# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f524bc9-c79f-40ea-993c-b09e24d8eb8e/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 CdBiSe2I / C2/m (12) / materials id 570961](https://mdr.nims.go.jp/datasets/1fe59db9-4917-4c3f-bfe3-6a7aec2c69e4) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.768023695000000, -2.091121740000000, 0.023145985000000 ] # a - [ 6.768023695000000, 2.091121740000000, 0.023145985000000 ] # b - [ -0.265999070000000, 0.000000000000000, 10.026004420000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Bi # 3 coordinates: [ 0.280541040000000, 0.280541040000000, 0.690031760000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.719458960000000, 0.719458960000000, 0.309968240000000 ] mass: 208.980400 - symbol: Se # 5 coordinates: [ 0.357002200000000, 0.357002200000000, 0.440250060000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.642997800000000, 0.642997800000000, 0.559749940000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.919659730000000, 0.919659730000000, 0.742359490000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.080340270000000, 0.080340270000000, 0.257640510000000 ] mass: 78.960000 - symbol: I # 9 coordinates: [ 0.641517520000000, 0.641517520000000, 0.925191810000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.358482480000000, 0.358482480000000, 0.074808190000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.073870107444601, -0.239106117274645, 0.001959841533868 ] # a* - [ 0.073870107444601, 0.239106117274645, 0.001959841533868 ] # b* - [ -0.000341072340932, 0.000000000000000, 0.099731581314674 ] # c*unit_cell: lattice: - [ 13.536047390000000, 0.000000000000000, 0.046291970000000 ] # a - [ 0.000000000000000, 4.182243480000000, 0.000000000000000 ] # b - [ -0.265999070000000, 0.000000000000000, 10.026004420000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Bi # 5 coordinates: [ 0.780541040000000, 0.500000000000000, 0.690031760000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.719458960000000, 0.000000000000000, 0.309968240000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.280541040000000, 0.000000000000000, 0.690031760000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.219458960000000, 0.500000000000000, 0.309968240000000 ] mass: 208.980400 reduced_to: 6 - symbol: Se # 9 coordinates: [ 0.857002200000000, 0.500000000000000, 0.440250060000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.642997800000000, 0.000000000000000, 0.559749940000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.919659730000000, 0.000000000000000, 0.742359490000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.580340270000000, 0.500000000000000, 0.257640510000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.357002200000000, 0.000000000000000, 0.440250060000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.142997800000000, 0.500000000000000, 0.559749940000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.419659730000000, 0.500000000000000, 0.742359490000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 16 coordinates: [ 0.080340270000000, 0.000000000000000, 0.257640510000000 ] mass: 78.960000 reduced_to: 12 - symbol: I # 17 coordinates: [ 0.641517520000000, 0.000000000000000, 0.925191810000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.858482480000000, 0.500000000000000, 0.074808190000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.141517520000000, 0.500000000000000, 0.925191810000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 20 coordinates: [ 0.358482480000000, 0.000000000000000, 0.074808190000000 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 13.536047390000000, 0.000000000000000, 0.046291970000000 ] # a - [ 0.000000000000000, 12.546730440000001, 0.000000000000000 ] # b - [ -0.531998140000000, 0.000000000000000, 20.052008839999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 9 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 23 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 24 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Bi # 25 coordinates: [ 0.780541040000000, 0.166666666666667, 0.345015880000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.780541040000000, 0.500000000000000, 0.345015880000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.780541040000000, 0.833333333333333, 0.345015880000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.780541040000000, 0.166666666666667, 0.845015880000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.780541040000000, 0.500000000000000, 0.845015880000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 30 coordinates: [ 0.780541040000000, 0.833333333333333, 0.845015880000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 31 coordinates: [ 0.719458960000000, 0.000000000000000, 0.154984120000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 32 coordinates: [ 0.719458960000000, 0.333333333333333, 0.154984120000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 33 coordinates: [ 0.719458960000000, 0.666666666666667, 0.154984120000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 34 coordinates: [ 0.719458960000000, 0.000000000000000, 0.654984120000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 35 coordinates: [ 0.719458960000000, 0.333333333333333, 0.654984120000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 36 coordinates: [ 0.719458960000000, 0.666666666666667, 0.654984120000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 37 coordinates: [ 0.280541040000000, 0.000000000000000, 0.345015880000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 38 coordinates: [ 0.280541040000000, 0.333333333333333, 0.345015880000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 39 coordinates: [ 0.280541040000000, 0.666666666666667, 0.345015880000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 40 coordinates: [ 0.280541040000000, 0.000000000000000, 0.845015880000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 41 coordinates: [ 0.280541040000000, 0.333333333333333, 0.845015880000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 42 coordinates: [ 0.280541040000000, 0.666666666666667, 0.845015880000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 43 coordinates: [ 0.219458960000000, 0.166666666666667, 0.154984120000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 44 coordinates: [ 0.219458960000000, 0.500000000000000, 0.154984120000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 45 coordinates: [ 0.219458960000000, 0.833333333333333, 0.154984120000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 46 coordinates: [ 0.219458960000000, 0.166666666666667, 0.654984120000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 47 coordinates: [ 0.219458960000000, 0.500000000000000, 0.654984120000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 48 coordinates: [ 0.219458960000000, 0.833333333333333, 0.654984120000000 ] mass: 208.980400 reduced_to: 31 - symbol: Se # 49 coordinates: [ 0.857002200000000, 0.166666666666667, 0.220125030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.857002200000000, 0.500000000000000, 0.220125030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.857002200000000, 0.833333333333333, 0.220125030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.857002200000000, 0.166666666666667, 0.720125030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.857002200000000, 0.500000000000000, 0.720125030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.857002200000000, 0.833333333333333, 0.720125030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.642997800000000, 0.000000000000000, 0.279874970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.642997800000000, 0.333333333333333, 0.279874970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.642997800000000, 0.666666666666667, 0.279874970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.642997800000000, 0.000000000000000, 0.779874970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.642997800000000, 0.333333333333333, 0.779874970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.642997800000000, 0.666666666666667, 0.779874970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.919659730000000, 0.000000000000000, 0.371179745000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.919659730000000, 0.333333333333333, 0.371179745000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.919659730000000, 0.666666666666667, 0.371179745000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.919659730000000, 0.000000000000000, 0.871179745000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.919659730000000, 0.333333333333333, 0.871179745000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.919659730000000, 0.666666666666667, 0.871179745000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.580340270000000, 0.166666666666667, 0.128820255000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.580340270000000, 0.500000000000000, 0.128820255000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.580340270000000, 0.833333333333333, 0.128820255000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.580340270000000, 0.166666666666667, 0.628820255000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.580340270000000, 0.500000000000000, 0.628820255000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.580340270000000, 0.833333333333333, 0.628820255000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.357002200000000, 0.000000000000000, 0.220125030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.357002200000000, 0.333333333333333, 0.220125030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 75 coordinates: [ 0.357002200000000, 0.666666666666667, 0.220125030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 76 coordinates: [ 0.357002200000000, 0.000000000000000, 0.720125030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 77 coordinates: [ 0.357002200000000, 0.333333333333333, 0.720125030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 78 coordinates: [ 0.357002200000000, 0.666666666666667, 0.720125030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 79 coordinates: [ 0.142997800000000, 0.166666666666667, 0.279874970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 80 coordinates: [ 0.142997800000000, 0.500000000000000, 0.279874970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 81 coordinates: [ 0.142997800000000, 0.833333333333333, 0.279874970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 82 coordinates: [ 0.142997800000000, 0.166666666666667, 0.779874970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 83 coordinates: [ 0.142997800000000, 0.500000000000000, 0.779874970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 84 coordinates: [ 0.142997800000000, 0.833333333333333, 0.779874970000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 85 coordinates: [ 0.419659730000000, 0.166666666666667, 0.371179745000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 86 coordinates: [ 0.419659730000000, 0.500000000000000, 0.371179745000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 87 coordinates: [ 0.419659730000000, 0.833333333333333, 0.371179745000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 88 coordinates: [ 0.419659730000000, 0.166666666666667, 0.871179745000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 89 coordinates: [ 0.419659730000000, 0.500000000000000, 0.871179745000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 90 coordinates: [ 0.419659730000000, 0.833333333333333, 0.871179745000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 91 coordinates: [ 0.080340270000000, 0.000000000000000, 0.128820255000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 92 coordinates: [ 0.080340270000000, 0.333333333333333, 0.128820255000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 93 coordinates: [ 0.080340270000000, 0.666666666666667, 0.128820255000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 94 coordinates: [ 0.080340270000000, 0.000000000000000, 0.628820255000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 95 coordinates: [ 0.080340270000000, 0.333333333333333, 0.628820255000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 96 coordinates: [ 0.080340270000000, 0.666666666666667, 0.628820255000000 ] mass: 78.960000 reduced_to: 67 - symbol: I # 97 coordinates: [ 0.641517520000000, 0.000000000000000, 0.462595905000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.641517520000000, 0.333333333333333, 0.462595905000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.641517520000000, 0.666666666666667, 0.462595905000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.641517520000000, 0.000000000000000, 0.962595905000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.641517520000000, 0.333333333333333, 0.962595905000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.641517520000000, 0.666666666666667, 0.962595905000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.858482480000000, 0.166666666666667, 0.037404095000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 104 coordinates: [ 0.858482480000000, 0.500000000000000, 0.037404095000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 105 coordinates: [ 0.858482480000000, 0.833333333333333, 0.037404095000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 106 coordinates: [ 0.858482480000000, 0.166666666666667, 0.537404095000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 107 coordinates: [ 0.858482480000000, 0.500000000000000, 0.537404095000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 108 coordinates: [ 0.858482480000000, 0.833333333333333, 0.537404095000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 109 coordinates: [ 0.141517520000000, 0.166666666666667, 0.462595905000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 110 coordinates: [ 0.141517520000000, 0.500000000000000, 0.462595905000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 111 coordinates: [ 0.141517520000000, 0.833333333333333, 0.462595905000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 112 coordinates: [ 0.141517520000000, 0.166666666666667, 0.962595905000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 113 coordinates: [ 0.141517520000000, 0.500000000000000, 0.962595905000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 114 coordinates: [ 0.141517520000000, 0.833333333333333, 0.962595905000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 115 coordinates: [ 0.358482480000000, 0.000000000000000, 0.037404095000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 116 coordinates: [ 0.358482480000000, 0.333333333333333, 0.037404095000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 117 coordinates: [ 0.358482480000000, 0.666666666666667, 0.037404095000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 118 coordinates: [ 0.358482480000000, 0.000000000000000, 0.537404095000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 119 coordinates: [ 0.358482480000000, 0.333333333333333, 0.537404095000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 120 coordinates: [ 0.358482480000000, 0.666666666666667, 0.537404095000000 ] mass: 126.904470 reduced_to: 103born_effective_charge:- # 1 (Cd) - [ 4.452646020000000, 0.000000000000000, -0.690381790000000 ] - [ 0.000000000000000, 3.720702730000000, -0.000000000000000 ] - [ -0.500492990000000, -0.000000000000000, 1.792607320000000 ]- # 2 (Cd) - [ 3.190954490000000, 0.000000000000000, 0.978207730000000 ] - [ 0.000000000000000, 3.021922280000000, 0.000000000000000 ] - [ -0.044141450000000, -0.000000000000000, 3.969273730000000 ]- # 3 (Bi) - [ 3.277535500000000, -0.000000000000000, 0.291276100000000 ] - [ -0.000000000000000, 6.829519160000000, 0.000000000000000 ] - [ 0.498252030000000, 0.000000000000000, 3.582039490000000 ]- # 4 (Bi) - [ 3.277535500000000, -0.000000000000000, 0.291276100000000 ] - [ -0.000000000000000, 6.829519160000000, 0.000000000000000 ] - [ 0.498252030000000, 0.000000000000000, 3.582039490000000 ]- # 5 (Se) - [ -2.866510020000000, 0.000000000000000, -0.444527270000000 ] - [ 0.000000000000000, -4.073138350000000, -0.000000000000000 ] - [ -0.242013150000000, -0.000000000000000, -1.971114400000000 ]- # 6 (Se) - [ -2.866510020000000, 0.000000000000000, -0.444527270000000 ] - [ 0.000000000000000, -4.073138350000000, -0.000000000000000 ] - [ -0.242013150000000, -0.000000000000000, -1.971114400000000 ]- # 7 (Se) - [ -2.334168870000000, 0.000000000000000, -0.381612170000000 ] - [ 0.000000000000000, -4.021169110000000, -0.000000000000000 ] - [ -0.588175090000000, -0.000000000000000, -1.994875360000000 ]- # 8 (Se) - [ -2.334168870000000, 0.000000000000000, -0.381612170000000 ] - [ 0.000000000000000, -4.021169110000000, -0.000000000000000 ] - [ -0.588175090000000, -0.000000000000000, -1.994875360000000 ]- # 9 (I) - [ -1.898656860000000, 0.000000000000000, 0.390950380000000 ] - [ 0.000000000000000, -2.106524200000000, 0.000000000000000 ] - [ 0.604253430000000, 0.000000000000000, -2.496990250000000 ]- # 10 (I) - [ -1.898656860000000, 0.000000000000000, 0.390950380000000 ] - [ 0.000000000000000, -2.106524200000000, 0.000000000000000 ] - [ 0.604253430000000, 0.000000000000000, -2.496990250000000 ]dielectric_constant: - [ 11.026135950000000, 0.000000000000000, 0.644458670000000 ] - [ 0.000000000000000, 15.211525549999999, 0.000000000000000 ] - [ 0.644461190000000, 0.000000000000000, 11.702886660000001 ]displacements:- atom: 1 displacement: [ 0.0099999415218280, 0.0000000000000000, 0.0000341988306921 ] forces: - [ -0.0340815900000000, 0.0000000000000000, 0.0238942400000000 ] - [ -0.0031347900000000, -0.0000438300000000, -0.0005196800000000 ] - [ -0.0031347900000000, 0.0000438300000000, -0.0005196800000000 ] - [ -0.0001367200000000, 0.0000000000000000, 0.0000212200000000 ] - [ -0.0001274000000000, -0.0000443300000000, 0.0000157000000000 ] - [ -0.0001274000000000, 0.0000443300000000, 0.0000157000000000 ] - [ -0.0015486200000000, 0.0000000000000000, -0.0018544900000000 ] - [ -0.0005314200000000, 