000 ] - [ 0.0056262300000000, 0.0031050800000000, -0.0072456300000000 ] - [ -0.0000007100000000, 0.0000000300000000, 0.0003344500000000 ] - [ -0.0000001000000000, 0.0000000200000000, 0.0003344700000000 ] - [ -0.0000007800000000, 0.0000000500000000, 0.0003343200000000 ] - [ -0.0000007800000000, -0.0000000300000000, 0.0003345600000000 ] - [ -0.0000006600000000, -0.0000013700000000, -0.0005999400000000 ] - [ -0.0000006800000000, 0.0000017500000000, -0.0006064200000000 ] - [ -0.0000032800000000, 0.0000002100000000, -0.0006031900000000 ] - [ 0.0000020300000000, 0.0000002000000000, -0.0006031900000000 ] - [ -0.0000007800000000, -0.0000000500000000, -0.0003343200000000 ] - [ -0.0000007800000000, 0.0000000300000000, -0.0003345600000000 ] - [ -0.0000001000000000, -0.0000000200000000, -0.0003344700000000 ] - [ -0.0000007100000000, -0.0000000300000000, -0.0003344500000000 ] - [ -0.0001749700000000, 0.0000001500000000, 0.0005895400000000 ] - [ 0.0002050800000000, 0.0000000400000000, 0.0005898200000000 ] - [ -0.0000041600000000, -0.0000984200000000, 0.0005866700000000 ] - [ -0.0000043900000000, 0.0000986900000000, 0.0005927500000000 ] - [ -0.0000003800000000, -0.0000003600000000, 0.0004452700000000 ] - [ -0.0000008800000000, -0.0000003800000000, 0.0004452400000000 ] - [ -0.0000007000000000, -0.0000002100000000, 0.0004445200000000 ] - [ -0.0000006900000000, -0.0000005500000000, 0.0004459200000000 ] - [ 0.0000001400000000, 0.0000018300000000, -0.0003735100000000 ] - [ 0.0000002000000000, -0.0000010000000000, -0.0003558200000000 ] - [ -0.0000008200000000, 0.0000002800000000, -0.0003648400000000 ] - [ -0.0000022800000000, 0.0000007200000000, -0.0003646600000000 ] - [ -0.0000304200000000, 0.0000002100000000, 0.0004290100000000 ] - [ -0.0000848500000000, 0.0000000300000000, 0.0004287300000000 ] - [ 0.0000178700000000, 0.0000589500000000, 0.0001747400000000 ] - [ 0.0000176000000000, -0.0000594700000000, 0.0006833900000000 ] - [ -0.0000001800000000, -0.0000000700000000, -0.0003032800000000 ] - [ -0.0000003600000000, -0.0000000600000000, -0.0003032800000000 ] - [ -0.0000007600000000, -0.0000003000000000, -0.0003033900000000 ] - [ -0.0000007500000000, 0.0000001800000000, -0.0003031200000000 ] - [ -0.0000022800000000, -0.0000007200000000, 0.0003646600000000 ] - [ -0.0000008200000000, -0.0000002800000000, 0.0003648400000000 ] - [ 0.0000001400000000, -0.0000018300000000, 0.0003735100000000 ] - [ 0.0000002000000000, 0.0000010000000000, 0.0003558200000000 ] - [ 0.0058763900000000, 0.0032932700000000, -0.0086238900000000 ] - [ 0.0056262300000000, -0.0031050800000000, 0.0072456300000000 ] - [ -0.0009381200000000, 0.0000032700000000, -0.0005516300000000 ] - [ 0.0002111600000000, 0.0000260800000000, -0.0005273500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0328846900000000 ] - [ 0.0000000000000000, 0.0047203100000000, -0.0092017800000000 ] - [ -0.0040879100000000, -0.0023601600000000, -0.0092017800000000 ] - [ 0.0040879100000000, -0.0023601600000000, -0.0092017800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001050500000000 ] - [ 0.0000000000000000, 0.0000030500000000, -0.0001045100000000 ] - [ -0.0000026400000000, -0.0000015200000000, -0.0001045100000000 ] - [ 0.0000026400000000, -0.0000015200000000, -0.0001045100000000 ] - [ 0.0000000000000000, -0.0000720200000000, 0.0006586900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005200200000000 ] - [ -0.0000623700000000, 0.0000360100000000, 0.0006586900000000 ] - [ 0.0000623700000000, 0.0000360100000000, 0.0006586900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003165300000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0003129300000000 ] - [ -0.0000000600000000, -0.0000000400000000, 0.0003129300000000 ] - [ 0.0000000600000000, -0.0000000400000000, 0.0003129300000000 ] - [ 0.0000644500000000, 0.0000372100000000, 0.0000567400000000 ] - [ -0.0000644500000000, 0.0000372100000000, 0.0000567400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000831600000000 ] - [ 0.0000000000000000, -0.0000744100000000, 0.0000567400000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0006245600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006240000000000 ] - [ 0.0000000600000000, -0.0000000400000000, 0.0006245600000000 ] - [ -0.0000000600000000, -0.0000000400000000, 0.0006245600000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0000010100000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0000010100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000017000000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0000010100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007292100000000 ] - [ 0.0000000000000000, 0.0000029500000000, 0.0007293200000000 ] - [ -0.0000025500000000, -0.0000014700000000, 0.0007293200000000 ] - [ 0.0000025500000000, -0.0000014700000000, 0.0007293200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005937500000000 ] - [ 0.0000000000000000, -0.0000122200000000, -0.0004731900000000 ] - [ 0.0000105800000000, 0.0000061100000000, -0.0004731900000000 ] - [ -0.0000105800000000, 0.0000061100000000, -0.0004731900000000 ] - [ 0.0000007700000000, 0.0000004500000000, -0.0006023000000000 ] - [ -0.0000007700000000, 0.0000004500000000, -0.0006023000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006018800000000 ] - [ 0.0000000000000000, -0.0000008900000000, -0.0006023000000000 ] - [ 0.0000706800000000, 0.0000408100000000, -0.0007353000000000 ] - [ -0.0000706800000000, 0.0000408100000000, -0.0007353000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007840800000000 ] - [ 0.0000000000000000, -0.0000816200000000, -0.0007353000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001498700000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0001513500000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0001513500000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0001513500000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0004469500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004499600000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0004469500000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0004469500000000 ] - [ 0.0000000000000000, 0.0071262000000000, 0.0095843200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034448000000000 ] - [ 0.0061714700000000, -0.0035631000000000, 0.0095843200000000 ] - [ -0.0061714700000000, -0.0035631000000000, 0.0095843200000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0001793100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001807800000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0001793100000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0001793100000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0007604000000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0007604000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007573200000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0007604000000000 ] - [ 0.0000001100000000, 0.0000000600000000, -0.0004926300000000 ] - [ -0.0000001100000000, 0.0000000600000000, -0.0004926300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004911100000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0004926300000000 ] - [ 0.0000000000000000, -0.0000821900000000, 0.0004435000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003958900000000 ] - [ -0.0000711800000000, 0.0000410900000000, 0.0004435000000000 ] - [ 0.0000711800000000, 0.0000410900000000, 0.0004435000000000 ] - [ 0.0000000000000000, -0.0000008900000000, 0.0002933300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002938000000000 ] - [ -0.0000007700000000, 0.0000004400000000, 0.0002933300000000 ] - [ 0.0000007700000000, 0.0000004400000000, 0.0002933300000000 ] - [ 0.0000007500000000, 0.0000004300000000, -0.0005183900000000 ] - [ -0.0000007500000000, 0.0000004300000000, -0.0005183900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005244400000000 ] - [ 0.0000000000000000, -0.0000008700000000, -0.0005183900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002647800000000 ] - [ 0.0000000000000000, -0.0000127100000000, 0.0003825500000000 ] - [ 0.0000110100000000, 0.0000063500000000, 0.0003825500000000 ] - [ -0.0000110100000000, 0.0000063500000000, 0.0003825500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004596100000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0004580800000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0004580800000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0004580800000000 ] - [ 0.0000000000000000, -0.0000008800000000, 0.0002119900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002059400000000 ] - [ -0.0000007600000000, 0.0000004400000000, 0.0002119900000000 ] - [ 0.0000007600000000, 0.0000004400000000, 0.0002119900000000 ] - [ -0.0059742900000000, -0.0034492600000000, 0.0083938900000000 ] - [ 0.0059742900000000, -0.0034492600000000, 0.0083938900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023457500000000 ] - [ 0.0000000000000000, 0.0068985100000000, 0.0083938900000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000070400000000, 0.0000000200000000, 0.0000000700000000 ] - [ 0.0000074500000000, 0.0000000000000000, 0.0000000200000000 ] - [ -0.0000005800000000, -0.0000046500000000, -0.0000025800000000 ] - [ -0.0000005800000000, 0.0000046300000000, 0.0000026200000000 ] - [ -0.0336833900000000, 0.0000003000000000, -0.0004177500000000 ] - [ 0.0114388600000000, 0.0000009200000000, -0.0004175500000000 ] - [ 0.0003799000000000, -0.0063842400000000, -0.0045003500000000 ] - [ 0.0003796000000000, 0.0063832200000000, 0.0036663800000000 ] - [ -0.0000007300000000, -0.0000000600000000, 0.0003016200000000 ] - [ -0.0000008600000000, -0.0000000200000000, 0.0003015900000000 ] - [ -0.0000006800000000, -0.0000001400000000, 0.0003017500000000 ] - [ -0.0000006100000000, -0.0000000400000000, 0.0003013100000000 ] - [ -0.0000074000000000, -0.0000000300000000, 0.0000001000000000 ] - [ 0.0000075000000000, -0.0000000300000000, 0.0000000900000000 ] - [ -0.0000005800000000, -0.0000046300000000, -0.0000025900000000 ] - [ -0.0000005800000000, 0.0000046200000000, 0.0000027100000000 ] - [ 0.0000262800000000, 0.0001754400000000, -0.0003647200000000 ] - [ 0.0000245600000000, -0.0001755200000000, -0.0002386500000000 ] - [ 0.0002583000000000, 0.0000006000000000, -0.0003019000000000 ] - [ -0.0002785100000000, -0.0000004000000000, -0.0003012500000000 ] - [ -0.0000007000000000, -0.0000000300000000, 0.0003129200000000 ] - [ -0.0000007900000000, -0.0000000300000000, 0.0003128900000000 ] - [ -0.0000006000000000, -0.0000001000000000, 0.0003128000000000 ] - [ -0.0000006300000000, 0.0000000600000000, 0.0003130000000000 ] - [ 0.0000256100000000, 0.0001755700000000, -0.0005502600000000 ] - [ 0.0000253000000000, -0.0001758000000000, -0.0000751800000000 ] - [ 0.0002586600000000, 0.0000001000000000, -0.0003128400000000 ] - [ -0.0002788600000000, -0.0000000200000000, -0.0003130300000000 ] - [ -0.0000011900000000, -0.0000000100000000, 0.0004169800000000 ] - [ -0.0000014300000000, 0.0000000100000000, 0.0004170600000000 ] - [ -0.0000006800000000, 0.0000004600000000, 0.0004170200000000 ] - [ -0.0000006200000000, -0.0000004600000000, 0.0004170700000000 ] - [ 0.0000062300000000, 0.0000000200000000, -0.0004287000000000 ] - [ 0.0000053100000000, -0.0000002700000000, -0.0004291800000000 ] - [ -0.0000219600000000, -0.0000159600000000, -0.0002695800000000 ] - [ -0.0000225300000000, 0.0000158800000000, -0.0005881500000000 ] - [ -0.0000000500000000, 0.0000018800000000, -0.0004547400000000 ] - [ 0.0000000200000000, -0.0000009300000000, -0.0004371000000000 ] - [ -0.0000010100000000, 0.0000003300000000, -0.0004461600000000 ] - [ -0.0000024300000000, 0.0000007700000000, -0.0004459800000000 ] - [ -0.0000006100000000, -0.0000001800000000, -0.0005899200000000 ] - [ -0.0000006200000000, -0.0000001100000000, -0.0005901500000000 ] - [ 0.0000000600000000, -0.0000001600000000, -0.0005900000000000 ] - [ -0.0000005400000000, -0.0000001600000000, -0.0005900300000000 ] - [ -0.0000009000000000, 0.0000000600000000, 0.0003039300000000 ] - [ -0.0000010700000000, 0.0000000600000000, 0.0003039600000000 ] - [ -0.0000020300000000, -0.0000005200000000, 0.0003040300000000 ] - [ -0.0000020300000000, 0.0000006400000000, 0.0003037800000000 ] - [ 0.0002125800000000, -0.0000261500000000, 0.0005803700000000 ] - [ -0.0009366700000000, -0.0000033300000000, 0.0006045400000000 ] - [ 0.0058728000000000, -0.0032903900000000, 0.0086586000000000 ] - [ 0.0056229200000000, 0.0031023200000000, -0.0071747800000000 ] - [ -0.0000007500000000, -0.0000005100000000, 0.0005509900000000 ] - [ -0.0000020200000000, -0.0000000600000000, 0.0005512100000000 ] - [ 0.0000004700000000, -0.0000009300000000, 0.0005560700000000 ] - [ 0.0000005300000000, 0.0000005200000000, 0.0005459100000000 ] - [ -0.0001754100000000, 0.0000001000000000, 0.0003349300000000 ] - [ 0.0002049100000000, 0.0000000000000000, 0.0003353000000000 ] - [ -0.0000044100000000, -0.0000986000000000, 0.0003320700000000 ] - [ -0.0000046100000000, 0.0000987400000000, 0.0003381900000000 ] - [ -0.0000009800000000, -0.0000000200000000, -0.0006029700000000 ] - [ -0.0000009800000000, 0.0000003200000000, -0.0006043300000000 ] - [ -0.0000011500000000, 0.0000001600000000, -0.0006036800000000 ] - [ -0.0000006700000000, 0.0000001500000000, -0.0006036700000000 ] - [ -0.0000005000000000, -0.0000002000000000, -0.0003353500000000 ] - [ -0.0000005200000000, 0.0000000800000000, -0.0003348900000000 ] - [ -0.0000006900000000, -0.0000000500000000, -0.0003351300000000 ] - [ -0.0000002600000000, -0.0000000700000000, -0.0003351400000000 ] - [ -0.0000498000000000, 0.0000000100000000, 0.0005912300000000 ] - [ -0.0001464800000000, 0.0000001300000000, 0.0005893200000000 ] - [ 0.0000037300000000, -0.0000306600000000, 0.0006258300000000 ] - [ 0.0000038400000000, 0.0000312100000000, 0.0005549700000000 ] - [ 0.0000022500000000, -0.0000003400000000, 0.0004461300000000 ] - [ -0.0000031700000000, -0.0000003600000000, 0.0004460800000000 ] - [ -0.0000005100000000, 0.0000012600000000, 0.0004428400000000 ] - [ -0.0000005300000000, -0.0000019200000000, 0.0004493100000000 ] - [ 0.0059656600000000, 0.0033341300000000, -0.0084304600000000 ] - [ 0.0057160100000000, -0.0031461500000000, 0.0074235000000000 ] - [ -0.0009382000000000, 0.0000033200000000, -0.0003658400000000 ] - [ 0.0002297400000000, 0.0000263300000000, -0.0003417900000000 ] - [ -0.0000004700000000, 0.0000000800000000, 0.0004289300000000 ] - [ -0.0000006900000000, 0.0000000700000000, 0.0004289500000000 ] - [ -0.0000010700000000, -0.0000001600000000, 0.0004288600000000 ] - [ -0.0000010800000000, 0.0000003000000000, 0.0004289500000000 ] - [ -0.0000299900000000, -0.0000001800000000, -0.0003042600000000 ] - [ -0.0000845500000000, -0.0000000200000000, -0.0003040100000000 ] - [ 0.0000177400000000, 0.0000593600000000, -0.0005590400000000 ] - [ 0.0000179900000000, -0.0000588400000000, -0.0000495500000000 ] - [ -0.0000001800000000, -0.0000002300000000, 0.0003653600000000 ] - [ -0.0000006800000000, -0.0000002600000000, 0.0003652800000000 ] - [ -0.0000004900000000, -0.0000000500000000, 0.0003645800000000 ] - [ -0.0000004900000000, -0.0000004200000000, 0.0003660100000000 ] - [ -0.0000010600000000, -0.0000009500000000, -0.0005469400000000 ] - [ -0.0000010500000000, 0.0000010800000000, -0.0005554500000000 ] - [ -0.0000025900000000, 0.0000000600000000, -0.0005512100000000 ] - [ 0.0000007000000000, 0.0000000600000000, -0.0005512000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0003126800000000 ] - [ 0.0000000000000000, 0.0000029000000000, 0.0003125600000000 ] - [ -0.0000025100000000, -0.0000014500000000, 0.0003125600000000 ] - [ 0.0000025100000000, -0.0000014500000000, 0.0003125600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0332531300000000 ] - [ 0.0000000000000000, 0.0047152000000000, -0.0096262200000000 ] - [ -0.0040834800000000, -0.0023576000000000, -0.0096262200000000 ] - [ 0.0040834800000000, -0.0023576000000000, -0.0096262200000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0006149900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006143900000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0006149900000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0006149900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003140200000000 ] - [ 0.0000000000000000, 0.0000029900000000, 0.0003156200000000 ] - [ -0.0000025900000000, -0.0000014900000000, 0.0003156200000000 ] - [ 0.0000025900000000, -0.0000014900000000, 0.0003156200000000 ] - [ 0.0002380500000000, 0.0001374400000000, 0.0000575900000000 ] - [ -0.0002380500000000, 0.0001374400000000, 0.0000575900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000827500000000 ] - [ 0.0000000000000000, -0.0002748800000000, 0.0000575900000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0006264900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006259100000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0006264900000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0006264900000000 ] - [ 0.0000641600000000, 0.0000370400000000, 0.0000463900000000 ] - [ -0.0000641600000000, 0.0000370400000000, 0.0000463900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000935000000000 ] - [ 0.0000000000000000, -0.0000740900000000, 0.0000463900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007334100000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0007302000000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0007302000000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0007302000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004656900000000 ] - [ 0.0000000000000000, -0.0000575000000000, -0.0006326800000000 ] - [ 0.0000498000000000, 0.0000287500000000, -0.0006326800000000 ] - [ -0.0000498000000000, 0.0000287500000000, -0.0006326800000000 ] - [ 0.0000007300000000, 0.0000004200000000, -0.0006007000000000 ] - [ -0.0000007300000000, 0.0000004200000000, -0.0006007000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006068000000000 ] - [ 0.0000000000000000, -0.0000008400000000, -0.0006007000000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0007493500000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0007493500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007479300000000 ] - [ 0.0000000000000000, -0.0000001400000000, -0.0007493500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001495000000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0001503900000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0001503900000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0001503900000000 ] - [ 0.0000000000000000, 0.0071066300000000, 0.0096351500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035183700000000 ] - [ 0.0061545200000000, -0.0035533100000000, 0.0096351500000000 ] - [ -0.0061545200000000, -0.0035533100000000, 0.0096351500000000 ] - [ 0.0000000000000000, -0.0000007700000000, 0.0003966600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003964100000000 ] - [ -0.0000006700000000, 0.0000003800000000, 0.0003966600000000 ] - [ 0.0000006700000000, 0.0000003800000000, 0.0003966600000000 ] - [ 0.0000000000000000, -0.0000823100000000, 0.0001894700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001416200000000 ] - [ -0.0000712800000000, 0.0000411500000000, 0.0001894700000000 ] - [ 0.0000712800000000, 0.0000411500000000, 0.0001894700000000 ] - [ 0.0000007200000000, 0.0000004200000000, -0.0007622700000000 ] - [ -0.0000007200000000, 0.0000004200000000, -0.0007622700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007617600000000 ] - [ 0.0000000000000000, -0.0000008300000000, -0.0007622700000000 ] - [ -0.0000002500000000, -0.0000001400000000, -0.0004941500000000 ] - [ 0.0000002500000000, -0.0000001400000000, -0.0004941500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004924900000000 ] - [ 0.0000000000000000, 0.0000002900000000, -0.0004941500000000 ] - [ 0.0000000000000000, -0.0000158000000000, 0.0005830200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002381200000000 ] - [ -0.0000136800000000, 0.0000079000000000, 0.0005830200000000 ] - [ 0.0000136800000000, 0.0000079000000000, 0.0005830200000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002906800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002938100000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0002906800000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0002906800000000 ] - [ -0.0060605000000000, -0.0034990300000000, 0.0085871200000000 ] - [ 0.0060605000000000, -0.0034990300000000, 0.0085871200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025596300000000 ] - [ 0.0000000000000000, 0.0069980600000000, 0.0085871200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002753200000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0002767300000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0002767300000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0002767300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004707500000000 ] - [ 0.0000000000000000, -0.0000124400000000, -0.0003500800000000 ] - [ 0.0000107700000000, 0.0000062200000000, -0.0003500800000000 ] - [ -0.0000107700000000, 0.0000062200000000, -0.0003500800000000 ] - [ 0.0000000000000000, -0.0000009000000000, 0.0002119000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002123400000000 ] - [ -0.0000007800000000, 0.0000004500000000, 0.0002119000000000 ] - [ 0.0000007800000000, 0.0000004500000000, 0.0002119000000000 ] - [ 0.0000008500000000, 0.0000004900000000, -0.0007109300000000 ] - [ -0.0000008500000000, 0.0000004900000000, -0.0007109300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007064600000000 ] - [ 0.0000000000000000, -0.0000009800000000, -0.0007109300000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0003119600000000 ] - [ 0.0000000000000000, -0.0000029600000000, -0.0003126300000000 ] - [ 0.0000025600000000, 0.0000014800000000, -0.0003126300000000 ] - [ -0.0000025600000000, 0.0000014800000000, -0.0003126300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0324111000000000 ] - [ 0.0000000000000000, -0.0047154600000000, 0.0087928000000000 ] - [ 0.0040837100000000, 0.0023577300000000, 0.0087928000000000 ] - [ -0.0040837100000000, 0.0023577300000000, 0.0087928000000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0000101900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000095400000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0000101900000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0000101900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003138400000000 ] - [ 0.0000000000000000, -0.0000029500000000, -0.0003156700000000 ] - [ 0.0000025500000000, 0.0000014700000000, -0.0003156700000000 ] - [ -0.0000025500000000, 0.0000014700000000, -0.0003156700000000 ] - [ -0.0002364000000000, -0.0001364900000000, -0.0006620100000000 ] - [ 0.0002364000000000, -0.0001364900000000, -0.0006620100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005238100000000 ] - [ 0.0000000000000000, 0.0002729800000000, -0.0006620100000000 ] - [ 0.0000000000000000, 0.0000001800000000, 0.0000007700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000013100000000 ] - [ 0.0000001600000000, -0.0000000900000000, 0.0000007700000000 ] - [ -0.0000001600000000, -0.0000000900000000, 0.0000007700000000 ] - [ -0.0000620700000000, -0.0000358400000000, -0.0006735000000000 ] - [ 0.0000620700000000, -0.0000358400000000, -0.0006735000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005347300000000 ] - [ 0.0000000000000000, 0.0000716800000000, -0.0006735000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001002400000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0001042800000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0001042800000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0001042800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003933000000000 ] - [ 0.0000000000000000, 0.0000566400000000, -0.0002266900000000 ] - [ -0.0000490500000000, -0.0000283200000000, -0.0002266900000000 ] - [ 0.0000490500000000, -0.0000283200000000, -0.0002266900000000 ] - [ -0.0000007600000000, -0.0000004400000000, -0.0002920800000000 ] - [ 0.0000007600000000, -0.0000004400000000, -0.0002920800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002861000000000 ] - [ 0.0000000000000000, 0.0000008800000000, -0.0002920800000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0004331100000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0004331100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004345200000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0004331100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004589700000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0004581300000000 ] - [ -0.0000000400000000, -0.0000000300000000, 0.0004581300000000 ] - [ 0.0000000400000000, -0.0000000300000000, 0.0004581300000000 ] - [ 0.0000000000000000, -0.0068791800000000, -0.0083377600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023128900000000 ] - [ -0.0059575400000000, 0.0034395900000000, -0.0083377600000000 ] - [ 0.0059575400000000, 0.0034395900000000, -0.0083377600000000 ] - [ 0.0000000000000000, 0.0000007700000000, 0.0007067400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007071600000000 ] - [ 0.0000006700000000, -0.0000003900000000, 0.0007067400000000 ] - [ -0.0000006700000000, -0.0000003900000000, 0.0007067400000000 ] - [ 0.0000000000000000, 0.0000817200000000, 0.0004813200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005304600000000 ] - [ 0.0000707700000000, -0.0000408600000000, 0.0004813200000000 ] - [ -0.0000707700000000, -0.0000408600000000, 0.0004813200000000 ] - [ -0.0000007400000000, -0.0000004300000000, -0.0004465200000000 ] - [ 0.0000007400000000, -0.0000004300000000, -0.0004465200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004470600000000 ] - [ 0.0000000000000000, 0.0000008600000000, -0.0004465200000000 ] - [ 0.0000002500000000, 0.0000001400000000, -0.0001768900000000 ] - [ -0.0000002500000000, 0.0000001400000000, -0.0001768900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001785800000000 ] - [ 0.0000000000000000, -0.0000002800000000, -0.0001768900000000 ] - [ 0.0000000000000000, 0.0000153300000000, 0.0006007900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009409000000000 ] - [ 0.0000132700000000, -0.0000076600000000, 0.0006007900000000 ] - [ -0.0000132700000000, -0.0000076600000000, 0.0006007900000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0006023300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005992000000000 ] - [ 0.0000000600000000, -0.0000000400000000, 0.0006023300000000 ] - [ -0.0000000600000000, -0.0000000400000000, 0.0006023300000000 ] - [ 0.0062577500000000, 0.0036129100000000, -0.0094079500000000 ] - [ -0.0062577500000000, 0.0036129100000000, -0.0094079500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032890900000000 ] - [ 0.0000000000000000, -0.0072258300000000, -0.0094079500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005843100000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0005829600000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0005829600000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0005829600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001389400000000 ] - [ 0.0000000000000000, 0.0000129600000000, -0.0002568900000000 ] - [ -0.0000112300000000, -0.0000064800000000, -0.0002568900000000 ] - [ 0.0000112300000000, -0.0000064800000000, -0.0002568900000000 ] - [ 0.0000000000000000, 0.0000009100000000, 0.0005201200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005196500000000 ] - [ 0.0000007800000000, -0.0000004500000000, 0.0005201200000000 ] - [ -0.0000007800000000, -0.0000004500000000, 0.0005201200000000 ] - [ -0.0000008000000000, -0.0000004600000000, -0.0003923800000000 ] - [ 0.0000008000000000, -0.0000004600000000, -0.0003923800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003968400000000 ] - [ 0.0000000000000000, 0.0000009300000000, -0.0003923800000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002784600000000, -0.0000004400000000, -0.0000003100000000 ] - [ 0.0002582700000000, 0.0000005700000000, 0.0000003400000000 ] - [ 0.0000246600000000, -0.0001756300000000, -0.0000632600000000 ] - [ 0.0000263900000000, 0.0001754000000000, 0.0000634900000000 ] - [ -0.0000007900000000, 0.0000000000000000, -0.0004170200000000 ] - [ -0.0000008300000000, -0.0000000300000000, -0.0004170600000000 ] - [ -0.0000006600000000, -0.0000001000000000, -0.0004169300000000 ] - [ -0.0000007100000000, 0.0000001100000000, -0.0004171200000000 ] - [ -0.0336785600000000, -0.0000012500000000, 0.0003038100000000 ] - [ 0.0114387300000000, 0.0000008600000000, 0.0003008400000000 ] - [ 0.0003798800000000, -0.0063842300000000, 0.0043849400000000 ] - [ 0.0003796800000000, 0.0063830300000000, -0.0037821300000000 ] - [ -0.0000008900000000, -0.0000000100000000, 0.0000000600000000 ] - [ -0.0000008400000000, -0.0000000300000000, 0.0000000800000000 ] - [ -0.0000007000000000, -0.0000000800000000, -0.0000001800000000 ] - [ -0.0000007000000000, 0.0000000600000000, 0.0000002700000000 ] - [ -0.0000010900000000, 0.0000016300000000, -0.0003057000000000 ] - [ -0.0000011400000000, -0.0000015300000000, -0.0002971500000000 ] - [ 0.0000016000000000, 0.0000000700000000, -0.0003014300000000 ] - [ -0.0000045800000000, 0.0000000500000000, -0.0003014100000000 ] - [ -0.0000073000000000, 0.0000000000000000, 0.0003129000000000 ] - [ 0.0000075000000000, -0.0000000300000000, 0.0003128200000000 ] - [ -0.0000005100000000, -0.0000046500000000, 0.0003154600000000 ] - [ -0.0000005500000000, 0.0000046000000000, 0.0003102200000000 ] - [ -0.0000014500000000, -0.0000009800000000, -0.0003129600000000 ] - [ -0.0000014300000000, 0.0000009200000000, -0.0003128600000000 ] - [ -0.0000030600000000, 0.0000000000000000, -0.0003129000000000 ] - [ -0.0000017000000000, 0.0000000800000000, -0.0003129200000000 ] - [ -0.0002785300000000, -0.0000001200000000, 0.0004170400000000 ] - [ 0.0002584900000000, 0.0000000900000000, 0.0004168900000000 ] - [ 0.0000252900000000, -0.0001755800000000, 0.0001794800000000 ] - [ 0.0000256800000000, 0.0001754100000000, 0.0006540300000000 ] - [ 0.0000009400000000, 0.0000003500000000, -0.0004281000000000 ] - [ -0.0000051900000000, -0.0000000800000000, -0.0004282200000000 ] - [ 0.0000000800000000, 0.0000005700000000, -0.0004305600000000 ] - [ -0.0000000100000000, -0.0000004400000000, -0.0004256600000000 ] - [ -0.0000009600000000, 0.0000003800000000, -0.0004467200000000 ] - [ -0.0000009600000000, 0.0000002900000000, -0.0004469500000000 ] - [ -0.0000008900000000, 0.0000003400000000, -0.0004469000000000 ] - [ -0.0000002900000000, 0.0000003300000000, -0.0004469200000000 ] - [ 0.0058708800000000, -0.0032891200000000, -0.0086427300000000 ] - [ 0.0056210100000000, 0.0031010800000000, 0.0071874800000000 ] - [ 0.0002128500000000, -0.0000261200000000, -0.0005660400000000 ] - [ -0.0009367100000000, -0.0000033200000000, -0.0005902500000000 ] - [ -0.0000026100000000, 0.0000005000000000, 0.0003036000000000 ] - [ -0.0000011300000000, 0.0000000600000000, 0.0003038300000000 ] - [ -0.0000001200000000, -0.0000012300000000, 0.0002947400000000 ] - [ -0.0000001800000000, 0.0000016300000000, 0.0003123900000000 ] - [ -0.0000002900000000, -0.0000001800000000, 0.0006032400000000 ] - [ -0.0000005100000000, -0.0000001700000000, 0.0006032400000000 ] - [ -0.0000014600000000, -0.0000007000000000, 0.0006031500000000 ] - [ -0.0000014600000000, 0.0000003900000000, 0.0006032900000000 ] - [ 0.0000057900000000, 0.0000000400000000, 0.0005505100000000 ] - [ 0.0000064500000000, -0.0000002600000000, 0.0005510200000000 ] - [ -0.0000212100000000, -0.0000161600000000, 0.0003915800000000 ] - [ -0.0000217800000000, 0.0000161200000000, 0.0007097000000000 ] - [ -0.0000012000000000, 0.0000000600000000, 0.0003350600000000 ] - [ -0.0000011700000000, 0.0000000700000000, 0.0003351100000000 ] - [ -0.0000003500000000, 0.0000005300000000, 0.0003351100000000 ] - [ -0.0000003400000000, -0.0000004500000000, 0.0003350700000000 ] - [ -0.0000044400000000, -0.0000983600000000, -0.0006001600000000 ] - [ -0.0000046500000000, 0.0000987200000000, -0.0006062900000000 ] - [ -0.0001752100000000, 0.0000001900000000, -0.0006030700000000 ] - [ 0.0002045500000000, 0.0000000900000000, -0.0006033900000000 ] - [ -0.0000004400000000, 0.0000015100000000, -0.0003319000000000 ] - [ -0.0000004600000000, -0.0000016200000000, -0.0003383500000000 ] - [ 0.0000022600000000, -0.0000000500000000, -0.0003351300000000 ] - [ -0.0000030700000000, -0.0000000700000000, -0.0003351400000000 ] - [ -0.0000043800000000, 0.0000001500000000, 0.0005894300000000 ] - [ 0.0000040200000000, 0.0000001500000000, 0.0005893200000000 ] - [ -0.0000009400000000, -0.0000027100000000, 0.0005902900000000 ] - [ -0.0000009300000000, 0.0000030000000000, 0.0005884700000000 ] - [ 0.0000000200000000, -0.0000003500000000, 0.0004468100000000 ] - [ -0.0000002100000000, -0.0000003600000000, 0.0004467500000000 ] - [ -0.0000006000000000, -0.0000005500000000, 0.0004468500000000 ] - [ -0.0000006200000000, -0.0000001000000000, 0.0004465900000000 ] - [ -0.0000009600000000, 0.0000003900000000, -0.0003651800000000 ] - [ -0.0000009500000000, 0.0000001000000000, -0.0003644300000000 ] - [ -0.0000007000000000, 0.0000002500000000, -0.0003647900000000 ] - [ -0.0000011700000000, 0.0000002400000000, -0.0003648200000000 ] - [ 0.0002290600000000, 0.0000261700000000, 0.0004047800000000 ] - [ -0.0009380800000000, 0.0000031500000000, 0.0004288900000000 ] - [ 0.0057194600000000, -0.0031487100000000, -0.0073626300000000 ] - [ 0.0059691900000000, 0.0033363700000000, 0.0084956500000000 ] - [ -0.0000001600000000, -0.0000000700000000, -0.0003038300000000 ] - [ -0.0000006000000000, -0.0000000600000000, -0.0003038600000000 ] - [ -0.0000003700000000, 0.0000000400000000, -0.0003045200000000 ] - [ -0.0000003800000000, -0.0000002000000000, -0.0003031000000000 ] - [ -0.0000301400000000, -0.0000003500000000, 0.0003652200000000 ] - [ -0.0000844500000000, -0.0000002100000000, 0.0003648600000000 ] - [ 0.0000176000000000, 0.0000590800000000, 0.0006195600000000 ] - [ 0.0000178500000000, -0.0000588900000000, 0.0001108200000000 ] - [ 0.0000035400000000, -0.0000303900000000, -0.0005870900000000 ] - [ 0.0000036600000000, 0.0000307500000000, -0.0005150900000000 ] - [ -0.0000493600000000, -0.0000000800000000, -0.0005519200000000 ] - [ -0.0001488400000000, 0.0000000600000000, -0.0005500400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0002730200000000, 0.0003572200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002189800000000 ] - [ 0.0002364400000000, -0.0001365100000000, 0.0003572200000000 ] - [ -0.0002364400000000, -0.0001365100000000, 0.0003572200000000 ] - [ 0.0000000000000000, 0.0000002400000000, -0.0001047200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001053700000000 ] - [ 0.0000002100000000, -0.0000001200000000, -0.0001047200000000 ] - [ -0.0000002100000000, -0.0000001200000000, -0.0001047200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0324728300000000 ] - [ 0.0000000000000000, -0.0047153900000000, -0.0089075800000000 ] - [ 0.0040836500000000, 0.0023576900000000, -0.0089075800000000 ] - [ -0.0040836500000000, 0.0023576900000000, -0.0089075800000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0003141500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003135800000000 ] - [ -0.0000000300000000, 0.0000000100000000, 0.0003141500000000 ] - [ 0.0000000300000000, 0.0000000100000000, 0.0003141500000000 ] - [ -0.0000043200000000, 0.0000024900000000, 0.0000109900000000 ] - [ 0.0000043200000000, 0.0000024900000000, 0.0000109900000000 ] - [ 0.0000000000000000, -0.0000049800000000, 0.0000109900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000047400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006324100000000 ] - [ 0.0000000000000000, -0.0000029200000000, 0.0006277900000000 ] - [ 0.0000025300000000, 0.0000014600000000, 0.0006277900000000 ] - [ -0.0000025300000000, 0.0000014600000000, 0.0006277900000000 ] - [ -0.0000009200000000, 0.0000005300000000, -0.0000005900000000 ] - [ 0.0000009200000000, 0.0000005300000000, -0.0000005900000000 ] - [ 0.0000000000000000, -0.0000010600000000, -0.0000005900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000032500000000 ] - [ 0.0000000000000000, 0.0000715900000000, 0.0007758600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006372600000000 ] - [ 0.0000620000000000, -0.0000357900000000, 0.0007758600000000 ] - [ -0.0000620000000000, -0.0000357900000000, 0.0007758600000000 ] - [ 0.0000000000000000, -0.0000005300000000, -0.0005821600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005913600000000 ] - [ -0.0000004600000000, 0.0000002700000000, -0.0005821600000000 ] - [ 0.0000004600000000, 0.0000002700000000, -0.0005821600000000 ] - [ 0.0000001500000000, -0.0000000900000000, -0.0006023100000000 ] - [ -0.0000001500000000, -0.0000000900000000, -0.0006023100000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0006023100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006008800000000 ] - [ -0.0059561000000000, 0.0034387500000000, 0.0083498400000000 ] - [ 0.0059561000000000, 0.0034387500000000, 0.0083498400000000 ] - [ 0.0000000000000000, -0.0068775100000000, 0.0083498400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023253900000000 ] - [ 0.0000000000000000, 0.0000009100000000, 0.0001483700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001423600000000 ] - [ 0.0000007900000000, -0.0000004600000000, 0.0001483700000000 ] - [ -0.0000007900000000, -0.0000004600000000, 0.0001483700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004446500000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0004455200000000 ] - [ -0.0000000800000000, -0.0000000400000000, 0.0004455200000000 ] - [ 0.0000000800000000, -0.0000000400000000, 0.0004455200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005134300000000 ] - [ 0.0000000000000000, 0.0000560000000000, 0.0003461000000000 ] - [ -0.0000485000000000, -0.0000280000000000, 0.0003461000000000 ] - [ 0.0000485000000000, -0.0000280000000000, 0.0003461000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001759200000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0001772100000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0001772100000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0001772100000000 ] - [ 0.0000706600000000, -0.0000407900000000, -0.0007507000000000 ] - [ -0.0000706600000000, -0.0000407900000000, -0.0007507000000000 ] - [ 0.0000000000000000, 0.0000815900000000, -0.0007507000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007997800000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0004927400000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0004927400000000 ] - [ 0.0000000000000000, 0.0000001600000000, -0.0004927400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004896400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004337500000000 ] - [ 0.0000000000000000, -0.0000028900000000, 0.0004328600000000 ] - [ 0.0000025000000000, 0.0000014400000000, 0.0004328600000000 ] - [ -0.0000025000000000, 0.0000014400000000, 0.0004328600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002893200000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0002911300000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0002911300000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0002911300000000 ] - [ -0.0000002900000000, 0.0000001700000000, -0.0005209000000000 ] - [ 0.0000002900000000, 0.0000001700000000, -0.0005209000000000 ] - [ 0.0000000000000000, -0.0000003400000000, -0.0005209000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005194000000000 ] - [ 0.0000000000000000, -0.0072293200000000, 0.0094715100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033526000000000 ] - [ -0.0062607700000000, 0.0036146600000000, 0.0094715100000000 ] - [ 0.0062607700000000, 0.0036146600000000, 0.0094715100000000 ] - [ 0.0000000000000000, -0.0000009000000000, -0.0004581500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004576900000000 ] - [ -0.0000007800000000, 0.0000004500000000, -0.0004581500000000 ] - [ 0.0000007800000000, 0.0000004500000000, -0.0004581500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002017100000000 ] - [ 0.0000000000000000, 0.0000129200000000, 0.0003179200000000 ] - [ -0.0000111900000000, -0.0000064600000000, 0.0003179200000000 ] - [ 0.0000111900000000, -0.0000064600000000, 0.0003179200000000 ] - [ 0.0000128000000000, -0.0000073900000000, -0.0005608200000000 ] - [ -0.0000128000000000, -0.0000073900000000, -0.0005608200000000 ] - [ 0.0000000000000000, 0.0000147800000000, -0.0005608200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009033600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0002750000000000, -0.0003577700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002173500000000 ] - [ -0.0002381600000000, 0.0001375000000000, -0.0003577700000000 ] - [ 0.0002381600000000, 0.0001375000000000, -0.0003577700000000 ] - [ 0.0000000000000000, -0.0000002500000000, -0.0007302500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007296500000000 ] - [ -0.0000002100000000, 0.0000001200000000, -0.0007302500000000 ] - [ 0.0000002100000000, 0.0000001200000000, -0.0007302500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0330858900000000 ] - [ 0.0000000000000000, 0.0047152300000000, 0.0095139000000000 ] - [ -0.0040835100000000, -0.0023576100000000, 0.0095139000000000 ] - [ 0.0040835100000000, -0.0023576100000000, 0.0095139000000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0003142800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003136400000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0003142800000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0003142800000000 ] - [ 0.0000042900000000, -0.0000024800000000, -0.0006175400000000 ] - [ -0.0000042900000000, -0.0000024800000000, -0.0006175400000000 ] - [ 0.0000000000000000, 0.0000049500000000, -0.0006175400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006112800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000027100000000 ] - [ 0.0000000000000000, 0.0000030400000000, 0.0000009300000000 ] - [ -0.0000026400000000, -0.0000015200000000, 0.0000009300000000 ] - [ 0.0000026400000000, -0.0000015200000000, 0.0000009300000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0006268900000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0006268900000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0006268900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006257000000000 ] - [ 0.0000000000000000, -0.0000740500000000, 0.0000586600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001984500000000 ] - [ -0.0000641300000000, 0.0000370300000000, 0.0000586600000000 ] - [ 0.0000641300000000, 0.0000370300000000, 0.0000586600000000 ] - [ 0.0000000000000000, 0.0000005200000000, -0.0002754800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002662400000000 ] - [ 0.0000004500000000, -0.0000002600000000, -0.0002754800000000 ] - [ -0.0000004500000000, -0.0000002600000000, -0.0002754800000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0002899500000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0002899500000000 ] - [ 0.0000000000000000, -0.0000001600000000, -0.0002899500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002913900000000 ] - [ 0.0061532100000000, -0.0035525600000000, -0.0096194700000000 ] - [ -0.0061532100000000, -0.0035525600000000, -0.0096194700000000 ] - [ 0.0000000000000000, 0.0071051200000000, -0.0096194700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035033200000000 ] - [ 0.0000000000000000, -0.0000009100000000, 0.0004563500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004625000000000 ] - [ -0.0000007900000000, 0.0000004600000000, 0.0004563500000000 ] - [ 0.0000007900000000, 0.0000004600000000, 0.0004563500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007609300000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0007602600000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0007602600000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0007602600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005868400000000 ] - [ 0.0000000000000000, -0.0000568700000000, 0.0007542900000000 ] - [ 0.0000492500000000, 0.0000284400000000, 0.0007542900000000 ] - [ -0.0000492500000000, 0.0000284400000000, 0.0007542900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004918900000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0004904300000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0004904300000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0004904300000000 ] - [ -0.0000711600000000, 0.0000410800000000, -0.0004551000000000 ] - [ 0.0000711600000000, 0.0000410800000000, -0.0004551000000000 ] - [ 0.0000000000000000, -0.0000821700000000, -0.0004551000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004073100000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0001752200000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0001752200000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0001752200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001782900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007467400000000 ] - [ 0.0000000000000000, 0.0000029000000000, 0.0007476400000000 ] - [ -0.0000025100000000, -0.0000014500000000, 0.0007476400000000 ] - [ 0.0000025100000000, -0.0000014500000000, 0.0007476400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006027400000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0006008900000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0006008900000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0006008900000000 ] - [ 0.0000003000000000, -0.0000001700000000, -0.0002084900000000 ] - [ -0.0000003000000000, -0.0000001700000000, -0.0002084900000000 ] - [ 0.0000000000000000, 0.0000003400000000, -0.0002084900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002100200000000 ] - [ 0.0000000000000000, 0.0070013600000000, -0.0085252600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024977200000000 ] - [ 0.0060633600000000, -0.0035006800000000, -0.0085252600000000 ] - [ -0.0060633600000000, -0.0035006800000000, -0.0085252600000000 ] - [ 0.0000000000000000, 0.0000009000000000, -0.0001469100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001473200000000 ] - [ 0.0000007800000000, -0.0000004500000000, -0.0001469100000000 ] - [ -0.0000007800000000, -0.0000004500000000, -0.0001469100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005294300000000 ] - [ 0.0000000000000000, -0.0000124100000000, 0.0004102000000000 ] - [ 0.0000107500000000, 0.0000062100000000, 0.0004102000000000 ] - [ -0.0000107500000000, 0.0000062100000000, 0.0004102000000000 ] - [ -0.0000131300000000, 0.0000075800000000, -0.0005408800000000 ] - [ 0.0000131300000000, 0.0000075800000000, -0.0005408800000000 ] - [ 0.0000000000000000, -0.0000151600000000, -0.0005408800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001936000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000010900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000015500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000006600000000, 0.0000005000000000, 0.0000000100000000 ] - [ -0.0000006600000000, -0.0000005000000000, -0.0000000100000000 ] - [ -0.0000074100000000, 0.0000000100000000, -0.0004170300000000 ] - [ 0.0000074900000000, 0.0000000000000000, -0.0004170300000000 ] - [ -0.0000005900000000, -0.0000046600000000, -0.0004196300000000 ] - [ -0.0000005900000000, 0.0000046500000000, -0.0004144200000000 ] - [ -0.0000008600000000, -0.0000000900000000, 0.0003014900000000 ] - [ -0.0000008300000000, -0.0000000600000000, 0.0003014500000000 ] - [ -0.0000007100000000, -0.0000001500000000, 0.0003013500000000 ] - [ -0.0000006500000000, 0.0000000400000000, 0.0003015100000000 ] - [ -0.0337122400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0114413000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003819400000000, -0.0063838500000000, -0.0040794200000000 ] - [ 0.0003819400000000, 0.0063838500000000, 0.0040794200000000 ] - [ -0.0000007100000000, 0.0000001500000000, -0.0003013500000000 ] - [ -0.0000006500000000, -0.0000000400000000, -0.0003015100000000 ] - [ -0.0000008300000000, 0.0000000600000000, -0.0003014500000000 ] - [ -0.0000008600000000, 0.0000000900000000, -0.0003014900000000 ] - [ -0.0002784300000000, 0.0000004100000000, 0.0003126000000000 ] - [ 0.0002584300000000, -0.0000005700000000, 0.0003132500000000 ] - [ 0.0000262300000000, -0.0001752900000000, 0.0003761000000000 ] - [ 0.0000245000000000, 0.0001755300000000, 0.0002499500000000 ] - [ 0.0000262300000000, 0.0001752900000000, -0.0003761000000000 ] - [ 0.0000245000000000, -0.0001755300000000, -0.0002499500000000 ] - [ 0.0002584300000000, 0.0000005700000000, -0.0003132500000000 ] - [ -0.0002784300000000, -0.0000004100000000, -0.0003126000000000 ] - [ -0.0000074100000000, -0.0000000100000000, 0.0004170300000000 ] - [ 0.0000074900000000, 0.0000000000000000, 0.0004170300000000 ] - [ -0.0000005900000000, -0.0000046500000000, 0.0004144200000000 ] - [ -0.0000005900000000, 0.0000046600000000, 0.0004196300000000 ] - [ -0.0000005600000000, -0.0000000800000000, -0.0004281500000000 ] - [ -0.0000008000000000, -0.0000000700000000, -0.0004281400000000 ] - [ -0.0000017400000000, -0.0000006300000000, -0.0004280400000000 ] - [ -0.0000017400000000, 0.0000004800000000, -0.0004282900000000 ] - [ 0.0059612600000000, 0.0033308000000000, -0.0084919600000000 ] - [ 0.0057118200000000, -0.0031428100000000, 0.0073244500000000 ] - [ -0.0009372500000000, 0.0000034600000000, -0.0004463800000000 ] - [ 0.0002312300000000, 0.0000264500000000, -0.0004223900000000 ] - [ -0.0000007300000000, -0.0000002400000000, -0.0005896000000000 ] - [ -0.0000007500000000, 0.0000000200000000, -0.0005890100000000 ] - [ -0.0000009300000000, -0.0000001100000000, -0.0005892700000000 ] - [ -0.0000005000000000, -0.0000001200000000, -0.0005893500000000 ] - [ 0.0000059100000000, -0.0000000300000000, 0.0003030800000000 ] - [ 0.0000049000000000, 0.0000002400000000, 0.0003036000000000 ] - [ -0.0000227800000000, -0.0000158100000000, 0.0004623300000000 ] - [ -0.0000222300000000, 0.0000158600000000, 0.0001440300000000 ] - [ -0.0000010500000000, -0.0000006500000000, 0.0006027800000000 ] - [ -0.0000023700000000, -0.0000002000000000, 0.0006029700000000 ] - [ 0.0000001200000000, -0.0000010300000000, 0.0006077800000000 ] - [ 0.0000001800000000, 0.0000003700000000, 0.0005977200000000 ] - [ -0.0000004300000000, -0.0000001000000000, 0.0005507500000000 ] - [ -0.0000009000000000, -0.0000001100000000, 0.0005508200000000 ] - [ -0.0000007100000000, 0.0000000700000000, 0.0005500600000000 ] - [ -0.0000007200000000, -0.0000002500000000, 0.0005514800000000 ] - [ -0.0000494500000000, -0.0000001100000000, 0.0003356700000000 ] - [ -0.0001457700000000, 0.0000000100000000, 0.0003338500000000 ] - [ 0.0000037900000000, -0.0000306400000000, 0.0003705200000000 ] - [ 0.0000039200000000, 0.0000309100000000, 0.0002992400000000 ] - [ 0.0000001200000000, 0.0000010300000000, -0.0006077800000000 ] - [ 0.0000001800000000, -0.0000003700000000, -0.0005977200000000 ] - [ -0.0000023700000000, 0.0000002000000000, -0.0006029700000000 ] - [ -0.0000010500000000, 0.0000006500000000, -0.0006027800000000 ] - [ 0.0000037900000000, 0.0000306400000000, -0.0003705200000000 ] - [ 0.0000039200000000, -0.0000309100000000, -0.0002992400000000 ] - [ -0.0001457700000000, -0.0000000100000000, -0.0003338500000000 ] - [ -0.0000494500000000, 0.0000001100000000, -0.0003356700000000 ] - [ -0.0000005000000000, 0.0000001200000000, 0.0005893500000000 ] - [ -0.0000009300000000, 0.0000001100000000, 0.0005892700000000 ] - [ -0.0000007300000000, 0.0000002400000000, 0.0005896000000000 ] - [ -0.0000007500000000, -0.0000000200000000, 0.0005890100000000 ] - [ 0.0002312300000000, -0.0000264500000000, 0.0004223900000000 ] - [ -0.0009372500000000, -0.0000034600000000, 0.0004463800000000 ] - [ 0.0059612600000000, -0.0033308000000000, 0.0084919600000000 ] - [ 0.0057118200000000, 0.0031428100000000, -0.0073244500000000 ] - [ -0.0000007500000000, -0.0000007600000000, -0.0003603100000000 ] - [ -0.0000007600000000, 0.0000013100000000, -0.0003687800000000 ] - [ -0.0000023000000000, 0.0000002900000000, -0.0003645300000000 ] - [ 0.0000010300000000, 0.0000002700000000, -0.0003645500000000 ] - [ -0.0000005600000000, 0.0000000800000000, 0.0004281500000000 ] - [ -0.0000008000000000, 0.0000000700000000, 0.0004281400000000 ] - [ -0.0000017400000000, -0.0000004800000000, 0.0004282900000000 ] - [ -0.0000017400000000, 0.0000006300000000, 0.0004280400000000 ] - [ 0.0000059100000000, 0.0000000300000000, -0.0003030800000000 ] - [ 0.0000049000000000, -0.0000002400000000, -0.0003036000000000 ] - [ -0.0000222300000000, -0.0000158600000000, -0.0001440300000000 ] - [ -0.0000227800000000, 0.0000158100000000, -0.0004623300000000 ] - [ 0.0000010300000000, -0.0000002700000000, 0.0003645500000000 ] - [ -0.0000023000000000, -0.0000002900000000, 0.0003645300000000 ] - [ -0.0000007500000000, 0.0000007600000000, 0.0003603100000000 ] - [ -0.0000007600000000, -0.0000013100000000, 0.0003687800000000 ] - [ -0.0000007100000000, -0.0000000700000000, -0.0005500600000000 ] - [ -0.0000007200000000, 0.0000002500000000, -0.0005514800000000 ] - [ -0.0000009000000000, 0.0000001100000000, -0.0005508200000000 ] - [ -0.0000004300000000, 0.0000001000000000, -0.0005507500000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0003167200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003130300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003130300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003130300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001031000000000 ] - [ 0.0000000000000000, 0.0000030100000000, -0.0001014200000000 ] - [ -0.0000026000000000, -0.0000015000000000, -0.0001014200000000 ] - [ 0.0000026000000000, -0.0000015000000000, -0.0001014200000000 ] - [ 0.0000000000000000, -0.0000003100000000, 0.0006161400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006154800000000 ] - [ -0.0000002700000000, 0.0000001600000000, 0.0006161400000000 ] - [ 0.0000002700000000, 0.0000001600000000, 0.0006161400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0327779800000000 ] - [ 0.0000000000000000, 0.0047108400000000, -0.0092162900000000 ] - [ -0.0040797000000000, -0.0023554200000000, -0.0092162900000000 ] - [ 0.0040797000000000, -0.0023554200000000, -0.0092162900000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0000136200000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0000136200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000130100000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0000136200000000 ] - [ 0.0000000000000000, -0.0002736200000000, 0.0006736600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005350100000000 ] - [ -0.0002369600000000, 0.0001368100000000, 0.0006736600000000 ] - [ 0.0002369600000000, 0.0001368100000000, 0.0006736600000000 ] - [ 0.0002386900000000, 0.0001378100000000, 0.0000474200000000 ] - [ -0.0002386900000000, 0.0001378100000000, 0.0000474200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000934400000000 ] - [ 0.0000000000000000, -0.0002756200000000, 0.0000474200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007308200000000 ] - [ 0.0000000000000000, 0.0000030100000000, 0.0007325600000000 ] - [ -0.0000026000000000, -0.0000015000000000, 0.0007325600000000 ] - [ 0.0000026000000000, -0.0000015000000000, 0.0007325600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005883600000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0005874600000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0005874600000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0005874600000000 ] - [ -0.0060437900000000, -0.0034893800000000, 0.0084991400000000 ] - [ 0.0060437900000000, -0.0034893800000000, 0.0084991400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024950000000000 ] - [ 0.0000000000000000, 0.0069787700000000, 0.0084991400000000 ] - [ -0.0000002300000000, -0.0000001300000000, -0.0007515500000000 ] - [ 0.0000002300000000, -0.0000001300000000, -0.0007515500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007500000000000 ] - [ 0.0000000000000000, 0.0000002600000000, -0.0007515500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002728200000000 ] - [ 0.0000000000000000, -0.0000567900000000, 0.0001058800000000 ] - [ 0.0000491900000000, 0.0000284000000000, 0.0001058800000000 ] - [ -0.0000491900000000, 0.0000284000000000, 0.0001058800000000 ] - [ 0.0000000000000000, -0.0000007200000000, 0.0004505600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004501700000000 ] - [ -0.0000006200000000, 0.0000003600000000, 0.0004505600000000 ] - [ 0.0000006200000000, 0.0000003600000000, 0.0004505600000000 ] - [ 0.0000000000000000, -0.0000008300000000, 0.0003983200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003990100000000 ] - [ -0.0000007200000000, 0.0000004100000000, 0.0003983200000000 ] - [ 0.0000007200000000, 0.0000004100000000, 0.0003983200000000 ] - [ 0.0000000000000000, -0.0000157100000000, 0.0003315600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000148300000000 ] - [ -0.0000136100000000, 0.0000078600000000, 0.0003315600000000 ] - [ 0.0000136100000000, 0.0000078600000000, 0.0003315600000000 ] - [ 0.0000006300000000, 0.0000003600000000, -0.0007657100000000 ] - [ -0.0000006300000000, 0.0000003600000000, -0.0007657100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007661700000000 ] - [ 0.0000000000000000, -0.0000007300000000, -0.0007657100000000 ] - [ 0.0000132300000000, 0.0000076400000000, -0.0003507800000000 ] - [ -0.0000132300000000, 