0.0000512400000000, -0.0002584800000000 ] - [ -0.0005314200000000, -0.0000512400000000, -0.0002584800000000 ] - [ -0.0015575000000000, 0.0000000000000000, -0.0018617700000000 ] - [ -0.0005318800000000, -0.0001431800000000, -0.0002561800000000 ] - [ -0.0005318800000000, 0.0001431800000000, -0.0002561800000000 ] - [ 0.0015902400000000, -0.0000458600000000, -0.0003575100000000 ] - [ 0.0015902400000000, 0.0000458600000000, -0.0003575100000000 ] - [ 0.0028085300000000, 0.0000000000000000, -0.0008526400000000 ] - [ 0.0001336000000000, -0.0000443400000000, -0.0000718600000000 ] - [ 0.0001336000000000, 0.0000443400000000, -0.0000718600000000 ] - [ 0.0001208500000000, 0.0000000000000000, -0.0000519300000000 ] - [ 0.0004473200000000, -0.0002363000000000, 0.0003807200000000 ] - [ 0.0004473200000000, 0.0002363000000000, 0.0003807200000000 ] - [ 0.0004781000000000, 0.0000000000000000, 0.0006560500000000 ] - [ 0.0004477900000000, 0.0001460100000000, 0.0003818900000000 ] - [ 0.0004477900000000, -0.0001460100000000, 0.0003818900000000 ] - [ 0.0004778100000000, 0.0000000000000000, 0.0006557500000000 ] - [ 0.0000124900000000, 0.0000000000000000, 0.0075690600000000 ] - [ -0.0011475500000000, 0.0027132900000000, 0.0069192700000000 ] - [ -0.0011475500000000, -0.0027132900000000, 0.0069192700000000 ] - [ -0.0036643300000000, 0.0000000000000000, 0.0049523700000000 ] - [ -0.0036429200000000, 0.0001048400000000, 0.0050061500000000 ] - [ -0.0036429200000000, -0.0001048400000000, 0.0050061500000000 ] - [ 0.0073116100000000, -0.0021989600000000, -0.0083229400000000 ] - [ 0.0073116100000000, 0.0021989600000000, -0.0083229400000000 ] - [ 0.0039071400000000, 0.0000000000000000, -0.0057397300000000 ] - [ 0.0037426400000000, 0.0000268100000000, -0.0051161200000000 ] - [ 0.0037426400000000, -0.0000268100000000, -0.0051161200000000 ] - [ 0.0037114000000000, 0.0000000000000000, -0.0051246900000000 ] - [ -0.0003079300000000, 0.0021948900000000, 0.0020486000000000 ] - [ -0.0003079300000000, -0.0021948900000000, 0.0020486000000000 ] - [ -0.0037010500000000, 0.0000000000000000, 0.0046018000000000 ] - [ -0.0038633900000000, -0.0000273500000000, 0.0052229300000000 ] - [ -0.0038633900000000, 0.0000273500000000, 0.0052229300000000 ] - [ -0.0038939800000000, 0.0000000000000000, 0.0052152300000000 ] - [ 0.0075798100000000, 0.0000000000000000, -0.0027965600000000 ] - [ 0.0064508800000000, -0.0027137500000000, -0.0034214900000000 ] - [ 0.0064508800000000, 0.0027137500000000, -0.0034214900000000 ] - [ 0.0039417800000000, 0.0000000000000000, -0.0053882800000000 ] - [ 0.0039644100000000, -0.0001067300000000, -0.0053341000000000 ] - [ 0.0039644100000000, 0.0001067300000000, -0.0053341000000000 ] - [ 0.0030876300000000, 0.0000000000000000, -0.0070663100000000 ] - [ 0.0023623300000000, -0.0011435500000000, -0.0069590500000000 ] - [ 0.0023623300000000, 0.0011435500000000, -0.0069590500000000 ] - [ 0.0039771900000000, 0.0000000000000000, -0.0068039500000000 ] - [ 0.0039834800000000, -0.0000035600000000, -0.0067757100000000 ] - [ 0.0039834800000000, 0.0000035600000000, -0.0067757100000000 ] - [ -0.0015832600000000, -0.0032071800000000, 0.0085697900000000 ] - [ -0.0015832600000000, 0.0032071800000000, 0.0085697900000000 ] - [ -0.0040161700000000, 0.0000000000000000, 0.0069506800000000 ] - [ -0.0040158200000000, 0.0000088800000000, 0.0068559500000000 ] - [ -0.0040158200000000, -0.0000088800000000, 0.0068559500000000 ] - [ -0.0039794300000000, 0.0000000000000000, 0.0068610100000000 ] - [ -0.0072464600000000, 0.0001738500000000, -0.0018057700000000 ] - [ -0.0072464600000000, -0.0001738500000000, -0.0018057700000000 ] - [ -0.0085915500000000, 0.0000000000000000, -0.0018399000000000 ] - [ -0.0062541600000000, 0.0000217600000000, -0.0014248000000000 ] - [ -0.0062541600000000, -0.0000217600000000, -0.0014248000000000 ] - [ -0.0062676400000000, 0.0000000000000000, -0.0014333400000000 ] - [ 0.0119571900000000, 0.0000000000000000, -0.0113493600000000 ] - [ 0.0066238500000000, -0.0001684900000000, 0.0020003400000000 ] - [ 0.0066238500000000, 0.0001684900000000, 0.0020003400000000 ] - [ 0.0062560000000000, 0.0000000000000000, 0.0013869000000000 ] - [ 0.0062766800000000, 0.0000039200000000, 0.0014812700000000 ] - [ 0.0062766800000000, -0.0000039200000000, 0.0014812700000000 ] - [ 0.0062948600000000, 0.0029918600000000, -0.0052576000000000 ] - [ 0.0062948600000000, -0.0029918600000000, -0.0052576000000000 ] - [ 0.0039972100000000, 0.0000000000000000, -0.0068099300000000 ] - [ 0.0039960300000000, -0.0000163600000000, -0.0069046700000000 ] - [ 0.0039960300000000, 0.0000163600000000, -0.0069046700000000 ] - [ 0.0040326400000000, 0.0000000000000000, -0.0068989400000000 ] - [ -0.0049216700000000, 0.0000000000000000, 0.0066944500000000 ] - [ -0.0056504100000000, 0.0011380100000000, 0.0067998200000000 ] - [ -0.0056504100000000, -0.0011380100000000, 0.0067998200000000 ] - [ -0.0040348500000000, 0.0000000000000000, 0.0069562300000000 ] - [ -0.0040292000000000, -0.0000035300000000, 0.0069853800000000 ] - [ -0.0040292000000000, 0.0000035300000000, 0.0069853800000000 ] - [ -0.0004241700000000, 0.0000000000000000, -0.0141676000000000 ] - [ -0.0057652900000000, 0.0001613800000000, -0.0010602000000000 ] - [ -0.0057652900000000, -0.0001613800000000, -0.0010602000000000 ] - [ -0.0061326300000000, 0.0000000000000000, -0.0016673700000000 ] - [ -0.0061128600000000, -0.0000103600000000, -0.0015744400000000 ] - [ -0.0061128600000000, 0.0000103600000000, -0.0015744400000000 ] - [ 0.0051460600000000, -0.0001774700000000, 0.0012499500000000 ] - [ 0.0051460600000000, 0.0001774700000000, 0.0012499500000000 ] - [ 0.0037964200000000, 0.0000000000000000, 0.0012137600000000 ] - [ 0.0061350800000000, -0.0000283700000000, 0.0016310600000000 ] - [ 0.0061350800000000, 0.0000283700000000, 0.0016310600000000 ] - [ 0.0061208600000000, 0.0000000000000000, 0.0016209200000000 ] - [ 0.0026266400000000, -0.0001723000000000, -0.0068031000000000 ] - [ 0.0026266400000000, 0.0001723000000000, -0.0068031000000000 ] - [ 0.0024318800000000, 0.0000000000000000, -0.0066332400000000 ] - [ 0.0018367600000000, 0.0004637000000000, -0.0058623900000000 ] - [ 0.0018367600000000, -0.0004637000000000, -0.0058623900000000 ] - [ 0.0019992100000000, 0.0000000000000000, -0.0063733300000000 ] - [ -0.0027555700000000, 0.0000000000000000, 0.0069317700000000 ] - [ -0.0025314100000000, -0.0001667000000000, 0.0066211300000000 ] - [ -0.0025314100000000, 0.0001667000000000, 0.0066211300000000 ] - [ -0.0021319800000000, 0.0000000000000000, 0.0064734600000000 ] - [ -0.0020119900000000, 0.0000123500000000, 0.0063936800000000 ] - [ -0.0020119900000000, -0.0000123500000000, 0.0063936800000000 ] - [ 0.0013303000000000, 0.0000000000000000, -0.0060903800000000 ] - [ 0.0015513600000000, 0.0001719500000000, -0.0064026300000000 ] - [ 0.0015513600000000, -0.0001719500000000, -0.0064026300000000 ] - [ 0.0019535900000000, 0.0000000000000000, -0.0065461000000000 ] - [ 0.0020704400000000, -0.0000068300000000, -0.0066289700000000 ] - [ 0.0020704400000000, 0.0000068300000000, -0.0066289700000000 ] - [ -0.0014564700000000, 0.0001778300000000, 0.0062222300000000 ] - [ -0.0014564700000000, -0.0001778300000000, 0.0062222300000000 ] - [ -0.0016531300000000, 0.0000000000000000, 0.0063874800000000 ] - [ -0.0022474400000000, -0.0004624500000000, 0.0071628800000000 ] - [ -0.0022474400000000, 0.0004624500000000, 0.0071628800000000 ] - [ -0.0020855300000000, 0.0000000000000000, 0.0066453600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0202978100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0033538900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0034075400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000861700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000046000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000840900000000, 0.0000000000000000 ] - [ 0.0000062000000000, -0.0001718700000000, 0.0000081300000000 ] - [ -0.0000542100000000, 0.0000969400000000, -0.0002621900000000 ] - [ 0.0000544300000000, 0.0001893000000000, 0.0002600000000000 ] - [ -0.0000062000000000, -0.0001718700000000, -0.0000081300000000 ] - [ 0.0000542100000000, 0.0000969400000000, 0.0002621900000000 ] - [ -0.0000544300000000, 0.0001893000000000, -0.0002600000000000 ] - [ 0.0000000000000000, -0.0003116300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002213100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012574700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000113900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001000600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001031300000000, 0.0000000000000000 ] - [ 0.0000522300000000, -0.0000753800000000, 0.0000455100000000 ] - [ -0.0000524700000000, 0.0000151000000000, -0.0000474400000000 ] - [ 0.0000003900000000, -0.0000263200000000, -0.0000004100000000 ] - [ -0.0000522300000000, -0.0000753800000000, -0.0000455100000000 ] - [ 0.0000524700000000, 0.0000151000000000, 0.0000474400000000 ] - [ -0.0000003900000000, -0.0000263200000000, 0.0000004100000000 ] - [ -0.0038017600000000, -0.0044459700000000, 0.0051730800000000 ] - [ -0.0002151700000000, 0.0042590400000000, 0.0071010900000000 ] - [ -0.0073891400000000, 0.0042469100000000, 0.0032407700000000 ] - [ -0.0038031800000000, -0.0000143600000000, 0.0051704100000000 ] - [ -0.0038231100000000, -0.0000018800000000, 0.0051741100000000 ] - [ -0.0037844600000000, 0.0000002300000000, 0.0051660700000000 ] - [ 0.0019290600000000, -0.0005104300000000, -0.0012544000000000 ] - [ 0.0056776200000000, -0.0005263300000000, -0.0091098900000000 ] - [ 0.0038042800000000, 0.0012379700000000, -0.0051688500000000 ] - [ 0.0037794500000000, -0.0000118300000000, -0.0052601000000000 ] - [ 0.0038264000000000, -0.0000112400000000, -0.0050790300000000 ] - [ 0.0038026000000000, 0.0000215500000000, -0.0051700200000000 ] - [ -0.0019290600000000, -0.0005104300000000, 0.0012544000000000 ] - [ -0.0056776200000000, -0.0005263300000000, 0.0091098900000000 ] - [ -0.0038042800000000, 0.0012379700000000, 0.0051688500000000 ] - [ -0.0037794500000000, -0.0000118300000000, 0.0052601000000000 ] - [ -0.0038264000000000, -0.0000112400000000, 0.0050790300000000 ] - [ -0.0038026000000000, 0.0000215500000000, 0.0051700200000000 ] - [ 0.0038017600000000, -0.0044459700000000, -0.0051730800000000 ] - [ 0.0002151700000000, 0.0042590400000000, -0.0071010900000000 ] - [ 0.0073891400000000, 0.0042469100000000, -0.0032407700000000 ] - [ 0.0038031800000000, -0.0000143600000000, -0.0051704100000000 ] - [ 0.0038231100000000, -0.0000018800000000, -0.0051741100000000 ] - [ 0.0037844600000000, 0.0000002300000000, -0.0051660700000000 ] - [ 0.0040051500000000, 0.0007631200000000, -0.0068794000000000 ] - [ 0.0031511700000000, -0.0010746600000000, -0.0064945800000000 ] - [ 0.0048645100000000, -0.0010705200000000, -0.0072632800000000 ] - [ 0.0040060100000000, -0.0000061500000000, -0.0068801000000000 ] - [ 0.0040072600000000, -0.0000067600000000, -0.0069053800000000 ] - [ 0.0040053300000000, 0.0000003000000000, -0.0068556400000000 ] - [ -0.0062603700000000, 0.0036431200000000, 0.0054247700000000 ] - [ -0.0015194700000000, 0.0038479600000000, 0.0084112100000000 ] - [ -0.0040050600000000, -0.0006507700000000, 0.0068807400000000 ] - [ -0.0040113900000000, 0.0000113300000000, 0.0068911100000000 ] - [ -0.0040001900000000, 0.0000188200000000, 0.0068695400000000 ] - [ -0.0040059300000000, -0.0000274200000000, 0.0068800000000000 ] - [ -0.0062821700000000, 0.0006367300000000, -0.0014296300000000 ] - [ -0.0061084300000000, 0.0006388800000000, -0.0016274300000000 ] - [ -0.0061955000000000, -0.0033558200000000, -0.0015259500000000 ] - [ -0.0062032400000000, 0.0000123900000000, -0.0014998600000000 ] - [ -0.0061860300000000, 0.0000189900000000, -0.0015559300000000 ] - [ -0.0061942700000000, -0.0000226500000000, -0.0015271000000000 ] - [ 0.0061713300000000, -0.0005040200000000, 0.0015760100000000 ] - [ 0.0058255900000000, -0.0004471900000000, 0.0018152200000000 ] - [ 0.0065606600000000, -0.0004382000000000, 0.0012440600000000 ] - [ 0.0061943300000000, 0.0000190500000000, 0.0015269900000000 ] - [ 0.0061957500000000, -0.0000198500000000, 0.0015089100000000 ] - [ 0.0061939300000000, -0.0000134700000000, 0.0015469700000000 ] - [ 0.0062603700000000, 0.0036431200000000, -0.0054247700000000 ] - [ 0.0015194700000000, 0.0038479600000000, -0.0084112100000000 ] - [ 0.0040050600000000, -0.0006507700000000, -0.0068807400000000 ] - [ 0.0040113900000000, 0.0000113300000000, -0.0068911100000000 ] - [ 0.0040001900000000, 0.0000188200000000, -0.0068695400000000 ] - [ 0.0040059300000000, -0.0000274200000000, -0.0068800000000000 ] - [ -0.0040051500000000, 0.0007631200000000, 0.0068794000000000 ] - [ -0.0031511700000000, -0.0010746600000000, 0.0064945800000000 ] - [ -0.0048645100000000, -0.0010705200000000, 0.0072632800000000 ] - [ -0.0040060100000000, -0.0000061500000000, 0.0068801000000000 ] - [ -0.0040072600000000, -0.0000067600000000, 0.0069053800000000 ] - [ -0.0040053300000000, 0.0000003000000000, 0.0068556400000000 ] - [ -0.0061713300000000, -0.0005040200000000, -0.0015760100000000 ] - [ -0.0058255900000000, -0.0004471900000000, -0.0018152200000000 ] - [ -0.0065606600000000, -0.0004382000000000, -0.0012440600000000 ] - [ -0.0061943300000000, 0.0000190500000000, -0.0015269900000000 ] - [ -0.0061957500000000, -0.0000198500000000, -0.0015089100000000 ] - [ -0.0061939300000000, -0.0000134700000000, -0.0015469700000000 ] - [ 0.0062821700000000, 0.0006367300000000, 0.0014296300000000 ] - [ 0.0061084300000000, 0.0006388800000000, 0.0016274300000000 ] - [ 0.0061955000000000, -0.0033558200000000, 0.0015259500000000 ] - [ 0.0062032400000000, 0.0000123900000000, 0.0014998600000000 ] - [ 0.0061860300000000, 0.0000189900000000, 0.0015559300000000 ] - [ 0.0061942700000000, -0.0000226500000000, 0.0015271000000000 ] - [ 0.0019260000000000, 0.0000877600000000, -0.0063827300000000 ] - [ 0.0021580800000000, 0.0000832800000000, -0.0066427000000000 ] - [ 0.0020427300000000, -0.0002126300000000, -0.0065102700000000 ] - [ 0.0020160300000000, 0.0001438200000000, -0.0065221200000000 ] - [ 0.0020690600000000, 0.0001437900000000, -0.0065044300000000 ] - [ 0.0020423400000000, -0.0001469600000000, -0.0065092100000000 ] - [ -0.0020435700000000, 0.0004575000000000, 0.0065113000000000 ] - [ -0.0022412100000000, -0.0001884700000000, 0.0066053000000000 ] - [ -0.0018416200000000, -0.0001932300000000, 0.0064192700000000 ] - [ -0.0020427500000000, 0.0000298100000000, 0.0065096700000000 ] - [ -0.0020614600000000, -0.0000194300000000, 0.0064905500000000 ] - [ -0.0020208700000000, -0.0000247600000000, 0.0065318700000000 ] - [ 0.0020435700000000, 0.0004575000000000, -0.0065113000000000 ] - [ 0.0022412100000000, -0.0001884700000000, -0.0066053000000000 ] - [ 0.0018416200000000, -0.0001932300000000, -0.0064192700000000 ] - [ 0.0020427500000000, 0.0000298100000000, -0.0065096700000000 ] - [ 0.0020614600000000, -0.0000194300000000, -0.0064905500000000 ] - [ 0.0020208700000000, -0.0000247600000000, -0.0065318700000000 ] - [ -0.0019260000000000, 0.0000877600000000, 0.0063827300000000 ] - [ -0.0021580800000000, 0.0000832800000000, 0.0066427000000000 ] - [ -0.0020427300000000, -0.0002126300000000, 0.0065102700000000 ] - [ -0.0020160300000000, 0.0001438200000000, 0.0065221200000000 ] - [ -0.0020690600000000, 0.0001437900000000, 0.0065044300000000 ] - [ -0.0020423400000000, -0.0001469600000000, 0.0065092100000000 ]- atom: 1 displacement: [ -0.0002652158240562, 0.0000000000000000, 0.0099964824096614 ] forces: - [ 0.0249842400000000, 0.0000000000000000, -0.0548355200000000 ] - [ -0.0004339900000000, -0.0000474600000000, -0.0007039700000000 ] - [ -0.0004339900000000, 0.0000474600000000, -0.0007039700000000 ] - [ 0.0000244600000000, 0.0000000000000000, 0.0001477700000000 ] - [ 0.0000187100000000, -0.0000443200000000, 0.0001408400000000 ] - [ 0.0000187100000000, 0.0000443200000000, 0.0001408400000000 ] - [ 0.0016477700000000, 0.0000000000000000, 0.0027271000000000 ] - [ 0.0000848600000000, -0.0003910700000000, 0.0000873000000000 ] - [ 0.0000848600000000, 0.0003910700000000, 0.0000873000000000 ] - [ 0.0016377200000000, 0.0000000000000000, 0.0027254400000000 ] - [ 0.0000828600000000, 0.0003002700000000, 0.0000892100000000 ] - [ 0.0000828600000000, -0.0003002700000000, 0.0000892100000000 ] - [ -0.0003983300000000, -0.0000435800000000, -0.0003587500000000 ] - [ -0.0003983300000000, 0.0000435800000000, -0.0003587500000000 ] - [ -0.0009250900000000, 0.0000000000000000, -0.0004923600000000 ] - [ -0.0000757500000000, -0.0000443600000000, 0.0001202900000000 ] - [ -0.0000757500000000, 0.0000443600000000, 0.0001202900000000 ] - [ -0.0000555300000000, 0.0000000000000000, 0.0000816600000000 ] - [ -0.0001530700000000, 0.0001032500000000, 0.0000709500000000 ] - [ -0.0001530700000000, -0.0001032500000000, 0.0000709500000000 ] - [ -0.0001471500000000, 0.0000000000000000, -0.0000772400000000 ] - [ -0.0001526000000000, -0.0001931700000000, 0.0000710300000000 ] - [ -0.0001526000000000, 0.0001931700000000, 0.0000710300000000 ] - [ -0.0001467600000000, 0.0000000000000000, -0.0000766000000000 ] - [ -0.0018477500000000, 0.0000000000000000, 0.0052252200000000 ] - [ -0.0028439600000000, 0.0009122800000000, 0.0053311200000000 ] - [ -0.0028439600000000, -0.0009122800000000, 0.0053311200000000 ] - [ -0.0039393000000000, 0.0000000000000000, 0.0055266800000000 ] - [ -0.0039750400000000, -0.0001934800000000, 0.0055149300000000 ] - [ -0.0039750400000000, 0.0001934800000000, 0.0055149300000000 ] - [ -0.0000162500000000, 0.0052659300000000, -0.0082606500000000 ] - [ -0.0000162500000000, -0.0052659300000000, -0.0082606500000000 ] - [ 0.0036044100000000, 0.0000000000000000, -0.0055265800000000 ] - [ 0.0039120800000000, -0.0000557200000000, -0.0048870500000000 ] - [ 0.0039120800000000, 0.0000557200000000, -0.0048870500000000 ] - [ 0.0039387500000000, 0.0000000000000000, -0.0050083700000000 ] - [ -0.0076384200000000, -0.0052823900000000, 0.0020772300000000 ] - [ -0.0076384200000000, 0.0052823900000000, 0.0020772300000000 ] - [ -0.0040001100000000, 0.0000000000000000, 0.0048140900000000 ] - [ -0.0036941800000000, 0.0000551800000000, 0.0054513100000000 ] - [ -0.0036941800000000, -0.0000551800000000, 0.0054513100000000 ] - [ -0.0036667500000000, 0.0000000000000000, 0.0053305700000000 ] - [ 0.0057560500000000, 0.0000000000000000, -0.0051120600000000 ] - [ 0.0047698200000000, -0.0009204300000000, -0.0050084100000000 ] - [ 0.0047698200000000, 0.0009204300000000, -0.0050084100000000 ] - [ 0.0036668100000000, 0.0000000000000000, -0.0048143800000000 ] - [ 0.0036329300000000, 0.0001912900000000, -0.0048257100000000 ] - [ 0.0036329300000000, -0.0001912900000000, -0.0048257100000000 ] - [ 0.0043215000000000, 0.0000000000000000, -0.0063475600000000 ] - [ 0.0047372300000000, 0.0008567900000000, -0.0057358100000000 ] - [ 0.0047372300000000, -0.0008567900000000, -0.0057358100000000 ] - [ 0.0040105400000000, 0.0000000000000000, -0.0070486800000000 ] - [ 0.0040183500000000, -0.0000044500000000, -0.0070940300000000 ] - [ 0.0040183500000000, 0.0000044500000000, -0.0070940300000000 ] - [ -0.0035575700000000, -0.0006758100000000, 0.0074793500000000 ] - [ -0.0035575700000000, 0.0006758100000000, 0.0074793500000000 ] - [ -0.0040279700000000, 0.0000000000000000, 0.0070529900000000 ] - [ -0.0039882400000000, -0.0000210800000000, 0.0067758500000000 ] - [ -0.0039882400000000, 0.0000210800000000, 0.0067758500000000 ] - [ -0.0040751300000000, 0.0000000000000000, 0.0067545600000000 ] - [ -0.0063657300000000, 0.0001233500000000, -0.0013242300000000 ] - [ -0.0063657300000000, -0.0001233500000000, -0.0013242300000000 ] - [ -0.0064971100000000, 0.0000000000000000, -0.0010263100000000 ] - [ -0.0061913900000000, -0.0000283600000000, -0.0016708900000000 ] - [ -0.0061913900000000, 0.0000283600000000, -0.0016708900000000 ] - [ -0.0061814900000000, 0.0000000000000000, -0.0016315100000000 ] - [ -0.0043176500000000, 0.0000000000000000, 0.0283644200000000 ] - [ 0.0063215500000000, 0.0002396800000000, 0.0018827300000000 ] - [ 0.0063215500000000, -0.0002396800000000, 0.0018827300000000 ] - [ 0.0061088000000000, 0.0000000000000000, 0.0014727200000000 ] - [ 0.0060977600000000, -0.0000356000000000, 0.0013500100000000 ] - [ 0.0060977600000000, 0.0000356000000000, 0.0013500100000000 ] - [ 0.0044722200000000, 0.0006866400000000, -0.0062717600000000 ] - [ 0.0044722200000000, -0.0006866400000000, -0.0062717600000000 ] - [ 0.0039833100000000, 0.0000000000000000, -0.0067068000000000 ] - [ 0.0040232500000000, 0.0000135000000000, -0.0069848000000000 ] - [ 0.0040232500000000, -0.0000135000000000, -0.0069848000000000 ] - [ 0.0039367500000000, 0.0000000000000000, -0.0070051900000000 ] - [ -0.0036882900000000, 0.0000000000000000, 0.0074144500000000 ] - [ -0.0032681700000000, -0.0008706400000000, 0.0080304700000000 ] - [ -0.0032681700000000, 0.0008706400000000, 0.0080304700000000 ] - [ -0.0040011800000000, 0.0000000000000000, 0.0067117300000000 ] - [ -0.0039941300000000, -0.0000026900000000, 0.0066673900000000 ] - [ -0.0039941300000000, 0.0000026900000000, 0.0066673900000000 ] - [ -0.0173388400000000, 0.0000000000000000, 0.0264668200000000 ] - [ -0.0060687000000000, -0.0002477700000000, -0.0011731500000000 ] - [ -0.0060687000000000, 0.0002477700000000, -0.0011731500000000 ] - [ -0.0062799200000000, 0.0000000000000000, -0.0015814700000000 ] - [ -0.0062918900000000, 0.0000290600000000, -0.0017055000000000 ] - [ -0.0062918900000000, -0.0000290600000000, -0.0017055000000000 ] - [ 0.0060212000000000, -0.0001305200000000, 0.0017324600000000 ] - [ 0.0060212000000000, 0.0001305200000000, 0.0017324600000000 ] - [ 0.0058856500000000, 0.0000000000000000, 0.0020332600000000 ] - [ 0.0061978800000000, 0.0000216900000000, 0.0013852900000000 ] - [ 0.0061978800000000, -0.0000216900000000, 0.0013852900000000 ] - [ 0.0062067700000000, 0.0000000000000000, 0.0014226200000000 ] - [ 0.0017072300000000, 0.0003897700000000, -0.0064968200000000 ] - [ 0.0017072300000000, -0.0003897700000000, -0.0064968200000000 ] - [ 0.0020251600000000, 0.0000000000000000, -0.0065075300000000 ] - [ 0.0024200000000000, -0.0007418100000000, -0.0073361300000000 ] - [ 0.0024200000000000, 0.0007418100000000, -0.0073361300000000 ] - [ 0.0020022600000000, 0.0000000000000000, -0.0065190100000000 ] - [ -0.0017245900000000, 0.0000000000000000, 0.0063938800000000 ] - [ -0.0019737700000000, 0.0000453600000000, 0.0065426100000000 ] - [ -0.0019737700000000, -0.0000453600000000, 0.0065426100000000 ] - [ -0.0019621400000000, 0.0000000000000000, 0.0064336600000000 ] - [ -0.0021093700000000, -0.0000492800000000, 0.0065129900000000 ] - [ -0.0021093700000000, 0.0000492800000000, 0.0065129900000000 ] - [ 0.0023597000000000, 0.0000000000000000, -0.0066253200000000 ] - [ 0.0021099700000000, -0.0000405900000000, -0.0064808600000000 ] - [ 0.0021099700000000, 0.0000405900000000, -0.0064808600000000 ] - [ 0.0021236400000000, 0.0000000000000000, -0.0065862500000000 ] - [ 0.0019733500000000, 0.0000550100000000, -0.0065088600000000 ] - [ 0.0019733500000000, -0.0000550100000000, -0.0065088600000000 ] - [ -0.0023749300000000, -0.0003827900000000, 0.0065300000000000 ] - [ -0.0023749300000000, 0.0003827900000000, 0.0065300000000000 ] - [ -0.0020604700000000, 0.0000000000000000, 0.0065132000000000 ] - [ -0.0016648800000000, 0.0007425100000000, 0.0056916400000000 ] - [ -0.0016648800000000, -0.0007425100000000, 0.0056916400000000 ] - [ -0.0020828500000000, 0.0000000000000000, 0.0065006500000000 ]- atom: 7 displacement: [ 0.0099999415218280, 0.0000000000000000, 0.0000341988306921 ] forces: - [ -0.0015637400000000, 0.0000000000000000, 0.0016122500000000 ] - [ -0.0005326700000000, 0.0000108600000000, 0.0000705600000000 ] - [ -0.0005326700000000, -0.0000108600000000, 0.0000705600000000 ] - [ -0.0015664200000000, 0.0000000000000000, 0.0016103800000000 ] - [ -0.0005332300000000, -0.0000995400000000, 0.0000694900000000 ] - [ -0.0005332300000000, 0.0000995400000000, 0.0000694900000000 ] - [ -0.0345819900000000, 0.0000000000000000, -0.0014154400000000 ] - [ -0.0045029400000000, -0.0000437600000000, 0.0015779400000000 ] - [ -0.0045029400000000, 0.0000437600000000, 0.0015779400000000 ] - [ -0.0002906500000000, 0.0000000000000000, -0.0001382600000000 ] - [ -0.0002373500000000, -0.0000453000000000, -0.0001077400000000 ] - [ -0.0002373500000000, 0.0000453000000000, -0.0001077400000000 ] - [ 0.0004486200000000, -0.0000968100000000, -0.0001406600000000 ] - [ 0.0004486200000000, 0.0000968100000000, -0.0001406600000000 ] - [ 0.0004801100000000, 0.0000000000000000, -0.0001345500000000 ] - [ 0.0004497500000000, 0.0000081400000000, -0.0001407400000000 ] - [ 0.0004497500000000, -0.0000081400000000, -0.0001407400000000 ] - [ 0.0004809800000000, 0.0000000000000000, -0.0001344200000000 ] - [ 0.0010703400000000, -0.0000474900000000, -0.0001389400000000 ] - [ 0.0010703400000000, 0.0000474900000000, -0.0001389400000000 ] - [ 0.0010863500000000, 0.0000000000000000, -0.0002848500000000 ] - [ 0.0002664600000000, -0.0000455100000000, 0.0001256300000000 ] - [ 0.0002664600000000, 0.0000455100000000, 0.0001256300000000 ] - [ 0.0003216800000000, 0.0000000000000000, 0.0003197600000000 ] - [ -0.0035547500000000, 0.0000000000000000, 0.0054104900000000 ] - [ -0.0034400700000000, 0.0003105400000000, 0.0053351700000000 ] - [ -0.0034400700000000, -0.0003105400000000, 0.0053351700000000 ] - [ -0.0024223400000000, 0.0000000000000000, 0.0035620200000000 ] - [ -0.0026292600000000, 0.0009903400000000, 0.0035673700000000 ] - [ -0.0026292600000000, -0.0009903400000000, 0.0035673700000000 ] - [ 0.0052396300000000, -0.0014573300000000, -0.0039180900000000 ] - [ 0.0052396300000000, 0.0014573300000000, -0.0039180900000000 ] - [ 0.0037512800000000, 0.0000000000000000, -0.0049783500000000 ] - [ 0.0037793700000000, -0.0000465700000000, -0.0053884000000000 ] - [ 0.0037793700000000, 0.0000465700000000, -0.0053884000000000 ] - [ 0.0036859300000000, 0.0000000000000000, -0.0053095700000000 ] - [ -0.0038273500000000, 0.0000454000000000, 0.0049527500000000 ] - [ -0.0038273500000000, -0.0000454000000000, 0.0049527500000000 ] - [ -0.0039200200000000, 0.0000000000000000, 0.0050313600000000 ] - [ -0.0023624900000000, 0.0014676500000000, 0.0064138300000000 ] - [ -0.0023624900000000, -0.0014676500000000, 0.0064138300000000 ] - [ -0.0038563200000000, 0.0000000000000000, 0.0053609300000000 ] - [ 0.0051779500000000, 0.0000000000000000, -0.0067743000000000 ] - [ 0.0049757400000000, -0.0009909600000000, -0.0067734800000000 ] - [ 0.0049757400000000, 0.0009909600000000, -0.0067734800000000 ] - [ 0.0040504900000000, 0.0000000000000000, -0.0049292600000000 ] - [ 0.0041668900000000, -0.0003121000000000, -0.0050039800000000 ] - [ 0.0041668900000000, 0.0003121000000000, -0.0050039800000000 ] - [ 0.0037036800000000, 0.0000000000000000, -0.0070173400000000 ] - [ 0.0037947500000000, -0.0002570600000000, -0.0069797000000000 ] - [ 0.0037947500000000, 0.0002570600000000, -0.0069797000000000 ] - [ 0.0037222400000000, 0.0000000000000000, -0.0064415700000000 ] - [ 0.0037188200000000, -0.0000437000000000, -0.0063364800000000 ] - [ 0.0037188200000000, 0.0000437000000000, -0.0063364800000000 ] - [ -0.0045378000000000, 0.0007990900000000, 0.0061924500000000 ] - [ -0.0045378000000000, -0.0007990900000000, 0.0061924500000000 ] - [ -0.0040536400000000, 0.0000000000000000, 0.0067766900000000 ] - [ -0.0038128900000000, -0.0001260100000000, 0.0068589100000000 ] - [ -0.0038128900000000, 0.0001260100000000, 0.0068589100000000 ] - [ -0.0037814900000000, 0.0000000000000000, 0.0069886900000000 ] - [ -0.0063910300000000, -0.0000110100000000, -0.0015863800000000 ] - [ -0.0063910300000000, 0.0000110100000000, -0.0015863800000000 ] - [ -0.0066319300000000, 0.0000000000000000, -0.0016838000000000 ] - [ -0.0065089700000000, 0.0000536200000000, -0.0013430800000000 ] - [ -0.0065089700000000, -0.0000536200000000, -0.0013430800000000 ] - [ -0.0066811000000000, 0.0000000000000000, -0.0014919800000000 ] - [ 0.0081959800000000, 0.0000000000000000, 0.0070464300000000 ] - [ 0.0066050100000000, -0.0000453500000000, 0.0011913500000000 ] - [ 0.0066050100000000, 0.0000453500000000, 0.0011913500000000 ] - [ 0.0062653900000000, 0.0000000000000000, 0.0018562100000000 ] - [ 0.0063378100000000, -0.0000267900000000, 0.0016399700000000 ] - [ 0.0063378100000000, 0.0000267900000000, 0.0016399700000000 ] - [ 0.0042009300000000, 0.0001197200000000, -0.0069041300000000 ] - [ 0.0042009300000000, -0.0001197200000000, -0.0069041300000000 ] - [ 0.0042303200000000, 0.0000000000000000, -0.0067719600000000 ] - [ 0.0034731700000000, -0.0008090900000000, -0.0075683600000000 ] - [ 0.0034731700000000, 0.0008090900000000, -0.0075683600000000 ] - [ 0.0039592000000000, 0.0000000000000000, -0.0069830900000000 ] - [ -0.0042884200000000, 0.0000000000000000, 0.0073175200000000 ] - [ -0.0042930700000000, 0.0000363400000000, 0.0074248300000000 ] - [ -0.0042930700000000, -0.0000363400000000, 0.0074248300000000 ] - [ -0.0043098400000000, 0.0000000000000000, 0.0067421900000000 ] - [ -0.0042181700000000, 0.0002516700000000, 0.0067801300000000 ] - [ -0.0042181700000000, -0.0002516700000000, 0.0067801300000000 ] - [ -0.0061234000000000, 0.0000000000000000, -0.0011983900000000 ] - [ -0.0060518700000000, 0.0000201400000000, -0.0014165700000000 ] - [ -0.0060518700000000, -0.0000201400000000, -0.0014165700000000 ] - [ -0.0041760800000000, 0.0000000000000000, 0.0039114300000000 ] - [ -0.0057819700000000, 0.0000386500000000, -0.0018614400000000 ] - [ -0.0057819700000000, -0.0000386500000000, -0.0018614400000000 ] - [ 0.0058801600000000, -0.0000596800000000, 0.0017128000000000 ] - [ 0.0058801600000000, 0.0000596800000000, 0.0017128000000000 ] - [ 0.0057075500000000, 0.0000000000000000, 0.0015632800000000 ] - [ 0.0059981400000000, 0.0000050000000000, 0.0014695500000000 ] - [ 0.0059981400000000, -0.0000050000000000, 0.0014695500000000 ] - [ 0.0057557500000000, 0.0000000000000000, 0.0013705100000000 ] - [ 0.0021680900000000, -0.0000126900000000, -0.0065962800000000 ] - [ 0.0021680900000000, 0.0000126900000000, -0.0065962800000000 ] - [ 0.0021297000000000, 0.0000000000000000, -0.0065238400000000 ] - [ 0.0103698500000000, -0.0075443800000000, -0.0094482800000000 ] - [ 0.0103698500000000, 0.0075443800000000, -0.0094482800000000 ] - [ 0.0022460400000000, 0.0000000000000000, -0.0065151700000000 ] - [ -0.0025880200000000, 0.0000000000000000, 0.0068303400000000 ] - [ -0.0026396100000000, -0.0003101200000000, 0.0065237200000000 ] - [ -0.0026396100000000, 0.0003101200000000, 0.0065237200000000 ] - [ -0.0021978600000000, 0.0000000000000000, 0.0066834000000000 ] - [ -0.0021627800000000, -0.0000378700000000, 0.0066401800000000 ] - [ -0.0021627800000000, 0.0000378700000000, 0.0066401800000000 ] - [ 0.0018878200000000, 0.0000000000000000, -0.0063376500000000 ] - [ 0.0019200200000000, 0.0000433900000000, -0.0063832200000000 ] - [ 0.0019200200000000, -0.0000433900000000, -0.0063832200000000 ] - [ 0.0014988800000000, 0.0000000000000000, -0.0061895700000000 ] - [ 0.0014414100000000, 0.0003162300000000, -0.0064999800000000 ] - [ 0.0014414100000000, -0.0003162300000000, -0.0064999800000000 ] - [ 0.0060955600000000, 0.0072476600000000, 0.0036918600000000 ] - [ 0.0060955600000000, -0.0072476600000000, 0.0036918600000000 ] - [ -0.0018396200000000, 0.0000000000000000, 0.0065049300000000 ] - [ -0.0019141800000000, 0.0000181900000000, 0.0064265200000000 ] - [ -0.0019141800000000, -0.0000181900000000, 0.0064265200000000 ] - [ -0.0019553100000000, 0.0000000000000000, 0.0064963700000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000035200000000, -0.0001697900000000, -0.0000045800000000 ] - [ -0.0000984300000000, 0.0000974100000000, 0.0003440500000000 ] - [ 0.0000981600000000, 0.0001866800000000, -0.0003422300000000 ] - [ -0.0000035200000000, -0.0001697900000000, 0.0000045800000000 ] - [ 0.0000984300000000, 0.0000974100000000, -0.0003440500000000 ] - [ -0.0000981600000000, 0.0001866800000000, 0.0003422300000000 ] - [ 0.0000000000000000, -0.0370979400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0053249200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0053718700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001189000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000125500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001032400000000, 0.0000000000000000 ] - [ 0.0001912200000000, -0.0000756500000000, -0.0001428100000000 ] - [ -0.0001919700000000, 0.0000131300000000, 0.0001434400000000 ] - [ -0.0000005100000000, -0.0000242100000000, 0.0000001400000000 ] - [ -0.0001912200000000, -0.0000756500000000, 0.0001428100000000 ] - [ 0.0001919700000000, 0.0000131300000000, -0.0001434400000000 ] - [ 0.0000005100000000, -0.0000242100000000, -0.0000001400000000 ] - [ 0.0000000000000000, -0.0004267700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003350900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009505800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000719000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000193500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001031800000000, 0.0000000000000000 ] - [ -0.0038032200000000, -0.0000575100000000, 0.0051697600000000 ] - [ -0.0039702100000000, -0.0000437300000000, 0.0050132200000000 ] - [ -0.0036371100000000, -0.0000407900000000, 0.0053263800000000 ] - [ -0.0038019800000000, -0.0023963700000000, 0.0051680800000000 ] - [ -0.0025162600000000, 0.0016319000000000, 0.0036940700000000 ] - [ -0.0050903800000000, 0.0016305000000000, 0.0066458700000000 ] - [ 0.0036910700000000, -0.0010035600000000, -0.0065069100000000 ] - [ 0.0039113100000000, -0.0010169900000000, -0.0038271100000000 ] - [ 0.0038058000000000, 0.0013694400000000, -0.0051694900000000 ] - [ 0.0037455600000000, -0.0001357900000000, -0.0048407700000000 ] - [ 0.0038615700000000, -0.0001342400000000, -0.0055001800000000 ] - [ 0.0038029300000000, 0.0002889300000000, -0.0051704300000000 ] - [ -0.0037455600000000, -0.0001357900000000, 0.0048407700000000 ] - [ -0.0038615700000000, -0.0001342400000000, 0.0055001800000000 ] - [ -0.0038029300000000, 0.0002889300000000, 0.0051704300000000 ] - [ -0.0036910700000000, -0.0010035600000000, 0.0065069100000000 ] - [ -0.0039113100000000, -0.0010169900000000, 0.0038271100000000 ] - [ -0.0038058000000000, 0.0013694400000000, 0.0051694900000000 ] - [ 0.0038019800000000, -0.0023963700000000, -0.0051680800000000 ] - [ 0.0025162600000000, 0.0016319000000000, -0.0036940700000000 ] - [ 0.0050903800000000, 0.0016305000000000, -0.0066458700000000 ] - [ 0.0038032200000000, -0.0000575100000000, -0.0051697600000000 ] - [ 0.0039702100000000, -0.0000437300000000, -0.0050132200000000 ] - [ 0.0036371100000000, -0.0000407900000000, -0.0053263800000000 ] - [ 0.0040060000000000, 0.0003068800000000, -0.0068805200000000 ] - [ 0.0042491400000000, -0.0000067400000000, -0.0066334600000000 ] - [ 0.0037641700000000, -0.0000028000000000, -0.0071267300000000 ] - [ 0.0040055200000000, 0.0001130600000000, -0.0068796200000000 ] - [ 0.0037075400000000, -0.0000997000000000, -0.0063752000000000 ] - [ 0.0043046500000000, -0.0000922600000000, -0.0073858800000000 ] - [ -0.0041625800000000, 0.0003536800000000, 0.0068872400000000 ] - [ -0.0038463200000000, 0.0003663400000000, 0.0068756200000000 ] - [ -0.0040069800000000, -0.0004267200000000, 0.0068790200000000 ] - [ -0.0036797800000000, 0.0000978000000000, 0.0069625800000000 ] - [ -0.0043326700000000, 0.0001048300000000, 0.0068000900000000 ] - [ -0.0040060400000000, -0.0003684600000000, 0.0068802000000000 ] - [ -0.0062898800000000, -0.0000128200000000, -0.0016483200000000 ] - [ -0.0060993900000000, -0.0000060800000000, -0.0014077400000000 ] - [ -0.0061934600000000, 0.0001415200000000, -0.0015267000000000 ] - [ -0.0061590700000000, 0.0001839800000000, -0.0018235900000000 ] - [ -0.0062304400000000, 0.0001898300000000, -0.0012311700000000 ] - [ -0.0061942000000000, -0.0006899800000000, -0.0015271900000000 ] - [ 0.0061789000000000, -0.0001740800000000, 0.0014884300000000 ] - [ 0.0056807600000000, -0.0004234300000000, 0.0007624700000000 ] - [ 0.0067047500000000, -0.0004133000000000, 