0.0000076400000000, -0.0003507800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006923300000000 ] - [ 0.0000000000000000, -0.0000152800000000, -0.0003507800000000 ] - [ 0.0000000000000000, 0.0000003000000000, 0.0004352200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004366700000000 ] - [ 0.0000002600000000, -0.0000001500000000, 0.0004352200000000 ] - [ -0.0000002600000000, -0.0000001500000000, 0.0004352200000000 ] - [ 0.0000000000000000, 0.0072062700000000, 0.0094894700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033935600000000 ] - [ 0.0062408200000000, -0.0036031400000000, 0.0094894700000000 ] - [ -0.0062408200000000, -0.0036031400000000, 0.0094894700000000 ] - [ 0.0000007900000000, 0.0000004600000000, -0.0005258400000000 ] - [ -0.0000007900000000, 0.0000004600000000, -0.0005258400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005213500000000 ] - [ 0.0000000000000000, -0.0000009200000000, -0.0005258400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002752100000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0002762300000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0002762300000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0002762300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003447700000000 ] - [ 0.0000000000000000, -0.0000577200000000, -0.0005120200000000 ] - [ 0.0000499800000000, 0.0000288600000000, -0.0005120200000000 ] - [ -0.0000499800000000, 0.0000288600000000, -0.0005120200000000 ] - [ 0.0000000000000000, -0.0000008800000000, 0.0002124200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002169000000000 ] - [ -0.0000007600000000, 0.0000004400000000, 0.0002124200000000 ] - [ 0.0000007600000000, 0.0000004400000000, 0.0002124200000000 ] - [ 0.0000007600000000, 0.0000004400000000, -0.0007127900000000 ] - [ -0.0000007600000000, 0.0000004400000000, -0.0007127900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007122200000000 ] - [ 0.0000000000000000, -0.0000008800000000, -0.0007127900000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000008300000000, 0.0000000200000000, -0.0000000400000000 ] - [ -0.0000008400000000, 0.0000000000000000, -0.0000000700000000 ] - [ -0.0000006700000000, -0.0000001000000000, 0.0000000200000000 ] - [ -0.0000006800000000, 0.0000000800000000, -0.0000001600000000 ] - [ -0.0000007700000000, 0.0000000000000000, -0.0004171000000000 ] - [ -0.0000009300000000, -0.0000000300000000, -0.0004171200000000 ] - [ -0.0000007100000000, -0.0000000600000000, -0.0004172600000000 ] - [ -0.0000007500000000, 0.0000000700000000, -0.0004169500000000 ] - [ -0.0000073400000000, -0.0000000300000000, 0.0003013500000000 ] - [ 0.0000075000000000, -0.0000000200000000, 0.0003013200000000 ] - [ -0.0000005500000000, -0.0000047200000000, 0.0003038800000000 ] - [ -0.0000005000000000, 0.0000045500000000, 0.0002986300000000 ] - [ -0.0002784500000000, -0.0000001100000000, 0.0000001300000000 ] - [ 0.0002584900000000, 0.0000000400000000, -0.0000000600000000 ] - [ 0.0000252200000000, -0.0001754600000000, -0.0002381200000000 ] - [ 0.0000255300000000, 0.0001752900000000, 0.0002377300000000 ] - [ -0.0000014300000000, -0.0000009000000000, -0.0003014900000000 ] - [ -0.0000014500000000, 0.0000010100000000, -0.0003014700000000 ] - [ -0.0000031100000000, 0.0000000600000000, -0.0003014700000000 ] - [ -0.0000016500000000, 0.0000000700000000, -0.0003014800000000 ] - [ -0.0336764300000000, 0.0000010000000000, 0.0003187600000000 ] - [ 0.0114395500000000, 0.0000008400000000, 0.0003122500000000 ] - [ 0.0003799500000000, -0.0063846100000000, 0.0043966700000000 ] - [ 0.0003796700000000, 0.0063835500000000, -0.0037708700000000 ] - [ -0.0000013600000000, -0.0000042000000000, -0.0003088400000000 ] - [ -0.0000013700000000, 0.0000041500000000, -0.0003169500000000 ] - [ -0.0000085800000000, 0.0000000100000000, -0.0003128900000000 ] - [ 0.0000055700000000, 0.0000000600000000, -0.0003129100000000 ] - [ -0.0002788400000000, -0.0000004800000000, 0.0004166100000000 ] - [ 0.0002586900000000, 0.0000005700000000, 0.0004173000000000 ] - [ 0.0000246300000000, -0.0001758000000000, 0.0003539100000000 ] - [ 0.0000264100000000, 0.0001755900000000, 0.0004802400000000 ] - [ -0.0000001700000000, -0.0000000900000000, -0.0004281100000000 ] - [ -0.0000006100000000, -0.0000000800000000, -0.0004280600000000 ] - [ -0.0000003800000000, 0.0000000300000000, -0.0004288100000000 ] - [ -0.0000004000000000, -0.0000001900000000, -0.0004274500000000 ] - [ -0.0000044600000000, -0.0000974300000000, -0.0004429300000000 ] - [ -0.0000046700000000, 0.0000981400000000, -0.0004491000000000 ] - [ -0.0001739400000000, 0.0000003700000000, -0.0004458800000000 ] - [ 0.0002031900000000, 0.0000002600000000, -0.0004462500000000 ] - [ 0.0000003100000000, -0.0000009900000000, -0.0005941700000000 ] - [ 0.0000003700000000, 0.0000004100000000, -0.0005841100000000 ] - [ -0.0000008600000000, -0.0000005900000000, -0.0005890900000000 ] - [ -0.0000021800000000, -0.0000001500000000, -0.0005893600000000 ] - [ 0.0002293100000000, 0.0000261500000000, 0.0002797300000000 ] - [ -0.0009385300000000, 0.0000031400000000, 0.0003038300000000 ] - [ 0.0057186600000000, -0.0031481200000000, -0.0074875400000000 ] - [ 0.0059684000000000, 0.0033357600000000, 0.0083703600000000 ] - [ 0.0000001100000000, -0.0000001700000000, 0.0006029000000000 ] - [ -0.0000001200000000, -0.0000001700000000, 0.0006029000000000 ] - [ -0.0000005100000000, -0.0000003800000000, 0.0006030400000000 ] - [ -0.0000005100000000, 0.0000000600000000, 0.0006027100000000 ] - [ -0.0000002500000000, -0.0000000700000000, 0.0005507800000000 ] - [ -0.0000004400000000, -0.0000000700000000, 0.0005508100000000 ] - [ -0.0000014000000000, -0.0000006300000000, 0.0005506900000000 ] - [ -0.0000014300000000, 0.0000005100000000, 0.0005508700000000 ] - [ 0.0000007000000000, 0.0000000800000000, 0.0003345500000000 ] - [ -0.0000021500000000, 0.0000000600000000, 0.0003345700000000 ] - [ -0.0000011400000000, 0.0000006500000000, 0.0003234000000000 ] - [ -0.0000011300000000, -0.0000005500000000, 0.0003456800000000 ] - [ 0.0000036300000000, -0.0000307100000000, -0.0006387300000000 ] - [ 0.0000037300000000, 0.0000312700000000, -0.0005678500000000 ] - [ -0.0000499900000000, 0.0000000100000000, -0.0006041300000000 ] - [ -0.0001470100000000, 0.0000001400000000, -0.0006023100000000 ] - [ 0.0058703400000000, -0.0032884800000000, -0.0083882400000000 ] - [ 0.0056204600000000, 0.0031006200000000, 0.0074425200000000 ] - [ 0.0002132600000000, -0.0000260200000000, -0.0003113700000000 ] - [ -0.0009369000000000, -0.0000032400000000, -0.0003355500000000 ] - [ -0.0000011600000000, 0.0000001400000000, 0.0005892700000000 ] - [ -0.0000011300000000, 0.0000001500000000, 0.0005891900000000 ] - [ -0.0000002900000000, 0.0000006300000000, 0.0005892400000000 ] - [ -0.0000003000000000, -0.0000003400000000, 0.0005892500000000 ] - [ -0.0000293600000000, -0.0000004600000000, 0.0004463000000000 ] - [ -0.0000839800000000, -0.0000003200000000, 0.0004459600000000 ] - [ 0.0000173900000000, 0.0000586000000000, 0.0006993500000000 ] - [ 0.0000176400000000, -0.0000585900000000, 0.0001931400000000 ] - [ -0.0000010300000000, 0.0000002900000000, -0.0003644300000000 ] - [ -0.0000010100000000, 0.0000001900000000, -0.0003646500000000 ] - [ -0.0000009300000000, 0.0000002400000000, -0.0003645300000000 ] - [ -0.0000003800000000, 0.0000002500000000, -0.0003645700000000 ] - [ 0.0000007400000000, 0.0000000800000000, 0.0004279900000000 ] - [ -0.0000026100000000, 0.0000000700000000, 0.0004280100000000 ] - [ -0.0000010400000000, 0.0000011000000000, 0.0004322500000000 ] - [ -0.0000010600000000, -0.0000009600000000, 0.0004236900000000 ] - [ -0.0000033100000000, -0.0000000600000000, -0.0003033500000000 ] - [ 0.0000028300000000, -0.0000000700000000, -0.0003033800000000 ] - [ -0.0000003200000000, -0.0000018000000000, -0.0003045300000000 ] - [ -0.0000003500000000, 0.0000016500000000, -0.0003020800000000 ] - [ 0.0000060600000000, -0.0000001300000000, 0.0003643100000000 ] - [ 0.0000052600000000, -0.0000004500000000, 0.0003647300000000 ] - [ -0.0000221000000000, -0.0000161500000000, 0.0002049200000000 ] - [ -0.0000226600000000, 0.0000157500000000, 0.0005238400000000 ] - [ -0.0000010600000000, 0.0000001800000000, -0.0005512400000000 ] - [ -0.0000010500000000, -0.0000000700000000, -0.0005506400000000 ] - [ -0.0000008400000000, 0.0000000700000000, -0.0005509500000000 ] - [ -0.0000012400000000, 0.0000000700000000, -0.0005509200000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000002800000000, 0.0003110500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003103800000000 ] - [ 0.0000002500000000, -0.0000001400000000, 0.0003110500000000 ] - [ -0.0000002500000000, -0.0000001400000000, 0.0003110500000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0001040200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001046200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001040200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001040200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006177600000000 ] - [ 0.0000000000000000, -0.0000029100000000, 0.0006134400000000 ] - [ 0.0000025200000000, 0.0000014600000000, 0.0006134400000000 ] - [ -0.0000025200000000, 0.0000014600000000, 0.0006134400000000 ] - [ 0.0000000000000000, 0.0000715800000000, 0.0003595500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002204400000000 ] - [ 0.0000619900000000, -0.0000357900000000, 0.0003595500000000 ] - [ -0.0000619900000000, -0.0000357900000000, 0.0003595500000000 ] - [ -0.0000009500000000, 0.0000005500000000, 0.0000129300000000 ] - [ 0.0000009500000000, 0.0000005500000000, 0.0000129300000000 ] - [ 0.0000000000000000, -0.0000011000000000, 0.0000129300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000101700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0324507800000000 ] - [ 0.0000000000000000, -0.0047153100000000, -0.0088966200000000 ] - [ 0.0040835800000000, 0.0023576500000000, -0.0088966200000000 ] - [ -0.0040835800000000, 0.0023576500000000, -0.0088966200000000 ] - [ 0.0000040600000000, -0.0000023500000000, -0.0000001900000000 ] - [ -0.0000040600000000, -0.0000023500000000, -0.0000001900000000 ] - [ 0.0000000000000000, 0.0000046900000000, -0.0000001900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000030600000000 ] - [ 0.0000000000000000, 0.0002731300000000, 0.0007744600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006361300000000 ] - [ 0.0002365400000000, -0.0001365700000000, 0.0007744600000000 ] - [ -0.0002365400000000, -0.0001365700000000, 0.0007744600000000 ] - [ 0.0000000000000000, -0.0000009100000000, -0.0005852700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005847700000000 ] - [ -0.0000007900000000, 0.0000004600000000, -0.0005852700000000 ] - [ 0.0000007900000000, 0.0000004600000000, -0.0005852700000000 ] - [ 0.0000700400000000, -0.0000404400000000, -0.0005911900000000 ] - [ -0.0000700400000000, -0.0000404400000000, -0.0005911900000000 ] - [ 0.0000000000000000, 0.0000808800000000, -0.0005911900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006405800000000 ] - [ 0.0000006500000000, -0.0000003800000000, -0.0007472600000000 ] - [ -0.0000006500000000, -0.0000003800000000, -0.0007472600000000 ] - [ 0.0000000000000000, 0.0000007500000000, -0.0007472600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007474800000000 ] - [ 0.0000000000000000, -0.0072286200000000, 0.0093450700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032257600000000 ] - [ -0.0062601700000000, 0.0036143100000000, 0.0093450700000000 ] - [ 0.0062601700000000, 0.0036143100000000, 0.0093450700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004452000000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0004470300000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0004470300000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0004470300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003923300000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0003931500000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0003931500000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0003931500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001816600000000 ] - [ 0.0000000000000000, 0.0000007200000000, 0.0001751300000000 ] - [ -0.0000006300000000, -0.0000003600000000, 0.0001751300000000 ] - [ 0.0000006300000000, -0.0000003600000000, 0.0001751300000000 ] - [ 0.0000133300000000, -0.0000077000000000, -0.0006138500000000 ] - [ -0.0000133300000000, -0.0000077000000000, -0.0006138500000000 ] - [ 0.0000000000000000, 0.0000153900000000, -0.0006138500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009545500000000 ] - [ -0.0059558000000000, 0.0034385800000000, 0.0086054100000000 ] - [ 0.0059558000000000, 0.0034385800000000, 0.0086054100000000 ] - [ 0.0000000000000000, -0.0068771700000000, 0.0086054100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025808000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004316800000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0004329000000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0004329000000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0004329000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002828000000000 ] - [ 0.0000000000000000, 0.0000127900000000, 0.0003979900000000 ] - [ -0.0000110800000000, -0.0000064000000000, 0.0003979900000000 ] - [ 0.0000110800000000, -0.0000064000000000, 0.0003979900000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0005215100000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0005215100000000 ] - [ 0.0000000000000000, 0.0000001400000000, -0.0005215100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005200800000000 ] - [ 0.0000000000000000, 0.0000010200000000, 0.0002727400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002771800000000 ] - [ 0.0000008800000000, -0.0000005100000000, 0.0002727400000000 ] - [ -0.0000008800000000, -0.0000005100000000, 0.0002727400000000 ] - [ 0.0000000000000000, 0.0000013900000000, -0.0004594500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004606400000000 ] - [ 0.0000012100000000, -0.0000007000000000, -0.0004594500000000 ] - [ -0.0000012100000000, -0.0000007000000000, -0.0004594500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003295400000000 ] - [ 0.0000000000000000, 0.0000567200000000, 0.0001621000000000 ] - [ -0.0000491200000000, -0.0000283600000000, 0.0001621000000000 ] - [ 0.0000491200000000, -0.0000283600000000, 0.0001621000000000 ] - [ -0.0000002300000000, 0.0000001300000000, -0.0007084400000000 ] - [ 0.0000002300000000, 0.0000001300000000, -0.0007084400000000 ] - [ 0.0000000000000000, -0.0000002600000000, -0.0007084400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007068200000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000001900000000, -0.0003115000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003109200000000 ] - [ -0.0000001700000000, 0.0000001000000000, -0.0003115000000000 ] - [ 0.0000001700000000, 0.0000001000000000, -0.0003115000000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0007300400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007294700000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0007300400000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0007300400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000161400000000 ] - [ 0.0000000000000000, 0.0000029700000000, -0.0000120100000000 ] - [ -0.0000025800000000, -0.0000014900000000, -0.0000120100000000 ] - [ 0.0000025800000000, -0.0000014900000000, -0.0000120100000000 ] - [ 0.0000000000000000, -0.0000740200000000, -0.0003602500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002200300000000 ] - [ -0.0000641000000000, 0.0000370100000000, -0.0003602500000000 ] - [ 0.0000641000000000, 0.0000370100000000, -0.0003602500000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0006139300000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0006139300000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0006139300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006127700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0331047800000000 ] - [ 0.0000000000000000, 0.0047153200000000, 0.0095224300000000 ] - [ -0.0040835900000000, -0.0023576600000000, 0.0095224300000000 ] - [ 0.0040835900000000, -0.0023576600000000, 0.0095224300000000 ] - [ -0.0000040200000000, 0.0000023200000000, -0.0006248400000000 ] - [ 0.0000040200000000, 0.0000023200000000, -0.0006248400000000 ] - [ 0.0000000000000000, -0.0000046400000000, -0.0006248400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006282500000000 ] - [ 0.0000000000000000, -0.0002752100000000, 0.0000581100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001985400000000 ] - [ -0.0002383400000000, 0.0001376000000000, 0.0000581100000000 ] - [ 0.0002383400000000, 0.0001376000000000, 0.0000581100000000 ] - [ 0.0000000000000000, 0.0000009100000000, -0.0002742000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002745600000000 ] - [ 0.0000007900000000, -0.0000004500000000, -0.0002742000000000 ] - [ -0.0000007900000000, -0.0000004500000000, -0.0002742000000000 ] - [ -0.0000705600000000, 0.0000407400000000, -0.0002994000000000 ] - [ 0.0000705600000000, 0.0000407400000000, -0.0002994000000000 ] - [ 0.0000000000000000, -0.0000814700000000, -0.0002994000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002514500000000 ] - [ -0.0000006600000000, 0.0000003800000000, -0.0004333600000000 ] - [ 0.0000006600000000, 0.0000003800000000, -0.0004333600000000 ] - [ 0.0000000000000000, -0.0000007600000000, -0.0004333600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004329800000000 ] - [ 0.0000000000000000, 0.0070007500000000, -0.0086494200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026216400000000 ] - [ 0.0060628200000000, -0.0035003700000000, -0.0086494200000000 ] - [ -0.0060628200000000, -0.0035003700000000, -0.0086494200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007622700000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0007603800000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0007603800000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0007603800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007094000000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0007088600000000 ] - [ 0.0000000600000000, 0.0000000400000000, 0.0007088600000000 ] - [ -0.0000000600000000, 0.0000000400000000, 0.0007088600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004868100000000 ] - [ 0.0000000000000000, -0.0000007200000000, 0.0004938500000000 ] - [ 0.0000006200000000, 0.0000003600000000, 0.0004938500000000 ] - [ -0.0000006200000000, 0.0000003600000000, 0.0004938500000000 ] - [ -0.0000137000000000, 0.0000079100000000, -0.0005950800000000 ] - [ 0.0000137000000000, 0.0000079100000000, -0.0005950800000000 ] - [ 0.0000000000000000, -0.0000158200000000, -0.0005950800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002496500000000 ] - [ 0.0061529600000000, -0.0035524100000000, -0.0093640400000000 ] - [ -0.0061529600000000, -0.0035524100000000, -0.0093640400000000 ] - [ 0.0000000000000000, 0.0071048300000000, -0.0093640400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032477900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007488400000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0007473000000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0007473000000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0007473000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006094400000000 ] - [ 0.0000000000000000, -0.0000122700000000, 0.0004911200000000 ] - [ 0.0000106200000000, 0.0000061300000000, 0.0004911200000000 ] - [ -0.0000106200000000, 0.0000061300000000, 0.0004911200000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0002097600000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0002097600000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0002097600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002111300000000 ] - [ 0.0000000000000000, -0.0000009800000000, 0.0005860700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005816800000000 ] - [ -0.0000008500000000, 0.0000004900000000, 0.0005860700000000 ] - [ 0.0000008500000000, 0.0000004900000000, 0.0005860700000000 ] - [ 0.0000000000000000, -0.0000014100000000, -0.0001488500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001478000000000 ] - [ -0.0000012200000000, 0.0000007100000000, -0.0001488500000000 ] - [ 0.0000012200000000, 0.0000007100000000, -0.0001488500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004007300000000 ] - [ 0.0000000000000000, -0.0000575800000000, 0.0005684500000000 ] - [ 0.0000498700000000, 0.0000287900000000, 0.0005684500000000 ] - [ -0.0000498700000000, 0.0000287900000000, 0.0005684500000000 ] - [ 0.0000002600000000, -0.0000001500000000, -0.0003939900000000 ] - [ -0.0000002600000000, -0.0000001500000000, -0.0003939900000000 ] - [ 0.0000000000000000, 0.0000003000000000, -0.0003939900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003956200000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000286500000000, 0.0000000400000000, -0.0000004800000000 ] - [ -0.0000834300000000, -0.0000007100000000, -0.0000007000000000 ] - [ 0.0000193300000000, 0.0000598400000000, 0.0000107800000000 ] - [ 0.0000178600000000, -0.0000579500000000, -0.0000107700000000 ] - [ 0.0000067400000000, -0.0000001700000000, -0.0004171100000000 ] - [ 0.0000058400000000, 0.0000000900000000, -0.0004168700000000 ] - [ -0.0000216700000000, -0.0000156400000000, -0.0003676900000000 ] - [ -0.0000212600000000, 0.0000158900000000, -0.0004665800000000 ] - [ 0.0000015100000000, -0.0000004900000000, 0.0003035100000000 ] - [ -0.0000037400000000, -0.0000000800000000, 0.0003037400000000 ] - [ 0.0000006100000000, 0.0000003100000000, 0.0003030600000000 ] - [ 0.0000006300000000, -0.0000007200000000, 0.0003039800000000 ] - [ 0.0000001900000000, 0.0000000000000000, 0.0000002900000000 ] - [ -0.0000004100000000, -0.0000000100000000, 0.0000002900000000 ] - [ -0.0000007100000000, -0.0000001800000000, 0.0000002900000000 ] - [ -0.0000007200000000, 0.0000001800000000, 0.0000002900000000 ] - [ 0.0059751900000000, 0.0033418700000000, 0.0059976200000000 ] - [ 0.0057151900000000, -0.0031433600000000, -0.0063287900000000 ] - [ -0.0009380500000000, 0.0000061900000000, -0.0003084200000000 ] - [ 0.0002298800000000, 0.0000133300000000, -0.0003116100000000 ] - [ -0.0000001600000000, -0.0000000100000000, 0.0003149100000000 ] - [ -0.0000003900000000, -0.0000000300000000, 0.0003149200000000 ] - [ 0.0000000700000000, -0.0000001400000000, 0.0003146500000000 ] - [ 0.0000000600000000, 0.0000001100000000, 0.0003151800000000 ] - [ -0.0000002500000000, -0.0000007100000000, -0.0003149800000000 ] - [ -0.0000002700000000, 0.0000007200000000, -0.0003136900000000 ] - [ -0.0000012100000000, 0.0000000400000000, -0.0003143300000000 ] - [ 0.0000009900000000, 0.0000000200000000, -0.0003143200000000 ] - [ 0.0000003100000000, 0.0000000000000000, 0.0004177100000000 ] - [ 0.0000001900000000, -0.0000000200000000, 0.0004177000000000 ] - [ -0.0000000700000000, -0.0000001700000000, 0.0004177300000000 ] - [ -0.0000001000000000, 0.0000001600000000, 0.0004176800000000 ] - [ -0.0273800700000000, -0.0001841200000000, -0.0006886000000000 ] - [ 0.0106530500000000, -0.0000057400000000, -0.0004318400000000 ] - [ 0.0019640400000000, -0.0050069300000000, -0.0003065500000000 ] - [ 0.0019739800000000, 0.0050197400000000, -0.0005492600000000 ] - [ 0.0000000000000000, 0.0000004100000000, -0.0004462400000000 ] - [ 0.0000000000000000, 0.0000002700000000, -0.0004462700000000 ] - [ -0.0000002700000000, 0.0000003500000000, -0.0004462500000000 ] - [ -0.0000001200000000, 0.0000003400000000, -0.0004462500000000 ] - [ -0.0000003200000000, -0.0000008400000000, -0.0005910300000000 ] - [ -0.0000003000000000, 0.0000005400000000, -0.0005890800000000 ] - [ -0.0000006000000000, -0.0000001400000000, -0.0005900600000000 ] - [ 0.0000008900000000, -0.0000001300000000, -0.0005900500000000 ] - [ 0.0000003000000000, 0.0000000600000000, 0.0003021100000000 ] - [ -0.0000012600000000, 0.0000000600000000, 0.0003020900000000 ] - [ -0.0000010900000000, 0.0000001600000000, 0.0003021000000000 ] - [ -0.0000011000000000, -0.0000000400000000, 0.0003021100000000 ] - [ -0.0000440800000000, -0.0000001800000000, 0.0006023800000000 ] - [ 0.0000285000000000, -0.0000002500000000, 0.0006024400000000 ] - [ 0.0000087800000000, -0.0000305500000000, 0.0005705900000000 ] - [ 0.0000086000000000, 0.0000303900000000, 0.0006342400000000 ] - [ -0.0000151400000000, -0.0000003700000000, 0.0005497100000000 ] - [ -0.0000218400000000, -0.0000005700000000, 0.0005499800000000 ] - [ 0.0004725600000000, -0.0002835500000000, -0.0000852200000000 ] - [ 0.0004673400000000, 0.0002766300000000, 0.0011698100000000 ] - [ -0.0000007400000000, 0.0000000500000000, 0.0003334500000000 ] - [ 0.0000005500000000, 0.0000000600000000, 0.0003334500000000 ] - [ -0.0000001500000000, -0.0000002900000000, 0.0003345200000000 ] - [ -0.0000001400000000, 0.0000003900000000, 0.0003323700000000 ] - [ -0.0000001200000000, 0.0000002500000000, -0.0006028200000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0006027800000000 ] - [ -0.0000005600000000, 0.0000001600000000, -0.0006027900000000 ] - [ -0.0000002700000000, 0.0000001600000000, -0.0006027900000000 ] - [ -0.0000000200000000, 0.0000002400000000, -0.0003339100000000 ] - [ -0.0000000300000000, -0.0000003500000000, -0.0003337300000000 ] - [ -0.0000001400000000, -0.0000000700000000, -0.0003338200000000 ] - [ -0.0000005500000000, -0.0000000600000000, -0.0003338200000000 ] - [ -0.0020342200000000, -0.0000056600000000, 0.0005838800000000 ] - [ -0.0007417700000000, -0.0000048600000000, 0.0005882100000000 ] - [ 0.0018051700000000, -0.0022293400000000, 0.0041065800000000 ] - [ 0.0018099200000000, 0.0022068100000000, -0.0029001900000000 ] - [ 0.0000006600000000, -0.0000003400000000, 0.0004458500000000 ] - [ -0.0000001800000000, -0.0000003500000000, 0.0004458500000000 ] - [ 0.0000004500000000, -0.0000002200000000, 0.0004456900000000 ] - [ 0.0000004600000000, -0.0000004600000000, 0.0004460100000000 ] - [ -0.0000160300000000, -0.0000051800000000, -0.0003767700000000 ] - [ -0.0000160600000000, 0.0000054700000000, -0.0003525900000000 ] - [ 0.0001273000000000, 0.0000000300000000, -0.0003650500000000 ] - [ -0.0000068200000000, 0.0000001600000000, -0.0003643200000000 ] - [ 0.0000000600000000, 0.0000000600000000, 0.0004282000000000 ] - [ -0.0000010900000000, 0.0000000700000000, 0.0004281500000000 ] - [ 0.0000025000000000, 0.0000021300000000, 0.0004298400000000 ] - [ 0.0000025100000000, -0.0000020100000000, 0.0004264900000000 ] - [ 0.0000031400000000, -0.0000000600000000, -0.0003024900000000 ] - [ -0.0000003100000000, -0.0000000600000000, -0.0003024700000000 ] - [ 0.0000002100000000, 0.0000002300000000, -0.0003014500000000 ] - [ 0.0000002100000000, -0.0000003700000000, -0.0003035400000000 ] - [ 0.0000002700000000, -0.0000002400000000, 0.0003642100000000 ] - [ 0.0000004900000000, -0.0000002400000000, 0.0003642300000000 ] - [ 0.0000003000000000, -0.0000002600000000, 0.0003639000000000 ] - [ 0.0000003100000000, -0.0000002200000000, 0.0003645300000000 ] - [ -0.0000173300000000, -0.0000044300000000, -0.0005482900000000 ] - [ -0.0000176200000000, 0.0000046400000000, -0.0005504600000000 ] - [ 0.0001240300000000, 0.0000001200000000, -0.0005503100000000 ] - [ -0.0000096200000000, 0.0000000400000000, -0.0005498400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0001637700000000 ] - [ 0.0000000000000000, 0.0002897800000000, -0.0000456100000000 ] - [ -0.0002509600000000, -0.0001448900000000, -0.0000456100000000 ] - [ 0.0002509600000000, -0.0001448900000000, -0.0000456100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004497000000000 ] - [ 0.0000000000000000, -0.0001843700000000, -0.0006181100000000 ] - [ 0.0001596600000000, 0.0000921800000000, -0.0006181100000000 ] - [ -0.0001596600000000, 0.0000921800000000, -0.0006181100000000 ] - [ 0.0000000000000000, -0.0000028900000000, 0.0001492300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001409300000000 ] - [ -0.0000025100000000, 0.0000014500000000, 0.0001492300000000 ] - [ 0.0000025100000000, 0.0000014500000000, 0.0001492300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001555100000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0001553200000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0001553200000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0001553200000000 ] - [ 0.0080489300000000, 0.0046470500000000, 0.0087423300000000 ] - [ -0.0080489300000000, 0.0046470500000000, 0.0087423300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026264400000000 ] - [ 0.0000000000000000, -0.0092941100000000, 0.0087423300000000 ] - [ 0.0000000000000000, -0.0000003300000000, 0.0001584300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001587500000000 ] - [ -0.0000002900000000, 0.0000001600000000, 0.0001584300000000 ] - [ 0.0000002900000000, 0.0000001600000000, 0.0001584300000000 ] - [ -0.0000040800000000, -0.0000023600000000, -0.0004685900000000 ] - [ 0.0000040800000000, -0.0000023600000000, -0.0004685900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004645100000000 ] - [ 0.0000000000000000, 0.0000047100000000, -0.0004685900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002626600000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0002626700000000 ] - [ -0.0000001300000000, -0.0000000800000000, 0.0002626700000000 ] - [ 0.0000001300000000, -0.0000000800000000, 0.0002626700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0374967600000000 ] - [ 0.0000000000000000, -0.0001367400000000, -0.0021978500000000 ] - [ 0.0001184200000000, 0.0000683700000000, -0.0021978500000000 ] - [ -0.0001184200000000, 0.0000683700000000, -0.0021978500000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0003716100000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0003716100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003722600000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0003716100000000 ] - [ 0.0000035400000000, 0.0000020400000000, -0.0005116500000000 ] - [ -0.0000035400000000, 0.0000020400000000, -0.0005116500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005143400000000 ] - [ 0.0000000000000000, -0.0000040800000000, -0.0005116500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003827300000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0003818900000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0003818900000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0003818900000000 ] - [ 0.0000000000000000, -0.0000748100000000, 0.0006956500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006359400000000 ] - [ -0.0000647900000000, 0.0000374000000000, 0.0006956500000000 ] - [ 0.0000647900000000, 0.0000374000000000, 0.0006956500000000 ] - [ 0.0000000000000000, -0.0005519400000000, 0.0011955300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004732000000000 ] - [ -0.0004780000000000, 0.0002759700000000, 0.0011955300000000 ] - [ 0.0004780000000000, 0.0002759700000000, 0.0011955300000000 ] - [ 0.0000000000000000, 0.0000019900000000, 0.0004152100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004129600000000 ] - [ 0.0000017300000000, -0.0000010000000000, 0.0004152100000000 ] - [ -0.0000017300000000, -0.0000010000000000, 0.0004152100000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0005265000000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0005265000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005273600000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0005265000000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0002590500000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002590500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002594700000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0002590500000000 ] - [ 0.0000000000000000, 0.0040508500000000, 0.0043834200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003870900000000 ] - [ 0.0035081400000000, -0.0020254200000000, 0.0043834200000000 ] - [ -0.0035081400000000, -0.0020254200000000, 0.0043834200000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0005259700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005252000000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0005259700000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0005259700000000 ] - [ -0.0000007700000000, -0.0000004500000000, -0.0003769700000000 ] - [ 0.0000007700000000, -0.0000004500000000, -0.0003769700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000116700000000 ] - [ 0.0000000000000000, 0.0000008900000000, -0.0003769700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005045600000000 ] - [ 0.0000000000000000, -0.0000018300000000, 0.0005059700000000 ] - [ 0.0000015900000000, 0.0000009200000000, 0.0005059700000000 ] - [ -0.0000015900000000, 0.0000009200000000, 0.0005059700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002201500000000 ] - [ 0.0000000000000000, -0.0000002500000000, -0.0002308300000000 ] - [ 0.0000002200000000, 0.0000001300000000, -0.0002308300000000 ] - [ -0.0000002200000000, 0.0000001300000000, -0.0002308300000000 ] - [ 0.0000000000000000, -0.0000003600000000, 0.0004431000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004422700000000 ] - [ -0.0000003100000000, 0.0000001800000000, 0.0004431000000000 ] - [ 0.0000003100000000, 0.0000001800000000, 0.0004431000000000 ] - [ 0.0000117100000000, 0.0000067600000000, -0.0005599500000000 ] - [ -0.0000117100000000, 0.0000067600000000, -0.0005599500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001785100000000 ] - [ 0.0000000000000000, -0.0000135200000000, -0.0005599500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0001636900000000 ] - [ 0.0000000000000000, -0.0002974600000000, 0.0000439600000000 ] - [ 0.0002576000000000, 0.0001487300000000, 0.0000439600000000 ] - [ -0.0002576000000000, 0.0001487300000000, 0.0000439600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003816600000000 ] - [ 0.0000000000000000, 0.0001832800000000, -0.0002147300000000 ] - [ -0.0001587300000000, -0.0000916400000000, -0.0002147300000000 ] - [ 0.0001587300000000, -0.0000916400000000, -0.0002147300000000 ] - [ 0.0000000000000000, 0.0000027800000000, 0.0004552500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004637300000000 ] - [ 0.0000024000000000, -0.0000013900000000, 0.0004552500000000 ] - [ -0.0000024000000000, -0.0000013900000000, 0.0004552500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001568200000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0001568800000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0001568800000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0001568800000000 ] - [ -0.0078082100000000, -0.0045080700000000, -0.0092526100000000 ] - [ 0.0078082100000000, -0.0045080700000000, -0.0092526100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032221100000000 ] - [ 0.0000000000000000, 0.0090161400000000, -0.0092526100000000 ] - [ 0.0000000000000000, 0.0000003700000000, 0.0004690100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004687400000000 ] - [ 0.0000003200000000, -0.0000001900000000, 0.0004690100000000 ] - [ -0.0000003200000000, -0.0000001900000000, 0.0004690100000000 ] - [ 0.0000039500000000, 0.0000022800000000, -0.0001557200000000 ] - [ -0.0000039500000000, 0.0000022800000000, -0.0001557200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001598400000000 ] - [ 0.0000000000000000, -0.0000045600000000, -0.0001557200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005728400000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0005728600000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0005728600000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0005728600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0362007000000000 ] - [ 0.0000000000000000, 0.0001437000000000, 0.0013495600000000 ] - [ -0.0001244500000000, -0.0000718500000000, 0.0013495600000000 ] - [ 0.0001244500000000, -0.0000718500000000, 0.0013495600000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0005231400000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0005231400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005225000000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0005231400000000 ] - [ -0.0000036300000000, -0.0000020900000000, -0.0006696400000000 ] - [ 0.0000036300000000, -0.0000020900000000, -0.0006696400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006669100000000 ] - [ 0.0000000000000000, 0.0000041900000000, -0.0006696400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002260500000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0002267700000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0002267700000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0002267700000000 ] - [ 0.0000000000000000, 0.0000743400000000, 0.0005120500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005710900000000 ] - [ 0.0000643800000000, -0.0000371700000000, 0.0005120500000000 ] - [ -0.0000643800000000, -0.0000371700000000, 0.0005120500000000 ] - [ 0.0000000000000000, 0.0005697100000000, -0.0001136900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006331200000000 ] - [ 0.0004933900000000, -0.0002848600000000, -0.0001136900000000 ] - [ -0.0004933900000000, -0.0002848600000000, -0.0001136900000000 ] - [ 0.0000000000000000, -0.0000019700000000, 0.0002557300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002580200000000 ] - [ -0.0000017000000000, 0.0000009800000000, 0.0002557300000000 ] - [ 0.0000017000000000, 0.0000009800000000, 0.0002557300000000 ] - [ 0.0000000800000000, 0.0000000500000000, -0.0006824700000000 ] - [ -0.0000000800000000, 0.0000000500000000, -0.0006824700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006815400000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0006824700000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0004134200000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0004134200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004129100000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0004134200000000 ] - [ 0.0000000000000000, -0.0039916700000000, -0.0031395300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015662400000000 ] - [ -0.0034568800000000, 0.0019958300000000, -0.0031395300000000 ] - [ 0.0034568800000000, 0.0019958300000000, -0.0031395300000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0003674700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003681100000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0003674700000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0003674700000000 ] - [ 0.0000006400000000, 0.0000003700000000, -0.0003558000000000 ] - [ -0.0000006400000000, 0.0000003700000000, -0.0003558000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007430100000000 ] - [ 0.0000000000000000, -0.0000007300000000, -0.0003558000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003530400000000 ] - [ 0.0000000000000000, 0.0000018600000000, 0.0003518100000000 ] - [ -0.0000016100000000, -0.0000009300000000, 0.0003518100000000 ] - [ 0.0000016100000000, -0.0000009300000000, 0.0003518100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003898300000000 ] - [ 0.0000000000000000, 0.0000002500000000, -0.0003791600000000 ] - [ -0.0000002100000000, -0.0000001200000000, -0.0003791600000000 ] - [ 0.0000002100000000, -0.0000001200000000, -0.0003791600000000 ] - [ 0.0000000000000000, 0.0000003900000000, 0.0002877100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002884100000000 ] - [ 0.0000003400000000, -0.0000002000000000, 0.0002877100000000 ] - [ -0.0000003400000000, -0.0000002000000000, 0.0002877100000000 ] - [ -0.0000121200000000, -0.0000070000000000, -0.0005416200000000 ] - [ 0.0000121200000000, -0.0000070000000000, -0.0005416200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009328700000000 ] - [ 0.0000000000000000, 0.0000140000000000, -0.0005416200000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000000900000000, 0.0000001100000000, 0.0000006300000000 ] - [ 0.0000000800000000, -0.0000001100000000, 0.0000000000000000 ] - [ -0.0000004900000000, 0.0000000100000000, 0.0000003200000000 ] - [ -0.0000001100000000, 0.0000000100000000, 0.0000003100000000 ] - [ 0.0000011100000000, 0.0000012800000000, -0.0004165600000000 ] - [ 0.0000010100000000, -0.0000015000000000, -0.0004179600000000 ] - [ 0.0000008200000000, -0.0000000100000000, -0.0004170500000000 ] - [ -0.0000013500000000, -0.0000004700000000, -0.0004172600000000 ] - [ 0.0000001000000000, 0.0000000800000000, 0.0003036100000000 ] - [ 0.0000001000000000, -0.0000002400000000, 0.0003038300000000 ] - [ 0.0000003800000000, -0.0000000500000000, 0.0003037400000000 ] - [ 0.0000006000000000, -0.0000000400000000, 0.0003037400000000 ] - [ 0.0057072900000000, 0.0031377900000000, -0.0060058200000000 ] - [ 0.0059671400000000, -0.0033359500000000, 0.0062811400000000 ] - [ -0.0009374700000000, -0.0000061300000000, -0.0000050700000000 ] - [ 0.0002318600000000, -0.0000131300000000, -0.0000081700000000 ] - [ 0.0000002800000000, 0.0000000700000000, -0.0003031100000000 ] - [ 0.0000002200000000, 0.0000000700000000, -0.0003031100000000 ] - [ -0.0000001000000000, -0.0000001300000000, -0.0003031200000000 ] - [ -0.0000001200000000, 0.0000002500000000, -0.0003031100000000 ] - [ -0.0000038000000000, -0.0000978100000000, 0.0003846000000000 ] - [ -0.0000038800000000, 0.0000977100000000, 0.0002452600000000 ] - [ -0.0001731700000000, 0.0000000100000000, 0.0003149100000000 ] - [ 0.0002033600000000, -0.0000000200000000, 0.0003149800000000 ] - [ -0.0000277700000000, -0.0000000100000000, -0.0003151200000000 ] - [ -0.0000827400000000, 0.0000007000000000, -0.0003153500000000 ] - [ 0.0000174500000000, 0.0000573900000000, -0.0003254800000000 ] - [ 0.0000189200000000, -0.0000591600000000, -0.0003037900000000 ] - [ -0.0000000900000000, -0.0000012500000000, 0.0004175800000000 ] - [ -0.0000001000000000, 0.0000012600000000, 0.0004178400000000 ] - [ -0.0000021100000000, 0.0000000000000000, 0.0004177100000000 ] - [ 0.0000020800000000, 0.0000000000000000, 0.0004177200000000 ] - [ 0.0000005100000000, 0.0000000200000000, -0.0004285200000000 ] - [ 0.0000004900000000, -0.0000001400000000, -0.0004285900000000 ] - [ 0.0000000400000000, -0.0000000600000000, -0.0004285400000000 ] - [ 0.0000003500000000, -0.0000000600000000, -0.0004285400000000 ] - [ -0.0273497400000000, 0.0001857400000000, -0.0007064400000000 ] - [ 0.0106234200000000, 0.0000055300000000, -0.0004493900000000 ] - [ 0.0019752100000000, -0.0050014200000000, -0.0005584700000000 ] - [ 0.0019654200000000, 0.0049895200000000, -0.0003328600000000 ] - [ 0.0000004100000000, -0.0000001300000000, -0.0005900500000000 ] - [ 0.0000000900000000, -0.0000001400000000, -0.0005900500000000 ] - [ 0.0000000100000000, -0.0000001900000000, -0.0005901500000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0005899600000000 ] - [ 0.0000085700000000, 0.0000302400000000, 0.0003668100000000 ] - [ 0.0000086700000000, -0.0000299800000000, 0.0002375000000000 ] - [ 0.0000271600000000, 0.0000000000000000, 0.0003021000000000 ] - [ -0.0000435400000000, 0.0000000700000000, 0.0003020500000000 ] - [ 0.0000011700000000, -0.0000011500000000, 0.0006000700000000 ] - [ 0.0000011500000000, 0.0000008300000000, 0.0006047400000000 ] - [ -0.0000005500000000, -0.0000001600000000, 0.0006024400000000 ] - [ -0.0000026100000000, -0.0000001600000000, 0.0006024400000000 ] - [ 0.0000006600000000, 0.0000001100000000, 0.0005490500000000 ] - [ 0.0000006500000000, -0.0000002200000000, 0.0005492800000000 ] - [ 0.0000009400000000, -0.0000000500000000, 0.0005491800000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0005491800000000 ] - [ 0.0004604000000000, -0.0002729200000000, 0.0009513700000000 ] - [ 0.0004656200000000, 0.0002797800000000, -0.0002981500000000 ] - [ -0.0000156000000000, 0.0000003500000000, 0.0003339800000000 ] - [ -0.0000215800000000, 0.0000005600000000, 0.0003342500000000 ] - [ 0.0000021000000000, 0.0000001600000000, -0.0006027800000000 ] - [ -0.0000007700000000, 0.0000001600000000, -0.0006027900000000 ] - [ -0.0000004200000000, 0.0000003700000000, -0.0006025500000000 ] - [ -0.0000004200000000, -0.0000000400000000, -0.0006030300000000 ] - [ 0.0000286900000000, 0.0000000100000000, -0.0003338100000000 ] - [ -0.0000044700000000, 0.0000001600000000, -0.0003342400000000 ] - [ -0.0000455500000000, -0.0000236000000000, -0.0004982600000000 ] - [ -0.0000453100000000, 0.0000236800000000, -0.0001695100000000 ] - [ -0.0000000800000000, 0.0000001200000000, 0.0005900000000000 ] - [ -0.0000000800000000, 0.0000001700000000, 0.0005893800000000 ] - [ -0.0000001200000000, 0.0000001500000000, 0.0005896900000000 ] - [ 0.0000001200000000, 0.0000001400000000, 0.0005896800000000 ] - [ 0.0018317400000000, -0.0021935800000000, -0.0030559300000000 ] - [ 0.0018270200000000, 0.0022153600000000, 0.0039747100000000 ] - [ -0.0019888100000000, 0.0000054800000000, 0.0004401200000000 ] - [ -0.0007243700000000, 0.0000045600000000, 0.0004444200000000 ] - [ 0.0000025700000000, 0.0000002400000000, -0.0003646300000000 ] - [ -0.0000007000000000, 0.0000002400000000, -0.0003646200000000 ] - [ -0.0000001900000000, 0.0000005400000000, -0.0003648500000000 ] - [ -0.0000001800000000, -0.0000000600000000, -0.0003643500000000 ] - [ 0.0000000300000000, -0.0000000100000000, 0.0004283700000000 ] - [ 0.0000000300000000, 0.0000001300000000, 0.0004279700000000 ] - [ -0.0000006700000000, 0.0000000600000000, 0.0004281800000000 ] - [ 0.0000001500000000, 0.0000000700000000, 0.0004281800000000 ] - [ -0.0000152400000000, -0.0000051300000000, -0.0003027800000000 ] - [ -0.0000149200000000, 0.0000049300000000, -0.0003017800000000 ] - [ 0.0001263000000000, -0.0000001200000000, -0.0003032300000000 ] - [ -0.0000063800000000, -0.0000000400000000, -0.0003027600000000 ] - [ 0.0000003500000000, -0.0000005600000000, 0.0003625100000000 ] - [ 0.0000003400000000, 0.0000001000000000, 0.0003659500000000 ] - [ -0.0000002400000000, -0.0000002300000000, 0.0003642200000000 ] - [ 0.0000010200000000, -0.0000002400000000, 0.0003642300000000 ] - [ 0.0000002000000000, 0.0000000600000000, -0.0005495700000000 ] - [ -0.0000003400000000, 0.0000000600000000, -0.0005495700000000 ] - [ 0.0000008000000000, 0.0000007200000000, -0.0005495300000000 ] - [ 0.0000008000000000, -0.0000006000000000, -0.0005496000000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000002600000000, 0.0000001500000000, -0.0001540300000000 ] - [ -0.0000002600000000, 0.0000001500000000, -0.0001540300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001539700000000 ] - [ 0.0000000000000000, -0.0000003000000000, -0.0001540300000000 ] - [ -0.0000085700000000, -0.0000049500000000, -0.0005705600000000 ] - [ 0.0000085700000000, -0.0000049500000000, -0.0005705600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005756300000000 ] - [ 0.0000000000000000, 0.0000099000000000, -0.0005705600000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0001465600000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0001465600000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0001465600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001472100000000 ] - [ -0.0080278400000000, -0.0046348700000000, 0.0090400400000000 ] - [ 0.0080278400000000, -0.0046348700000000, 0.0090400400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029475600000000 ] - [ 0.0000000000000000, 0.0092697500000000, 0.0090400400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004564900000000 ] - [ 0.0000000000000000, -0.0000001700000000, -0.0004561100000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0004561100000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0004561100000000 ] - [ 0.0000024400000000, -0.0000014100000000, 0.0001680000000000 ] - [ -0.0000024400000000, -0.0000014100000000, 0.0001680000000000 ] - [ 0.0000000000000000, 0.0000028200000000, 0.0001680000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001179600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004754500000000 ] - [ 0.0000000000000000, -0.0002885100000000, -0.0003594100000000 ] - [ 0.0002498600000000, 0.0001442600000000, -0.0003594100000000 ] - [ -0.0002498600000000, 0.0001442600000000, -0.0003594100000000 ] - [ 0.0000030400000000, 0.0000017500000000, 0.0002613100000000 ] - [ -0.0000030400000000, 0.0000017500000000, 0.0002613100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002641900000000 ] - [ 0.0000000000000000, -0.0000035100000000, 0.0002613100000000 ] - [ 0.0000000800000000, 0.0000000500000000, -0.0003512600000000 ] - [ -0.0000000800000000, 0.0000000500000000, -0.0003512600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003521300000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0003512600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0376148000000000 ] - [ 0.0000000000000000, 0.0001267400000000, -0.0021961600000000 ] - [ -0.0001097600000000, -0.0000633700000000, -0.0021961600000000 ] - [ 0.0001097600000000, -0.0000633700000000, -0.0021961600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005117600000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0005114300000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0005114300000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0005114300000000 ] - [ 0.0000317800000000, 0.0000183500000000, 0.0003936700000000 ] - [ -0.0000317800000000, 0.0000183500000000, 0.0003936700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003339900000000 ] - [ 0.0000000000000000, -0.0000367000000000, 0.0003936700000000 ] - [ 0.0000004100000000, -0.0000002400000000, 0.0006836500000000 ] - [ -0.0000004100000000, -0.0000002400000000, 0.0006836500000000 ] - [ 0.0000000000000000, 0.0000004800000000, 0.0006836500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006734400000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0006287300000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0006287300000000 ] - [ 0.0000000000000000, -0.0000002600000000, 0.0006287300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006280800000000 ] - [ 0.0004746800000000, -0.0002740600000000, 0.0009782300000000 ] - [ -0.0004746800000000, -0.0002740600000000, 0.0009782300000000 ] - [ 0.0000000000000000, 0.0005481200000000, 0.0009782300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002564200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005182900000000 ] - [ 0.0000000000000000, -0.0000003000000000, -0.0005264500000000 ] - [ 0.0000002600000000, 0.0000001500000000, -0.0005264500000000 ] - [ -0.0000002600000000, 0.0000001500000000, -0.0005264500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003481200000000 ] - [ 0.0000000000000000, -0.0000360500000000, -0.0002086900000000 ] - [ 0.0000312200000000, 0.0000180300000000, -0.0002086900000000 ] - [ -0.0000312200000000, 0.0000180300000000, -0.0002086900000000 ] - [ 0.0000002600000000, -0.0000001500000000, 0.0006678400000000 ] - [ -0.0000002600000000, -0.0000001500000000, 0.0006678400000000 ] - [ 0.0000000000000000, 0.0000003000000000, 0.0006678400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006672400000000 ] - [ -0.0035412700000000, 0.0020445500000000, 0.0042343500000000 ] - [ 0.0035412700000000, 0.0020445500000000, 0.0042343500000000 ] - [ 0.0000000000000000, -0.0040891000000000, 0.0042343500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005164600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002796800000000 ] - [ 0.0000000000000000, 0.0000011100000000, -0.0002899000000000 ] - [ -0.0000009600000000, -0.0000005600000000, -0.0002899000000000 ] - [ 0.0000009600000000, -0.0000005600000000, -0.0002899000000000 ] - [ 0.0000001300000000, 0.0000000700000000, 0.0005058400000000 ] - [ -0.0000001300000000, 0.0000000700000000, 0.0005058400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005052200000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0005058400000000 ] - [ -0.0000118300000000, -0.0000068300000000, -0.0003122600000000 ] - [ 0.0000118300000000, -0.0000068300000000, -0.0003122600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000683900000000 ] - [ 0.0000000000000000, 0.0000136600000000, -0.0003122600000000 ] - [ -0.0000010700000000, 0.0000006200000000, 0.0004423800000000 ] - [ 0.0000010700000000, 0.0000006200000000, 0.0004423800000000 ] - [ 0.0000000000000000, -0.0000012300000000, 0.0004423800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004401900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004722000000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0004726500000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0004726500000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0004726500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000002500000000, -0.0000001400000000, 0.0001554800000000 ] - [ 0.0000002500000000, -0.0000001400000000, 0.0001554800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001553800000000 ] - [ 0.0000000000000000, 0.0000002900000000, 0.0001554800000000 ] - [ 0.0000088800000000, 0.0000051300000000, -0.0002620400000000 ] - [ -0.0000088800000000, 0.0000051300000000, -0.0002620400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002567000000000 ] - [ 0.0000000000000000, -0.0000102600000000, -0.0002620400000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0004577100000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0004577100000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0004577100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004570400000000 ] - [ 0.0077873400000000, 0.0044960200000000, -0.0089466600000000 ] - [ -0.0077873400000000, 0.0044960200000000, -0.0089466600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029395100000000 ] - [ 0.0000000000000000, -0.0089920400000000, -0.0089466600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001447600000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0001453900000000 ] - [ -0.0000001800000000, -0.0000001000000000, -0.0001453900000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0001453900000000 ] - [ -0.0000025100000000, 0.0000014500000000, 0.0004593700000000 ] - [ 0.0000025100000000, 0.0000014500000000, 0.0004593700000000 ] - [ 0.0000000000000000, -0.0000029000000000, 0.0004593700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005089000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001507000000000 ] - [ 0.0000000000000000, 0.0002958800000000, -0.0002679300000000 ] - [ -0.0002562400000000, -0.0001479400000000, -0.0002679300000000 ] - [ 0.0002562400000000, -0.0001479400000000, -0.0002679300000000 ] - [ -0.0000029900000000, -0.0000017200000000, 0.0005740500000000 ] - [ 0.0000029900000000, -0.0000017200000000, 0.0005740500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005713200000000 ] - [ 0.0000000000000000, 0.0000034500000000, 0.0005740500000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0005061900000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0005061900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005053400000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0005061900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0362823600000000 ] - [ 0.0000000000000000, -0.0001338200000000, 0.0013131900000000 ] - [ 0.0001158900000000, 0.0000669100000000, 0.0013131900000000 ] - [ -0.0001158900000000, 0.0000669100000000, 0.0013131900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006679600000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0006683200000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0006683200000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0006683200000000 ] - [ -0.0000315400000000, -0.0000182100000000, 0.0002136000000000 ] - [ 0.0000315400000000, -0.0000182100000000, 0.0002136000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002729100000000 ] - [ 0.0000000000000000, 0.0000364200000000, 0.0002136000000000 ] - [ -0.0000003900000000, 0.0000002300000000, 0.0005221100000000 ] - [ 0.0000003900000000, 0.0000002300000000, 0.0005221100000000 ] - [ 0.0000000000000000, -0.0000004500000000, 0.0005221100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005327500000000 ] - [ 0.0000002300000000, -0.0000001300000000, 0.0004721800000000 ] - [ -0.0000002300000000, -0.0000001300000000, 0.0004721800000000 ] - [ 0.0000000000000000, 0.0000002600000000, 0.0004721800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004728600000000 ] - [ -0.0004900200000000, 0.0002829100000000, -0.0003290200000000 ] - [ 0.0004900200000000, 0.0002829100000000, -0.0003290200000000 ] - [ 0.0000000000000000, -0.0005658200000000, -0.0003290200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004168300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006887800000000 ] - [ 0.0000000000000000, 0.0000002800000000, -0.0006807500000000 ] - [ -0.0000002400000000, -0.0000001400000000, -0.0006807500000000 ] - [ 0.0000002400000000, -0.0000001400000000, -0.0006807500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003234200000000 ] - [ 0.0000000000000000, 0.0000360800000000, -0.0004621200000000 ] - [ -0.0000312500000000, -0.0000180400000000, -0.0004621200000000 ] - [ 0.0000312500000000, -0.0000180400000000, -0.0004621200000000 ] - [ -0.0000002700000000, 0.0000001600000000, 0.0005104800000000 ] - [ 0.0000002700000000, 0.0000001600000000, 0.0005104800000000 ] - [ 0.0000000000000000, -0.0000003200000000, 0.0005104800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005111600000000 ] - [ 0.0034897500000000, -0.0020148100000000, -0.0032785100000000 ] - [ -0.0034897500000000, -0.0020148100000000, -0.0032785100000000 ] - [ 0.0000000000000000, 0.0040296200000000, -0.0032785100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014082500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004508700000000 ] - [ 0.0000000000000000, -0.0000011700000000, -0.0004403900000000 ] - [ 0.0000010100000000, 0.0000005800000000, -0.0004403900000000 ] - [ -0.0000010100000000, 0.0000005800000000, -0.0004403900000000 ] - [ -0.0000001400000000, -0.0000000800000000, 0.0003504000000000 ] - [ 0.0000001400000000, -0.0000000800000000, 0.0003504000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003512900000000 ] - [ 0.0000000000000000, 0.0000001600000000, 0.0003504000000000 ] - [ 0.0000122200000000, 0.0000070600000000, -0.0002942100000000 ] - [ -0.0000122200000000, 0.0000070600000000, -0.0002942100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006847600000000 ] - [ 0.0000000000000000, -0.0000141200000000, -0.0002942100000000 ] - [ 0.0000010700000000, -0.0000006200000000, 0.0002867400000000 ] - [ -0.0000010700000000, -0.0000006200000000, 0.0002867400000000 ] - [ 0.0000000000000000, 0.0000012400000000, 0.0002867400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002890000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006301300000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0006294900000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0006294900000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0006294900000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000037800000000, 0.0000985700000000, 0.0000705400000000 ] - [ -0.0000038100000000, -0.0000984500000000, -0.0000701700000000 ] - [ 0.0002050300000000, -0.0000000400000000, 0.0000002400000000 ] - [ -0.0001744200000000, -0.0000000400000000, 0.0000001900000000 ] - [ 0.0000000900000000, -0.0000001500000000, -0.0004173100000000 ] - [ 0.0000000700000000, 0.0000001500000000, -0.0004170600000000 ] - [ 0.0000005700000000, 0.0000000100000000, -0.0004171800000000 ] - [ 0.0000003400000000, 0.0000000000000000, -0.0004171900000000 ] - [ 0.0056153300000000, -0.0030961400000000, -0.0056150400000000 ] - [ 0.0058777200000000, 0.0032942100000000, 0.0064964800000000 ] - [ 0.0002133900000000, 0.0000150400000000, 0.0002943000000000 ] - [ -0.0009369600000000, 0.0000064000000000, 0.0002982100000000 ] - [ -0.0000001000000000, -0.0000000800000000, 0.0000000300000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0000003000000000 ] - [ 0.0000001100000000, 0.0000000000000000, 0.0000001700000000 ] - [ 0.0000000200000000, 0.0000000000000000, 0.0000001600000000 ] - [ -0.0000033500000000, 0.0000000600000000, -0.0003032300000000 ] - [ 0.0000039700000000, 0.0000000700000000, -0.0003032400000000 ] - [ -0.0000000500000000, -0.0000022700000000, -0.0003007400000000 ] - [ -0.0000000600000000, 0.0000023800000000, -0.0003057400000000 ] - [ 0.0000012300000000, -0.0000006300000000, 0.0003151900000000 ] - [ 0.0000012300000000, 0.0000008100000000, 0.0003140000000000 ] - [ -0.0000000300000000, 0.0000004300000000, 0.0003146300000000 ] - [ -0.0000005500000000, 0.0000000200000000, 0.0003147900000000 ] - [ 0.0000002500000000, 0.0000000100000000, -0.0003144500000000 ] - [ -0.0000000600000000, 0.0000000100000000, -0.0003144600000000 ] - [ 0.0000001000000000, 0.0000001200000000, -0.0003144900000000 ] - [ 0.0000001300000000, -0.0000000700000000, -0.0003144100000000 ] - [ 0.0000035400000000, 0.0000314200000000, 0.0004306700000000 ] - [ 0.0000051400000000, -0.0000303300000000, 0.0004036200000000 ] - [ -0.0001461600000000, -0.0000027900000000, 0.0004172100000000 ] - [ -0.0000491300000000, -0.0000000700000000, 0.0004179700000000 ] - [ -0.0000002600000000, -0.0000008700000000, -0.0004248400000000 ] - [ -0.0000002700000000, 0.0000007400000000, -0.0004321500000000 ] - [ -0.0000003400000000, -0.0000000600000000, -0.0004284800000000 ] - [ 0.0000011200000000, -0.0000000700000000, -0.0004284800000000 ] - [ 0.0000001800000000, 0.0000003400000000, -0.0004461700000000 ] - [ -0.0000002100000000, 0.0000003400000000, -0.0004461800000000 ] - [ -0.0000002200000000, 0.0000003400000000, -0.0004461700000000 ] - [ -0.0000002100000000, 0.0000003400000000, -0.0004461800000000 ] - [ -0.0269350400000000, -0.0002013000000000, -0.0008554300000000 ] - [ 0.0107463100000000, -0.0000056900000000, -0.0005931100000000 ] - [ 0.0019860400000000, -0.0050485700000000, -0.0004309200000000 ] - [ 0.0019959000000000, 0.0050604100000000, -0.0007472300000000 ] - [ 0.0000006700000000, 0.0000010600000000, 0.0003026600000000 ] - [ 0.0000006400000000, -0.0000009200000000, 0.0003016300000000 ] - [ -0.0000031800000000, 0.0000000500000000, 0.0003021600000000 ] - [ -0.0000010600000000, 0.0000000700000000, 0.0003022200000000 ] - [ 0.0000006600000000, -0.0000001200000000, 0.0006026400000000 ] - [ 0.0000006400000000, -0.0000002000000000, 0.0006022900000000 ] - [ 0.0000007200000000, -0.0000001600000000, 0.0006024600000000 ] - [ -0.0000000500000000, -0.0000001600000000, 0.0006024700000000 ] - [ 0.0000088400000000, -0.0000302700000000, 0.0006139500000000 ] - [ 0.0000089100000000, 0.0000300500000000, 0.0004846300000000 ] - [ -0.0000433700000000, -0.0000000700000000, 0.0005491500000000 ] - [ 0.0000284900000000, -0.0000000100000000, 0.0005492600000000 ] - [ 0.0000001000000000, 0.0000001900000000, 0.0003334500000000 ] - [ 0.0000000900000000, -0.0000000800000000, 0.0003335800000000 ] - [ 0.0000003300000000, 0.0000000500000000, 0.0003335000000000 ] - [ -0.0000004600000000, 0.0000000600000000, 0.0003335100000000 ] - [ 0.0000277000000000, -0.0000001400000000, -0.0006024800000000 ] - [ -0.0000063300000000, -0.0000005100000000, -0.0006032700000000 ] - [ -0.0000467600000000, -0.0000223700000000, -0.0005719100000000 ] - [ -0.0000457000000000, 0.0000237100000000, -0.0006335100000000 ] - [ 0.0000026200000000, -0.0000000400000000, -0.0003337600000000 ] - [ -0.0000001300000000, -0.0000000500000000, -0.0003337600000000 ] - [ 0.0000002500000000, 0.0000001500000000, -0.0003339300000000 ] - [ 0.0000002300000000, -0.0000002900000000, -0.0003335600000000 ] - [ -0.0000000600000000, 0.0000013900000000, 0.0005898700000000 ] - [ -0.0000000600000000, -0.0000011100000000, 0.0005896200000000 ] - [ 0.0000021000000000, 0.0000001500000000, 0.0005897400000000 ] - [ -0.0000020900000000, 0.0000001400000000, 0.0005897300000000 ] - [ 0.0000002800000000, -0.0000003700000000, 0.0004461500000000 ] - [ 0.0000002800000000, -0.0000003200000000, 0.0004456600000000 ] - [ 0.0000002400000000, -0.0000003400000000, 0.0004459100000000 ] - [ 0.0000004700000000, -0.0000003400000000, 0.0004459100000000 ] - [ 0.0000000200000000, 0.0000002400000000, -0.0003645500000000 ] - [ -0.0000002600000000, 0.0000002400000000, -0.0003645500000000 ] - [ -0.0000003600000000, 0.0000001700000000, -0.0003644200000000 ] - [ -0.0000003600000000, 0.0000002900000000, -0.0003646700000000 ] - [ 0.0018090500000000, 0.0022070000000000, -0.0030402400000000 ] - [ 0.0018059500000000, -0.0022291600000000, 0.0039243700000000 ] - [ -0.0007417900000000, -0.0000046400000000, 0.0004267500000000 ] - [ -0.0020342500000000, -0.0000066100000000, 0.0004217500000000 ] - [ 0.0000001400000000, 0.0000003200000000, -0.0003023400000000 ] - [ 0.0000001500000000, -0.0000004400000000, -0.0003025000000000 ] - [ -0.0000000400000000, -0.0000000700000000, -0.0003024300000000 ] - [ -0.0000005100000000, -0.0000000600000000, -0.0003024400000000 ] - [ 0.0004635800000000, -0.0002754300000000, 0.0008417700000000 ] - [ 0.0004697600000000, 0.0002811300000000, -0.0001253400000000 ] - [ -0.0000153000000000, 0.0000035100000000, 0.0003681300000000 ] - [ -0.0000215100000000, -0.0000001400000000, 0.0003646200000000 ] - [ 0.0000277700000000, -0.0000000200000000, -0.0005495000000000 ] - [ -0.0000056600000000, -0.0000001300000000, -0.0005498500000000 ] - [ -0.0000469000000000, -0.0000239100000000, -0.0003808000000000 ] - [ -0.0000471500000000, 0.0000238500000000, -0.0007183700000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000023900000000, 0.0000013800000000, -0.0001457500000000 ] - [ -0.0000023900000000, 0.0000013800000000, -0.0001457500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001952500000000 ] - [ 0.0000000000000000, -0.0000027500000000, -0.0001457500000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0005741600000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0005741600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005734700000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0005741600000000 ] - [ -0.0080348000000000, 0.0046388900000000, 0.0093352300000000 ] - [ 0.0080348000000000, 0.0046388900000000, 0.0093352300000000 ] - [ 0.0000000000000000, -0.0092777900000000, 0.0093352300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032224200000000 ] - [ -0.0000002600000000, -0.0000001500000000, -0.0001574700000000 ] - [ 0.0000002600000000, -0.0000001500000000, -0.0001574700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001569700000000 ] - [ 0.0000000000000000, 0.0000003000000000, -0.0001574700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004598500000000 ] - [ 0.0000000000000000, -0.0000011000000000, -0.0004599900000000 ] - [ 0.0000009500000000, 0.0000005500000000, -0.0004599900000000 ] - [ -0.0000009500000000, 0.0000005500000000, -0.0004599900000000 ] - [ -0.0000048900000000, 0.0000028300000000, 0.0001582700000000 ] - [ 0.0000048900000000, 0.0000028300000000, 0.0001582700000000 ] - [ 0.0000000000000000, -0.0000056500000000, 0.0001582700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001585700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004718800000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0004710000000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0004710000000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0004710000000000 ] - [ -0.0000346800000000, -0.0000200200000000, 0.0004060700000000 ] - [ 0.0000346800000000, -0.0000200200000000, 0.0004060700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000679900000000 ] - [ 0.0000000000000000, 0.0000400500000000, 0.0004060700000000 ] - [ -0.0000009000000000, -0.0000005200000000, -0.0003496400000000 ] - [ 0.0000009000000000, -0.0000005200000000, -0.0003496400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003527300000000 ] - [ 0.0000000000000000, 0.0000010400000000, -0.0003496400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003679600000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0003679200000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0003679200000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0003679200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0378045000000000 ] - [ 0.0000000000000000, -0.0001787400000000, -0.0022880600000000 ] - [ 0.0001547900000000, 0.0000893700000000, -0.0022880600000000 ] - [ -0.0001547900000000, 0.0000893700000000, -0.0022880600000000 ] - [ -0.0000024800000000, -0.0000014300000000, 0.0003828700000000 ] - [ 0.0000024800000000, -0.0000014300000000, 0.0003828700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003724500000000 ] - [ 0.0000000000000000, 0.0000028700000000, 0.0003828700000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0006819800000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0006819800000000 ] - [ 0.0000000000000000, 0.0000001100000000, 0.0006819800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006813300000000 ] - [ 0.0000321700000000, -0.0000185700000000, 0.0006417600000000 ] - [ -0.0000321700000000, -0.0000185700000000, 0.0006417600000000 ] - [ 0.0000000000000000, 0.0000371500000000, 0.0006417600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005823500000000 ] - [ -0.0000002500000000, 0.0000001400000000, 0.0004129600000000 ] - [ 0.0000002500000000, 0.0000001400000000, 0.0004129600000000 ] - [ 0.0000000000000000, -0.0000002900000000, 0.0004129600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004123600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006141200000000 ] - [ 0.0000000000000000, 0.0001912700000000, -0.0004754800000000 ] - [ -0.0001656500000000, -0.0000956400000000, -0.0004754800000000 ] - [ 0.0001656500000000, -0.0000956400000000, -0.0004754800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002484300000000 ] - [ 0.0000000000000000, 0.0000002800000000, -0.0002561300000000 ] - [ -0.0000002400000000, -0.0000001400000000, -0.0002561300000000 ] - [ 0.0000002400000000, -0.0000001400000000, -0.0002561300000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0006688600000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0006688600000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0006688600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006698800000000 ] - [ 0.0000003000000000, -0.0000001700000000, 0.0005246400000000 ] - [ -0.0000003000000000, -0.0000001700000000, 0.0005246400000000 ] - [ 0.0000000000000000, 0.0000003400000000, 0.0005246400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005240300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002867400000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0002864400000000 ] - [ -0.0000000600000000, -0.0000000300000000, -0.0002864400000000 ] - [ 0.0000000600000000, -0.0000000300000000, -0.0002864400000000 ] - [ -0.0035293300000000, -0.0020376600000000, 0.0042211800000000 ] - [ 0.0035293300000000, -0.0020376600000000, 0.0042211800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005484100000000 ] - [ 0.0000000000000000, 0.0040753200000000, 0.0042211800000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0002243900000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0002243900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002249000000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0002243900000000 ] - [ 0.0006165100000000, -0.0003559400000000, 0.0010075600000000 ] - [ -0.0006165100000000, -0.0003559400000000, 0.0010075600000000 ] - [ 0.0000000000000000, 0.0007118800000000, 0.0010075600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002868700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005628200000000 ] - [ 0.0000000000000000, 0.0000360100000000, -0.0004216900000000 ] - [ -0.0000311800000000, -0.0000180000000000, -0.0004216900000000 ] - [ 0.0000311800000000, -0.0000180000000000, -0.0004216900000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000025100000000, -0.0000014500000000, 0.0001472400000000 ] - [ 0.0000025100000000, -0.0000014500000000, 0.0001472400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001961700000000 ] - [ 0.0000000000000000, 0.0000029000000000, 0.0001472400000000 ] - [ 0.0000001700000000, 0.0000001000000000, -0.0002588400000000 ] - [ -0.0000001700000000, 0.0000001000000000, -0.0002588400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002594800000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0002588400000000 ] - [ 0.0077942800000000, -0.0045000300000000, -0.0086360400000000 ] - [ -0.0077942800000000, -0.0045000300000000, -0.0086360400000000 ] - [ 0.0000000000000000, 0.0090000600000000, -0.0086360400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026085900000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0001589500000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0001589500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001584200000000 ] - [ 0.0000000000000000, -0.0000003000000000, 0.0001589500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001437600000000 ] - [ 0.0000000000000000, 0.0000010800000000, -0.0001437000000000 ] - [ -0.0000009300000000, -0.0000005400000000, -0.0001437000000000 ] - [ 0.0000009300000000, -0.0000005400000000, -0.0001437000000000 ] - [ 0.0000049900000000, -0.0000028800000000, 0.0004709100000000 ] - [ -0.0000049900000000, -0.0000028800000000, 0.0004709100000000 ] - [ 0.0000000000000000, 0.0000057700000000, 0.0004709100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004705900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001544100000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0001553800000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0001553800000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0001553800000000 ] - [ 0.0000362900000000, 0.0000209500000000, 0.0004260000000000 ] - [ -0.0000362900000000, 0.0000209500000000, 0.0004260000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007730200000000 ] - [ 0.0000000000000000, -0.0000419100000000, 0.0004260000000000 ] - [ 0.0000009000000000, 0.0000005200000000, -0.0005111400000000 ] - [ -0.0000009000000000, 0.0000005200000000, -0.0005111400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005080600000000 ] - [ 0.0000000000000000, -0.0000010400000000, -0.0005111400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005289700000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0005291300000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0005291300000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0005291300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0361851000000000 ] - [ 0.0000000000000000, 0.0001865100000000, 0.0011137300000000 ] - [ -0.0001615300000000, -0.0000932600000000, 0.0011137300000000 ] - [ 0.0001615300000000, -0.0000932600000000, 0.0011137300000000 ] - [ 0.0000025300000000, 0.0000014600000000, 0.0002268900000000 ] - [ -0.0000025300000000, 0.0000014600000000, 0.0002268900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002375900000000 ] - [ 0.0000000000000000, -0.0000029200000000, 0.0002268900000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0005276000000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0005276000000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0005276000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005283300000000 ] - [ -0.0000319000000000, 0.0000184200000000, 0.0004618500000000 ] - [ 0.0000319000000000, 0.0000184200000000, 0.0004618500000000 ] - [ 0.0000000000000000, -0.0000368300000000, 0.0004618500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005209500000000 ] - [ 0.0000002400000000, -0.0000001400000000, 0.0002598100000000 ] - [ -0.0000002400000000, -0.0000001400000000, 0.0002598100000000 ] - [ 0.0000000000000000, 0.0000002700000000, 0.0002598100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002604400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005941400000000 ] - [ 0.0000000000000000, -0.0001964400000000, -0.0007366800000000 ] - [ 0.0001701200000000, 0.0000982200000000, -0.0007366800000000 ] - [ -0.0001701200000000, 0.0000982200000000, -0.0007366800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004256400000000 ] - [ 0.0000000000000000, -0.0000003100000000, -0.0004177100000000 ] - [ 0.0000002600000000, 0.0000001500000000, -0.0004177100000000 ] - [ -0.0000002600000000, 0.0000001500000000, -0.0004177100000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0005133800000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0005133800000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0005133800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005124000000000 ] - [ -0.0000002900000000, 0.0000001600000000, 0.0003710000000000 ] - [ 0.0000002900000000, 0.0000001600000000, 0.0003710000000000 ] - [ 0.0000000000000000, -0.0000003300000000, 0.0003710000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003715400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004471200000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0004473400000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0004473400000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0004473400000000 ] - [ 0.0034777900000000, 0.0020079000000000, -0.0032989500000000 ] - [ -0.0034777900000000, 0.0020079000000000, -0.0032989500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014074500000000 ] - [ 0.0000000000000000, -0.0040158100000000, -0.0032989500000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0003869900000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0003869900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003864900000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0003869900000000 ] - [ -0.0006364700000000, 0.0003674700000000, -0.0002968500000000 ] - [ 0.0006364700000000, 0.0003674700000000, -0.0002968500000000 ] - [ 0.0000000000000000, -0.0007349300000000, -0.0002968500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004499900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005426700000000 ] - [ 0.0000000000000000, -0.0000360900000000, -0.0006828300000000 ] - [ 0.0000312500000000, 0.0000180400000000, -0.0006828300000000 ] - [ -0.0000312500000000, 0.0000180400000000, -0.0006828300000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000002900000000, -0.0000000100000000, -0.0000002900000000 ] - [ 0.0000002100000000, -0.0000000100000000, -0.0000002900000000 ] - [ -0.0000000800000000, -0.0000001700000000, -0.0000002700000000 ] - [ -0.0000001000000000, 0.0000001800000000, -0.0000003100000000 ] - [ 0.0000001500000000, -0.0000000100000000, -0.0004176700000000 ] - [ -0.0000003800000000, 0.0000000100000000, -0.0004176700000000 ] - [ -0.0000007200000000, -0.0000001800000000, -0.0004176800000000 ] - [ -0.0000007000000000, 0.0000002000000000, -0.0004176600000000 ] - [ -0.0000013800000000, -0.0000005400000000, 0.0003032900000000 ] - [ 0.0000008900000000, -0.0000001100000000, 0.0003031000000000 ] - [ 0.0000010600000000, -0.0000015900000000, 0.0003040900000000 ] - [ 0.0000011300000000, 0.0000012700000000, 0.0003025700000000 ] - [ 0.0000067300000000, 0.0000001700000000, -0.0000002700000000 ] - [ 0.0000057600000000, -0.0000001000000000, -0.0000005100000000 ] - [ -0.0000212100000000, -0.0000158000000000, 0.0000493600000000 ] - [ -0.0000216100000000, 0.0000155800000000, -0.0000498500000000 ] - [ -0.0000000900000000, 0.0000002000000000, -0.0003034500000000 ] - [ -0.0000000300000000, -0.0000000600000000, -0.0003039800000000 ] - [ -0.0000005200000000, 0.0000000500000000, -0.0003037100000000 ] - [ -0.0000002800000000, 0.0000000700000000, -0.0003037300000000 ] - [ 0.0002302800000000, -0.0000132200000000, 0.0003228000000000 ] - [ -0.0009383700000000, -0.0000061700000000, 0.0003196400000000 ] - [ 0.0059745900000000, -0.0033412400000000, -0.0059859100000000 ] - [ 0.0057144800000000, 0.0031427700000000, 0.0063394700000000 ] - [ -0.0000002000000000, 0.0000020100000000, -0.0003162700000000 ] - [ -0.0000002200000000, -0.0000019900000000, -0.0003136100000000 ] - [ 0.0000035300000000, 0.0000000300000000, -0.0003149300000000 ] - [ -0.0000036700000000, 0.0000000200000000, -0.0003149300000000 ] - [ -0.0000285000000000, 0.0000000000000000, 0.0004179100000000 ] - [ -0.0000834400000000, 0.0000006900000000, 0.0004181000000000 ] - [ 0.0000177100000000, 0.0000578500000000, 0.0004283800000000 ] - [ 0.0000191400000000, -0.0000597300000000, 0.0004064000000000 ] - [ 0.0000009200000000, -0.0000000700000000, -0.0004281600000000 ] - [ -0.0000006500000000, -0.0000000600000000, -0.0004281800000000 ] - [ -0.0000004800000000, 0.0000000400000000, -0.0004281500000000 ] - [ -0.0000004700000000, -0.0000001600000000, -0.0004281600000000 ] - [ 0.0000087600000000, 0.0000302600000000, -0.0004140900000000 ] - [ 0.0000085700000000, -0.0000297200000000, -0.0004776700000000 ] - [ 0.0000273800000000, 0.0000004300000000, -0.0004459100000000 ] - [ -0.0000432800000000, 0.0000003600000000, -0.0004458300000000 ] - [ 0.0000010400000000, 0.0000008600000000, -0.0005920300000000 ] - [ 0.0000010600000000, -0.0000011400000000, -0.0005872700000000 ] - [ -0.0000027700000000, -0.0000001500000000, -0.0005896900000000 ] - [ -0.0000006900000000, -0.0000001400000000, -0.0005897000000000 ] - [ -0.0273805300000000, 0.0001857500000000, 0.0005623700000000 ] - [ 0.0106530200000000, 0.0000052600000000, 0.0003060200000000 ] - [ 0.0019735100000000, -0.0050198100000000, 0.0004236800000000 ] - [ 0.0019637000000000, 0.0050072900000000, 0.0001799100000000 ] - [ 0.0000003100000000, -0.0000001600000000, 0.0006028000000000 ] - [ 0.0000001500000000, -0.0000001600000000, 0.0006027900000000 ] - [ 0.0000004200000000, -0.0000002300000000, 0.0006027500000000 ] - [ 0.0000004300000000, -0.0000000900000000, 0.0006028300000000 ] - [ 0.0000003300000000, -0.0000000600000000, 0.0005495500000000 ] - [ 0.0000000200000000, -0.0000000600000000, 0.0005495500000000 ] - [ 0.0000004700000000, -0.0000001400000000, 0.0005495800000000 ] - [ 0.0000004800000000, 0.0000000300000000, 0.0005495400000000 ] - [ -0.0000004400000000, 0.0000000600000000, 0.0003338600000000 ] - [ -0.0000007300000000, 0.0000000600000000, 0.0003338400000000 ] - [ -0.0000007500000000, 0.0000002300000000, 0.0003376300000000 ] - [ -0.0000007400000000, -0.0000001200000000, 0.0003300300000000 ] - [ 0.0004703100000000, 0.0002828300000000, 0.0000332400000000 ] - [ 0.0004651300000000, -0.0002757500000000, -0.0012243700000000 ] - [ -0.0000220800000000, 0.0000006700000000, -0.0006032000000000 ] - [ -0.0000160000000000, 0.0000004700000000, -0.0006029500000000 ] - [ 0.0018061500000000, 0.0022300800000000, -0.0038502200000000 ] - [ 0.0018109100000000, -0.0022073800000000, 0.0031563300000000 ] - [ -0.0007414600000000, 0.0000049400000000, -0.0003319500000000 ] - [ -0.0020343500000000, 0.0000057400000000, -0.0003276300000000 ] - [ -0.0000009500000000, 0.0000001500000000, 0.0005900600000000 ] - [ -0.0000005500000000, 0.0000001400000000, 0.0005900900000000 ] - [ -0.0000004300000000, -0.0000001500000000, 0.0005901700000000 ] - [ -0.0000004400000000, 0.0000004400000000, 0.0005899600000000 ] - [ -0.0000065400000000, -0.0000002700000000, 0.0004459600000000 ] - [ 0.0001263800000000, -0.0000001400000000, 0.0004466700000000 ] - [ -0.0000154800000000, 0.0000049300000000, 0.0004583300000000 ] - [ -0.0000155200000000, -0.0000054200000000, 0.0004342800000000 ] - [ 0.0000000700000000, 0.0000001200000000, -0.0003640500000000 ] - [ 0.0000000700000000, 0.0000003600000000, -0.0003644000000000 ] - [ -0.0000005700000000, 0.0000002400000000, -0.0003642300000000 ] - [ 0.0000002700000000, 0.0000002300000000, -0.0003642200000000 ] - [ 0.0000024700000000, 0.0000000600000000, 0.0004285700000000 ] - [ -0.0000008200000000, 0.0000000600000000, 0.0004285400000000 ] - [ -0.0000003100000000, 0.0000003700000000, 0.0004288000000000 ] - [ -0.0000003100000000, -0.0000002200000000, 0.0004283000000000 ] - [ 0.0000011400000000, -0.0000000500000000, -0.0003021000000000 ] - [ -0.0000007300000000, -0.0000000600000000, -0.0003021000000000 ] - [ 0.0000002200000000, 0.0000004800000000, -0.0003008500000000 ] - [ 0.0000002200000000, -0.0000006100000000, -0.0003033700000000 ] - [ -0.0000064100000000, -0.0000002100000000, 0.0003648600000000 ] - [ 0.0001278000000000, -0.0000002900000000, 0.0003653700000000 ] - [ -0.0000152600000000, 0.0000049200000000, 0.0003637200000000 ] - [ -0.0000155700000000, -0.0000054800000000, 0.0003650800000000 ] - [ -0.0000002700000000, 0.0000000800000000, -0.0005488500000000 ] - [ -0.0000002500000000, 0.0000000300000000, -0.0005495100000000 ] - [ -0.0000000600000000, 0.0000000500000000, -0.0005491700000000 ] - [ -0.0000003000000000, 0.0000000600000000, -0.0005491800000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0001553100000000 ] - [ 0.0000000000000000, 0.0000001400000000, -0.0001551100000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0001551100000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0001551100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005732900000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0005732700000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0005732700000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0005732700000000 ] - [ 0.0000000000000000, -0.0000103800000000, 0.0001469300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001415700000000 ] - [ -0.0000089900000000, 0.0000051900000000, 0.0001469300000000 ] - [ 0.0000089900000000, 0.0000051900000000, 0.0001469300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000360000000000 ] - [ 0.0000000000000000, -0.0001830600000000, -0.0002031500000000 ] - [ 0.0001585400000000, 0.0000915300000000, -0.0002031500000000 ] - [ -0.0001585400000000, 0.0000915300000000, -0.0002031500000000 ] - [ 0.0000003100000000, 0.0000001800000000, -0.0004577700000000 ] - [ -0.0000003100000000, 0.0000001800000000, -0.0004577700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004575100000000 ] - [ 0.0000000000000000, -0.0000003600000000, -0.0004577700000000 ] - [ 0.0000000000000000, -0.0090158600000000, 0.0092638100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032332100000000 ] - [ -0.0078079600000000, 0.0045079300000000, 0.0092638100000000 ] - [ 0.0078079600000000, 0.0045079300000000, 0.0092638100000000 ] - [ 0.0000010000000000, 0.0000005800000000, -0.0004688300000000 ] - [ -0.0000010000000000, 0.0000005800000000, -0.0004688300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004701700000000 ] - [ 0.0000000000000000, -0.0000011600000000, -0.0004688300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002528000000000 ] - [ 0.0000000000000000, 0.0002978700000000, 0.0003727100000000 ] - [ -0.0002579700000000, -0.0001489400000000, 0.0003727100000000 ] - [ 0.0002579700000000, -0.0001489400000000, 