0.0022878700000000 ] - [ 0.0061941500000000, 0.0001616900000000, 0.0015279800000000 ] - [ 0.0061826300000000, -0.0000892200000000, 0.0015267200000000 ] - [ 0.0062071700000000, -0.0000825800000000, 0.0015296400000000 ] - [ 0.0036797800000000, 0.0000978000000000, -0.0069625800000000 ] - [ 0.0043326700000000, 0.0001048300000000, -0.0068000900000000 ] - [ 0.0040060400000000, -0.0003684600000000, -0.0068802000000000 ] - [ 0.0041625800000000, 0.0003536800000000, -0.0068872400000000 ] - [ 0.0038463200000000, 0.0003663400000000, -0.0068756200000000 ] - [ 0.0040069800000000, -0.0004267200000000, -0.0068790200000000 ] - [ -0.0040055200000000, 0.0001130600000000, 0.0068796200000000 ] - [ -0.0037075400000000, -0.0000997000000000, 0.0063752000000000 ] - [ -0.0043046500000000, -0.0000922600000000, 0.0073858800000000 ] - [ -0.0040060000000000, 0.0003068800000000, 0.0068805200000000 ] - [ -0.0042491400000000, -0.0000067400000000, 0.0066334600000000 ] - [ -0.0037641700000000, -0.0000028000000000, 0.0071267300000000 ] - [ -0.0061941500000000, 0.0001616900000000, -0.0015279800000000 ] - [ -0.0061826300000000, -0.0000892200000000, -0.0015267200000000 ] - [ -0.0062071700000000, -0.0000825800000000, -0.0015296400000000 ] - [ -0.0061789000000000, -0.0001740800000000, -0.0014884300000000 ] - [ -0.0056807600000000, -0.0004234300000000, -0.0007624700000000 ] - [ -0.0067047500000000, -0.0004133000000000, -0.0022878700000000 ] - [ 0.0061590700000000, 0.0001839800000000, 0.0018235900000000 ] - [ 0.0062304400000000, 0.0001898300000000, 0.0012311700000000 ] - [ 0.0061942000000000, -0.0006899800000000, 0.0015271900000000 ] - [ 0.0062898800000000, -0.0000128200000000, 0.0016483200000000 ] - [ 0.0060993900000000, -0.0000060800000000, 0.0014077400000000 ] - [ 0.0061934600000000, 0.0001415200000000, 0.0015267000000000 ] - [ 0.0019980400000000, 0.0000204700000000, -0.0065071700000000 ] - [ 0.0020845200000000, 0.0000149000000000, -0.0065154800000000 ] - [ 0.0020426600000000, -0.0000416900000000, -0.0065101200000000 ] - [ -0.0061961500000000, 0.0074976400000000, -0.0043358100000000 ] - [ 0.0106238100000000, 0.0077553600000000, -0.0088205800000000 ] - [ 0.0020429800000000, -0.0008994900000000, -0.0065102900000000 ] - [ -0.0020439700000000, 0.0003105500000000, 0.0065093300000000 ] - [ -0.0024522000000000, -0.0004115700000000, 0.0063769600000000 ] - [ -0.0016303200000000, -0.0004169300000000, 0.0066456800000000 ] - [ -0.0020428200000000, 0.0000906300000000, 0.0065102700000000 ] - [ -0.0020754000000000, -0.0000415300000000, 0.0066830300000000 ] - [ -0.0020077900000000, -0.0000467200000000, 0.0063402100000000 ] - [ 0.0020428200000000, 0.0000906300000000, -0.0065102700000000 ] - [ 0.0020754000000000, -0.0000415300000000, -0.0066830300000000 ] - [ 0.0020077900000000, -0.0000467200000000, -0.0063402100000000 ] - [ 0.0020439700000000, 0.0003105500000000, -0.0065093300000000 ] - [ 0.0024522000000000, -0.0004115700000000, -0.0063769600000000 ] - [ 0.0016303200000000, -0.0004169300000000, -0.0066456800000000 ] - [ 0.0061961500000000, 0.0074976400000000, 0.0043358100000000 ] - [ -0.0106238100000000, 0.0077553600000000, 0.0088205800000000 ] - [ -0.0020429800000000, -0.0008994900000000, 0.0065102900000000 ] - [ -0.0019980400000000, 0.0000204700000000, 0.0065071700000000 ] - [ -0.0020845200000000, 0.0000149000000000, 0.0065154800000000 ] - [ -0.0020426600000000, -0.0000416900000000, 0.0065101200000000 ]- atom: 7 displacement: [ -0.0002652158240562, 0.0000000000000000, 0.0099964824096614 ] forces: - [ -0.0018248000000000, 0.0000000000000000, 0.0026370800000000 ] - [ -0.0002434800000000, 0.0002155300000000, 0.0000795900000000 ] - [ -0.0002434800000000, -0.0002155300000000, 0.0000795900000000 ] - [ -0.0018254400000000, 0.0000000000000000, 0.0026311400000000 ] - [ -0.0002433000000000, -0.0003036000000000, 0.0000794600000000 ] - [ -0.0002433000000000, 0.0003036000000000, 0.0000794600000000 ] - [ -0.0003938300000000, 0.0000000000000000, -0.0348904300000000 ] - [ 0.0017029300000000, -0.0000503400000000, -0.0017623600000000 ] - [ 0.0017029300000000, 0.0000503400000000, -0.0017623600000000 ] - [ -0.0001325800000000, 0.0000000000000000, 0.0006232100000000 ] - [ -0.0001033800000000, -0.0000452500000000, 0.0005895400000000 ] - [ -0.0001033800000000, 0.0000452500000000, 0.0005895400000000 ] - [ 0.0003700700000000, -0.0000892900000000, 0.0000847100000000 ] - [ 0.0003700700000000, 0.0000892900000000, 0.0000847100000000 ] - [ 0.0006452100000000, 0.0000000000000000, -0.0000557100000000 ] - [ 0.0003680700000000, 0.0000009100000000, 0.0000848800000000 ] - [ 0.0003680700000000, -0.0000009100000000, 0.0000848800000000 ] - [ 0.0006413900000000, 0.0000000000000000, -0.0000562900000000 ] - [ -0.0001653100000000, -0.0000452000000000, -0.0005653400000000 ] - [ -0.0001653100000000, 0.0000452000000000, -0.0005653400000000 ] - [ -0.0003120800000000, 0.0000000000000000, -0.0004198700000000 ] - [ 0.0001157300000000, -0.0000454000000000, 0.0008247100000000 ] - [ 0.0001157300000000, 0.0000454000000000, 0.0008247100000000 ] - [ 0.0003066800000000, 0.0000000000000000, 0.0013567000000000 ] - [ -0.0036006000000000, 0.0000000000000000, 0.0060492700000000 ] - [ -0.0035086800000000, 0.0005076100000000, 0.0061128500000000 ] - [ -0.0035086800000000, -0.0005076100000000, 0.0061128500000000 ] - [ -0.0048288700000000, 0.0000000000000000, 0.0054321200000000 ] - [ -0.0043106000000000, -0.0005668900000000, 0.0052814100000000 ] - [ -0.0043106000000000, 0.0005668900000000, 0.0052814100000000 ] - [ 0.0071082500000000, -0.0047232800000000, -0.0053428100000000 ] - [ 0.0071082500000000, 0.0047232800000000, -0.0053428100000000 ] - [ 0.0039848800000000, 0.0000000000000000, -0.0056419700000000 ] - [ 0.0037580100000000, 0.0000003200000000, -0.0044732200000000 ] - [ 0.0037580100000000, -0.0000003200000000, -0.0044732200000000 ] - [ 0.0038508100000000, 0.0000000000000000, -0.0047728600000000 ] - [ -0.0038486900000000, -0.0000010500000000, 0.0058671300000000 ] - [ -0.0038486900000000, 0.0000010500000000, 0.0058671300000000 ] - [ -0.0037547900000000, 0.0000000000000000, 0.0055671000000000 ] - [ -0.0005132500000000, 0.0047002600000000, 0.0049876100000000 ] - [ -0.0005132500000000, -0.0047002600000000, 0.0049876100000000 ] - [ -0.0036192300000000, 0.0000000000000000, 0.0046994900000000 ] - [ 0.0027738700000000, 0.0000000000000000, -0.0049120800000000 ] - [ 0.0032987700000000, 0.0005636100000000, -0.0050641000000000 ] - [ 0.0032987700000000, -0.0005636100000000, -0.0050641000000000 ] - [ 0.0040056500000000, 0.0000000000000000, -0.0042919700000000 ] - [ 0.0041018600000000, -0.0005100700000000, -0.0042298700000000 ] - [ 0.0041018600000000, 0.0005100700000000, -0.0042298700000000 ] - [ 0.0033139200000000, 0.0000000000000000, -0.0074337500000000 ] - [ 0.0031997300000000, -0.0008863400000000, -0.0078345100000000 ] - [ 0.0031997300000000, 0.0008863400000000, -0.0078345100000000 ] - [ 0.0040514800000000, 0.0000000000000000, -0.0070025800000000 ] - [ 0.0041187200000000, 0.0000661700000000, -0.0069483600000000 ] - [ 0.0041187200000000, -0.0000661700000000, -0.0069483600000000 ] - [ -0.0049333700000000, 0.0014373100000000, 0.0060814900000000 ] - [ -0.0049333700000000, -0.0014373100000000, 0.0060814900000000 ] - [ -0.0039153400000000, 0.0000000000000000, 0.0070077500000000 ] - [ -0.0035535100000000, -0.0003501300000000, 0.0067003600000000 ] - [ -0.0035535100000000, 0.0003501300000000, 0.0067003600000000 ] - [ -0.0040722500000000, 0.0000000000000000, 0.0067114600000000 ] - [ -0.0063513900000000, -0.0000493100000000, -0.0019943600000000 ] - [ -0.0063513900000000, 0.0000493100000000, -0.0019943600000000 ] - [ -0.0067782000000000, 0.0000000000000000, -0.0024772400000000 ] - [ -0.0060982200000000, -0.0000625200000000, -0.0013191000000000 ] - [ -0.0060982200000000, 0.0000625200000000, -0.0013191000000000 ] - [ -0.0060174700000000, 0.0000000000000000, -0.0011614400000000 ] - [ 0.0113344900000000, 0.0000000000000000, 0.0180962600000000 ] - [ 0.0061344000000000, -0.0002681700000000, 0.0019478800000000 ] - [ 0.0061344000000000, 0.0002681700000000, 0.0019478800000000 ] - [ 0.0061231200000000, 0.0000000000000000, 0.0014263100000000 ] - [ 0.0062202200000000, 0.0000366700000000, 0.0012028900000000 ] - [ 0.0062202200000000, -0.0000366700000000, 0.0012028900000000 ] - [ 0.0044607300000000, 0.0003442600000000, -0.0070627800000000 ] - [ 0.0044607300000000, -0.0003442600000000, -0.0070627800000000 ] - [ 0.0039398900000000, 0.0000000000000000, -0.0070479200000000 ] - [ 0.0030761300000000, -0.0014471900000000, -0.0076811700000000 ] - [ 0.0030761300000000, 0.0014471900000000, -0.0076811700000000 ] - [ 0.0040957000000000, 0.0000000000000000, -0.0067531400000000 ] - [ -0.0039604100000000, 0.0000000000000000, 0.0067585700000000 ] - [ -0.0038936700000000, -0.0000737900000000, 0.0068138600000000 ] - [ -0.0038936700000000, 0.0000737900000000, 0.0068138600000000 ] - [ -0.0046960000000000, 0.0000000000000000, 0.0063278000000000 ] - [ -0.0048076800000000, 0.0008730500000000, 0.0059317700000000 ] - [ -0.0048076800000000, -0.0008730500000000, 0.0059317700000000 ] - [ -0.0062653100000000, 0.0000000000000000, -0.0016273100000000 ] - [ -0.0061691300000000, -0.0000433400000000, -0.0018529300000000 ] - [ -0.0061691300000000, 0.0000433400000000, -0.0018529300000000 ] - [ -0.0014227900000000, 0.0000000000000000, 0.0142309100000000 ] - [ -0.0062570000000000, 0.0002601900000000, -0.0011098000000000 ] - [ -0.0062570000000000, -0.0002601900000000, -0.0011098000000000 ] - [ 0.0062905500000000, 0.0000561700000000, 0.0017380800000000 ] - [ 0.0062905500000000, -0.0000561700000000, 0.0017380800000000 ] - [ 0.0063687500000000, 0.0000000000000000, 0.0018941500000000 ] - [ 0.0060378500000000, 0.0000429500000000, 0.0010623500000000 ] - [ 0.0060378500000000, -0.0000429500000000, 0.0010623500000000 ] - [ 0.0056086600000000, 0.0000000000000000, 0.0005815100000000 ] - [ 0.0022084300000000, -0.0000165000000000, -0.0069643000000000 ] - [ 0.0022084300000000, 0.0000165000000000, -0.0069643000000000 ] - [ 0.0021893000000000, 0.0000000000000000, -0.0068376400000000 ] - [ -0.0018712500000000, 0.0029037700000000, -0.0059746600000000 ] - [ -0.0018712500000000, -0.0029037700000000, -0.0059746600000000 ] - [ 0.0019781800000000, 0.0000000000000000, -0.0061824600000000 ] - [ -0.0022110900000000, 0.0000000000000000, 0.0068222400000000 ] - [ -0.0018941300000000, 0.0001006300000000, 0.0069522800000000 ] - [ -0.0018941300000000, -0.0001006300000000, 0.0069522800000000 ] - [ -0.0019579800000000, 0.0000000000000000, 0.0061090700000000 ] - [ -0.0020275100000000, 0.0000135800000000, 0.0060629000000000 ] - [ -0.0020275100000000, -0.0000135800000000, 0.0060629000000000 ] - [ 0.0021277100000000, 0.0000000000000000, -0.0069108600000000 ] - [ 0.0020549600000000, -0.0000075600000000, -0.0069591500000000 ] - [ 0.0020549600000000, 0.0000075600000000, -0.0069591500000000 ] - [ 0.0018757700000000, 0.0000000000000000, -0.0061979400000000 ] - [ 0.0021896500000000, -0.0000958200000000, -0.0060712100000000 ] - [ 0.0021896500000000, 0.0000958200000000, -0.0060712100000000 ] - [ -0.0059584300000000, -0.0029035900000000, 0.0070108500000000 ] - [ -0.0059584300000000, 0.0029035900000000, 0.0070108500000000 ] - [ -0.0021070200000000, 0.0000000000000000, 0.0068377800000000 ] - [ -0.0018745700000000, 0.0000219300000000, 0.0060588100000000 ] - [ -0.0018745700000000, -0.0000219300000000, 0.0060588100000000 ] - [ -0.0018963700000000, 0.0000000000000000, 0.0061826900000000 ]- atom: 25 displacement: [ 0.0099999415218280, 0.0000000000000000, 0.0000341988306921 ] forces: - [ 0.0037762000000000, 0.0000000000000000, 0.0020417900000000 ] - [ 0.0026500200000000, -0.0036398400000000, 0.0010343800000000 ] - [ 0.0026500200000000, 0.0036398400000000, 0.0010343800000000 ] - [ 0.0001361600000000, 0.0000000000000000, -0.0001314300000000 ] - [ 0.0001598800000000, -0.0000257100000000, -0.0001655500000000 ] - [ 0.0001598800000000, 0.0000257100000000, -0.0001655500000000 ] - [ 0.0002448800000000, 0.0000000000000000, 0.0002104500000000 ] - [ 0.0003621500000000, 0.0001217400000000, 0.0003086000000000 ] - [ 0.0003621500000000, -0.0001217400000000, 0.0003086000000000 ] - [ 0.0013678500000000, 0.0000000000000000, -0.0009861100000000 ] - [ 0.0011646100000000, -0.0013262000000000, -0.0004742500000000 ] - [ 0.0011646100000000, 0.0013262000000000, -0.0004742500000000 ] - [ 0.0035085000000000, -0.0019116600000000, -0.0037511100000000 ] - [ 0.0035085000000000, 0.0019116600000000, -0.0037511100000000 ] - [ 0.0001045300000000, 0.0000000000000000, -0.0001960100000000 ] - [ -0.0000601900000000, -0.0000677600000000, 0.0001081200000000 ] - [ -0.0000601900000000, 0.0000677600000000, 0.0001081200000000 ] - [ -0.0000912900000000, 0.0000000000000000, 0.0001328800000000 ] - [ -0.0000241300000000, -0.0001019500000000, -0.0000427800000000 ] - [ -0.0000241300000000, 0.0001019500000000, -0.0000427800000000 ] - [ -0.0001169600000000, 0.0000000000000000, 0.0000459700000000 ] - [ 0.0014336200000000, -0.0001634600000000, 0.0033325800000000 ] - [ 0.0014336200000000, 0.0001634600000000, 0.0033325800000000 ] - [ -0.0000489400000000, 0.0000000000000000, 0.0001789300000000 ] - [ -0.0587191800000000, 0.0000000000000000, 0.0178666200000000 ] - [ -0.0134880600000000, 0.0017669900000000, 0.0014603600000000 ] - [ -0.0134880600000000, -0.0017669900000000, 0.0014603600000000 ] - [ -0.0040590100000000, 0.0000000000000000, 0.0051691100000000 ] - [ -0.0039928200000000, 0.0001246400000000, 0.0052827300000000 ] - [ -0.0039928200000000, -0.0001246400000000, 0.0052827300000000 ] - [ -0.0018201200000000, -0.0031969000000000, -0.0019438100000000 ] - [ -0.0018201200000000, 0.0031969000000000, -0.0019438100000000 ] - [ 0.0027865900000000, 0.0000000000000000, -0.0066870300000000 ] - [ 0.0029860100000000, -0.0001835700000000, -0.0053677700000000 ] - [ 0.0029860100000000, 0.0001835700000000, -0.0053677700000000 ] - [ 0.0029881200000000, 0.0000000000000000, -0.0047180400000000 ] - [ -0.0023250400000000, 0.0001020900000000, 0.0053221900000000 ] - [ -0.0023250400000000, -0.0001020900000000, 0.0053221900000000 ] - [ -0.0027023500000000, 0.0000000000000000, 0.0056010200000000 ] - [ -0.0037491400000000, -0.0000240800000000, 0.0051999300000000 ] - [ -0.0037491400000000, 0.0000240800000000, 0.0051999300000000 ] - [ -0.0037485800000000, 0.0000000000000000, 0.0052031900000000 ] - [ 0.0043861500000000, 0.0000000000000000, -0.0054416900000000 ] - [ 0.0040342200000000, -0.0002252700000000, -0.0053993000000000 ] - [ 0.0040342200000000, 0.0002252700000000, -0.0053993000000000 ] - [ 0.0041733700000000, 0.0000000000000000, -0.0050155200000000 ] - [ 0.0041193900000000, -0.0000051600000000, -0.0049856000000000 ] - [ 0.0041193900000000, 0.0000051600000000, -0.0049856000000000 ] - [ 0.0191637000000000, 0.0000000000000000, -0.0246250600000000 ] - [ 0.0055277200000000, -0.0005348800000000, -0.0063623600000000 ] - [ 0.0055277200000000, 0.0005348800000000, -0.0063623600000000 ] - [ 0.0042748800000000, 0.0000000000000000, -0.0068251300000000 ] - [ 0.0041758900000000, -0.0000453900000000, -0.0068651300000000 ] - [ 0.0041758900000000, 0.0000453900000000, -0.0068651300000000 ] - [ -0.0005961900000000, -0.0005722600000000, 0.0067584800000000 ] - [ -0.0005961900000000, 0.0005722600000000, 0.0067584800000000 ] - [ -0.0012030300000000, 0.0000000000000000, 0.0094646000000000 ] - [ -0.0038430300000000, -0.0000107200000000, 0.0068826700000000 ] - [ -0.0038430300000000, 0.0000107200000000, 0.0068826700000000 ] - [ -0.0036477500000000, 0.0000000000000000, 0.0068080100000000 ] - [ 0.0127512300000000, -0.0105145100000000, 0.0020627600000000 ] - [ 0.0127512300000000, 0.0105145100000000, 0.0020627600000000 ] - [ -0.0039242600000000, 0.0000000000000000, -0.0009470800000000 ] - [ -0.0061687500000000, 0.0000464200000000, -0.0015227200000000 ] - [ -0.0061687500000000, -0.0000464200000000, -0.0015227200000000 ] - [ -0.0061478900000000, 0.0000000000000000, -0.0016011400000000 ] - [ 0.0066206900000000, 0.0000000000000000, 0.0010163500000000 ] - [ 0.0071728500000000, 0.0003897300000000, -0.0003511300000000 ] - [ 0.0071728500000000, -0.0003897300000000, -0.0003511300000000 ] - [ 0.0063027600000000, 0.0000000000000000, 0.0019422500000000 ] - [ 0.0062305600000000, 0.0001842700000000, 0.0021230000000000 ] - [ 0.0062305600000000, -0.0001842700000000, 0.0021230000000000 ] - [ 0.0031386000000000, 0.0001271100000000, -0.0070698300000000 ] - [ 0.0031386000000000, -0.0001271100000000, -0.0070698300000000 ] - [ 0.0037556000000000, 0.0000000000000000, -0.0067632700000000 ] - [ 0.0038653300000000, -0.0000059000000000, -0.0069620400000000 ] - [ 0.0038653300000000, 0.0000059000000000, -0.0069620400000000 ] - [ 0.0038209200000000, 0.0000000000000000, -0.0069260300000000 ] - [ -0.0052891300000000, 0.0000000000000000, 0.0072456600000000 ] - [ -0.0048061600000000, -0.0003186400000000, 0.0068867500000000 ] - [ -0.0048061600000000, 0.0003186400000000, 0.0068867500000000 ] - [ -0.0041044000000000, 0.0000000000000000, 0.0068123100000000 ] - [ -0.0040898300000000, -0.0000338100000000, 0.0068135000000000 ] - [ -0.0040898300000000, 0.0000338100000000, 0.0068135000000000 ] - [ -0.0074914500000000, 0.0000000000000000, -0.0016605900000000 ] - [ -0.0072498900000000, 0.0003506000000000, -0.0014659300000000 ] - [ -0.0072498900000000, -0.0003506000000000, -0.0014659300000000 ] - [ -0.0062257400000000, 0.0000000000000000, -0.0015604400000000 ] - [ -0.0062266000000000, 0.0000020200000000, -0.0015715300000000 ] - [ -0.0062266000000000, -0.0000020200000000, -0.0015715300000000 ] - [ 0.0060561200000000, -0.0000797100000000, 0.0013249300000000 ] - [ 0.0060561200000000, 0.0000797100000000, 0.0013249300000000 ] - [ 0.0061646200000000, 0.0000000000000000, 0.0015076000000000 ] - [ 0.0060839000000000, 0.0000236400000000, 0.0014488100000000 ] - [ 0.0060839000000000, -0.0000236400000000, 0.0014488100000000 ] - [ 0.0061301400000000, 0.0000000000000000, 0.0013446000000000 ] - [ 0.0011429500000000, -0.0006920200000000, -0.0062254800000000 ] - [ 0.0011429500000000, 0.0006920200000000, -0.0062254800000000 ] - [ 0.0024209900000000, 0.0000000000000000, -0.0067218400000000 ] - [ 0.0021527200000000, 0.0000347500000000, -0.0067580700000000 ] - [ 0.0021527200000000, -0.0000347500000000, -0.0067580700000000 ] - [ 0.0022881500000000, 0.0000000000000000, -0.0070294700000000 ] - [ -0.0017951600000000, 0.0000000000000000, 0.0069594600000000 ] - [ -0.0019259000000000, 0.0002110900000000, 0.0064692200000000 ] - [ -0.0019259000000000, -0.0002110900000000, 0.0064692200000000 ] - [ -0.0015378000000000, 0.0000000000000000, 0.0053082300000000 ] - [ -0.0015003100000000, -0.0005955500000000, 0.0056851200000000 ] - [ -0.0015003100000000, 0.0005955500000000, 0.0056851200000000 ] - [ 0.0011997200000000, 0.0000000000000000, -0.0065557500000000 ] - [ 0.0012949400000000, -0.0006217400000000, -0.0066915500000000 ] - [ 0.0012949400000000, 0.0006217400000000, -0.0066915500000000 ] - [ 0.0020748000000000, 0.0000000000000000, -0.0064994400000000 ] - [ 0.0020559000000000, -0.0000334700000000, -0.0065278700000000 ] - [ 0.0020559000000000, 0.0000334700000000, -0.0065278700000000 ] - [ -0.0021201400000000, -0.0000022800000000, 0.0066500400000000 ] - [ -0.0021201400000000, 0.0000022800000000, 0.0066500400000000 ] - [ -0.0022594500000000, 0.0000000000000000, 0.0065843700000000 ] - [ -0.0024827000000000, -0.0000033500000000, 0.0067869200000000 ] - [ -0.0024827000000000, 0.0000033500000000, 0.0067869200000000 ] - [ -0.0022647800000000, 0.0000000000000000, 0.0065730900000000 ]- atom: 25 displacement: [ -0.0099999415218280, 0.0000000000000000, -0.0000341988306921 ] forces: - [ -0.0038214100000000, 0.0000000000000000, -0.0020696900000000 ] - [ -0.0026588800000000, 0.0035475700000000, -0.0010347700000000 ] - [ -0.0026588800000000, -0.0035475700000000, -0.0010347700000000 ] - [ -0.0001372600000000, 0.0000000000000000, 0.0001323300000000 ] - [ -0.0001613500000000, -0.0000627600000000, 0.0001670000000000 ] - [ -0.0001613500000000, 0.0000627600000000, 0.0001670000000000 ] - [ -0.0002479200000000, 0.0000000000000000, -0.0002140700000000 ] - [ -0.0003641300000000, -0.0002119600000000, -0.0003105600000000 ] - [ -0.0003641300000000, 0.0002119600000000, -0.0003105600000000 ] - [ -0.0013789500000000, 0.0000000000000000, 0.0009968200000000 ] - [ -0.0011724200000000, 0.0012391900000000, 0.0004759200000000 ] - [ -0.0011724200000000, -0.0012391900000000, 0.0004759200000000 ] - [ -0.0035000500000000, 0.0018115400000000, 0.0037422100000000 ] - [ -0.0035000500000000, -0.0018115400000000, 0.0037422100000000 ] - [ -0.0001008000000000, 0.0000000000000000, 0.0001979700000000 ] - [ 0.0000609100000000, -0.0000205100000000, -0.0001087700000000 ] - [ 0.0000609100000000, 0.0000205100000000, -0.0001087700000000 ] - [ 0.0000925000000000, 0.0000000000000000, -0.0001338400000000 ] - [ 0.0000252100000000, 0.0000125700000000, 0.0000446600000000 ] - [ 0.0000252100000000, -0.0000125700000000, 0.0000446600000000 ] - [ 0.0001187200000000, 0.0000000000000000, -0.0000461500000000 ] - [ -0.0014295300000000, 0.0000674900000000, -0.0033403100000000 ] - [ -0.0014295300000000, -0.0000674900000000, -0.0033403100000000 ] - [ 0.0000548900000000, 0.0000000000000000, -0.0001808900000000 ] - [ 0.0504462500000000, 0.0000000000000000, -0.0072604200000000 ] - [ 0.0058932400000000, -0.0017716700000000, 0.0088792100000000 ] - [ 0.0058932400000000, 0.0017716700000000, 0.0088792100000000 ] - [ -0.0035446900000000, 0.0000000000000000, 0.0051743000000000 ] - [ -0.0036126600000000, -0.0001259400000000, 0.0050565600000000 ] - [ -0.0036126600000000, 0.0001259400000000, 0.0050565600000000 ] - [ 0.0094558600000000, 0.0032112100000000, -0.0084088700000000 ] - [ 0.0094558600000000, -0.0032112100000000, -0.0084088700000000 ] - [ 0.0048267700000000, 0.0000000000000000, -0.0036607500000000 ] - [ 0.0046249500000000, 0.0001847700000000, -0.0049694800000000 ] - [ 0.0046249500000000, -0.0001847700000000, -0.0049694800000000 ] - [ 0.0046207700000000, 0.0000000000000000, -0.0056226600000000 ] - [ -0.0052909800000000, -0.0001135000000000, 0.0050148100000000 ] - [ -0.0052909800000000, 0.0001135000000000, 0.0050148100000000 ] - [ -0.0049109600000000, 0.0000000000000000, 0.0047395600000000 ] - [ -0.0038578400000000, 0.0000233200000000, 0.0051395000000000 ] - [ -0.0038578400000000, -0.0000233200000000, 0.0051395000000000 ] - [ -0.0038573900000000, 0.0000000000000000, 0.0051369200000000 ] - [ 0.0032152900000000, 0.0000000000000000, -0.0049015200000000 ] - [ 0.0035688800000000, 0.0002202800000000, -0.0049386400000000 ] - [ 0.0035688800000000, -0.0002202800000000, -0.0049386400000000 ] - [ 0.0034303200000000, 0.0000000000000000, -0.0053251800000000 ] - [ 0.0034849800000000, 0.0000040100000000, -0.0053568700000000 ] - [ 0.0034849800000000, -0.0000040100000000, -0.0053568700000000 ] - [ -0.0111070300000000, 0.0000000000000000, 0.0105566500000000 ] - [ 0.0024751100000000, 0.0005258100000000, -0.0073977800000000 ] - [ 0.0024751100000000, -0.0005258100000000, -0.0073977800000000 ] - [ 0.0037352800000000, 0.0000000000000000, -0.0069366100000000 ] - [ 0.0038354300000000, 0.0000387900000000, -0.0068959700000000 ] - [ 0.0038354300000000, -0.0000387900000000, -0.0068959700000000 ] - [ -0.0075357200000000, 0.0004333400000000, 0.0069293400000000 ] - [ -0.0075357200000000, -0.0004333400000000, 0.0069293400000000 ] - [ -0.0067995700000000, 0.0000000000000000, 0.0043088200000000 ] - [ -0.0041701200000000, 0.0000035300000000, 0.0068776200000000 ] - [ -0.0041701200000000, -0.0000035300000000, 0.0068776200000000 ] - [ -0.0043657600000000, 0.0000000000000000, 0.0069517400000000 ] - [ -0.0247365900000000, 0.0100199100000000, -0.0049997700000000 ] - [ -0.0247365900000000, -0.0100199100000000, -0.0049997700000000 ] - [ -0.0084768700000000, 0.0000000000000000, -0.0021124000000000 ] - [ -0.0062206600000000, -0.0000536300000000, -0.0015334100000000 ] - [ -0.0062206600000000, 0.0000536300000000, -0.0015334100000000 ] - [ -0.0062413000000000, 0.0000000000000000, -0.0014531800000000 ] - [ 0.0057667100000000, 0.0000000000000000, 0.0020470900000000 ] - [ 0.0052164000000000, -0.0003966700000000, 0.0034104800000000 ] - [ 0.0052164000000000, 0.0003966700000000, 0.0034104800000000 ] - [ 0.0060855200000000, 0.0000000000000000, 0.0011099600000000 ] - [ 0.0061591900000000, -0.0001918200000000, 0.0009291400000000 ] - [ 0.0061591900000000, 0.0001918200000000, 0.0009291400000000 ] - [ 0.0048723400000000, -0.0001326700000000, -0.0066920000000000 ] - [ 0.0048723400000000, 0.0001326700000000, -0.0066920000000000 ] - [ 0.0042662900000000, 0.0000000000000000, -0.0069948400000000 ] - [ 0.0041478000000000, -0.0000011400000000, -0.0067984100000000 ] - [ 0.0041478000000000, 0.0000011400000000, -0.0067984100000000 ] - [ 0.0041926600000000, 0.0000000000000000, -0.0068334600000000 ] - [ -0.0027224200000000, 0.0000000000000000, 0.0065196800000000 ] - [ -0.0031980200000000, 0.0003144100000000, 0.0068719000000000 ] - [ -0.0031980200000000, -0.0003144100000000, 0.0068719000000000 ] - [ -0.0039067800000000, 0.0000000000000000, 0.0069481700000000 ] - [ -0.0039219500000000, 0.0000267300000000, 0.0069480000000000 ] - [ -0.0039219500000000, -0.0000267300000000, 0.0069480000000000 ] - [ -0.0048796300000000, 0.0000000000000000, -0.0013919900000000 ] - [ -0.0051366400000000, -0.0003592400000000, -0.0015884200000000 ] - [ -0.0051366400000000, 0.0003592400000000, -0.0015884200000000 ] - [ -0.0061625300000000, 0.0000000000000000, -0.0014942200000000 ] - [ -0.0061623100000000, -0.0000088000000000, -0.0014841600000000 ] - [ -0.0061623100000000, 0.0000088000000000, -0.0014841600000000 ] - [ 0.0063390400000000, 0.0000678900000000, 0.0017275800000000 ] - [ 0.0063390400000000, -0.0000678900000000, 0.0017275800000000 ] - [ 0.0062227600000000, 0.0000000000000000, 0.0015473100000000 ] - [ 0.0063064800000000, -0.0000309000000000, 0.0016083800000000 ] - [ 0.0063064800000000, 0.0000309000000000, 0.0016083800000000 ] - [ 0.0062579900000000, 0.0000000000000000, 0.0017118100000000 ] - [ 0.0029381100000000, 0.0006924100000000, -0.0067936100000000 ] - [ 0.0029381100000000, -0.0006924100000000, -0.0067936100000000 ] - [ 0.0016677500000000, 0.0000000000000000, -0.0063008300000000 ] - [ 0.0019287800000000, -0.0000287500000000, -0.0062624500000000 ] - [ 0.0019287800000000, 0.0000287500000000, -0.0062624500000000 ] - [ 0.0017975800000000, 0.0000000000000000, -0.0059905600000000 ] - [ -0.0022956300000000, 0.0000000000000000, 0.0060528600000000 ] - [ -0.0021586900000000, -0.0002062700000000, 0.0065558800000000 ] - [ -0.0021586900000000, 0.0002062700000000, 0.0065558800000000 ] - [ -0.0025404700000000, 0.0000000000000000, 0.0077206400000000 ] - [ -0.0025850000000000, 0.0005999900000000, 0.0073365400000000 ] - [ -0.0025850000000000, -0.0005999900000000, 0.0073365400000000 ] - [ 0.0028870900000000, 0.0000000000000000, -0.0064675400000000 ] - [ 0.0027957000000000, 0.0006345100000000, -0.0063245900000000 ] - [ 0.0027957000000000, -0.0006345100000000, -0.0063245900000000 ] - [ 0.0020108600000000, 0.0000000000000000, -0.0065214100000000 ] - [ 0.0020262600000000, 0.0000395300000000, -0.0064954300000000 ] - [ 0.0020262600000000, -0.0000395300000000, -0.0064954300000000 ] - [ -0.0019609300000000, 0.0000084900000000, 0.0063729600000000 ] - [ -0.0019609300000000, -0.0000084900000000, 0.0063729600000000 ] - [ -0.0018245400000000, 0.0000000000000000, 0.0064351400000000 ] - [ -0.0015987700000000, 0.0000106500000000, 0.0062357500000000 ] - [ -0.0015987700000000, -0.0000106500000000, 0.0062357500000000 ] - [ -0.0018169800000000, 0.0000000000000000, 0.0064460800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000054300000000, -0.0045303000000000, -0.0000003800000000 ] - [ -0.0027085700000000, 0.0042540700000000, -0.0009889700000000 ] - [ 0.0027109000000000, 0.0043421000000000, 0.0009874900000000 ] - [ -0.0000005200000000, -0.0001004800000000, 0.0000009700000000 ] - [ -0.0001070100000000, 0.0000003200000000, 0.0001898200000000 ] - [ 0.0001066100000000, 0.0000885500000000, -0.0001890500000000 ] - [ -0.0000014100000000, -0.0001465800000000, -0.0000022600000000 ] - [ -0.0003087100000000, -0.0000411500000000, -0.0005157800000000 ] - [ 0.0003101200000000, 0.0000474300000000, 0.0005192500000000 ] - [ -0.0000041000000000, -0.0024847500000000, 0.0000013600000000 ] - [ -0.0009942100000000, 0.0016338500000000, 0.0005395900000000 ] - [ 0.0009912000000000, 0.0017197700000000, -0.0005383900000000 ] - [ -0.0022136700000000, -0.0005143400000000, 0.0052107300000000 ] - [ 0.0022160800000000, -0.0004317700000000, -0.0052233600000000 ] - [ 0.0000014900000000, 0.0011520000000000, 0.0000009400000000 ] - [ 0.0000278000000000, -0.0000102200000000, -0.0000551500000000 ] - [ -0.0000279300000000, 0.0000780100000000, 0.0000552800000000 ] - [ 0.0000002400000000, -0.0000662000000000, -0.0000001900000000 ] - [ -0.0000457100000000, -0.0001321400000000, 0.0000000800000000 ] - [ 0.0000459800000000, -0.0000431300000000, 0.0000010500000000 ] - [ 0.0000006300000000, 0.0002008700000000, -0.0000004700000000 ] - [ -0.0014453300000000, -0.0010113900000000, -0.0047462100000000 ] - [ 0.0014476500000000, -0.0009158500000000, 0.0047577900000000 ] - [ 0.0000013300000000, 0.0012808000000000, 0.0000000200000000 ] - [ -0.0041711000000000, -0.0516430500000000, 0.0051146800000000 ] - [ -0.0055510300000000, 0.0136526800000000, 0.0040386000000000 ] - [ -0.0020193800000000, 0.0135439100000000, 0.0063074200000000 ] - [ -0.0038019900000000, -0.0001435600000000, 0.0051720600000000 ] - [ -0.0039289800000000, 0.0000845600000000, 0.0051342600000000 ] - [ -0.0036775900000000, 0.0000849700000000, 0.0052057100000000 ] - [ 0.0005956300000000, -0.0017632900000000, 0.0002920000000000 ] - [ 0.0070400800000000, -0.0017780300000000, -0.0106552900000000 ] - [ 0.0037998700000000, 0.0029081400000000, -0.0051744100000000 ] - [ 0.0036242700000000, -0.0003820300000000, -0.0058375700000000 ] - [ 0.0039870900000000, -0.0003819600000000, -0.0044996000000000 ] - [ 0.0038041400000000, 0.0008706200000000, -0.0051704800000000 ] - [ -0.0039129100000000, -0.0010162100000000, 0.0050530200000000 ] - [ -0.0036969800000000, -0.0010118700000000, 0.0052875400000000 ] - [ -0.0038050600000000, 0.0024756600000000, 0.0051706800000000 ] - [ -0.0037801200000000, -0.0000153700000000, 0.0051675300000000 ] - [ -0.0038265500000000, -0.0000144700000000, 0.0051725900000000 ] - [ -0.0038026600000000, 0.0000349500000000, 0.0051705700000000 ] - [ 0.0038006500000000, -0.0008642400000000, -0.0051721800000000 ] - [ 0.0035823300000000, 0.0002838100000000, -0.0059432700000000 ] - [ 0.0040217500000000, 0.0002836400000000, -0.0043980900000000 ] - [ 0.0038019100000000, -0.0004155000000000, -0.0051689100000000 ] - [ 0.0037972000000000, 0.0001972200000000, -0.0048143500000000 ] - [ 0.0038078500000000, 0.0001975600000000, -0.0055261300000000 ] - [ 0.0039770300000000, 0.0069124100000000, -0.0068248900000000 ] - [ 0.0043295800000000, -0.0017058800000000, -0.0060482000000000 ] - [ 0.0036773400000000, -0.0016925800000000, -0.0077099900000000 ] - [ 0.0040049700000000, 0.0001300900000000, -0.0068810100000000 ] - [ 0.0040829500000000, -0.0000877400000000, -0.0068861700000000 ] - [ 0.0039285100000000, -0.0000809100000000, -0.0068754900000000 ] - [ -0.0025776400000000, 0.0020820500000000, 0.0066686800000000 ] - [ -0.0056017300000000, 0.0022946300000000, 0.0069684400000000 ] - [ -0.0040004100000000, -0.0049446700000000, 0.0068875200000000 ] - [ -0.0040254200000000, 0.0001074100000000, 0.0069410400000000 ] - [ -0.0039879600000000, 0.0001141800000000, 0.0068190500000000 ] - [ -0.0040064300000000, -0.0003405800000000, 0.0068805400000000 ] - [ -0.0190041600000000, 0.0129857400000000, -0.0044895600000000 ] - [ 0.0071311300000000, 0.0135183700000000, 0.0015554700000000 ] - [ -0.0062064800000000, -0.0035044000000000, -0.0015302100000000 ] - [ -0.0062248800000000, 0.0000062200000000, -0.0015234800000000 ] - [ -0.0061642500000000, 0.0000134500000000, -0.0015334100000000 ] - [ -0.0061945100000000, -0.0000478800000000, -0.0015272900000000 ] - [ 0.0061940500000000, 0.0008923600000000, 0.0015343000000000 ] - [ 0.0055104300000000, -0.0013192000000000, 0.0032227100000000 ] - [ 0.0068737800000000, -0.0013205000000000, -0.0001752600000000 ] - [ 0.0061940700000000, 0.0002863300000000, 0.0015245100000000 ] - [ 0.0061698900000000, -0.0002671300000000, 0.0009582700000000 ] - [ 0.0062189600000000, -0.0002599100000000, 0.0020961800000000 ] - [ 0.0026275500000000, 0.0003262900000000, -0.0074240200000000 ] - [ 0.0053918800000000, 0.0003309900000000, -0.0063346700000000 ] - [ 0.0040085600000000, -0.0002736400000000, -0.0068789900000000 ] - [ 0.0039643200000000, 0.0000582600000000, -0.0069033000000000 ] - [ 0.0040483100000000, 0.0000650600000000, -0.0068575800000000 ] - [ 0.0040063600000000, -0.0001374300000000, -0.0068800100000000 ] - [ -0.0040057700000000, 0.0012112700000000, 0.0068833300000000 ] - [ -0.0050006300000000, -0.0009920800000000, 0.0069957400000000 ] - [ -0.0030092900000000, -0.0009848900000000, 0.0067652900000000 ] - [ -0.0040055300000000, 0.0000604500000000, 0.0068797300000000 ] - [ -0.0039827500000000, -0.0000355000000000, 0.0068172700000000 ] - [ -0.0040290500000000, -0.0000282900000000, 0.0069433300000000 ] - [ -0.0061921200000000, 0.0006999700000000, -0.0015277300000000 ] - [ -0.0050947000000000, -0.0008307200000000, -0.0016089200000000 ] - [ -0.0072934000000000, -0.0008231000000000, -0.0014457000000000 ] - [ -0.0061943600000000, 0.0000200500000000, -0.0015275500000000 ] - [ -0.0061999100000000, -0.0000168600000000, -0.0015253300000000 ] - [ -0.0061896200000000, -0.0000100000000000, -0.0015308300000000 ] - [ 0.0058265500000000, 0.0004208300000000, 0.0019435100000000 ] - [ 0.0065674400000000, 0.0004302300000000, 0.0011091800000000 ] - [ 0.0061944800000000, -0.0004388600000000, 0.0015275400000000 ] - [ 0.0061673800000000, 0.0000824400000000, 0.0014410400000000 ] - [ 0.0062229700000000, 0.0000892300000000, 0.0016155300000000 ] - [ 0.0061942700000000, -0.0001538500000000, 0.0015276200000000 ] - [ 0.0007342800000000, 0.0001221900000000, -0.0061624200000000 ] - [ 0.0033391700000000, 0.0001392400000000, -0.0068461900000000 ] - [ 0.0020440800000000, -0.0009496700000000, -0.0065112700000000 ] - [ 0.0019857800000000, 0.0001666300000000, -0.0065978900000000 ] - [ 0.0020963500000000, 0.0001594200000000, -0.0064235400000000 ] - [ 0.0020437600000000, -0.0005746600000000, -0.0065119500000000 ] - [ -0.0020443500000000, 0.0006176300000000, 0.0065057600000000 ] - [ -0.0023608800000000, -0.0002662000000000, 0.0069577500000000 ] - [ -0.0017231900000000, -0.0002705800000000, 0.0060678300000000 ] - [ -0.0020390600000000, 0.0011663300000000, 0.0065135400000000 ] - [ -0.0016175400000000, -0.0007494800000000, 0.0057886400000000 ] - [ -0.0024667300000000, -0.0007547900000000, 0.0072343900000000 ] - [ 0.0020379400000000, 0.0015708200000000, -0.0065135000000000 ] - [ 0.0009552900000000, -0.0013536200000000, -0.0069707400000000 ] - [ 0.0031307700000000, -0.0013623000000000, -0.0060482800000000 ] - [ 0.0020428600000000, -0.0000387800000000, -0.0065104800000000 ] - [ 0.0019661800000000, 0.0000153600000000, -0.0065441400000000 ] - [ 0.0021159400000000, 0.0000094000000000, -0.0064791100000000 ] - [ -0.0019446800000000, 0.0001145400000000, 0.0065418100000000 ] - [ -0.0021379000000000, 0.0001071600000000, 0.0064818200000000 ] - [ -0.0020438400000000, -0.0003342000000000, 0.0065099200000000 ] - [ -0.0028074100000000, 0.0001999300000000, 0.0068375200000000 ] - [ -0.0012727200000000, 0.0001921700000000, 0.0061836900000000 ] - [ -0.0020416600000000, -0.0003258200000000, 0.0065100400000000 ]- atom: 25 displacement: [ -0.0002652158240562, 0.0000000000000000, 0.0099964824096614 ] forces: - [ 0.0022831600000000, 0.0000000000000000, 0.0000659500000000 ] - [ 0.0016849100000000, -0.0018830300000000, 0.0001822700000000 ] - [ 0.0016849100000000, 0.0018830300000000, 0.0001822700000000 ] - [ -0.0002242200000000, 0.0000000000000000, 0.0003556900000000 ] - [ -0.0001701900000000, -0.0000494100000000, 0.0003462800000000 ] - [ -0.0001701900000000, 0.0000494100000000, 