0.0003727100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003517100000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0003524400000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0003524400000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0003524400000000 ] - [ 0.0000643200000000, 0.0000371300000000, -0.0003545400000000 ] - [ -0.0000643200000000, 0.0000371300000000, -0.0003545400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004137200000000 ] - [ 0.0000000000000000, -0.0000742700000000, -0.0003545400000000 ] - [ 0.0000004100000000, 0.0000002400000000, -0.0005094500000000 ] - [ -0.0000004100000000, 0.0000002400000000, -0.0005094500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005200500000000 ] - [ 0.0000000000000000, -0.0000004700000000, -0.0005094500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0363269400000000 ] - [ 0.0000000000000000, -0.0001443300000000, -0.0014751600000000 ] - [ 0.0001250000000000, 0.0000721700000000, -0.0014751600000000 ] - [ -0.0001250000000000, 0.0000721700000000, -0.0014751600000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0006825800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006819000000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0006825800000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0006825800000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0006299500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006291600000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0006299500000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0006299500000000 ] - [ 0.0000000000000000, -0.0000011200000000, 0.0004152800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004089600000000 ] - [ -0.0000009700000000, 0.0000005600000000, 0.0004152800000000 ] - [ 0.0000009700000000, 0.0000005600000000, 0.0004152800000000 ] - [ 0.0004931100000000, 0.0002847000000000, 0.0000629200000000 ] - [ -0.0004931100000000, 0.0002847000000000, 0.0000629200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006854900000000 ] - [ 0.0000000000000000, -0.0005694000000000, 0.0000629200000000 ] - [ -0.0034573400000000, -0.0019961000000000, 0.0033946800000000 ] - [ 0.0034573400000000, -0.0019961000000000, 0.0033946800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013110500000000 ] - [ 0.0000000000000000, 0.0039921900000000, 0.0033946800000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0006690200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006684200000000 ] - [ 0.0000000600000000, -0.0000000400000000, 0.0006690200000000 ] - [ -0.0000000600000000, -0.0000000400000000, 0.0006690200000000 ] - [ 0.0000000000000000, 0.0000005100000000, 0.0004363000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008214300000000 ] - [ 0.0000004400000000, -0.0000002600000000, 0.0004363000000000 ] - [ -0.0000004400000000, -0.0000002600000000, 0.0004363000000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0002878700000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0002878700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002885500000000 ] - [ 0.0000000000000000, -0.0000001400000000, -0.0002878700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005152500000000 ] - [ 0.0000000000000000, -0.0000011800000000, 0.0005047800000000 ] - [ 0.0000010200000000, 0.0000005900000000, 0.0005047800000000 ] - [ -0.0000010200000000, 0.0000005900000000, 0.0005047800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002268400000000 ] - [ 0.0000000000000000, -0.0000014000000000, -0.0002266800000000 ] - [ 0.0000012100000000, 0.0000007000000000, -0.0002266800000000 ] - [ -0.0000012100000000, 0.0000007000000000, -0.0002266800000000 ] - [ 0.0000000000000000, -0.0000142200000000, 0.0003545900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007477800000000 ] - [ -0.0000123100000000, 0.0000071100000000, 0.0003545900000000 ] - [ 0.0000123100000000, 0.0000071100000000, 0.0003545900000000 ] - [ 0.0000002700000000, 0.0000001500000000, -0.0004727900000000 ] - [ -0.0000002700000000, 0.0000001500000000, -0.0004727900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004733800000000 ] - [ 0.0000000000000000, -0.0000003100000000, -0.0004727900000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0001538000000000 ] - [ 0.0000000000000000, -0.0000002700000000, 0.0001535200000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0001535200000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0001535200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002621200000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0002623100000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0002623100000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0002623100000000 ] - [ 0.0000000000000000, 0.0000099200000000, 0.0004546200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004597900000000 ] - [ 0.0000085900000000, -0.0000049600000000, 0.0004546200000000 ] - [ -0.0000085900000000, -0.0000049600000000, 0.0004546200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000333100000000 ] - [ 0.0000000000000000, 0.0001843000000000, 0.0002020200000000 ] - [ -0.0001596100000000, -0.0000921500000000, 0.0002020200000000 ] - [ 0.0001596100000000, -0.0000921500000000, 0.0002020200000000 ] - [ -0.0000003000000000, -0.0000001700000000, -0.0001468700000000 ] - [ 0.0000003000000000, -0.0000001700000000, -0.0001468700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001472100000000 ] - [ 0.0000000000000000, 0.0000003500000000, -0.0001468700000000 ] - [ 0.0000000000000000, 0.0092938200000000, -0.0087304200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026144900000000 ] - [ 0.0080486900000000, -0.0046469100000000, -0.0087304200000000 ] - [ -0.0080486900000000, -0.0046469100000000, -0.0087304200000000 ] - [ -0.0000011100000000, -0.0000006400000000, -0.0001587500000000 ] - [ 0.0000011100000000, -0.0000006400000000, -0.0001587500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001574800000000 ] - [ 0.0000000000000000, 0.0000012800000000, -0.0001587500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005813500000000 ] - [ 0.0000000000000000, -0.0002903000000000, 0.0004628700000000 ] - [ 0.0002514100000000, 0.0001451500000000, 0.0004628700000000 ] - [ -0.0002514100000000, 0.0001451500000000, 0.0004628700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005086100000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0005078100000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0005078100000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0005078100000000 ] - [ -0.0000647300000000, -0.0000373700000000, -0.0005406200000000 ] - [ 0.0000647300000000, -0.0000373700000000, -0.0005406200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004808900000000 ] - [ 0.0000000000000000, 0.0000747400000000, -0.0005406200000000 ] - [ -0.0000003900000000, -0.0000002300000000, -0.0006733000000000 ] - [ 0.0000003900000000, -0.0000002300000000, -0.0006733000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006629400000000 ] - [ 0.0000000000000000, 0.0000004500000000, -0.0006733000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0373791200000000 ] - [ 0.0000000000000000, 0.0001373200000000, 0.0020778700000000 ] - [ -0.0001189200000000, -0.0000686600000000, 0.0020778700000000 ] - [ 0.0001189200000000, -0.0000686600000000, 0.0020778700000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0005297700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005302900000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0005297700000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0005297700000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0004762300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004771600000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0004762300000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0004762300000000 ] - [ 0.0000000000000000, 0.0000011400000000, 0.0002601100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002664600000000 ] - [ 0.0000009800000000, -0.0000005700000000, 0.0002601100000000 ] - [ -0.0000009800000000, -0.0000005700000000, 0.0002601100000000 ] - [ -0.0004777500000000, -0.0002758300000000, -0.0012534300000000 ] - [ 0.0004777500000000, -0.0002758300000000, -0.0012534300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005292600000000 ] - [ 0.0000000000000000, 0.0005516500000000, -0.0012534300000000 ] - [ 0.0035086000000000, 0.0020256900000000, -0.0041330300000000 ] - [ -0.0035086000000000, 0.0020256900000000, -0.0041330300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006373500000000 ] - [ 0.0000000000000000, -0.0040513800000000, -0.0041330300000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0005148800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005152400000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0005148800000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0005148800000000 ] - [ 0.0000000000000000, -0.0000006800000000, 0.0004607800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000741200000000 ] - [ -0.0000005900000000, 0.0000003400000000, 0.0004607800000000 ] - [ 0.0000005900000000, 0.0000003400000000, 0.0004607800000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0004459700000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0004459700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004452500000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0004459700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003465300000000 ] - [ 0.0000000000000000, 0.0000011300000000, 0.0003569400000000 ] - [ -0.0000009800000000, -0.0000005600000000, 0.0003569400000000 ] - [ 0.0000009800000000, -0.0000005600000000, 0.0003569400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003850300000000 ] - [ 0.0000000000000000, 0.0000014000000000, -0.0003852300000000 ] - [ -0.0000012100000000, -0.0000007000000000, -0.0003852300000000 ] - [ 0.0000012100000000, -0.0000007000000000, -0.0003852300000000 ] - [ 0.0000000000000000, 0.0000137700000000, 0.0003785700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000048200000000 ] - [ 0.0000119300000000, -0.0000068900000000, 0.0003785700000000 ] - [ -0.0000119300000000, -0.0000068900000000, 0.0003785700000000 ] - [ -0.0000002800000000, -0.0000001600000000, -0.0006320700000000 ] - [ 0.0000002800000000, -0.0000001600000000, -0.0006320700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006313900000000 ] - [ 0.0000000000000000, 0.0000003200000000, -0.0006320700000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000021200000000, 0.0000000200000000, -0.0000001700000000 ] - [ -0.0000020900000000, 0.0000000000000000, -0.0000001900000000 ] - [ -0.0000001100000000, 0.0000012700000000, -0.0000001300000000 ] - [ -0.0000001100000000, -0.0000012900000000, -0.0000002700000000 ] - [ 0.0002130100000000, 0.0000151200000000, -0.0004079000000000 ] - [ -0.0009370600000000, 0.0000064200000000, -0.0004118700000000 ] - [ 0.0056170900000000, -0.0030973200000000, 0.0055027700000000 ] - [ 0.0058794800000000, 0.0032955900000000, -0.0066115000000000 ] - [ 0.0000003300000000, -0.0000000500000000, 0.0003014300000000 ] - [ -0.0000002800000000, -0.0000000100000000, 0.0003013800000000 ] - [ -0.0000006200000000, -0.0000002600000000, 0.0003012500000000 ] - [ -0.0000005400000000, 0.0000000800000000, 0.0003013400000000 ] - [ -0.0000001400000000, 0.0000004500000000, 0.0000000300000000 ] - [ -0.0000005600000000, 0.0000000000000000, -0.0000001200000000 ] - [ 0.0000011800000000, -0.0000006000000000, -0.0000005500000000 ] - [ 0.0000011300000000, 0.0000008200000000, 0.0000006700000000 ] - [ -0.0000038100000000, -0.0000983600000000, -0.0002313800000000 ] - [ -0.0000038500000000, 0.0000986000000000, -0.0003720800000000 ] - [ -0.0001744300000000, 0.0000000300000000, -0.0003017500000000 ] - [ 0.0002047300000000, 0.0000000000000000, -0.0003017800000000 ] - [ 0.0000004900000000, -0.0000000300000000, 0.0003127700000000 ] - [ 0.0000003500000000, -0.0000000300000000, 0.0003127300000000 ] - [ 0.0000000600000000, -0.0000002000000000, 0.0003128000000000 ] - [ 0.0000000200000000, 0.0000001500000000, 0.0003127100000000 ] - [ 0.0000051000000000, -0.0000304000000000, -0.0002990600000000 ] - [ 0.0000034800000000, 0.0000314700000000, -0.0003262400000000 ] - [ -0.0000492600000000, -0.0000000800000000, -0.0003135100000000 ] - [ -0.0001466900000000, -0.0000027300000000, -0.0003127700000000 ] - [ -0.0000001500000000, 0.0000000000000000, 0.0004168000000000 ] - [ -0.0000003500000000, 0.0000000200000000, 0.0004168300000000 ] - [ 0.0000000700000000, -0.0000001300000000, 0.0004165100000000 ] - [ 0.0000001500000000, 0.0000001000000000, 0.0004171200000000 ] - [ -0.0000441100000000, -0.0000001100000000, -0.0004280000000000 ] - [ 0.0000285500000000, -0.0000000300000000, -0.0004280400000000 ] - [ 0.0000088300000000, -0.0000307100000000, -0.0004928800000000 ] - [ 0.0000088800000000, 0.0000304700000000, -0.0003634500000000 ] - [ 0.0000007800000000, -0.0000006100000000, -0.0004443500000000 ] - [ 0.0000008100000000, 0.0000013100000000, -0.0004453500000000 ] - [ -0.0000008800000000, 0.0000003500000000, -0.0004449500000000 ] - [ -0.0000029800000000, 0.0000003100000000, -0.0004449300000000 ] - [ 0.0000005300000000, -0.0000000300000000, -0.0005889700000000 ] - [ 0.0000005200000000, -0.0000002800000000, -0.0005893100000000 ] - [ 0.0000007600000000, -0.0000001500000000, -0.0005891200000000 ] - [ -0.0000000500000000, -0.0000001500000000, -0.0005891500000000 ] - [ -0.0000002300000000, 0.0000000700000000, 0.0003029300000000 ] - [ -0.0000005200000000, 0.0000000600000000, 0.0003029600000000 ] - [ -0.0000000500000000, -0.0000000500000000, 0.0003028500000000 ] - [ -0.0000000700000000, 0.0000001600000000, 0.0003029900000000 ] - [ -0.0269456200000000, -0.0002012300000000, 0.0008685600000000 ] - [ 0.0107471500000000, -0.0000057200000000, 0.0006062000000000 ] - [ 0.0019861500000000, -0.0050489900000000, 0.0004436000000000 ] - [ 0.0019960200000000, 0.0050608100000000, 0.0007600300000000 ] - [ 0.0000028000000000, -0.0000000600000000, 0.0005505600000000 ] - [ -0.0000001700000000, -0.0000000700000000, 0.0005505800000000 ] - [ 0.0000002400000000, 0.0000001700000000, 0.0005508300000000 ] - [ 0.0000002200000000, -0.0000002800000000, 0.0005503100000000 ] - [ 0.0000278200000000, -0.0000002400000000, 0.0003338400000000 ] - [ -0.0000062900000000, -0.0000006100000000, 0.0003346400000000 ] - [ -0.0000468700000000, -0.0000225500000000, 0.0003032200000000 ] - [ -0.0000458000000000, 0.0000236800000000, 0.0003649500000000 ] - [ 0.0000001000000000, 0.0000003600000000, -0.0006026400000000 ] - [ 0.0000001100000000, -0.0000000300000000, -0.0006024000000000 ] - [ 0.0000004500000000, 0.0000001500000000, -0.0006025500000000 ] - [ -0.0000004400000000, 0.0000001500000000, -0.0006025400000000 ] - [ 0.0000003000000000, -0.0000000200000000, -0.0003335300000000 ] - [ 0.0000002800000000, -0.0000000900000000, -0.0003341700000000 ] - [ 0.0000003700000000, -0.0000000500000000, -0.0003338700000000 ] - [ 0.0000005600000000, -0.0000000600000000, -0.0003338600000000 ] - [ 0.0000280600000000, 0.0000000800000000, 0.0005894300000000 ] - [ -0.0000059800000000, -0.0000000400000000, 0.0005897000000000 ] - [ -0.0000459800000000, -0.0000231000000000, 0.0004216200000000 ] - [ -0.0000462500000000, 0.0000232200000000, 0.0007573800000000 ] - [ 0.0000025600000000, -0.0000003200000000, 0.0004451000000000 ] - [ -0.0000001900000000, -0.0000003500000000, 0.0004450600000000 ] - [ 0.0000001700000000, -0.0000001400000000, 0.0004452400000000 ] - [ 0.0000001500000000, -0.0000005500000000, 0.0004448600000000 ] - [ 0.0018058600000000, -0.0022292200000000, -0.0038600200000000 ] - [ 0.0018089900000000, 0.0022074400000000, 0.0031038300000000 ] - [ -0.0020347700000000, -0.0000064400000000, -0.0003577700000000 ] - [ -0.0007419100000000, -0.0000044500000000, -0.0003628000000000 ] - [ -0.0000002200000000, 0.0000000800000000, 0.0004283300000000 ] - [ -0.0000003700000000, 0.0000000800000000, 0.0004283900000000 ] - [ -0.0000000800000000, -0.0000000100000000, 0.0004283600000000 ] - [ -0.0000001200000000, 0.0000001400000000, 0.0004282900000000 ] - [ -0.0000153900000000, 0.0000036900000000, -0.0003065400000000 ] - [ -0.0000214400000000, 0.0000000400000000, -0.0003030400000000 ] - [ 0.0004652700000000, -0.0002763000000000, -0.0007820700000000 ] - [ 0.0004714100000000, 0.0002823100000000, 0.0001888100000000 ] - [ 0.0000008200000000, -0.0000002400000000, 0.0003646200000000 ] - [ 0.0000002300000000, -0.0000002500000000, 0.0003645400000000 ] - [ 0.0000014000000000, 0.0000004400000000, 0.0003645400000000 ] - [ 0.0000014000000000, -0.0000009200000000, 0.0003646000000000 ] - [ -0.0000001500000000, -0.0000002900000000, -0.0005520500000000 ] - [ -0.0000001300000000, 0.0000004000000000, -0.0005485900000000 ] - [ -0.0000007300000000, 0.0000000600000000, -0.0005503400000000 ] - [ 0.0000005400000000, 0.0000000700000000, -0.0005503200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000034700000000, -0.0001580000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001551800000000 ] - [ -0.0000030100000000, 0.0000017400000000, -0.0001580000000000 ] - [ 0.0000030100000000, 0.0000017400000000, -0.0001580000000000 ] - [ 0.0000000000000000, 0.0090018800000000, 0.0085208000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024928900000000 ] - [ 0.0077958600000000, -0.0045009400000000, 0.0085208000000000 ] - [ -0.0077958600000000, -0.0045009400000000, 0.0085208000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001436100000000 ] - [ 0.0000000000000000, 0.0000001700000000, 0.0001434300000000 ] - [ -0.0000001500000000, -0.0000000800000000, 0.0001434300000000 ] - [ 0.0000001500000000, -0.0000000800000000, 0.0001434300000000 ] - [ 0.0000000000000000, 0.0000057700000000, -0.0001583600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001580600000000 ] - [ 0.0000050000000000, -0.0000028900000000, -0.0001583600000000 ] - [ -0.0000050000000000, -0.0000028900000000, -0.0001583600000000 ] - [ 0.0000025800000000, -0.0000014900000000, -0.0004493500000000 ] - [ -0.0000025800000000, -0.0000014900000000, -0.0004493500000000 ] - [ 0.0000000000000000, 0.0000029800000000, -0.0004493500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004986100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001548800000000 ] - [ 0.0000000000000000, -0.0000003100000000, 0.0001554600000000 ] - [ 0.0000002700000000, 0.0000001500000000, 0.0001554600000000 ] - [ -0.0000002700000000, 0.0000001500000000, 0.0001554600000000 ] - [ -0.0000362700000000, 0.0000209400000000, -0.0003217400000000 ] - [ 0.0000362700000000, 0.0000209400000000, -0.0003217400000000 ] - [ 0.0000000000000000, -0.0000418800000000, -0.0003217400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006694500000000 ] - [ 0.0000000000000000, -0.0000003300000000, 0.0002589700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002591300000000 ] - [ -0.0000002900000000, 0.0000001600000000, 0.0002589700000000 ] - [ 0.0000002900000000, 0.0000001600000000, 0.0002589700000000 ] - [ 0.0000000000000000, -0.0000364500000000, -0.0003384600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003974300000000 ] - [ -0.0000315700000000, 0.0000182200000000, -0.0003384600000000 ] - [ 0.0000315700000000, 0.0000182200000000, -0.0003384600000000 ] - [ -0.0000025000000000, 0.0000014400000000, -0.0003683700000000 ] - [ 0.0000025000000000, 0.0000014400000000, -0.0003683700000000 ] - [ 0.0000000000000000, -0.0000028800000000, -0.0003683700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003790800000000 ] - [ 0.0000001300000000, -0.0000000700000000, -0.0005114900000000 ] - [ -0.0000001300000000, -0.0000000700000000, -0.0005114900000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0005114900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005122000000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0003863600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003853900000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0003863600000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0003863600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0361820400000000 ] - [ 0.0000000000000000, 0.0001865500000000, -0.0010994400000000 ] - [ -0.0001615600000000, -0.0000932700000000, -0.0010994400000000 ] - [ 0.0001615600000000, -0.0000932700000000, -0.0010994400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006387700000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0006307600000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0006307600000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0006307600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003253700000000 ] - [ 0.0000000000000000, -0.0001967900000000, 0.0004683200000000 ] - [ 0.0001704200000000, 0.0000983900000000, 0.0004683200000000 ] - [ -0.0001704200000000, 0.0000983900000000, 0.0004683200000000 ] - [ -0.0000002100000000, 0.0000001200000000, -0.0005262700000000 ] - [ 0.0000002100000000, 0.0000001200000000, -0.0005262700000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0005262700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005270600000000 ] - [ 0.0000003100000000, -0.0000001800000000, -0.0002589100000000 ] - [ -0.0000003100000000, -0.0000001800000000, -0.0002589100000000 ] - [ 0.0000000000000000, 0.0000003600000000, -0.0002589100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002595800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005800300000000 ] - [ 0.0000000000000000, -0.0000355400000000, 0.0007199900000000 ] - [ 0.0000307700000000, 0.0000177700000000, 0.0007199900000000 ] - [ -0.0000307700000000, 0.0000177700000000, 0.0007199900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005349500000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0005269900000000 ] - [ 0.0000002000000000, 0.0000001200000000, 0.0005269900000000 ] - [ -0.0000002000000000, 0.0000001200000000, 0.0005269900000000 ] - [ -0.0034774600000000, 0.0020077100000000, 0.0033624300000000 ] - [ 0.0034774600000000, 0.0020077100000000, 0.0033624300000000 ] - [ 0.0000000000000000, -0.0040154300000000, 0.0033624300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013438000000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0005088400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005082300000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0005088400000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0005088400000000 ] - [ 0.0000000000000000, -0.0007376900000000, 0.0003600500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003893700000000 ] - [ -0.0006388600000000, 0.0003688400000000, 0.0003600500000000 ] - [ 0.0006388600000000, 0.0003688400000000, 0.0003600500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004467400000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0004462000000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0004462000000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0004462000000000 ] - [ -0.0000010100000000, 0.0000005800000000, -0.0004726200000000 ] - [ 0.0000010100000000, 0.0000005800000000, -0.0004726200000000 ] - [ 0.0000000000000000, -0.0000011700000000, -0.0004726200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004748600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000035600000000, 0.0001565500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001536900000000 ] - [ 0.0000030800000000, -0.0000017800000000, 0.0001565500000000 ] - [ -0.0000030800000000, -0.0000017800000000, 0.0001565500000000 ] - [ 0.0000000000000000, -0.0092795600000000, -0.0094484300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033353300000000 ] - [ -0.0080363300000000, 0.0046397800000000, -0.0094484300000000 ] - [ 0.0080363300000000, 0.0046397800000000, -0.0094484300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004581800000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0004581200000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0004581200000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0004581200000000 ] - [ 0.0000000000000000, -0.0000056100000000, 0.0001569800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001566300000000 ] - [ -0.0000048600000000, 0.0000028100000000, 0.0001569800000000 ] - [ 0.0000048600000000, 0.0000028100000000, 0.0001569800000000 ] - [ -0.0000023900000000, 0.0000013800000000, -0.0001553800000000 ] - [ 0.0000023900000000, 0.0000013800000000, -0.0001553800000000 ] - [ 0.0000000000000000, -0.0000027600000000, -0.0001553800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001055700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004696500000000 ] - [ 0.0000000000000000, 0.0000002200000000, 0.0004691800000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0004691800000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0004691800000000 ] - [ 0.0000346400000000, -0.0000200000000000, -0.0003019300000000 ] - [ -0.0000346400000000, -0.0000200000000000, -0.0003019300000000 ] - [ 0.0000000000000000, 0.0000400000000000, -0.0003019300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000367600000000 ] - [ 0.0000000000000000, 0.0000003000000000, 0.0005735400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005732800000000 ] - [ 0.0000002600000000, -0.0000001500000000, 0.0005735400000000 ] - [ -0.0000002600000000, -0.0000001500000000, 0.0005735400000000 ] - [ 0.0000000000000000, 0.0000367600000000, -0.0005211500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004615700000000 ] - [ 0.0000318300000000, -0.0000183800000000, -0.0005211500000000 ] - [ -0.0000318300000000, -0.0000183800000000, -0.0005211500000000 ] - [ 0.0000024200000000, -0.0000014000000000, -0.0005267400000000 ] - [ -0.0000024200000000, -0.0000014000000000, -0.0005267400000000 ] - [ 0.0000000000000000, 0.0000028000000000, -0.0005267400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005163600000000 ] - [ -0.0000001500000000, 0.0000000800000000, -0.0006702400000000 ] - [ 0.0000001500000000, 0.0000000800000000, -0.0006702400000000 ] - [ 0.0000000000000000, -0.0000001700000000, -0.0006702400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006694300000000 ] - [ 0.0000000000000000, 0.0000001100000000, 0.0002263600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002271400000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0002263600000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0002263600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0378295400000000 ] - [ 0.0000000000000000, -0.0001787700000000, 0.0023017000000000 ] - [ 0.0001548200000000, 0.0000893800000000, 0.0023017000000000 ] - [ -0.0001548200000000, 0.0000893800000000, 0.0023017000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004663700000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0004745800000000 ] - [ -0.0000002000000000, -0.0000001200000000, 0.0004745800000000 ] - [ 0.0000002000000000, -0.0000001200000000, 0.0004745800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003471500000000 ] - [ 0.0000000000000000, 0.0001916200000000, 0.0002081500000000 ] - [ -0.0001659500000000, -0.0000958100000000, 0.0002081500000000 ] - [ 0.0001659500000000, -0.0000958100000000, 0.0002081500000000 ] - [ 0.0000002200000000, -0.0000001300000000, -0.0006836800000000 ] - [ -0.0000002200000000, -0.0000001300000000, -0.0006836800000000 ] - [ 0.0000000000000000, 0.0000002600000000, -0.0006836800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006829300000000 ] - [ -0.0000003000000000, 0.0000001700000000, -0.0004148300000000 ] - [ 0.0000003000000000, 0.0000001700000000, -0.0004148300000000 ] - [ 0.0000000000000000, -0.0000003500000000, -0.0004148300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004143200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006038200000000 ] - [ 0.0000000000000000, 0.0000354400000000, 0.0004628700000000 ] - [ -0.0000307000000000, -0.0000177200000000, 0.0004628700000000 ] - [ 0.0000307000000000, -0.0000177200000000, 0.0004628700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003617500000000 ] - [ 0.0000000000000000, 0.0000002100000000, 0.0003694400000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0003694400000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0003694400000000 ] - [ 0.0035291100000000, -0.0020375300000000, -0.0041586800000000 ] - [ -0.0035291100000000, -0.0020375300000000, -0.0041586800000000 ] - [ 0.0000000000000000, 0.0040750600000000, -0.0041586800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006110100000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0003518100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003525200000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0003518100000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0003518100000000 ] - [ 0.0000000000000000, 0.0007145500000000, -0.0009496400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002265900000000 ] - [ 0.0006188200000000, -0.0003572800000000, -0.0009496400000000 ] - [ -0.0006188200000000, -0.0003572800000000, -0.0009496400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002874900000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0002880600000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0002880600000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0002880600000000 ] - [ 0.0000010100000000, -0.0000005800000000, -0.0006312600000000 ] - [ -0.0000010100000000, -0.0000005800000000, -0.0006312600000000 ] - [ 0.0000000000000000, 0.0000011700000000, -0.0006312600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006290200000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002117800000000, 0.0000151800000000, 0.0000091600000000 ] - [ -0.0009382800000000, 0.0000064500000000, 0.0000051600000000 ] - [ 0.0056206700000000, -0.0030999900000000, 0.0059364900000000 ] - [ 0.0058833000000000, 0.0032985100000000, -0.0062114600000000 ] - [ -0.0000001600000000, 0.0000004400000000, -0.0004173900000000 ] - [ -0.0000006100000000, 0.0000000400000000, -0.0004175500000000 ] - [ 0.0000011500000000, -0.0000006400000000, -0.0004179600000000 ] - [ 0.0000011400000000, 0.0000008700000000, -0.0004167500000000 ] - [ 0.0000064000000000, -0.0000002400000000, 0.0003032900000000 ] - [ 0.0000070700000000, 0.0000000300000000, 0.0003030200000000 ] - [ -0.0000208100000000, -0.0000159200000000, 0.0002544100000000 ] - [ -0.0000204400000000, 0.0000160500000000, 0.0003522400000000 ] - [ -0.0000001300000000, 0.0000000000000000, -0.0000002000000000 ] - [ -0.0000004300000000, -0.0000000100000000, -0.0000002100000000 ] - [ 0.0000000800000000, -0.0000001200000000, -0.0000005000000000 ] - [ 0.0000000700000000, 0.0000001200000000, 0.0000000900000000 ] - [ 0.0000050100000000, -0.0000298700000000, -0.0002901400000000 ] - [ 0.0000034400000000, 0.0000311200000000, -0.0003161700000000 ] - [ -0.0000485900000000, -0.0000000400000000, -0.0003039900000000 ] - [ -0.0001484700000000, -0.0000027400000000, -0.0003032600000000 ] - [ 0.0000003000000000, -0.0000000100000000, 0.0003144300000000 ] - [ -0.0000002700000000, -0.0000000300000000, 0.0003144400000000 ] - [ -0.0000005800000000, -0.0000002100000000, 0.0003144000000000 ] - [ -0.0000006000000000, 0.0000001700000000, 0.0003144700000000 ] - [ -0.0000001900000000, 0.0000000900000000, -0.0003149900000000 ] - [ -0.0000002100000000, -0.0000000700000000, -0.0003146700000000 ] - [ -0.0000000700000000, 0.0000000300000000, -0.0003148300000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0003148200000000 ] - [ 0.0000010800000000, 0.0000000000000000, 0.0004172200000000 ] - [ -0.0000010700000000, -0.0000000100000000, 0.0004172200000000 ] - [ -0.0000001800000000, 0.0000007200000000, 0.0004165500000000 ] - [ -0.0000002000000000, -0.0000007400000000, 0.0004178900000000 ] - [ -0.0000151400000000, 0.0000036800000000, -0.0004320900000000 ] - [ -0.0000218200000000, 0.0000000400000000, -0.0004286000000000 ] - [ 0.0004668400000000, -0.0002770500000000, -0.0009078200000000 ] - [ 0.0004730600000000, 0.0002831300000000, 0.0000635600000000 ] - [ 0.0000001900000000, 0.0000005300000000, -0.0004460400000000 ] - [ 0.0000001900000000, 0.0000001400000000, -0.0004458600000000 ] - [ 0.0000005200000000, 0.0000003400000000, -0.0004459400000000 ] - [ -0.0000003500000000, 0.0000003300000000, -0.0004459400000000 ] - [ 0.0000087700000000, -0.0000301200000000, -0.0005575700000000 ] - [ 0.0000085600000000, 0.0000300100000000, -0.0006219100000000 ] - [ -0.0000434100000000, -0.0000001800000000, -0.0005897300000000 ] - [ 0.0000283500000000, -0.0000002400000000, -0.0005897900000000 ] - [ -0.0000002500000000, 0.0000000700000000, 0.0003024300000000 ] - [ -0.0000004100000000, 0.0000000600000000, 0.0003024200000000 ] - [ -0.0000001300000000, -0.0000000100000000, 0.0003024200000000 ] - [ -0.0000001400000000, 0.0000001300000000, 0.0003024200000000 ] - [ 0.0000026700000000, -0.0000001500000000, 0.0006027400000000 ] - [ -0.0000001200000000, -0.0000001700000000, 0.0006027300000000 ] - [ 0.0000002700000000, 0.0000000500000000, 0.0006029000000000 ] - [ 0.0000002500000000, -0.0000003900000000, 0.0006025400000000 ] - [ -0.0269749100000000, -0.0002014300000000, 0.0008156000000000 ] - [ 0.0107780600000000, -0.0000056300000000, 0.0005530100000000 ] - [ 0.0019850900000000, -0.0050673400000000, 0.0003801600000000 ] - [ 0.0019950000000000, 0.0050793700000000, 0.0007167900000000 ] - [ 0.0000000800000000, 0.0000000600000000, 0.0003337700000000 ] - [ -0.0000002900000000, 0.0000000500000000, 0.0003337700000000 ] - [ -0.0000003000000000, 0.0000000500000000, 0.0003337500000000 ] - [ -0.0000003000000000, 0.0000000600000000, 0.0003337900000000 ] - [ -0.0000001200000000, -0.0000001800000000, -0.0006035400000000 ] - [ -0.0000001200000000, 0.0000005000000000, -0.0006014300000000 ] - [ -0.0000007100000000, 0.0000001600000000, -0.0006024700000000 ] - [ 0.0000005900000000, 0.0000001600000000, -0.0006024700000000 ] - [ 0.0000005400000000, 0.0000000900000000, -0.0003333200000000 ] - [ 0.0000005600000000, -0.0000001900000000, -0.0003336800000000 ] - [ 0.0000007900000000, -0.0000000600000000, -0.0003335000000000 ] - [ -0.0000000500000000, -0.0000000600000000, -0.0003335000000000 ] - [ 0.0000276500000000, -0.0000001700000000, 0.0005897400000000 ] - [ -0.0000057900000000, -0.0000005400000000, 0.0005905600000000 ] - [ -0.0000474500000000, -0.0000230900000000, 0.0005587200000000 ] - [ -0.0000463900000000, 0.0000244000000000, 0.0006212600000000 ] - [ 0.0000007200000000, -0.0000003400000000, 0.0004461800000000 ] - [ 0.0000001500000000, -0.0000003500000000, 0.0004461800000000 ] - [ 0.0000013100000000, 0.0000003300000000, 0.0004461500000000 ] - [ 0.0000013100000000, -0.0000010100000000, 0.0004462100000000 ] - [ 0.0000007300000000, -0.0000007600000000, -0.0003638000000000 ] - [ 0.0000007500000000, 0.0000012600000000, -0.0003647700000000 ] - [ -0.0000010100000000, 0.0000002400000000, -0.0003643600000000 ] - [ -0.0000031600000000, 0.0000002200000000, -0.0003642900000000 ] - [ -0.0000095700000000, -0.0000000200000000, 0.0004282000000000 ] - [ 0.0001243800000000, -0.0000002000000000, 0.0004289200000000 ] - [ -0.0000177200000000, 0.0000046600000000, 0.0004165800000000 ] - [ -0.0000176700000000, -0.0000047200000000, 0.0004405000000000 ] - [ 0.0000003600000000, -0.0000000600000000, -0.0003021800000000 ] - [ 0.0000006100000000, -0.0000000600000000, -0.0003021700000000 ] - [ 0.0000004100000000, -0.0000001000000000, -0.0003024300000000 ] - [ 0.0000004000000000, -0.0000000400000000, -0.0003019300000000 ] - [ 0.0000031000000000, -0.0000002400000000, 0.0003645400000000 ] - [ -0.0000003500000000, -0.0000002400000000, 0.0003645400000000 ] - [ 0.0000001700000000, 0.0000000700000000, 0.0003635000000000 ] - [ 0.0000001800000000, -0.0000005500000000, 0.0003655800000000 ] - [ 0.0017865200000000, -0.0022459300000000, -0.0040334500000000 ] - [ 0.0017896700000000, 0.0022235200000000, 0.0029072600000000 ] - [ -0.0020824900000000, -0.0000065800000000, -0.0005427200000000 ] - [ -0.0007588800000000, -0.0000047300000000, -0.0005477700000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0090226800000000, 0.0089423500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028915200000000 ] - [ 0.0078138700000000, -0.0045113400000000, 0.0089423500000000 ] - [ -0.0078138700000000, -0.0045113400000000, 0.0089423500000000 ] - [ 0.0000000000000000, 0.0000058100000000, -0.0005750000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005747000000000 ] - [ 0.0000050300000000, -0.0000029000000000, -0.0005750000000000 ] - [ -0.0000050300000000, -0.0000029000000000, -0.0005750000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002667400000000 ] - [ 0.0000000000000000, 0.0001830900000000, 0.0000990600000000 ] - [ -0.0001585600000000, -0.0000915500000000, 0.0000990600000000 ] - [ 0.0001585600000000, -0.0000915500000000, 0.0000990600000000 ] - [ 0.0000000000000000, -0.0000003400000000, -0.0001586000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001583500000000 ] - [ -0.0000002900000000, 0.0000001700000000, -0.0001586000000000 ] - [ 0.0000002900000000, 0.0000001700000000, -0.0001586000000000 ] - [ -0.0000368800000000, 0.0000212900000000, -0.0003118500000000 ] - [ 0.0000368800000000, 0.0000212900000000, -0.0003118500000000 ] - [ 0.0000000000000000, -0.0000425900000000, -0.0003118500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006613400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001568500000000 ] - [ 0.0000000000000000, 0.0000002000000000, 0.0001566600000000 ] - [ -0.0000001700000000, -0.0000001000000000, 0.0001566600000000 ] - [ 0.0000001700000000, -0.0000001000000000, 0.0001566600000000 ] - [ -0.0000002400000000, 0.0000001400000000, -0.0004726200000000 ] - [ 0.0000002400000000, 0.0000001400000000, -0.0004726200000000 ] - [ 0.0000000000000000, -0.0000002800000000, -0.0004726200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004720800000000 ] - [ 0.0000000000000000, -0.0000046800000000, 0.0002584700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002626700000000 ] - [ -0.0000040500000000, 0.0000023400000000, 0.0002584700000000 ] - [ 0.0000040500000000, 0.0000023400000000, 0.0002584700000000 ] - [ 0.0000000000000000, -0.0007361900000000, 0.0002373500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005104700000000 ] - [ -0.0006375600000000, 0.0003681000000000, 0.0002373500000000 ] - [ 0.0006375600000000, 0.0003681000000000, 0.0002373500000000 ] - [ -0.0000002300000000, 0.0000001300000000, -0.0003672800000000 ] - [ 0.0000002300000000, 0.0000001300000000, -0.0003672800000000 ] - [ 0.0000000000000000, -0.0000002600000000, -0.0003672800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003680400000000 ] - [ 0.0000643400000000, -0.0000371500000000, -0.0004970800000000 ] - [ -0.0000643400000000, -0.0000371500000000, -0.0004970800000000 ] - [ 0.0000000000000000, 0.0000743000000000, -0.0004970800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005562300000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0003808400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003802600000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0003808400000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0003808400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006885000000000 ] - [ 0.0000000000000000, -0.0000002800000000, 0.0006805800000000 ] - [ 0.0000002500000000, 0.0000001400000000, 0.0006805800000000 ] - [ -0.0000002500000000, 0.0000001400000000, 0.0006805800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0361219000000000 ] - [ 0.0000000000000000, 0.0001981200000000, -0.0011779500000000 ] - [ -0.0001715800000000, -0.0000990600000000, -0.0011779500000000 ] - [ 0.0001715800000000, -0.0000990600000000, -0.0011779500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004131700000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0004132200000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0004132200000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0004132200000000 ] - [ -0.0000016500000000, 0.0000009500000000, -0.0005225500000000 ] - [ 0.0000016500000000, 0.0000009500000000, -0.0005225500000000 ] - [ 0.0000000000000000, -0.0000019000000000, -0.0005225500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005247700000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0002539600000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0002539600000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0002539600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002547300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005762500000000 ] - [ 0.0000000000000000, -0.0001974900000000, 0.0007189300000000 ] - [ 0.0001710300000000, 0.0000987400000000, 0.0007189300000000 ] - [ -0.0001710300000000, 0.0000987400000000, 0.0007189300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005252900000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0005247400000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0005247400000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0005247400000000 ] - [ -0.0000025400000000, 0.0000014700000000, -0.0002835200000000 ] - [ 0.0000025400000000, 0.0000014700000000, -0.0002835200000000 ] - [ 0.0000000000000000, -0.0000029400000000, -0.0002835200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002942300000000 ] - [ 0.0000000000000000, -0.0000012200000000, 0.0004199800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008059600000000 ] - [ -0.0000010600000000, 0.0000006100000000, 0.0004199800000000 ] - [ 0.0000010600000000, 0.0000006100000000, 0.0004199800000000 ] - [ 0.0000000000000000, -0.0000003500000000, -0.0002236600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002242300000000 ] - [ -0.0000003000000000, 0.0000001700000000, -0.0002236600000000 ] - [ 0.0000003000000000, 0.0000001700000000, -0.0002236600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004512000000000 ] - [ 0.0000000000000000, 0.0000002700000000, 0.0004405800000000 ] - [ -0.0000002400000000, -0.0000001400000000, 0.0004405800000000 ] - [ 0.0000002400000000, -0.0000001400000000, 0.0004405800000000 ] - [ -0.0034449100000000, 0.0019889200000000, 0.0031848800000000 ] - [ 0.0034449100000000, 0.0019889200000000, 0.0031848800000000 ] - [ 0.0000000000000000, -0.0039778400000000, 0.0031848800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015380900000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0093005000000000, -0.0090349500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028988300000000 ] - [ -0.0080544700000000, 0.0046502500000000, -0.0090349500000000 ] - [ 0.0080544700000000, 0.0046502500000000, -0.0090349500000000 ] - [ 0.0000000000000000, -0.0000056500000000, -0.0002610700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002614000000000 ] - [ -0.0000049000000000, 0.0000028300000000, -0.0002610700000000 ] - [ 0.0000049000000000, 0.0000028300000000, -0.0002610700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003356900000000 ] - [ 0.0000000000000000, -0.0001842200000000, 0.0005044300000000 ] - [ 0.0001595400000000, 0.0000921100000000, 0.0005044300000000 ] - [ -0.0001595400000000, 0.0000921100000000, 0.0005044300000000 ] - [ 0.0000000000000000, 0.0000003200000000, 0.0001569600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001567100000000 ] - [ 0.0000002800000000, -0.0000001600000000, 0.0001569600000000 ] - [ -0.0000002800000000, -0.0000001600000000, 0.0001569600000000 ] - [ 0.0000352000000000, -0.0000203200000000, -0.0002909300000000 ] - [ -0.0000352000000000, -0.0000203200000000, -0.0002909300000000 ] - [ 0.0000000000000000, 0.0000406500000000, -0.0002909300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000495400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004691700000000 ] - [ 0.0000000000000000, -0.0000001700000000, 0.0004692100000000 ] - [ 0.0000001500000000, 0.0000000800000000, 0.0004692100000000 ] - [ -0.0000001500000000, 0.0000000800000000, 0.0004692100000000 ] - [ 0.0000002300000000, -0.0000001300000000, -0.0001563600000000 ] - [ -0.0000002300000000, -0.0000001300000000, -0.0001563600000000 ] - [ 0.0000000000000000, 0.0000002600000000, -0.0001563600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001569700000000 ] - [ 0.0000000000000000, 0.0000047000000000, 0.0005744300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005701800000000 ] - [ 0.0000040700000000, -0.0000023500000000, 0.0005744300000000 ] - [ -0.0000040700000000, -0.0000023500000000, 0.0005744300000000 ] - [ 0.0000000000000000, 0.0007130300000000, -0.0010718600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003503300000000 ] - [ 0.0006175000000000, -0.0003565200000000, -0.0010718600000000 ] - [ -0.0006175000000000, -0.0003565200000000, -0.0010718600000000 ] - [ 0.0000002000000000, -0.0000001100000000, -0.0005237300000000 ] - [ -0.0000002000000000, -0.0000001100000000, -0.0005237300000000 ] - [ 0.0000000000000000, 0.0000002300000000, -0.0005237300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005230700000000 ] - [ -0.0000647400000000, 0.0000373800000000, -0.0006817900000000 ] - [ 0.0000647400000000, 0.0000373800000000, -0.0006817900000000 ] - [ 0.0000000000000000, -0.0000747600000000, -0.0006817900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006220800000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0002257600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002263100000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0002257600000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0002257600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005183500000000 ] - [ 0.0000000000000000, 0.0000002700000000, 0.0005261100000000 ] - [ -0.0000002300000000, -0.0000001300000000, 0.0005261100000000 ] - [ 0.0000002300000000, -0.0000001300000000, 0.0005261100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0376577500000000 ] - [ 0.0000000000000000, -0.0001904700000000, 0.0022693700000000 ] - [ 0.0001649500000000, 0.0000952400000000, 0.0022693700000000 ] - [ -0.0001649500000000, 0.0000952400000000, 0.0022693700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002557400000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0002557700000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0002557700000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0002557700000000 ] - [ 0.0000016700000000, -0.0000009600000000, -0.0006824500000000 ] - [ -0.0000016700000000, -0.0000009600000000, -0.0006824500000000 ] - [ 0.0000000000000000, 0.0000019300000000, -0.0006824500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006802100000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0004136700000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0004136700000000 ] - [ 0.0000000000000000, -0.0000001800000000, -0.0004136700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004129200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006015800000000 ] - [ 0.0000000000000000, 0.0001923000000000, 0.0004626700000000 ] - [ -0.0001665400000000, -0.0000961500000000, 0.0004626700000000 ] - [ 0.0001665400000000, -0.0000961500000000, 0.0004626700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003671900000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0003676500000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0003676500000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0003676500000000 ] - [ 0.0000025100000000, -0.0000014500000000, -0.0004452100000000 ] - [ -0.0000025100000000, -0.0000014500000000, -0.0004452100000000 ] - [ 0.0000000000000000, 0.0000029000000000, -0.0004452100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004347000000000 ] - [ 0.0000000000000000, 0.0000013900000000, 0.0004385200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000511800000000 ] - [ 0.0000012100000000, -0.0000007000000000, 0.0004385200000000 ] - [ -0.0000012100000000, -0.0000007000000000, 0.0004385200000000 ] - [ 0.0000000000000000, 0.0000003500000000, -0.0003815700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003810200000000 ] - [ 0.0000003000000000, -0.0000001700000000, -0.0003815700000000 ] - [ -0.0000003000000000, -0.0000001700000000, -0.0003815700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002786300000000 ] - [ 0.0000000000000000, -0.0000002900000000, 0.0002893900000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0002893900000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0002893900000000 ] - [ 0.0034962700000000, -0.0020185700000000, -0.0043483800000000 ] - [ -0.0034962700000000, -0.0020185700000000, -0.0043483800000000 ] - [ 0.0000000000000000, 0.0040371400000000, -0.0043483800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004386000000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000003500000000, 0.0000000100000000, -0.0000001800000000 ] - [ 0.0000005800000000, 0.0000000000000000, -0.0000001800000000 ] - [ 0.0000001100000000, 0.0000001500000000, -0.0000000500000000 ] - [ 0.0000000800000000, -0.0000001500000000, -0.0000003100000000 ] - [ -0.0001745800000000, 0.0000000400000000, -0.0004175600000000 ] - [ 0.0002050900000000, 0.0000000600000000, -0.0004176000000000 ] - [ -0.0000037600000000, -0.0000986800000000, -0.0004879900000000 ] - [ -0.0000037800000000, 0.0000985600000000, -0.0003471100000000 ] - [ 0.0000003700000000, -0.0000000700000000, 0.0003032300000000 ] - [ 0.0000001100000000, -0.0000000700000000, 0.0003032300000000 ] - [ 0.0000002500000000, 0.0000000300000000, 0.0003032100000000 ] - [ 0.0000002500000000, -0.0000001300000000, 0.0003032700000000 ] - [ -0.0000489100000000, 0.0000000700000000, -0.0000006000000000 ] - [ -0.0001456100000000, 0.0000027800000000, 0.0000001700000000 ] - [ 0.0000034800000000, -0.0000312600000000, -0.0000132300000000 ] - [ 0.0000050700000000, 0.0000301600000000, 0.0000136400000000 ] - [ -0.0000001600000000, 0.0000013500000000, -0.0003036300000000 ] - [ -0.0000001200000000, -0.0000011900000000, -0.0003035700000000 ] - [ 0.0000020600000000, 0.0000000400000000, -0.0003036000000000 ] - [ -0.0000021000000000, 0.0000000600000000, -0.0003036200000000 ] - [ 0.0000015100000000, 0.0000000000000000, 0.0003144300000000 ] - [ -0.0000014400000000, -0.0000000100000000, 0.0003144400000000 ] - [ 0.0000003800000000, 0.0000010200000000, 0.0003138500000000 ] - [ 0.0000003900000000, -0.0000010700000000, 0.0003150000000000 ] - [ 0.0058770600000000, -0.0032937700000000, -0.0065074900000000 ] - [ 0.0056146200000000, 0.0030955000000000, 0.0056035500000000 ] - [ 0.0002136300000000, -0.0000150000000000, -0.0003055100000000 ] - [ -0.0009372900000000, -0.0000064300000000, -0.0003094300000000 ] - [ 0.0000000700000000, 0.0000000100000000, 0.0004172100000000 ] - [ 0.0000000900000000, -0.0000000100000000, 0.0004172100000000 ] - [ -0.0000000800000000, 0.0000000900000000, 0.0004173600000000 ] - [ -0.0000001100000000, -0.0000001000000000, 0.0004170700000000 ] - [ -0.0000000700000000, -0.0000000700000000, -0.0004282400000000 ] - [ 0.0000011800000000, -0.0000000600000000, -0.0004282500000000 ] - [ 0.0000005000000000, -0.0000003900000000, -0.0004265300000000 ] - [ 0.0000005100000000, 0.0000002700000000, -0.0004299400000000 ] - [ 0.0004661900000000, -0.0002790900000000, 0.0000425100000000 ] - [ 0.0004600000000000, 0.0002736100000000, -0.0009222400000000 ] - [ -0.0000155300000000, -0.0000033700000000, -0.0004497800000000 ] - [ -0.0000214800000000, 0.0000002500000000, -0.0004462700000000 ] - [ 0.0000005100000000, 0.0000000100000000, -0.0005898100000000 ] - [ 0.0000005200000000, -0.0000002800000000, -0.0005896700000000 ] - [ 0.0000007600000000, -0.0000001500000000, -0.0005897500000000 ] - [ -0.0000000400000000, -0.0000001500000000, -0.0005897400000000 ] - [ -0.0000004600000000, 0.0000000700000000, 0.0003024300000000 ] - [ -0.0000006800000000, 0.0000000800000000, 0.0003024100000000 ] - [ -0.0000008300000000, 0.0000002600000000, 0.0003013700000000 ] - [ -0.0000008200000000, -0.0000001600000000, 0.0003034800000000 ] - [ 0.0000285800000000, -0.0000001000000000, 0.0006027100000000 ] - [ -0.0000055500000000, 0.0000000300000000, 0.0006030600000000 ] - [ -0.0000459500000000, -0.0000233200000000, 0.0007709900000000 ] - [ -0.0000456800000000, 0.0000231700000000, 0.0004346100000000 ] - [ 0.0000006100000000, -0.0000000600000000, 0.0005494900000000 ] - [ 0.0000002900000000, -0.0000000600000000, 0.0005494900000000 ] - [ 0.0000002000000000, -0.0000001000000000, 0.0005495900000000 ] - [ 0.0000002000000000, -0.0000000100000000, 0.0005494000000000 ] - [ -0.0269329300000000, 0.0002007300000000, 0.0006003100000000 ] - [ 0.0107467700000000, 0.0000051300000000, 0.0003371500000000 ] - [ 0.0019954800000000, -0.0050608300000000, 0.0004905600000000 ] - [ 0.0019857400000000, 0.0050491100000000, 0.0001750300000000 ] - [ -0.0000001300000000, 0.0000001400000000, -0.0006022300000000 ] - [ -0.0000001400000000, 0.0000001800000000, -0.0006027400000000 ] - [ -0.0000001700000000, 0.0000001600000000, -0.0006024800000000 ] - [ 0.0000000700000000, 0.0000001600000000, -0.0006024800000000 ] - [ 0.0000010600000000, -0.0000010100000000, -0.0003322900000000 ] - [ 0.0000010800000000, 0.0000009200000000, -0.0003347600000000 ] - [ -0.0000006000000000, -0.0000000600000000, -0.0003334900000000 ] - [ -0.0000009200000000, -0.0000000400000000, -0.0003335100000000 ] - [ 0.0000022700000000, 0.0000001400000000, 0.0005899900000000 ] - [ -0.0000006400000000, 0.0000001400000000, 0.0005900100000000 ] - [ -0.0000002600000000, 0.0000003600000000, 0.0005897500000000 ] - [ -0.0000002600000000, -0.0000000800000000, 0.0005902600000000 ] - [ 0.0000284300000000, -0.0000000600000000, 0.0004459300000000 ] - [ -0.0000047400000000, 0.0000003100000000, 0.0004467200000000 ] - [ -0.0000449300000000, -0.0000243700000000, 0.0004774800000000 ] - [ -0.0000459800000000, 0.0000226400000000, 0.0004148400000000 ] - [ 0.0000084200000000, -0.0000303400000000, -0.0002995600000000 ] - [ 0.0000083400000000, 0.0000309200000000, -0.0004291600000000 ] - [ -0.0000446700000000, 0.0000002500000000, -0.0003642200000000 ] - [ 0.0000280500000000, 0.0000001800000000, -0.0003643100000000 ] - [ -0.0000011200000000, 0.0000000500000000, 0.0004284900000000 ] - [ -0.0000006500000000, 0.0000000600000000, 0.0004284800000000 ] - [ -0.0000004700000000, -0.0000003100000000, 0.0004284100000000 ] - [ -0.0000004600000000, 0.0000004500000000, 0.0004285900000000 ] - [ -0.0020341700000000, 0.0000066300000000, -0.0002956800000000 ] - [ -0.0007412500000000, 0.0000046400000000, -0.0003006800000000 ] - [ 0.0018102900000000, -0.0022076500000000, 0.0031667400000000 ] - [ 0.0018071500000000, 0.0022298100000000, -0.0037987700000000 ] - [ 0.0000005700000000, -0.0000002300000000, 0.0003645300000000 ] - [ 0.0000001900000000, -0.0000002400000000, 0.0003645500000000 ] - [ 0.0000001900000000, -0.0000002400000000, 0.0003645600000000 ] - [ 0.0000001900000000, -0.0000002400000000, 0.0003645300000000 ] - [ 0.0000000600000000, 0.0000001100000000, -0.0005490800000000 ] - [ 0.0000000900000000, 0.0000000100000000, -0.0005494400000000 ] - [ 0.0000001600000000, 0.0000000500000000, -0.0005492600000000 ] - [ -0.0000006400000000, 0.0000000600000000, -0.0005492700000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000001500000000, -0.0001573600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001566300000000 ] - [ 0.0000001300000000, -0.0000000800000000, -0.0001573600000000 ] - [ -0.0000001300000000, -0.0000000800000000, -0.0001573600000000 ] - [ 0.0000000000000000, -0.0000029400000000, -0.0005648200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006141700000000 ] - [ -0.0000025400000000, 0.0000014700000000, -0.0005648200000000 ] - [ 0.0000025400000000, 0.0000014700000000, -0.0005648200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001428300000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0001436500000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0001436500000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0001436500000000 ] - [ 0.0000000000000000, 0.0000420700000000, -0.0000095300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003580900000000 ] - [ 0.0000364400000000, -0.0000210400000000, -0.0000095300000000 ] - [ -0.0000364400000000, -0.0000210400000000, -0.0000095300000000 ] - [ 0.0000030700000000, -0.0000017700000000, -0.0004600600000000 ] - [ -0.0000030700000000, -0.0000017700000000, -0.0004600600000000 ] - [ 0.0000000000000000, 0.0000035500000000, -0.0004600600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004572400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001614900000000 ] - [ 0.0000000000000000, 0.0000128800000000, 0.0001533800000000 ] - [ -0.0000111600000000, -0.0000064400000000, 0.0001533800000000 ] - [ 0.0000111600000000, -0.0000064400000000, 0.0001533800000000 ] - [ -0.0077944900000000, 0.0045001500000000, 0.0086247000000000 ] - [ 0.0077944900000000, 0.0045001500000000, 0.0086247000000000 ] - [ 0.0000000000000000, -0.0090003100000000, 0.0086247000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025970500000000 ] - [ 0.0000000000000000, 0.0000002000000000, 0.0002587400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002593000000000 ] - [ 0.0000001700000000, -0.0000001000000000, 0.0002587400000000 ] - [ -0.0000001700000000, -0.0000001000000000, 0.0002587400000000 ] - [ 0.0000000000000000, 0.0000011800000000, -0.0003509700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003530700000000 ] - [ 0.0000010200000000, -0.0000005900000000, -0.0003509700000000 ] - [ -0.0000010200000000, -0.0000005900000000, -0.0003509700000000 ] - [ 0.0006347300000000, -0.0003664600000000, 0.0002155400000000 ] - [ -0.0006347300000000, -0.0003664600000000, 0.0002155400000000 ] - [ 0.0000000000000000, 0.0007329200000000, 0.0002155400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005313600000000 ] - [ -0.0000002500000000, 0.0000001400000000, -0.0005113600000000 ] - [ 0.0000002500000000, 0.0000001400000000, -0.0005113600000000 ] - [ 