0.0003462800000000 ] - [ 0.0002310900000000, 0.0000000000000000, 0.0008798300000000 ] - [ 0.0001540600000000, 0.0001060000000000, 0.0009391700000000 ] - [ 0.0001540600000000, -0.0001060000000000, 0.0009391700000000 ] - [ -0.0016513000000000, 0.0000000000000000, 0.0002450800000000 ] - [ -0.0016406200000000, 0.0014700800000000, 0.0000793600000000 ] - [ -0.0016406200000000, -0.0014700800000000, 0.0000793600000000 ] - [ -0.0032118000000000, 0.0039236400000000, -0.0030703100000000 ] - [ -0.0032118000000000, -0.0039236400000000, -0.0030703100000000 ] - [ -0.0005708800000000, 0.0000000000000000, -0.0003646700000000 ] - [ 0.0000545100000000, -0.0001357400000000, 0.0002831000000000 ] - [ 0.0000545100000000, 0.0001357400000000, 0.0002831000000000 ] - [ 0.0000470100000000, 0.0000000000000000, 0.0001581200000000 ] - [ -0.0002225000000000, 0.0002888400000000, 0.0006950600000000 ] - [ -0.0002225000000000, -0.0002888400000000, 0.0006950600000000 ] - [ -0.0001375500000000, 0.0000000000000000, 0.0003930200000000 ] - [ 0.0012204800000000, -0.0013972200000000, -0.0002482000000000 ] - [ 0.0012204800000000, 0.0013972200000000, -0.0002482000000000 ] - [ 0.0001971200000000, 0.0000000000000000, -0.0004757800000000 ] - [ 0.0100568100000000, 0.0000000000000000, -0.0570257200000000 ] - [ -0.0072280700000000, 0.0010714100000000, 0.0020045300000000 ] - [ -0.0072280700000000, -0.0010714100000000, 0.0020045300000000 ] - [ -0.0038015400000000, 0.0000000000000000, 0.0060522400000000 ] - [ -0.0036861400000000, 0.0000316700000000, 0.0057130200000000 ] - [ -0.0036861400000000, -0.0000316700000000, 0.0057130200000000 ] - [ 0.0071621700000000, 0.0055418100000000, -0.0006892300000000 ] - [ 0.0071621700000000, -0.0055418100000000, -0.0006892300000000 ] - [ 0.0023195000000000, 0.0000000000000000, -0.0059013700000000 ] - [ 0.0036190200000000, -0.0006708300000000, -0.0041081900000000 ] - [ 0.0036190200000000, 0.0006708300000000, -0.0041081900000000 ] - [ 0.0042782300000000, 0.0000000000000000, -0.0049171400000000 ] - [ -0.0036890100000000, 0.0001120600000000, 0.0044984600000000 ] - [ -0.0036890100000000, -0.0001120600000000, 0.0044984600000000 ] - [ -0.0034044200000000, 0.0000000000000000, 0.0052281500000000 ] - [ -0.0037762500000000, 0.0000025700000000, 0.0056408700000000 ] - [ -0.0037762500000000, -0.0000025700000000, 0.0056408700000000 ] - [ -0.0037726700000000, 0.0000000000000000, 0.0057138600000000 ] - [ 0.0035183000000000, 0.0000000000000000, -0.0053952800000000 ] - [ 0.0035681700000000, -0.0007680700000000, -0.0057705700000000 ] - [ 0.0035681700000000, 0.0007680700000000, -0.0057705700000000 ] - [ 0.0039473100000000, 0.0000000000000000, -0.0048105100000000 ] - [ 0.0039804700000000, 0.0003581000000000, -0.0049934400000000 ] - [ 0.0039804700000000, -0.0003581000000000, -0.0049934400000000 ] - [ -0.0156354600000000, 0.0000000000000000, 0.0382567700000000 ] - [ 0.0049011800000000, 0.0002737700000000, -0.0058409300000000 ] - [ 0.0049011800000000, -0.0002737700000000, -0.0058409300000000 ] - [ 0.0042552200000000, 0.0000000000000000, -0.0071955400000000 ] - [ 0.0038301000000000, -0.0000433600000000, -0.0072206800000000 ] - [ 0.0038301000000000, 0.0000433600000000, -0.0072206800000000 ] - [ -0.0021714500000000, 0.0017541700000000, 0.0100872900000000 ] - [ -0.0021714500000000, -0.0017541700000000, 0.0100872900000000 ] - [ -0.0028094600000000, 0.0000000000000000, 0.0080339000000000 ] - [ -0.0039876100000000, 0.0000366400000000, 0.0063783800000000 ] - [ -0.0039876100000000, -0.0000366400000000, 0.0063783800000000 ] - [ -0.0042176300000000, 0.0000000000000000, 0.0065640200000000 ] - [ -0.0040946100000000, 0.0002086000000000, 0.0042467400000000 ] - [ -0.0040946100000000, -0.0002086000000000, 0.0042467400000000 ] - [ -0.0052264400000000, 0.0000000000000000, -0.0007912300000000 ] - [ -0.0063616500000000, 0.0000468200000000, -0.0020165700000000 ] - [ -0.0063616500000000, -0.0000468200000000, -0.0020165700000000 ] - [ -0.0063236700000000, 0.0000000000000000, -0.0019189300000000 ] - [ 0.0059274600000000, 0.0000000000000000, 0.0009186000000000 ] - [ 0.0054407700000000, 0.0019667600000000, 0.0008675100000000 ] - [ 0.0054407700000000, -0.0019667600000000, 0.0008675100000000 ] - [ 0.0060918700000000, 0.0000000000000000, 0.0009139400000000 ] - [ 0.0061634700000000, -0.0002546000000000, 0.0008707900000000 ] - [ 0.0061634700000000, 0.0002546000000000, 0.0008707900000000 ] - [ 0.0036556000000000, 0.0000400300000000, -0.0065955100000000 ] - [ 0.0036556000000000, -0.0000400300000000, -0.0065955100000000 ] - [ 0.0042247500000000, 0.0000000000000000, -0.0062123200000000 ] - [ 0.0039940200000000, 0.0000431700000000, -0.0071160400000000 ] - [ 0.0039940200000000, -0.0000431700000000, -0.0071160400000000 ] - [ 0.0038978500000000, 0.0000000000000000, -0.0072759800000000 ] - [ -0.0036633700000000, 0.0000000000000000, 0.0075809600000000 ] - [ -0.0045506900000000, -0.0004537000000000, 0.0072845100000000 ] - [ -0.0045506900000000, 0.0004537000000000, 0.0072845100000000 ] - [ -0.0040619400000000, 0.0000000000000000, 0.0066606400000000 ] - [ -0.0040523100000000, -0.0000567600000000, 0.0067166300000000 ] - [ -0.0040523100000000, 0.0000567600000000, 0.0067166300000000 ] - [ -0.0061203100000000, 0.0000000000000000, -0.0007918200000000 ] - [ -0.0064751600000000, 0.0003597100000000, -0.0007345200000000 ] - [ -0.0064751600000000, -0.0003597100000000, -0.0007345200000000 ] - [ -0.0062351200000000, 0.0000000000000000, -0.0017602400000000 ] - [ -0.0062602200000000, 0.0000049500000000, -0.0018090200000000 ] - [ -0.0062602200000000, -0.0000049500000000, -0.0018090200000000 ] - [ 0.0071526900000000, -0.0005999700000000, 0.0010992000000000 ] - [ 0.0071526900000000, 0.0005999700000000, 0.0010992000000000 ] - [ 0.0063047700000000, 0.0000000000000000, 0.0015742900000000 ] - [ 0.0058170900000000, 0.0002294800000000, 0.0012753300000000 ] - [ 0.0058170900000000, -0.0002294800000000, 0.0012753300000000 ] - [ 0.0061170900000000, 0.0000000000000000, 0.0014624200000000 ] - [ 0.0031131700000000, 0.0004292600000000, -0.0061679000000000 ] - [ 0.0031131700000000, -0.0004292600000000, -0.0061679000000000 ] - [ 0.0020411100000000, 0.0000000000000000, -0.0062115800000000 ] - [ 0.0021760300000000, 0.0000552000000000, -0.0070658200000000 ] - [ 0.0021760300000000, -0.0000552000000000, -0.0070658200000000 ] - [ 0.0022413600000000, 0.0000000000000000, -0.0069772400000000 ] - [ -0.0011910000000000, 0.0000000000000000, 0.0052672300000000 ] - [ -0.0018277700000000, 0.0001913400000000, 0.0063487400000000 ] - [ -0.0018277700000000, -0.0001913400000000, 0.0063487400000000 ] - [ -0.0032206000000000, 0.0000000000000000, 0.0048817100000000 ] - [ -0.0022794500000000, -0.0001324400000000, 0.0068057800000000 ] - [ -0.0022794500000000, 0.0001324400000000, 0.0068057800000000 ] - [ 0.0017217900000000, 0.0000000000000000, -0.0061586300000000 ] - [ 0.0020180000000000, 0.0000017400000000, -0.0063739700000000 ] - [ 0.0020180000000000, -0.0000017400000000, -0.0063739700000000 ] - [ 0.0022416300000000, 0.0000000000000000, -0.0068630600000000 ] - [ 0.0020609200000000, 0.0000399700000000, -0.0068036000000000 ] - [ 0.0020609200000000, -0.0000399700000000, -0.0068036000000000 ] - [ -0.0020912300000000, -0.0000664100000000, 0.0063468400000000 ] - [ -0.0020912300000000, 0.0000664100000000, 0.0063468400000000 ] - [ -0.0024215300000000, 0.0000000000000000, 0.0062565300000000 ] - [ -0.0015613900000000, -0.0000540100000000, 0.0063316100000000 ] - [ -0.0015613900000000, 0.0000540100000000, 0.0063316100000000 ] - [ -0.0021117700000000, 0.0000000000000000, 0.0067502000000000 ]- atom: 25 displacement: [ 0.0002652158240562, 0.0000000000000000, -0.0099964824096614 ] forces: - [ -0.0022856300000000, 0.0000000000000000, -0.0000641800000000 ] - [ -0.0016703900000000, 0.0017859200000000, -0.0001804500000000 ] - [ -0.0016703900000000, -0.0017859200000000, -0.0001804500000000 ] - [ 0.0002222600000000, 0.0000000000000000, -0.0003529000000000 ] - [ 0.0001696000000000, -0.0000389500000000, -0.0003442100000000 ] - [ 0.0001696000000000, 0.0000389500000000, -0.0003442100000000 ] - [ -0.0002311200000000, 0.0000000000000000, -0.0008795300000000 ] - [ -0.0001515700000000, -0.0001967700000000, -0.0009348000000000 ] - [ -0.0001515700000000, 0.0001967700000000, -0.0009348000000000 ] - [ 0.0016361500000000, 0.0000000000000000, -0.0002423000000000 ] - [ 0.0016277900000000, -0.0015479000000000, -0.0000768600000000 ] - [ 0.0016277900000000, 0.0015479000000000, -0.0000768600000000 ] - [ 0.0032257300000000, -0.0040274600000000, 0.0030824100000000 ] - [ 0.0032257300000000, 0.0040274600000000, 0.0030824100000000 ] - [ 0.0005707300000000, 0.0000000000000000, 0.0003678600000000 ] - [ -0.0000539800000000, 0.0000457400000000, -0.0002798200000000 ] - [ -0.0000539800000000, -0.0000457400000000, -0.0002798200000000 ] - [ -0.0000460500000000, 0.0000000000000000, -0.0001575600000000 ] - [ 0.0002165000000000, -0.0003726700000000, -0.0006911100000000 ] - [ 0.0002165000000000, 0.0003726700000000, -0.0006911100000000 ] - [ 0.0001374100000000, 0.0000000000000000, -0.0003902500000000 ] - [ -0.0012007600000000, 0.0012773000000000, 0.0002146100000000 ] - [ -0.0012007600000000, -0.0012773000000000, 0.0002146100000000 ] - [ -0.0001914100000000, 0.0000000000000000, 0.0004675000000000 ] - [ -0.0184048500000000, 0.0000000000000000, 0.0693752800000000 ] - [ -0.0003474600000000, -0.0011020300000000, 0.0083423500000000 ] - [ -0.0003474600000000, 0.0011020300000000, 0.0083423500000000 ] - [ -0.0038040800000000, 0.0000000000000000, 0.0043071300000000 ] - [ -0.0039185300000000, -0.0000324300000000, 0.0046301200000000 ] - [ -0.0039185300000000, 0.0000324300000000, 0.0046301200000000 ] - [ 0.0004305300000000, -0.0055724800000000, -0.0096816400000000 ] - [ 0.0004305300000000, 0.0055724800000000, -0.0096816400000000 ] - [ 0.0052855800000000, 0.0000000000000000, -0.0044330700000000 ] - [ 0.0039809400000000, 0.0006581000000000, -0.0062214900000000 ] - [ 0.0039809400000000, -0.0006581000000000, -0.0062214900000000 ] - [ 0.0033323100000000, 0.0000000000000000, -0.0054237500000000 ] - [ -0.0039220500000000, -0.0001160700000000, 0.0058393600000000 ] - [ -0.0039220500000000, 0.0001160700000000, 0.0058393600000000 ] - [ -0.0042064000000000, 0.0000000000000000, 0.0051134000000000 ] - [ -0.0038305000000000, -0.0000032200000000, 0.0047015600000000 ] - [ -0.0038305000000000, 0.0000032200000000, 0.0047015600000000 ] - [ -0.0038324400000000, 0.0000000000000000, 0.0046294600000000 ] - [ 0.0040877800000000, 0.0000000000000000, -0.0049434400000000 ] - [ 0.0040369600000000, 0.0007655400000000, -0.0045680500000000 ] - [ 0.0040369600000000, -0.0007655400000000, -0.0045680500000000 ] - [ 0.0036600600000000, 0.0000000000000000, -0.0055288500000000 ] - [ 0.0036277400000000, -0.0003528700000000, -0.0053478900000000 ] - [ 0.0036277400000000, 0.0003528700000000, -0.0053478900000000 ] - [ 0.0245917900000000, 0.0000000000000000, -0.0538648900000000 ] - [ 0.0031109300000000, -0.0002855000000000, -0.0079190400000000 ] - [ 0.0031109300000000, 0.0002855000000000, -0.0079190400000000 ] - [ 0.0037645600000000, 0.0000000000000000, -0.0065747700000000 ] - [ 0.0041802300000000, 0.0000359000000000, -0.0065431000000000 ] - [ 0.0041802300000000, -0.0000359000000000, -0.0065431000000000 ] - [ -0.0059211500000000, -0.0018405300000000, 0.0036478000000000 ] - [ -0.0059211500000000, 0.0018405300000000, 0.0036478000000000 ] - [ -0.0052120900000000, 0.0000000000000000, 0.0057172000000000 ] - [ -0.0040246900000000, -0.0000437100000000, 0.0073778900000000 ] - [ -0.0040246900000000, 0.0000437100000000, 0.0073778900000000 ] - [ -0.0037966900000000, 0.0000000000000000, 0.0071954100000000 ] - [ -0.0083359500000000, -0.0001966800000000, -0.0072987300000000 ] - [ -0.0083359500000000, 0.0001966800000000, -0.0072987300000000 ] - [ -0.0071671900000000, 0.0000000000000000, -0.0022652900000000 ] - [ -0.0060290600000000, -0.0000531100000000, -0.0010457600000000 ] - [ -0.0060290600000000, 0.0000531100000000, -0.0010457600000000 ] - [ -0.0060661300000000, 0.0000000000000000, -0.0011375000000000 ] - [ 0.0064662400000000, 0.0000000000000000, 0.0021348300000000 ] - [ 0.0069536900000000, -0.0019782100000000, 0.0021731700000000 ] - [ 0.0069536900000000, 0.0019782100000000, 0.0021731700000000 ] - [ 0.0062966200000000, 0.0000000000000000, 0.0021358100000000 ] - [ 0.0062264400000000, 0.0002450300000000, 0.0021818600000000 ] - [ 0.0062264400000000, -0.0002450300000000, 0.0021818600000000 ] - [ 0.0043553800000000, -0.0000451700000000, -0.0071653700000000 ] - [ 0.0043553800000000, 0.0000451700000000, -0.0071653700000000 ] - [ 0.0037909300000000, 0.0000000000000000, -0.0075455900000000 ] - [ 0.0040184300000000, -0.0000495300000000, -0.0066460500000000 ] - [ 0.0040184300000000, 0.0000495300000000, -0.0066460500000000 ] - [ 0.0041123600000000, 0.0000000000000000, -0.0064875700000000 ] - [ -0.0043551800000000, 0.0000000000000000, 0.0061762000000000 ] - [ -0.0034598000000000, 0.0004471100000000, 0.0064775600000000 ] - [ -0.0034598000000000, -0.0004471100000000, 0.0064775600000000 ] - [ -0.0039504200000000, 0.0000000000000000, 0.0070983500000000 ] - [ -0.0039601100000000, 0.0000486300000000, 0.0070435600000000 ] - [ -0.0039601100000000, -0.0000486300000000, 0.0070435600000000 ] - [ -0.0062643300000000, 0.0000000000000000, -0.0022589200000000 ] - [ -0.0059117800000000, -0.0003688000000000, -0.0023149500000000 ] - [ -0.0059117800000000, 0.0003688000000000, -0.0023149500000000 ] - [ -0.0061533800000000, 0.0000000000000000, -0.0012958000000000 ] - [ -0.0061295900000000, -0.0000111400000000, -0.0012490500000000 ] - [ -0.0061295900000000, 0.0000111400000000, -0.0012490500000000 ] - [ 0.0052359200000000, 0.0005933300000000, 0.0019588000000000 ] - [ 0.0052359200000000, -0.0005933300000000, 0.0019588000000000 ] - [ 0.0060840000000000, 0.0000000000000000, 0.0014796700000000 ] - [ 0.0065655600000000, -0.0002314200000000, 0.0017773500000000 ] - [ 0.0065655600000000, 0.0002314200000000, 0.0017773500000000 ] - [ 0.0062715000000000, 0.0000000000000000, 0.0015938400000000 ] - [ 0.0009596200000000, -0.0004419500000000, -0.0068402800000000 ] - [ 0.0009596200000000, 0.0004419500000000, -0.0068402800000000 ] - [ 0.0020431500000000, 0.0000000000000000, -0.0068066200000000 ] - [ 0.0019086400000000, -0.0000473200000000, -0.0059607200000000 ] - [ 0.0019086400000000, 0.0000473200000000, -0.0059607200000000 ] - [ 0.0018454200000000, 0.0000000000000000, -0.0060475500000000 ] - [ -0.0028898800000000, 0.0000000000000000, 0.0077031400000000 ] - [ -0.0022550800000000, -0.0001861700000000, 0.0066737700000000 ] - [ -0.0022550800000000, 0.0001861700000000, 0.0066737700000000 ] - [ -0.0008892900000000, 0.0000000000000000, 0.0081123100000000 ] - [ -0.0018078200000000, 0.0001361200000000, 0.0062225100000000 ] - [ -0.0018078200000000, -0.0001361200000000, 0.0062225100000000 ] - [ 0.0023609800000000, 0.0000000000000000, -0.0068564400000000 ] - [ 0.0020736900000000, 0.0000113800000000, -0.0066438700000000 ] - [ 0.0020736900000000, -0.0000113800000000, -0.0066438700000000 ] - [ 0.0018460000000000, 0.0000000000000000, -0.0061598000000000 ] - [ 0.0020214000000000, -0.0000348000000000, -0.0062204700000000 ] - [ 0.0020214000000000, 0.0000348000000000, -0.0062204700000000 ] - [ -0.0019903900000000, 0.0000724700000000, 0.0066753000000000 ] - [ -0.0019903900000000, -0.0000724700000000, 0.0066753000000000 ] - [ -0.0016636200000000, 0.0000000000000000, 0.0067636400000000 ] - [ -0.0025172400000000, 0.0000598000000000, 0.0066904300000000 ] - [ -0.0025172400000000, -0.0000598000000000, 0.0066904300000000 ] - [ -0.0019712800000000, 0.0000000000000000, 0.0062721200000000 ]- atom: 49 displacement: [ 0.0099999415218280, 0.0000000000000000, 0.0000341988306921 ] forces: - [ -0.0009201500000000, 0.0000000000000000, 0.0002943200000000 ] - [ -0.0016453200000000, 0.0008078500000000, 0.0006981200000000 ] - [ -0.0016453200000000, -0.0008078500000000, 0.0006981200000000 ] - [ -0.0000289900000000, 0.0000000000000000, 0.0000036700000000 ] - [ -0.0000227500000000, -0.0000447300000000, 0.0000109000000000 ] - [ -0.0000227500000000, 0.0000447300000000, 0.0000109000000000 ] - [ -0.0003020600000000, 0.0000000000000000, -0.0006987400000000 ] - [ -0.0002096400000000, -0.0002896600000000, -0.0008147800000000 ] - [ -0.0002096400000000, 0.0002896600000000, -0.0008147800000000 ] - [ -0.0002837500000000, 0.0000000000000000, 0.0000367100000000 ] - [ -0.0002873900000000, 0.0002531800000000, 0.0001043600000000 ] - [ -0.0002873900000000, -0.0002531800000000, 0.0001043600000000 ] - [ 0.0024295900000000, -0.0025204900000000, 0.0005548500000000 ] - [ 0.0024295900000000, 0.0025204900000000, 0.0005548500000000 ] - [ -0.0000060600000000, 0.0000000000000000, -0.0000207300000000 ] - [ -0.0000100600000000, -0.0000492100000000, 0.0000171100000000 ] - [ -0.0000100600000000, 0.0000492100000000, 0.0000171100000000 ] - [ 0.0000262800000000, 0.0000000000000000, -0.0000688000000000 ] - [ 0.0001930100000000, 0.0002829800000000, 0.0004605500000000 ] - [ 0.0001930100000000, -0.0002829800000000, 0.0004605500000000 ] - [ 0.0002260400000000, 0.0000000000000000, -0.0000613100000000 ] - [ -0.0005306600000000, -0.0002033700000000, -0.0009448700000000 ] - [ -0.0005306600000000, 0.0002033700000000, -0.0009448700000000 ] - [ -0.0000474700000000, 0.0000000000000000, 0.0000897600000000 ] - [ 0.0113309500000000, 0.0000000000000000, -0.0142179400000000 ] - [ -0.0022802500000000, -0.0003292000000000, 0.0061132700000000 ] - [ -0.0022802500000000, 0.0003292000000000, 0.0061132700000000 ] - [ -0.0035314600000000, 0.0000000000000000, 0.0054255200000000 ] - [ -0.0036314900000000, -0.0000782600000000, 0.0049978700000000 ] - [ -0.0036314900000000, 0.0000782600000000, 0.0049978700000000 ] - [ 0.0072065800000000, 0.0014249300000000, -0.0032465100000000 ] - [ 0.0072065800000000, -0.0014249300000000, -0.0032465100000000 ] - [ 0.0066044400000000, 0.0000000000000000, -0.0038903500000000 ] - [ 0.0039668700000000, -0.0000188100000000, -0.0051477400000000 ] - [ 0.0039668700000000, 