0.0000000000000000, -0.0000002800000000, -0.0005113600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005119600000000 ] - [ 0.0000000000000000, 0.0000043500000000, 0.0003879200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003816600000000 ] - [ 0.0000037700000000, -0.0000021700000000, 0.0003879200000000 ] - [ -0.0000037700000000, -0.0000021700000000, 0.0003879200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005946100000000 ] - [ 0.0000000000000000, 0.0000356400000000, 0.0007350000000000 ] - [ -0.0000308600000000, -0.0000178200000000, 0.0007350000000000 ] - [ 0.0000308600000000, -0.0000178200000000, 0.0007350000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006319700000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0006322600000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0006322600000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0006322600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0364383200000000 ] - [ 0.0000000000000000, -0.0001861100000000, -0.0013682500000000 ] - [ 0.0001611800000000, 0.0000930600000000, -0.0013682500000000 ] - [ -0.0001611800000000, 0.0000930600000000, -0.0013682500000000 ] - [ 0.0000003100000000, -0.0000001800000000, -0.0005260800000000 ] - [ -0.0000003100000000, -0.0000001800000000, -0.0005260800000000 ] - [ 0.0000000000000000, 0.0000003600000000, -0.0005260800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005268900000000 ] - [ 0.0000011300000000, -0.0000006500000000, -0.0002650300000000 ] - [ -0.0000011300000000, -0.0000006500000000, -0.0002650300000000 ] - [ 0.0000000000000000, 0.0000013000000000, -0.0002650300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002371100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006777900000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0006695900000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0006695900000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0006695900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004359500000000 ] - [ 0.0000000000000000, 0.0001923800000000, 0.0005769800000000 ] - [ -0.0001666100000000, -0.0000961900000000, 0.0005769800000000 ] - [ 0.0001666100000000, -0.0000961900000000, 0.0005769800000000 ] - [ 0.0000316100000000, -0.0000182500000000, -0.0002756800000000 ] - [ -0.0000316100000000, -0.0000182500000000, -0.0002756800000000 ] - [ 0.0000000000000000, 0.0000365000000000, -0.0002756800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003347600000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0005087000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005082600000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0005087000000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0005087000000000 ] - [ 0.0000000000000000, 0.0040157200000000, 0.0034225900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012836300000000 ] - [ 0.0034777200000000, -0.0020078600000000, 0.0034225900000000 ] - [ -0.0034777200000000, -0.0020078600000000, 0.0034225900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004460400000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0004462100000000 ] - [ -0.0000000600000000, -0.0000000400000000, 0.0004462100000000 ] - [ 0.0000000600000000, -0.0000000400000000, 0.0004462100000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0004728600000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0004728600000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0004728600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004735400000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000000800000000, 0.0001559300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001551700000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0001559300000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0001559300000000 ] - [ 0.0000000000000000, 0.0000028100000000, -0.0002707300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002208900000000 ] - [ 0.0000024300000000, -0.0000014000000000, -0.0002707300000000 ] - [ -0.0000024300000000, -0.0000014000000000, -0.0002707300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004586400000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0004577300000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0004577300000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0004577300000000 ] - [ 0.0000000000000000, -0.0000402000000000, 0.0000118500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003514500000000 ] - [ -0.0000348100000000, 0.0000201000000000, 0.0000118500000000 ] - [ 0.0000348100000000, 0.0000201000000000, 0.0000118500000000 ] - [ -0.0000030400000000, 0.0000017500000000, -0.0001443200000000 ] - [ 0.0000030400000000, 0.0000017500000000, -0.0001443200000000 ] - [ 0.0000000000000000, -0.0000035100000000, -0.0001443200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001471800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004633100000000 ] - [ 0.0000000000000000, -0.0000126900000000, 0.0004711000000000 ] - [ 0.0000109900000000, 0.0000063400000000, 0.0004711000000000 ] - [ -0.0000109900000000, 0.0000063400000000, 0.0004711000000000 ] - [ 0.0080349900000000, -0.0046390000000000, -0.0093440200000000 ] - [ -0.0080349900000000, -0.0046390000000000, -0.0093440200000000 ] - [ 0.0000000000000000, 0.0092780100000000, -0.0093440200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032312500000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0005737100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005730500000000 ] - [ -0.0000002000000000, 0.0000001100000000, 0.0005737100000000 ] - [ 0.0000002000000000, 0.0000001100000000, 0.0005737100000000 ] - [ 0.0000000000000000, -0.0000011800000000, -0.0005076800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005053400000000 ] - [ -0.0000010200000000, 0.0000005900000000, -0.0005076800000000 ] - [ 0.0000010200000000, 0.0000005900000000, -0.0005076800000000 ] - [ -0.0006147700000000, 0.0003549400000000, -0.0010884900000000 ] - [ 0.0006147700000000, 0.0003549400000000, -0.0010884900000000 ] - [ 0.0000000000000000, -0.0007098800000000, -0.0010884900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003677800000000 ] - [ 0.0000002400000000, -0.0000001400000000, -0.0006693400000000 ] - [ -0.0000002400000000, -0.0000001400000000, -0.0006693400000000 ] - [ 0.0000000000000000, 0.0000002800000000, -0.0006693400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006686700000000 ] - [ 0.0000000000000000, -0.0000042200000000, 0.0002240400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002299700000000 ] - [ -0.0000036600000000, 0.0000021100000000, 0.0002240400000000 ] - [ 0.0000036600000000, 0.0000021100000000, 0.0002240400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006166400000000 ] - [ 0.0000000000000000, -0.0000355600000000, 0.0004753900000000 ] - [ 0.0000307900000000, 0.0000177800000000, 0.0004753900000000 ] - [ -0.0000307900000000, 0.0000177800000000, 0.0004753900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004722900000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0004720300000000 ] - [ 0.0000000600000000, 0.0000000400000000, 0.0004720300000000 ] - [ -0.0000000600000000, 0.0000000400000000, 0.0004720300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0375471000000000 ] - [ 0.0000000000000000, 0.0001783400000000, 0.0020331700000000 ] - [ -0.0001544400000000, -0.0000891700000000, 0.0020331700000000 ] - [ 0.0001544400000000, -0.0000891700000000, 0.0020331700000000 ] - [ -0.0000002900000000, 0.0000001700000000, -0.0006828300000000 ] - [ 0.0000002900000000, 0.0000001700000000, -0.0006828300000000 ] - [ 0.0000000000000000, -0.0000003300000000, -0.0006828300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006820900000000 ] - [ -0.0000010600000000, 0.0000006100000000, -0.0004079600000000 ] - [ 0.0000010600000000, 0.0000006100000000, -0.0004079600000000 ] - [ 0.0000000000000000, -0.0000012300000000, -0.0004079600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004354100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005044500000000 ] - [ 0.0000000000000000, -0.0000002500000000, 0.0005125600000000 ] - [ 0.0000002200000000, 0.0000001300000000, 0.0005125600000000 ] - [ -0.0000002200000000, 0.0000001300000000, 0.0005125600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004575400000000 ] - [ 0.0000000000000000, -0.0001873000000000, 0.0003202900000000 ] - [ 0.0001622000000000, 0.0000936500000000, 0.0003202900000000 ] - [ -0.0001622000000000, 0.0000936500000000, 0.0003202900000000 ] - [ -0.0000318400000000, 0.0000183900000000, -0.0004565800000000 ] - [ 0.0000318400000000, 0.0000183900000000, -0.0004565800000000 ] - [ 0.0000000000000000, -0.0000367700000000, -0.0004565800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003969900000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0003511500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003516900000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0003511500000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0003511500000000 ] - [ 0.0000000000000000, -0.0040752900000000, -0.0040964400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006731200000000 ] - [ -0.0035293100000000, 0.0020376500000000, -0.0040964400000000 ] - [ 0.0035293100000000, 0.0020376500000000, -0.0040964400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002872500000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0002871400000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0002871400000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0002871400000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0006299600000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0006299600000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0006299600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006293000000000 ]- atom: 77 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000011000000000, 0.0000013200000000, 0.0000008300000000 ] - [ 0.0000010000000000, -0.0000015400000000, -0.0000006000000000 ] - [ 0.0000008400000000, -0.0000000100000000, 0.0000003300000000 ] - [ -0.0000014300000000, -0.0000004600000000, 0.0000001200000000 ] - [ 0.0057116600000000, 0.0031410200000000, -0.0064398300000000 ] - [ 0.0059717100000000, -0.0033394100000000, 0.0058807400000000 ] - [ -0.0009382000000000, -0.0000061400000000, -0.0004223700000000 ] - [ 0.0002305400000000, -0.0000132000000000, -0.0004255500000000 ] - [ -0.0000001500000000, 0.0000000400000000, 0.0003035000000000 ] - [ -0.0000001500000000, -0.0000002000000000, 0.0003039500000000 ] - [ 0.0000000600000000, -0.0000000500000000, 0.0003037400000000 ] - [ 0.0000000200000000, -0.0000000400000000, 0.0003037400000000 ] - [ -0.0000001900000000, -0.0000007200000000, 0.0000009000000000 ] - [ -0.0000001900000000, 0.0000007200000000, -0.0000003100000000 ] - [ -0.0000011200000000, 0.0000000000000000, 0.0000003000000000 ] - [ 0.0000010600000000, 0.0000000100000000, 0.0000002900000000 ] - [ -0.0000286600000000, 0.0000000700000000, -0.0003039200000000 ] - [ -0.0000832500000000, 0.0000007700000000, -0.0003041200000000 ] - [ 0.0000176100000000, 0.0000577600000000, -0.0003143700000000 ] - [ 0.0000190400000000, -0.0000595100000000, -0.0002924800000000 ] - [ 0.0000000900000000, 0.0000001600000000, 0.0003148100000000 ] - [ 0.0000001000000000, -0.0000001900000000, 0.0003150500000000 ] - [ 0.0000004000000000, -0.0000000200000000, 0.0003149300000000 ] - [ 0.0000005700000000, -0.0000000100000000, 0.0003149300000000 ] - [ 0.0000066200000000, 0.0000001700000000, -0.0003143800000000 ] - [ 0.0000058000000000, -0.0000000800000000, -0.0003141500000000 ] - [ -0.0000213900000000, -0.0000158900000000, -0.0003638900000000 ] - [ -0.0000217600000000, 0.0000157100000000, -0.0002649000000000 ] - [ 0.0000000700000000, 0.0000001200000000, 0.0004180300000000 ] - [ 0.0000000500000000, -0.0000001200000000, 0.0004173900000000 ] - [ -0.0000005000000000, 0.0000000000000000, 0.0004177100000000 ] - [ -0.0000001500000000, 0.0000000000000000, 0.0004177100000000 ] - [ -0.0000154100000000, -0.0000053000000000, -0.0004290300000000 ] - [ -0.0000151100000000, 0.0000050800000000, -0.0004276800000000 ] - [ 0.0001275700000000, -0.0000001100000000, -0.0004293000000000 ] - [ -0.0000062800000000, -0.0000000400000000, -0.0004288000000000 ] - [ 0.0000026600000000, 0.0000003400000000, -0.0004462600000000 ] - [ -0.0000007800000000, 0.0000003400000000, -0.0004462500000000 ] - [ -0.0000002600000000, 0.0000006500000000, -0.0004472900000000 ] - [ -0.0000002500000000, 0.0000000400000000, -0.0004452200000000 ] - [ 0.0000004400000000, -0.0000001300000000, -0.0005900400000000 ] - [ 0.0000001000000000, -0.0000001400000000, -0.0005900500000000 ] - [ 0.0000000700000000, -0.0000001600000000, -0.0005901400000000 ] - [ 0.0000000700000000, -0.0000001300000000, -0.0005899900000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0003023000000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0003019200000000 ] - [ -0.0000006900000000, 0.0000000600000000, 0.0003021000000000 ] - [ 0.0000001300000000, 0.0000000600000000, 0.0003021100000000 ] - [ 0.0018102100000000, -0.0022071000000000, -0.0028871200000000 ] - [ 0.0018054600000000, 0.0022295900000000, 0.0041189800000000 ] - [ -0.0020343800000000, 0.0000056400000000, 0.0005966100000000 ] - [ -0.0007415100000000, 0.0000048400000000, 0.0006009300000000 ] - [ 0.0000012300000000, -0.0000010900000000, 0.0005467600000000 ] - [ 0.0000012100000000, 0.0000009700000000, 0.0005515600000000 ] - [ -0.0000005600000000, -0.0000000500000000, 0.0005492100000000 ] - [ -0.0000026600000000, -0.0000000600000000, 0.0005492000000000 ] - [ 0.0000081500000000, -0.0000305400000000, 0.0003653500000000 ] - [ 0.0000083300000000, 0.0000305000000000, 0.0003016000000000 ] - [ -0.0000446200000000, 0.0000000800000000, 0.0003334100000000 ] - [ 0.0000280400000000, 0.0000001400000000, 0.0003335000000000 ] - [ 0.0000002500000000, 0.0000001700000000, -0.0006027900000000 ] - [ -0.0000003200000000, 0.0000001700000000, -0.0006028000000000 ] - [ 0.0000008400000000, 0.0000008300000000, -0.0006027600000000 ] - [ 0.0000008300000000, -0.0000005000000000, -0.0006028200000000 ] - [ 0.0000004100000000, -0.0000000500000000, -0.0003338200000000 ] - [ 0.0000001200000000, -0.0000000500000000, -0.0003338100000000 ] - [ 0.0000000300000000, -0.0000001100000000, -0.0003339000000000 ] - [ 0.0000000300000000, -0.0000000100000000, -0.0003337300000000 ] - [ 0.0004636200000000, -0.0002747400000000, 0.0012092800000000 ] - [ 0.0004688500000000, 0.0002818000000000, -0.0000436500000000 ] - [ -0.0000157200000000, 0.0000004600000000, 0.0005902400000000 ] - [ -0.0000219500000000, 0.0000006500000000, 0.0005904800000000 ] - [ 0.0000002600000000, -0.0000006600000000, 0.0004448000000000 ] - [ 0.0000002600000000, -0.0000000200000000, 0.0004469400000000 ] - [ -0.0000003000000000, -0.0000003300000000, 0.0004458600000000 ] - [ 0.0000009200000000, -0.0000003300000000, 0.0004458700000000 ] - [ -0.0273840000000000, 0.0001857700000000, -0.0006251900000000 ] - [ 0.0106532700000000, 0.0000054400000000, -0.0003678900000000 ] - [ 0.0019736800000000, -0.0050196800000000, -0.0004862000000000 ] - [ 0.0019638700000000, 0.0050075100000000, -0.0002417400000000 ] - [ -0.0000003100000000, 0.0000000400000000, 0.0004284900000000 ] - [ -0.0000003000000000, 0.0000000800000000, 0.0004278500000000 ] - [ -0.0000000400000000, 0.0000000700000000, 0.0004281800000000 ] - [ -0.0000002600000000, 0.0000000800000000, 0.0004281800000000 ] - [ -0.0000155800000000, -0.0000053100000000, -0.0002904000000000 ] - [ -0.0000155400000000, 0.0000053800000000, -0.0003146800000000 ] - [ 0.0001281600000000, 0.0000001400000000, -0.0003029100000000 ] - [ -0.0000063000000000, 0.0000000100000000, -0.0003022100000000 ] - [ 0.0000005300000000, -0.0000000700000000, 0.0003641100000000 ] - [ 0.0000005200000000, -0.0000004000000000, 0.0003643400000000 ] - [ 0.0000008100000000, -0.0000002300000000, 0.0003642200000000 ] - [ -0.0000000400000000, -0.0000002300000000, 0.0003642200000000 ] - [ 0.0000024500000000, 0.0000000600000000, -0.0005495800000000 ] - [ -0.0000008200000000, 0.0000000600000000, -0.0005495800000000 ] - [ -0.0000003000000000, 0.0000003600000000, -0.0005497900000000 ] - [ -0.0000003000000000, -0.0000002400000000, -0.0005493300000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000086700000000, -0.0000050100000000, -0.0001525400000000 ] - [ 0.0000086700000000, -0.0000050100000000, -0.0001525400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001577300000000 ] - [ 0.0000000000000000, 0.0000100100000000, -0.0001525400000000 ] - [ -0.0080467200000000, -0.0046457800000000, 0.0086263900000000 ] - [ 0.0080467200000000, -0.0046457800000000, 0.0086263900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025107600000000 ] - [ 0.0000000000000000, 0.0092915500000000, 0.0086263900000000 ] - [ -0.0000002400000000, 0.0000001400000000, 0.0001466500000000 ] - [ 0.0000002400000000, 0.0000001400000000, 0.0001466500000000 ] - [ 0.0000000000000000, -0.0000002800000000, 0.0001466500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001470500000000 ] - [ 0.0000040600000000, 0.0000023500000000, -0.0001564900000000 ] - [ -0.0000040600000000, 0.0000023500000000, -0.0001564900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001523500000000 ] - [ 0.0000000000000000, -0.0000046900000000, -0.0001564900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004645500000000 ] - [ 0.0000000000000000, -0.0002899000000000, -0.0003476700000000 ] - [ 0.0002510600000000, 0.0001449500000000, -0.0003476700000000 ] - [ -0.0002510600000000, 0.0001449500000000, -0.0003476700000000 ] - [ -0.0000001600000000, 0.0000000900000000, 0.0001583000000000 ] - [ 0.0000001600000000, 0.0000000900000000, 0.0001583000000000 ] - [ 0.0000000000000000, -0.0000001900000000, 0.0001583000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001589400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003451700000000 ] - [ 0.0000000000000000, 0.0001846200000000, -0.0005142700000000 ] - [ -0.0001598900000000, -0.0000923100000000, -0.0005142700000000 ] - [ 0.0001598900000000, -0.0000923100000000, -0.0005142700000000 ] - [ 0.0000002800000000, 0.0000001600000000, 0.0002622800000000 ] - [ -0.0000002800000000, 0.0000001600000000, 0.0002622800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002624500000000 ] - [ 0.0000000000000000, -0.0000003200000000, 0.0002622800000000 ] - [ -0.0000119000000000, -0.0000068700000000, -0.0004392400000000 ] - [ 0.0000119000000000, -0.0000068700000000, -0.0004392400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000566500000000 ] - [ 0.0000000000000000, 0.0000137400000000, -0.0004392400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003640000000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0003746800000000 ] - [ -0.0000001800000000, -0.0000001100000000, -0.0003746800000000 ] - [ 0.0000001800000000, -0.0000001100000000, -0.0003746800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005126700000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0005127400000000 ] - [ 0.0000001100000000, 0.0000000600000000, -0.0005127400000000 ] - [ -0.0000001100000000, 0.0000000600000000, -0.0005127400000000 ] - [ 0.0000001600000000, 0.0000000900000000, 0.0003836700000000 ] - [ -0.0000001600000000, 0.0000000900000000, 0.0003836700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003829300000000 ] - [ 0.0000000000000000, -0.0000001800000000, 0.0003836700000000 ] - [ -0.0035077600000000, 0.0020252100000000, 0.0043982800000000 ] - [ 0.0035077600000000, 0.0020252100000000, 0.0043982800000000 ] - [ 0.0000000000000000, -0.0040504100000000, 0.0043982800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003719300000000 ] - [ 0.0000003800000000, -0.0000002200000000, 0.0006324000000000 ] - [ -0.0000003800000000, -0.0000002200000000, 0.0006324000000000 ] - [ 0.0000000000000000, 0.0000004400000000, 0.0006324000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006221000000000 ] - [ 0.0000648600000000, -0.0000374500000000, 0.0004291100000000 ] - [ -0.0000648600000000, -0.0000374500000000, 0.0004291100000000 ] - [ 0.0000000000000000, 0.0000748900000000, 0.0004291100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003694800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005267600000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0005273800000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0005273800000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0005273800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002605300000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0002600700000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0002600700000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0002600700000000 ] - [ 0.0004758800000000, -0.0002747500000000, 0.0012343100000000 ] - [ -0.0004758800000000, -0.0002747500000000, 0.0012343100000000 ] - [ 0.0000000000000000, 0.0005495000000000, 0.0012343100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005127900000000 ] - [ -0.0000017000000000, 0.0000009800000000, 0.0005270900000000 ] - [ 0.0000017000000000, 0.0000009800000000, 0.0005270900000000 ] - [ 0.0000000000000000, -0.0000019700000000, 0.0005270900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005248000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0374289700000000 ] - [ 0.0000000000000000, 0.0001376300000000, -0.0021367600000000 ] - [ -0.0001191900000000, -0.0000688200000000, -0.0021367600000000 ] - [ 0.0001191900000000, -0.0000688200000000, -0.0021367600000000 ] - [ 0.0000003400000000, 0.0000002000000000, 0.0005064100000000 ] - [ -0.0000003400000000, 0.0000002000000000, 0.0005064100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005060400000000 ] - [ 0.0000000000000000, -0.0000004000000000, 0.0005064100000000 ] - [ 0.0000007500000000, 0.0000004300000000, -0.0003178400000000 ] - [ -0.0000007500000000, 0.0000004300000000, -0.0003178400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000714100000000 ] - [ 0.0000000000000000, -0.0000008700000000, -0.0003178400000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0004435900000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0004435900000000 ] - [ 0.0000000000000000, -0.0000002700000000, 0.0004435900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004429300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004665900000000 ] - [ 0.0000000000000000, 0.0000010700000000, -0.0004767400000000 ] - [ -0.0000009300000000, -0.0000005400000000, -0.0004767400000000 ] - [ 0.0000009300000000, -0.0000005400000000, -0.0004767400000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000089100000000, 0.0000051400000000, 0.0001540000000000 ] - [ -0.0000089100000000, 0.0000051400000000, 0.0001540000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001593000000000 ] - [ 0.0000000000000000, -0.0000102800000000, 0.0001540000000000 ] - [ 0.0078061200000000, 0.0045068600000000, -0.0093674900000000 ] - [ -0.0078061200000000, 0.0045068600000000, -0.0093674900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033370600000000 ] - [ 0.0000000000000000, -0.0090137300000000, -0.0093674900000000 ] - [ 0.0000003700000000, -0.0000002100000000, 0.0004577700000000 ] - [ -0.0000003700000000, -0.0000002100000000, 0.0004577700000000 ] - [ 0.0000000000000000, 0.0000004300000000, 0.0004577700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004573500000000 ] - [ -0.0000039900000000, -0.0000023100000000, 0.0001581100000000 ] - [ 0.0000039900000000, -0.0000023100000000, 0.0001581100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001539200000000 ] - [ 0.0000000000000000, 0.0000046100000000, 0.0001581100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001387400000000 ] - [ 0.0000000000000000, 0.0002974400000000, -0.0002569100000000 ] - [ -0.0002575900000000, -0.0001487200000000, -0.0002569100000000 ] - [ 0.0002575900000000, -0.0001487200000000, -0.0002569100000000 ] - [ 0.0000002000000000, -0.0000001100000000, 0.0004692100000000 ] - [ -0.0000002000000000, -0.0000001100000000, 0.0004692100000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0004692100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004685900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002782800000000 ] - [ 0.0000000000000000, -0.0001835200000000, -0.0001103800000000 ] - [ 0.0001589400000000, 0.0000917600000000, -0.0001103800000000 ] - [ -0.0001589400000000, 0.0000917600000000, -0.0001103800000000 ] - [ -0.0000002300000000, -0.0000001300000000, 0.0005730800000000 ] - [ 0.0000002300000000, -0.0000001300000000, 0.0005730800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005730600000000 ] - [ 0.0000000000000000, 0.0000002700000000, 0.0005730800000000 ] - [ 0.0000122900000000, 0.0000070900000000, -0.0004184200000000 ] - [ -0.0000122900000000, 0.0000070900000000, -0.0004184200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008110500000000 ] - [ 0.0000000000000000, -0.0000141900000000, -0.0004184200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005326800000000 ] - [ 0.0000000000000000, -0.0000002300000000, -0.0005221500000000 ] - [ 0.0000002000000000, 0.0000001200000000, -0.0005221500000000 ] - [ -0.0000002000000000, 0.0000001200000000, -0.0005221500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006691100000000 ] - [ 0.0000000000000000, 0.0000001400000000, -0.0006691600000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0006691600000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0006691600000000 ] - [ -0.0000001600000000, -0.0000000900000000, 0.0002268300000000 ] - [ 0.0000001600000000, -0.0000000900000000, 0.0002268300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002275700000000 ] - [ 0.0000000000000000, 0.0000001800000000, 0.0002268300000000 ] - [ 0.0034565500000000, -0.0019956400000000, -0.0031254600000000 ] - [ -0.0034565500000000, -0.0019956400000000, -0.0031254600000000 ] - [ 0.0000000000000000, 0.0039912800000000, -0.0031254600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015804400000000 ] - [ -0.0000003800000000, 0.0000002200000000, 0.0004706100000000 ] - [ 0.0000003800000000, 0.0000002200000000, 0.0004706100000000 ] - [ 0.0000000000000000, -0.0000004400000000, 0.0004706100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004811800000000 ] - [ -0.0000644500000000, 0.0000372100000000, 0.0002438400000000 ] - [ 0.0000644500000000, 0.0000372100000000, 0.0002438400000000 ] - [ 0.0000000000000000, -0.0000744200000000, 0.0002438400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003029300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006832100000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0006827300000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0006827300000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0006827300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004138500000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0004143300000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0004143300000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0004143300000000 ] - [ -0.0004912400000000, 0.0002836200000000, -0.0000740600000000 ] - [ 0.0004912400000000, 0.0002836200000000, -0.0000740600000000 ] - [ 0.0000000000000000, -0.0005672300000000, -0.0000740600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006718000000000 ] - [ 0.0000017400000000, -0.0000010000000000, 0.0003684300000000 ] - [ -0.0000017400000000, -0.0000010000000000, 0.0003684300000000 ] - [ 0.0000000000000000, 0.0000020000000000, 0.0003684300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003706300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0362580000000000 ] - [ 0.0000000000000000, -0.0001446600000000, 0.0014142400000000 ] - [ 0.0001252800000000, 0.0000723300000000, 0.0014142400000000 ] - [ -0.0001252800000000, 0.0000723300000000, 0.0014142400000000 ] - [ -0.0000003600000000, -0.0000002100000000, 0.0003517900000000 ] - [ 0.0000003600000000, -0.0000002100000000, 0.0003517900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003524900000000 ] - [ 0.0000000000000000, 0.0000004200000000, 0.0003517900000000 ] - [ -0.0000006100000000, -0.0000003500000000, -0.0002946300000000 ] - [ 0.0000006100000000, -0.0000003500000000, -0.0002946300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006825000000000 ] - [ 0.0000000000000000, 0.0000007000000000, -0.0002946300000000 ] - [ 0.0000002500000000, -0.0000001400000000, 0.0002881200000000 ] - [ -0.0000002500000000, -0.0000001400000000, 0.0002881200000000 ] - [ 0.0000000000000000, 0.0000002900000000, 0.0002881200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002888200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006380200000000 ] - [ 0.0000000000000000, -0.0000011200000000, -0.0006275000000000 ] - [ 0.0000009700000000, 0.0000005600000000, -0.0006275000000000 ] - [ -0.0000009700000000, 0.0000005600000000, -0.0006275000000000 ]