0.0000188100000000, -0.0051477400000000 ] - [ 0.0041640700000000, 0.0000000000000000, -0.0053722500000000 ] - [ -0.0046717800000000, 0.0013912600000000, 0.0047955800000000 ] - [ -0.0046717800000000, -0.0013912600000000, 0.0047955800000000 ] - [ -0.0040547700000000, 0.0000000000000000, 0.0053841400000000 ] - [ -0.0039448600000000, 0.0000414600000000, 0.0051536800000000 ] - [ -0.0039448600000000, -0.0000414600000000, 0.0051536800000000 ] - [ -0.0039885400000000, 0.0000000000000000, 0.0050570200000000 ] - [ 0.0025187400000000, 0.0000000000000000, -0.0048559300000000 ] - [ 0.0030006400000000, -0.0010000400000000, -0.0057386300000000 ] - [ 0.0030006400000000, 0.0010000400000000, -0.0057386300000000 ] - [ 0.0037039400000000, 0.0000000000000000, -0.0052287100000000 ] - [ 0.0037195900000000, 0.0000228300000000, -0.0052185300000000 ] - [ 0.0037195900000000, -0.0000228300000000, -0.0052185300000000 ] - [ -0.0432591300000000, 0.0000000000000000, 0.0038903500000000 ] - [ 0.0029837600000000, 0.0010047100000000, -0.0074595800000000 ] - [ 0.0029837600000000, -0.0010047100000000, -0.0074595800000000 ] - [ 0.0039615400000000, 0.0000000000000000, -0.0069359200000000 ] - [ 0.0038987400000000, 0.0000662700000000, -0.0068277800000000 ] - [ 0.0038987400000000, -0.0000662700000000, -0.0068277800000000 ] - [ -0.0006586700000000, 0.0035545200000000, 0.0056621800000000 ] - [ -0.0006586700000000, -0.0035545200000000, 0.0056621800000000 ] - [ -0.0047776000000000, 0.0000000000000000, 0.0063441600000000 ] - [ -0.0040864400000000, -0.0000400100000000, 0.0068592700000000 ] - [ -0.0040864400000000, 0.0000400100000000, 0.0068592700000000 ] - [ -0.0041758300000000, 0.0000000000000000, 0.0069660100000000 ] - [ -0.0071815900000000, -0.0021438700000000, 0.0033909500000000 ] - [ -0.0071815900000000, 0.0021438700000000, 0.0033909500000000 ] - [ -0.0065250700000000, 0.0000000000000000, -0.0017198100000000 ] - [ -0.0061827800000000, -0.0000715700000000, -0.0016539400000000 ] - [ -0.0061827800000000, 0.0000715700000000, -0.0016539400000000 ] - [ -0.0062293500000000, 0.0000000000000000, -0.0014413000000000 ] - [ 0.0080184400000000, 0.0000000000000000, 0.0026271900000000 ] - [ 0.0087594400000000, -0.0036499100000000, 0.0017750900000000 ] - [ 0.0087594400000000, 0.0036499100000000, 0.0017750900000000 ] - [ 0.0061839300000000, 0.0000000000000000, 0.0014566100000000 ] - [ 0.0061989200000000, -0.0000665500000000, 0.0013744400000000 ] - [ 0.0061989200000000, 0.0000665500000000, 0.0013744400000000 ] - [ 0.0048053800000000, -0.0005115000000000, -0.0067960500000000 ] - [ 0.0048053800000000, 0.0005115000000000, -0.0067960500000000 ] - [ 0.0049391300000000, 0.0000000000000000, -0.0067961000000000 ] - [ 0.0040710200000000, -0.0000120500000000, -0.0068530400000000 ] - [ 0.0040710200000000, 0.0000120500000000, -0.0068530400000000 ] - [ 0.0040682700000000, 0.0000000000000000, -0.0068711000000000 ] - [ 0.0009646200000000, 0.0000000000000000, 0.0088470200000000 ] - [ -0.0040858300000000, -0.0001204000000000, 0.0067458100000000 ] - [ -0.0040858300000000, 0.0001204000000000, 0.0067458100000000 ] - [ -0.0039383200000000, 0.0000000000000000, 0.0069121100000000 ] - [ -0.0039338400000000, 0.0000265400000000, 0.0069263300000000 ] - [ -0.0039338400000000, -0.0000265400000000, 0.0069263300000000 ] - [ -0.0059304000000000, 0.0000000000000000, -0.0013274200000000 ] - [ -0.0054063200000000, 0.0001236400000000, -0.0015762500000000 ] - [ -0.0054063200000000, -0.0001236400000000, -0.0015762500000000 ] - [ -0.0061344200000000, 0.0000000000000000, -0.0014898400000000 ] - [ -0.0061493100000000, 0.0000102500000000, -0.0014861400000000 ] - [ -0.0061493100000000, -0.0000102500000000, -0.0014861400000000 ] - [ 0.0088934400000000, -0.0015650100000000, -0.0001974100000000 ] - [ 0.0088934400000000, 0.0015650100000000, -0.0001974100000000 ] - [ 0.0062477300000000, 0.0000000000000000, 0.0015165600000000 ] - [ 0.0061903800000000, 0.0000130300000000, 0.0015489900000000 ] - [ 0.0061903800000000, -0.0000130300000000, 0.0015489900000000 ] - [ 0.0062387200000000, 0.0000000000000000, 0.0016003500000000 ] - [ 0.0027334800000000, 0.0006566800000000, -0.0071094500000000 ] - [ 0.0027334800000000, -0.0006566800000000, -0.0071094500000000 ] - [ 0.0020456000000000, 0.0000000000000000, -0.0065478500000000 ] - [ 0.0020292300000000, 0.0000375900000000, -0.0063003600000000 ] - [ 0.0020292300000000, -0.0000375900000000, -0.0063003600000000 ] - [ 0.0018753200000000, 0.0000000000000000, -0.0063037000000000 ] - [ -0.0020172200000000, 0.0000000000000000, 0.0043228700000000 ] - [ -0.0023291700000000, -0.0000674400000000, 0.0066718800000000 ] - [ -0.0023291700000000, 0.0000674400000000, 0.0066718800000000 ] - [ -0.0023924000000000, 0.0000000000000000, 0.0066265600000000 ] - [ -0.0022762900000000, 0.0004286400000000, 0.0069953100000000 ] - [ -0.0022762900000000, -0.0004286400000000, 0.0069953100000000 ] - [ 0.0021211200000000, 0.0000000000000000, -0.0065861700000000 ] - [ 0.0022602000000000, 0.0002336900000000, -0.0065172100000000 ] - [ 0.0022602000000000, -0.0002336900000000, -0.0065172100000000 ] - [ 0.0021855400000000, 0.0000000000000000, -0.0066999300000000 ] - [ 0.0021395200000000, 0.0002089400000000, -0.0067222800000000 ] - [ 0.0021395200000000, -0.0002089400000000, -0.0067222800000000 ] - [ -0.0016798300000000, 0.0000053700000000, 0.0064934100000000 ] - [ -0.0016798300000000, -0.0000053700000000, 0.0064934100000000 ] - [ -0.0015979900000000, 0.0000000000000000, 0.0068651600000000 ] - [ -0.0019480200000000, -0.0000201900000000, 0.0064750900000000 ] - [ -0.0019480200000000, 0.0000201900000000, 0.0064750900000000 ] - [ -0.0019384600000000, 0.0000000000000000, 0.0064388200000000 ]- atom: 49 displacement: [ -0.0099999415218280, 0.0000000000000000, -0.0000341988306921 ] forces: - [ 0.0009167200000000, 0.0000000000000000, -0.0002945000000000 ] - [ 0.0016475500000000, -0.0009035200000000, -0.0006916500000000 ] - [ 0.0016475500000000, 0.0009035200000000, -0.0006916500000000 ] - [ 0.0000286500000000, 0.0000000000000000, -0.0000030700000000 ] - [ 0.0000223300000000, -0.0000439100000000, -0.0000101500000000 ] - [ 0.0000223300000000, 0.0000439100000000, -0.0000101500000000 ] - [ 0.0003007700000000, 0.0000000000000000, 0.0007034500000000 ] - [ 0.0002084300000000, 0.0001966700000000, 0.0008115500000000 ] - [ 0.0002084300000000, -0.0001966700000000, 0.0008115500000000 ] - [ 0.0002809400000000, 0.0000000000000000, -0.0000376000000000 ] - [ 0.0002835800000000, -0.0003408800000000, -0.0001051700000000 ] - [ 0.0002835800000000, 0.0003408800000000, -0.0001051700000000 ] - [ -0.0022906900000000, 0.0022298400000000, -0.0004911200000000 ] - [ -0.0022906900000000, -0.0022298400000000, -0.0004911200000000 ] - [ 0.0000129800000000, 0.0000000000000000, 0.0000219200000000 ] - [ 0.0000100300000000, -0.0000393500000000, -0.0000164000000000 ] - [ 0.0000100300000000, 0.0000393500000000, -0.0000164000000000 ] - [ -0.0000259400000000, 0.0000000000000000, 0.0000688600000000 ] - [ -0.0001916300000000, -0.0003711700000000, -0.0004560900000000 ] - [ -0.0001916300000000, 0.0003711700000000, -0.0004560900000000 ] - [ -0.0002246400000000, 0.0000000000000000, 0.0000608000000000 ] - [ 0.0005312300000000, 0.0001119900000000, 0.0009471600000000 ] - [ 0.0005312300000000, -0.0001119900000000, 0.0009471600000000 ] - [ 0.0000481900000000, 0.0000000000000000, -0.0000881800000000 ] - [ -0.0189535100000000, 0.0000000000000000, 0.0248944200000000 ] - [ -0.0053295400000000, 0.0003291300000000, 0.0042335900000000 ] - [ -0.0053295400000000, -0.0003291300000000, 0.0042335900000000 ] - [ -0.0040716200000000, 0.0000000000000000, 0.0049231300000000 ] - [ -0.0039736100000000, 0.0000765200000000, 0.0053419700000000 ] - [ -0.0039736100000000, -0.0000765200000000, 0.0053419700000000 ] - [ 0.0002810600000000, -0.0015988100000000, -0.0072039300000000 ] - [ 0.0002810600000000, 0.0015988100000000, -0.0072039300000000 ] - [ 0.0009985700000000, 0.0000000000000000, -0.0064508700000000 ] - [ 0.0036403800000000, 0.0000181600000000, -0.0051902600000000 ] - [ 0.0036403800000000, -0.0000181600000000, -0.0051902600000000 ] - [ 0.0034431800000000, 0.0000000000000000, -0.0049680800000000 ] - [ -0.0029395900000000, -0.0013767300000000, 0.0055394100000000 ] - [ -0.0029395900000000, 0.0013767300000000, 0.0055394100000000 ] - [ -0.0035430600000000, 0.0000000000000000, 0.0049596400000000 ] - [ -0.0036620300000000, -0.0000419500000000, 0.0051870500000000 ] - [ -0.0036620300000000, 0.0000419500000000, 0.0051870500000000 ] - [ -0.0036175900000000, 0.0000000000000000, 0.0052840400000000 ] - [ 0.0050846500000000, 0.0000000000000000, -0.0054835800000000 ] - [ 0.0046040700000000, 0.0009904200000000, -0.0046069200000000 ] - [ 0.0046040700000000, -0.0009904200000000, -0.0046069200000000 ] - [ 0.0039014500000000, 0.0000000000000000, -0.0051111100000000 ] - [ 0.0038868500000000, -0.0000231000000000, -0.0051206400000000 ] - [ 0.0038868500000000, 0.0000231000000000, -0.0051206400000000 ] - [ 0.0512977500000000, 0.0000000000000000, -0.0178693000000000 ] - [ 0.0050329000000000, -0.0010240000000000, -0.0063011300000000 ] - [ 0.0050329000000000, 0.0010240000000000, -0.0063011300000000 ] - [ 0.0040506000000000, 0.0000000000000000, -0.0068270900000000 ] - [ 0.0041129800000000, -0.0000731900000000, -0.0069337200000000 ] - [ 0.0041129800000000, 0.0000731900000000, -0.0069337200000000 ] - [ -0.0074051500000000, -0.0036216500000000, 0.0081174200000000 ] - [ -0.0074051500000000, 0.0036216500000000, 0.0081174200000000 ] - [ -0.0032321000000000, 0.0000000000000000, 0.0074133800000000 ] - [ -0.0039262100000000, 0.0000323700000000, 0.0069008500000000 ] - [ -0.0039262100000000, -0.0000323700000000, 0.0069008500000000 ] - [ -0.0038366900000000, 0.0000000000000000, 0.0067934500000000 ] - [ -0.0052221000000000, 0.0021248300000000, -0.0064430800000000 ] - [ -0.0052221000000000, -0.0021248300000000, -0.0064430800000000 ] - [ -0.0058640900000000, 0.0000000000000000, -0.0013375500000000 ] - [ -0.0062068600000000, 0.0000640100000000, -0.0014032300000000 ] - [ -0.0062068600000000, -0.0000640100000000, -0.0014032300000000 ] - [ -0.0061599300000000, 0.0000000000000000, -0.0016133300000000 ] - [ 0.0043311500000000, 0.0000000000000000, 0.0003982700000000 ] - [ 0.0036291300000000, 0.0036443500000000, 0.0012801200000000 ] - [ 0.0036291300000000, -0.0036443500000000, 0.0012801200000000 ] - [ 0.0062048300000000, 0.0000000000000000, 0.0015971200000000 ] - [ 0.0061904800000000, 0.0000591300000000, 0.0016796400000000 ] - [ 0.0061904800000000, -0.0000591300000000, 0.0016796400000000 ] - [ 0.0032097900000000, 0.0005000700000000, -0.0069657300000000 ] - [ 0.0032097900000000, -0.0005000700000000, -0.0069657300000000 ] - [ 0.0030762700000000, 0.0000000000000000, -0.0069614700000000 ] - [ 0.0039411500000000, 0.0000048800000000, -0.0069080900000000 ] - [ 0.0039411500000000, -0.0000048800000000, -0.0069080900000000 ] - [ 0.0039435900000000, 0.0000000000000000, -0.0068899200000000 ] - [ -0.0088983800000000, 0.0000000000000000, 0.0049478100000000 ] - [ -0.0039348900000000, 0.0001066300000000, 0.0070126800000000 ] - [ -0.0039348900000000, -0.0001066300000000, 0.0070126800000000 ] - [ -0.0040730800000000, 0.0000000000000000, 0.0068476300000000 ] - [ -0.0040780000000000, -0.0000336200000000, 0.0068340900000000 ] - [ -0.0040780000000000, 0.0000336200000000, 0.0068340900000000 ] - [ -0.0064538300000000, 0.0000000000000000, -0.0017247600000000 ] - [ -0.0069819600000000, -0.0001241800000000, -0.0014780200000000 ] - [ -0.0069819600000000, 0.0001241800000000, -0.0014780200000000 ] - [ -0.0062542300000000, 0.0000000000000000, -0.0015651100000000 ] - [ -0.0062401300000000, -0.0000166200000000, -0.0015703300000000 ] - [ -0.0062401300000000, 0.0000166200000000, -0.0015703300000000 ] - [ 0.0035214100000000, 0.0015403400000000, 0.0032249600000000 ] - [ 0.0035214100000000, -0.0015403400000000, 0.0032249600000000 ] - [ 0.0061400600000000, 0.0000000000000000, 0.0015396200000000 ] - [ 0.0061989200000000, -0.0000192800000000, 0.0015068200000000 ] - [ 0.0061989200000000, 0.0000192800000000, 0.0015068200000000 ] - [ 0.0061499500000000, 0.0000000000000000, 0.0014542800000000 ] - [ 0.0013573900000000, -0.0006441300000000, -0.0059203400000000 ] - [ 0.0013573900000000, 0.0006441300000000, -0.0059203400000000 ] - [ 0.0020415100000000, 0.0000000000000000, -0.0064722500000000 ] - [ 0.0020535800000000, -0.0000325700000000, -0.0067211400000000 ] - [ 0.0020535800000000, 0.0000325700000000, -0.0067211400000000 ] - [ 0.0022094700000000, 0.0000000000000000, -0.0067153700000000 ] - [ -0.0020837400000000, 0.0000000000000000, 0.0086752500000000 ] - [ -0.0017552400000000, 0.0000737800000000, 0.0063520400000000 ] - [ -0.0017552400000000, -0.0000737800000000, 0.0063520400000000 ] - [ -0.0016955600000000, 0.0000000000000000, 0.0063919600000000 ] - [ -0.0018065600000000, -0.0004224600000000, 0.0060283400000000 ] - [ -0.0018065600000000, 0.0004224600000000, 0.0060283400000000 ] - [ 0.0019625700000000, 0.0000000000000000, -0.0064346200000000 ] - [ 0.0018206600000000, -0.0002284500000000, -0.0065054000000000 ] - [ 0.0018206600000000, 0.0002284500000000, -0.0065054000000000 ] - [ 0.0019012500000000, 0.0000000000000000, -0.0063218400000000 ] - [ 0.0019437100000000, -0.0002014700000000, -0.0063023700000000 ] - [ 0.0019437100000000, 0.0002014700000000, -0.0063023700000000 ] - [ -0.0024022600000000, -0.0000024500000000, 0.0065281100000000 ] - [ -0.0024022600000000, 0.0000024500000000, 0.0065281100000000 ] - [ -0.0024848100000000, 0.0000000000000000, 0.0061565000000000 ] - [ -0.0021336900000000, 0.0000258000000000, 0.0065473100000000 ] - [ -0.0021336900000000, -0.0000258000000000, 0.0065473100000000 ] - [ -0.0021473100000000, 0.0000000000000000, 0.0065816800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000010400000000, 0.0006836000000000, -0.0000008000000000 ] - [ 0.0011455500000000, -0.0010732200000000, -0.0008379200000000 ] - [ -0.0011418800000000, -0.0009874200000000, 0.0008286200000000 ] - [ -0.0000001700000000, -0.0000863600000000, 0.0000005700000000 ] - [ -0.0000000100000000, -0.0000059700000000, 0.0000015900000000 ] - [ -0.0000004900000000, 0.0000825300000000, -0.0000000900000000 ] - [ -0.0000001600000000, 0.0002244100000000, -0.0000033800000000 ] - [ 0.0002525200000000, -0.0000054200000000, 0.0008902800000000 ] - [ -0.0002500800000000, 0.0000820200000000, -0.0008831500000000 ] - [ -0.0000021900000000, 0.0000311500000000, 0.0000015400000000 ] - [ 0.0000378100000000, -0.0000958000000000, -0.0000678100000000 ] - [ -0.0000428300000000, -0.0000102900000000, 0.0000699800000000 ] - [ -0.0029715400000000, 0.0036353500000000, -0.0007273700000000 ] - [ 0.0032230600000000, 0.0039398000000000, 0.0008016200000000 ] - [ -0.0000055500000000, -0.0007308400000000, -0.0000019300000000 ] - [ 0.0000129100000000, 0.0000126900000000, -0.0000162500000000 ] - [ -0.0000132800000000, 0.0001012600000000, 0.0000173500000000 ] - [ -0.0000000600000000, -0.0001082700000000, 0.0000001500000000 ] - [ -0.0001223600000000, 0.0000998300000000, -0.0003507300000000 ] - [ 0.0001206200000000, 0.0001889300000000, 0.0003501700000000 ] - [ -0.0000006600000000, -0.0004502200000000, 0.0000001200000000 ] - [ 0.0007979400000000, 0.0003571800000000, 0.0014610100000000 ] - [ -0.0008004700000000, 0.0004494600000000, -0.0014661000000000 ] - [ -0.0000004600000000, -0.0005081200000000, -0.0000003600000000 ] - [ -0.0037769000000000, 0.0069180700000000, 0.0051303700000000 ] - [ -0.0032725900000000, -0.0016995200000000, 0.0048994300000000 ] - [ -0.0043334400000000, -0.0017057500000000, 0.0054314500000000 ] - [ -0.0038016500000000, 0.0001359600000000, 0.0051746500000000 ] - [ -0.0037616600000000, -0.0000885100000000, 0.0052112600000000 ] - [ -0.0038440500000000, -0.0000875500000000, 0.0051300200000000 ] - [ 0.0032156800000000, 0.0020932900000000, -0.0034592800000000 ] - [ 0.0042315700000000, 0.0022767000000000, -0.0070308100000000 ] - [ 0.0038026700000000, -0.0049383900000000, -0.0051692200000000 ] - [ 0.0037972300000000, 0.0001069100000000, -0.0051282800000000 ] - [ 0.0038111800000000, 0.0001080000000000, -0.0052083300000000 ] - [ 0.0038046100000000, -0.0003335600000000, -0.0051703100000000 ] - [ -0.0039318800000000, 0.0003216400000000, 0.0051254800000000 ] - [ -0.0036710500000000, 0.0003295600000000, 0.0052173200000000 ] - [ -0.0038018300000000, -0.0002668900000000, 0.0051698600000000 ] - [ -0.0038016600000000, 0.0000584400000000, 0.0051236600000000 ] - [ -0.0038046300000000, 0.0000594100000000, 0.0052169200000000 ] - [ -0.0038025300000000, -0.0001315200000000, 0.0051712400000000 ] - [ 0.0038025700000000, 0.0012174600000000, -0.0051745400000000 ] - [ 0.0034892300000000, -0.0009912600000000, -0.0056303600000000 ] - [ 0.0041187200000000, -0.0009920400000000, -0.0047135500000000 ] - [ 0.0038024200000000, 0.0000671100000000, -0.0051693700000000 ] - [ 0.0037732900000000, -0.0000349900000000, -0.0052225500000000 ] - [ 0.0038326500000000, -0.0000350000000000, -0.0051159600000000 ] - [ 0.0039665000000000, -0.0414682600000000, -0.0067825300000000 ] - [ 0.0029857500000000, 0.0035988800000000, -0.0074068800000000 ] - [ 0.0050107400000000, 0.0035519500000000, -0.0063620500000000 ] - [ 0.0040061500000000, -0.0000946600000000, -0.0068817300000000 ] - [ 0.0039362100000000, 0.0000727400000000, -0.0068777400000000 ] - [ 0.0040752900000000, 0.0000795100000000, -0.0068842800000000 ] - [ -0.0004319200000000, 0.0024964800000000, 0.0056027100000000 ] - [ -0.0076161500000000, 0.0025111100000000, 0.0081661900000000 ] - [ -0.0040066700000000, 0.0016895600000000, 0.0068830900000000 ] - [ -0.0040429400000000, -0.0000309900000000, 0.0068800900000000 ] - [ -0.0039701100000000, -0.0000234100000000, 0.0068793200000000 ] - [ -0.0040067700000000, 0.0000838900000000, 0.0068795600000000 ] - [ -0.0063754500000000, 0.0020401300000000, -0.0084294300000000 ] - [ -0.0060027500000000, 0.0020471100000000, 0.0054399500000000 ] - [ -0.0061940000000000, 0.0005392800000000, -0.0015250100000000 ] - [ -0.0062310800000000, 0.0000023500000000, -0.0014668700000000 ] - [ -0.0061584800000000, 0.0000097800000000, -0.0015910400000000 ] - [ -0.0061945900000000, 0.0000496600000000, -0.0015276300000000 ] - [ 0.0061995100000000, -0.0020678400000000, 0.0015367500000000 ] - [ 0.0026199300000000, 0.0063925300000000, 0.0013011000000000 ] - [ 0.0097365200000000, 0.0063583600000000, 0.0017537500000000 ] - [ 0.0061940300000000, -0.0000484300000000, 0.0015262300000000 ] - [ 0.0062010700000000, 0.0000361600000000, 0.0015459900000000 ] - [ 0.0061876700000000, 0.0000441400000000, 0.0015065200000000 ] - [ 0.0045104300000000, -0.0000590700000000, -0.0066439800000000 ] - [ 0.0035001000000000, -0.0000557500000000, -0.0071153800000000 ] - [ 0.0040041900000000, 0.0010862100000000, -0.0068792600000000 ] - [ 0.0040147500000000, -0.0000151700000000, -0.0068694800000000 ] - [ 0.0039975100000000, -0.0000082700000000, -0.0068916300000000 ] - [ 0.0040061000000000, 0.0000477000000000, -0.0068806800000000 ] - [ -0.0040174200000000, -0.0011214100000000, 0.0068774600000000 ] - [ -0.0041233800000000, -0.0001457000000000, 0.0068499300000000 ] - [ -0.0038961900000000, -0.0001299300000000, 0.0069109100000000 ] - [ -0.0040058300000000, -0.0000462100000000, 0.0068794900000000 ] - [ -0.0039761900000000, 0.0000292000000000, 0.0068849000000000 ] - [ -0.0040359400000000, 0.0000364900000000, 0.0068749600000000 ] - [ -0.0061942600000000, -0.0001706800000000, -0.0015264800000000 ] - [ -0.0066075500000000, 0.0000257500000000, -0.0016502000000000 ] - [ -0.0057845700000000, 0.0000323000000000, -0.0014041300000000 ] - [ -0.0061945300000000, -0.0000516400000000, -0.0015276500000000 ] - [ -0.0062062300000000, 0.0000176900000000, -0.0015215100000000 ] - [ -0.0061836700000000, 0.0000243900000000, -0.0015349000000000 ] - [ 0.0039906000000000, 0.0010535900000000, 0.0028996600000000 ] - [ 0.0084114700000000, 0.0010628000000000, 0.0001400100000000 ] - [ 0.0061955200000000, 0.0002387000000000, 0.0015278100000000 ] - [ 0.0062114300000000, -0.0000175900000000, 0.0015656500000000 ] - [ 0.0061775100000000, -0.0000114700000000, 0.0014892300000000 ] - [ 0.0061943400000000, 0.0000341200000000, 0.0015272100000000 ] - [ 0.0021645800000000, -0.0000673600000000, -0.0065943700000000 ] - [ 0.0019298000000000, -0.0000859700000000, -0.0064401500000000 ] - [ 0.0020424100000000, 0.0001091100000000, -0.0065092500000000 ] - [ 0.0021255500000000, -0.0000638900000000, -0.0063248000000000 ] - [ 0.0019557300000000, -0.0000705500000000, -0.0066978400000000 ] - [ 0.0020435600000000, 0.0002558100000000, -0.0065109200000000 ] - [ -0.0020444100000000, -0.0001139400000000, 0.0064984100000000 ] - [ -0.0018307800000000, 0.0002376100000000, 0.0063606600000000 ] - [ -0.0022505800000000, 0.0002329100000000, 0.0066631900000000 ] - [ -0.0020456700000000, -0.0005895200000000, 0.0065090600000000 ] - [ -0.0023359500000000, 0.0006115700000000, 0.0071229000000000 ] - [ -0.0017486900000000, 0.0006042900000000, 0.0059020900000000 ] - [ 0.0020443000000000, -0.0003657900000000, -0.0065103000000000 ] - [ 0.0023397000000000, 0.0003275400000000, -0.0064829900000000 ] - [ 0.0017442100000000, 0.0003216700000000, -0.0065402500000000 ] - [ 0.0020431500000000, -0.0001371500000000, -0.0065107900000000 ] - [ 0.0021959400000000, 0.0001602500000000, -0.0066753600000000 ] - [ 0.0018868100000000, 0.0001551600000000, -0.0063470300000000 ] - [ -0.0020357600000000, -0.0000264900000000, 0.0065844500000000 ] - [ -0.0020470000000000, -0.0000348300000000, 0.0064391400000000 ] - [ -0.0020455600000000, 0.0005845300000000, 0.0065090500000000 ] - [ -0.0019846600000000, -0.0000358500000000, 0.0065165500000000 ] - [ -0.0020957900000000, -0.0000409000000000, 0.0065047200000000 ] - [ -0.0020426100000000, 0.0000918400000000, 0.0065096300000000 ]- atom: 49 displacement: [ -0.0002652158240562, 0.0000000000000000, 0.0099964824096614 ] forces: - [ -0.0001610900000000, 0.0000000000000000, 0.0005216300000000 ] - [ -0.0000361800000000, -0.0004528900000000, 0.0011282300000000 ] - [ -0.0000361800000000, 0.0004528900000000, 0.0011282300000000 ] - [ 0.0000781400000000, 0.0000000000000000, -0.0001675400000000 ] - [ 0.0001065200000000, -0.0000196300000000, -0.0002116500000000 ] - [ 0.0001065200000000, 0.0000196300000000, -0.0002116500000000 ] - [ -0.0001273600000000, 0.0000000000000000, -0.0005377100000000 ] - [ -0.0000908600000000, -0.0002850000000000, -0.0009322000000000 ] - [ -0.0000908600000000, 0.0002850000000000, -0.0009322000000000 ] - [ 0.0004482600000000, 0.0000000000000000, -0.0001108000000000 ] - [ 0.0005554600000000, -0.0005618900000000, -0.0000555400000000 ] - [ 0.0005554600000000, 0.0005618900000000, -0.0000555400000000 ] - [ 0.0015978400000000, -0.0014870900000000, 0.0006367200000000 ] - [ 0.0015978400000000, 0.0014870900000000, 0.0006367200000000 ] - [ 0.0000715100000000, 0.0000000000000000, 0.0001774500000000 ] - [ -0.0000236600000000, -0.0000334300000000, -0.0001069600000000 ] - [ -0.0000236600000000, 0.0000334300000000, -0.0001069600000000 ] - [ -0.0000192200000000, 0.0000000000000000, -0.0001247000000000 ] - [ -0.0000246600000000, 0.0000226500000000, -0.0001983400000000 ] - [ -0.0000246600000000, -0.0000226500000000, -0.0001983400000000 ] - [ 0.0001029600000000, 0.0000000000000000, -0.0001651100000000 ] - [ -0.0006750000000000, -0.0000372400000000, -0.0007980600000000 ] - [ -0.0006750000000000, 0.0000372400000000, -0.0007980600000000 ] - [ -0.0001038800000000, 0.0000000000000000, 0.0001222600000000 ] - [ -0.0224031500000000, 0.0000000000000000, 0.0521758600000000 ] - [ -0.0033274100000000, -0.0008269500000000, 0.0062041800000000 ] - [ -0.0033274100000000, 0.0008269500000000, 0.0062041800000000 ] - [ -0.0037550900000000, 0.0000000000000000, 0.0048519700000000 ] - [ -0.0037927900000000, 0.0000078500000000, 0.0048338000000000 ] - [ -0.0037927900000000, -0.0000078500000000, 0.0048338000000000 ] - [ 0.0035838700000000, -0.0002204900000000, -0.0020024300000000 ] - [ 0.0035838700000000, 0.0002204900000000, -0.0020024300000000 ] - [ 0.0062968400000000, 0.0000000000000000, -0.0039773800000000 ] - [ 0.0038038000000000, 0.0000613100000000, -0.0056727000000000 ] - [ 0.0038038000000000, -0.0000613100000000, -0.0056727000000000 ] - [ 0.0037234300000000, 0.0000000000000000, -0.0054844800000000 ] - [ -0.0039669800000000, 0.0005027200000000, 0.0054633800000000 ] - [ -0.0039669800000000, -0.0005027200000000, 0.0054633800000000 ] - [ -0.0036837700000000, 0.0000000000000000, 0.0058371100000000 ] - [ -0.0038796900000000, 0.0000207100000000, 0.0049309200000000 ] - [ -0.0038796900000000, -0.0000207100000000, 0.0049309200000000 ] - [ -0.0038424200000000, 0.0000000000000000, 0.0047766700000000 ] - [ 0.0042024900000000, 0.0000000000000000, -0.0044650400000000 ] - [ 0.0038337500000000, 0.0001453200000000, -0.0047478400000000 ] - [ 0.0038337500000000, -0.0001453200000000, -0.0047478400000000 ] - [ 0.0037379900000000, 0.0000000000000000, -0.0053910200000000 ] - [ 0.0037383900000000, -0.0000646700000000, -0.0053357300000000 ] - [ 0.0037383900000000, 0.0000646700000000, -0.0053357300000000 ] - [ 0.0169057800000000, 0.0000000000000000, -0.0798218000000000 ] - [ 0.0034611700000000, 0.0004837200000000, -0.0077062300000000 ] - [ 0.0034611700000000, -0.0004837200000000, -0.0077062300000000 ] - [ 0.0039529000000000, 0.0000000000000000, -0.0067159000000000 ] - [ 0.0040616700000000, -0.0000089100000000, -0.0067111500000000 ] - [ 0.0040616700000000, 0.0000089100000000, -0.0067111500000000 ] - [ -0.0053245000000000, -0.0013850500000000, 0.0064883800000000 ] - [ -0.0053245000000000, 0.0013850500000000, 0.0064883800000000 ] - [ -0.0045189000000000, 0.0000000000000000, 0.0063614200000000 ] - [ -0.0040255400000000, -0.0000025200000000, 0.0071131200000000 ] - [ -0.0040255400000000, 0.0000025200000000, 0.0071131200000000 ] - [ -0.0039162700000000, 0.0000000000000000, 0.0071413600000000 ] - [ -0.0057517600000000, -0.0026058200000000, 0.0029872200000000 ] - [ -0.0057517600000000, 0.0026058200000000, 0.0029872200000000 ] - [ -0.0063272800000000, 0.0000000000000000, -0.0018473800000000 ] - [ -0.0061142300000000, -0.0000574200000000, -0.0013552700000000 ] - [ -0.0061142300000000, 0.0000574200000000, -0.0013552700000000 ] - [ -0.0061506900000000, 0.0000000000000000, -0.0013046800000000 ] - [ 0.0071415000000000, 0.0000000000000000, 0.0018250700000000 ] - [ 0.0086152100000000, -0.0035332300000000, 0.0014291200000000 ] - [ 0.0086152100000000, 0.0035332300000000, 0.0014291200000000 ] - [ 0.0062438300000000, 0.0000000000000000, 0.0017472600000000 ] - [ 0.0062117000000000, 0.0000687400000000, 0.0018861200000000 ] - [ 0.0062117000000000, -0.0000687400000000, 0.0018861200000000 ] - [ 0.0040686000000000, -0.0002246700000000, -0.0072630300000000 ] - [ 0.0040686000000000, 0.0002246700000000, -0.0072630300000000 ] - [ 0.0040638300000000, 0.0000000000000000, -0.0073953600000000 ] - [ 0.0040314900000000, -0.0000147000000000, -0.0067443500000000 ] - [ 0.0040314900000000, 0.0000147000000000, -0.0067443500000000 ] - [ 0.0040129500000000, 0.0000000000000000, -0.0066638900000000 ] - [ -0.0022000500000000, 0.0000000000000000, 0.0070228800000000 ] - [ -0.0041362000000000, -0.0000308300000000, 0.0066772100000000 ] - [ -0.0041362000000000, 0.0000308300000000, 0.0066772100000000 ] - [ -0.0039759800000000, 0.0000000000000000, 0.0069898300000000 ] - [ -0.0039623500000000, 0.0000002400000000, 0.0069831200000000 ] - [ -0.0039623500000000, -0.0000002400000000, 0.0069831200000000 ] - [ -0.0062426500000000, 0.0000000000000000, -0.0016999000000000 ] - [ -0.0063242600000000, 0.0001105100000000, -0.0018954400000000 ] - [ -0.0063242600000000, -0.0001105100000000, -0.0018954400000000 ] - [ -0.0061352200000000, 0.0000000000000000, -0.0013703500000000 ] - [ -0.0061504700000000, 0.0000125500000000, -0.0013680500000000 ] - [ -0.0061504700000000, -0.0000125500000000, -0.0013680500000000 ] - [ 0.0050943200000000, 0.0005709500000000, 0.0018483700000000 ] - [ 0.0050943200000000, -0.0005709500000000, 0.0018483700000000 ] - [ 0.0061613500000000, 0.0000000000000000, 0.0014552500000000 ] - [ 0.0063073300000000, -0.0000525600000000, 0.0016167800000000 ] - [ 0.0063073300000000, 0.0000525600000000, 0.0016167800000000 ] - [ 0.0062661200000000, 0.0000000000000000, 0.0016327800000000 ] - [ 0.0006811500000000, -0.0013647800000000, -0.0054114300000000 ] - [ 0.0006811500000000, 0.0013647800000000, -0.0054114300000000 ] - [ 0.0020510100000000, 0.0000000000000000, -0.0066540900000000 ] - [ 0.0020283400000000, -0.0000351600000000, -0.0061659900000000 ] - [ 0.0020283400000000, 0.0000351600000000, -0.0061659900000000 ] - [ 0.0018467500000000, 0.0000000000000000, -0.0061792200000000 ] - [ -0.0024128400000000, 0.0000000000000000, 0.0109635800000000 ] - [ -0.0022576200000000, -0.0000283300000000, 0.0066103200000000 ] - [ -0.0022576200000000, 0.0000283300000000, 0.0066103200000000 ] - [ -0.0020007400000000, 0.0000000000000000, 0.0074849800000000 ] - [ -0.0021918400000000, 0.0003675200000000, 0.0069261900000000 ] - [ -0.0021918400000000, -0.0003675200000000, 0.0069261900000000 ] - [ 0.0022397300000000, 0.0000000000000000, -0.0066938000000000 ] - [ 0.0023206000000000, 0.0002709600000000, -0.0065847800000000 ] - [ 0.0023206000000000, -0.0002709600000000, -0.0065847800000000 ] - [ 0.0021015800000000, 0.0000000000000000, -0.0064520100000000 ] - [ 0.0020396300000000, -0.0000010900000000, -0.0063731800000000 ] - [ 0.0020396300000000, 0.0000010900000000, -0.0063731800000000 ] - [ -0.0019377300000000, -0.0000012100000000, 0.0066031100000000 ] - [ -0.0019377300000000, 0.0000012100000000, 0.0066031100000000 ] - [ -0.0015809600000000, 0.0000000000000000, 0.0068596700000000 ] - [ -0.0022091000000000, 0.0000227200000000, 0.0066372800000000 ] - [ -0.0022091000000000, -0.0000227200000000, 0.0066372800000000 ] - [ -0.0019673400000000, 0.0000000000000000, 0.0065487000000000 ]- atom: 49 displacement: [ 0.0002652158240562, 0.0000000000000000, -0.0099964824096614 ] forces: - [ 0.0001651500000000, 0.0000000000000000, -0.0005198500000000 ] - [ 0.0000435600000000, 0.0003607300000000, -0.0011263900000000 ] - [ 0.0000435600000000, -0.0003607300000000, -0.0011263900000000 ] - [ -0.0000770500000000, 0.0000000000000000, 0.0001657800000000 ] - [ -0.0001053900000000, -0.0000687800000000, 0.0002100100000000 ] - [ -0.0001053900000000, 0.0000687800000000, 0.0002100100000000 ] - [ 0.0001276100000000, 0.0000000000000000, 0.0005391100000000 ] - [ 0.0000911200000000, 0.0001956400000000, 0.0009325000000000 ] - [ 0.0000911200000000, -0.0001956400000000, 0.0009325000000000 ] - [ -0.0004422800000000, 0.0000000000000000, 0.0001098700000000 ] - [ -0.0005481800000000, 0.0004646800000000, 0.0000556000000000 ] - [ -0.0005481800000000, -0.0004646800000000, 0.0000556000000000 ] - [ -0.0015821700000000, 0.0013710300000000, -0.0006318900000000 ] - [ -0.0015821700000000, -0.0013710300000000, -0.0006318900000000 ] - [ -0.0000698000000000, 0.0000000000000000, -0.0001737000000000 ] - [ 0.0000239500000000, -0.0000548600000000, 0.0001039700000000 ] - [ 0.0000239500000000, 0.0000548600000000, 0.0001039700000000 ] - [ 0.0000190200000000, 0.0000000000000000, 0.0001231700000000 ] - [ 0.0000292800000000, -0.0001221500000000, 0.0001896900000000 ] - [ 0.0000292800000000, 0.0001221500000000, 0.0001896900000000 ] - [ -0.0001022300000000, 0.0000000000000000, 0.0001631000000000 ] - [ 0.0006670600000000, -0.0000556400000000, 0.0007875600000000 ] - [ 0.0006670600000000, 0.0000556400000000, 0.0007875600000000 ] - [ 0.0001018100000000, 0.0000000000000000, -0.0001223800000000 ] - [ 0.0138978200000000, 0.0000000000000000, -0.0400499800000000 ] - [ -0.0042751500000000, 0.0008177100000000, 0.0041490000000000 ] - [ -0.0042751500000000, -0.0008177100000000, 0.0041490000000000 ] - [ -0.0038536400000000, 0.0000000000000000, 0.0054825000000000 ] - [ -0.0038163200000000, -0.0000069000000000, 0.0055022600000000 ] - [ -0.0038163200000000, 0.0000069000000000, 0.0055022600000000 ] - [ 0.0039613800000000, 0.0001610600000000, -0.0083330100000000 ] - [ 0.0039613800000000, -0.0001610600000000, -0.0083330100000000 ] - [ 0.0012986400000000, 0.0000000000000000, -0.0063636600000000 ] - [ 0.0038038100000000, -0.0000605600000000, -0.0046724000000000 ] - [ 0.0038038100000000, 0.0000605600000000, -0.0046724000000000 ] - [ 0.0038837600000000, 0.0000000000000000, -0.0048604900000000 ] - [ -0.0036333700000000, -0.0005132900000000, 0.0048838900000000 ] - [ -0.0036333700000000, 0.0005132900000000, 0.0048838900000000 ] - [ -0.0039238800000000, 0.0000000000000000, 0.0045085900000000 ] - [ -0.0037256200000000, -0.0000224100000000, 0.0054051400000000 ] - [ -0.0037256200000000, 0.0000224100000000, 0.0054051400000000 ] - [ -0.0037623100000000, 0.0000000000000000, 0.0055609000000000 ] - [ 0.0034147400000000, 0.0000000000000000, -0.0058723300000000 ] - [ 0.0037798000000000, -0.0001374900000000, -0.0055868300000000 ] - [ 0.0037798000000000, 0.0001374900000000, -0.0055868300000000 ] - [ 0.0038664400000000, 0.0000000000000000, -0.0049518000000000 ] - [ 0.0038669600000000, 0.0000632900000000, -0.0050062200000000 ] - [ 0.0038669600000000, -0.0000632900000000, -0.0050062200000000 ] - [ -0.0078625400000000, 0.0000000000000000, 0.0642033200000000 ] - [ 0.0045590900000000, -0.0005062900000000, -0.0060558800000000 ] - [ 0.0045590900000000, 0.0005062900000000, -0.0060558800000000 ] - [ 0.0040603400000000, 0.0000000000000000, -0.0070429500000000 ] - [ 0.0039511000000000, 0.0000018300000000, -0.0070470000000000 ] - [ 0.0039511000000000, -0.0000018300000000, -0.0070470000000000 ] - [ -0.0026936100000000, 0.0013690200000000, 0.0072623400000000 ] - [ -0.0026936100000000, -0.0013690200000000, 0.0072623400000000 ] - [ -0.0034944600000000, 0.0000000000000000, 0.0073946300000000 ] - [ -0.0039865400000000, -0.0000045400000000, 0.0066502700000000 ] - [ -0.0039865400000000, 0.0000045400000000, 0.0066502700000000 ] - [ -0.0040958100000000, 0.0000000000000000, 0.0066229100000000 ] - [ -0.0066233800000000, 0.0025506500000000, -0.0059654100000000 ] - [ -0.0066233800000000, -0.0025506500000000, -0.0059654100000000 ] - [ -0.0060616800000000, 0.0000000000000000, -0.0012110800000000 ] - [ -0.0062738800000000, 0.0000532500000000, -0.0016951400000000 ] - [ -0.0062738800000000, -0.0000532500000000, -0.0016951400000000 ] - [ -0.0062371100000000, 0.0000000000000000, -0.0017477700000000 ] - [ 0.0052307300000000, 0.0000000000000000, 0.0012200100000000 ] - [ 0.0037643300000000, 0.0035361600000000, 0.0016184700000000 ] - [ 0.0037643300000000, -0.0035361600000000, 0.0016184700000000 ] - [ 0.0061449400000000, 0.0000000000000000, 0.0013096300000000 ] - [ 0.0061779300000000, -0.0000736800000000, 0.0011739500000000 ] - [ 0.0061779300000000, 0.0000736800000000, 0.0011739500000000 ] - [ 0.0039385500000000, 0.0002203800000000, -0.0065005800000000 ] - [ 0.0039385500000000, -0.0002203800000000, -0.0065005800000000 ] - [ 0.0039443100000000, 0.0000000000000000, -0.0063704400000000 ] - [ 0.0039807800000000, 0.0000075900000000, -0.0070144100000000 ] - [ 0.0039807800000000, -0.0000075900000000, -0.0070144100000000 ] - [ 0.0039988500000000, 0.0000000000000000, -0.0070942000000000 ] - [ -0.0058347200000000, 0.0000000000000000, 0.0067150300000000 ] - [ -0.0038747300000000, 0.0000247200000000, 0.0070830600000000 ] - [ -0.0038747300000000, -0.0000247200000000, 0.0070830600000000 ] - [ -0.0040359700000000, 0.0000000000000000, 0.0067717500000000 ] - [ -0.0040499300000000, -0.0000075000000000, 0.0067789000000000 ] - [ -0.0040499300000000, 0.0000075000000000, 0.0067789000000000 ] - [ -0.0061488100000000, 0.0000000000000000, -0.0013587400000000 ] - [ -0.0060707200000000, -0.0001172700000000, -0.0011619000000000 ] - [ -0.0060707200000000, 0.0001172700000000, -0.0011619000000000 ] - [ -0.0062533000000000, 0.0000000000000000, -0.0016826100000000 ] - [ -0.0062386300000000, -0.0000193900000000, -0.0016865900000000 ] - [ -0.0062386300000000, 0.0000193900000000, -0.0016865900000000 ] - [ 0.0072781200000000, -0.0005709000000000, 0.0012234500000000 ] - [ 0.0072781200000000, 0.0005709000000000, 0.0012234500000000 ] - [ 0.0062262800000000, 0.0000000000000000, 0.0015988500000000 ] - [ 0.0060829100000000, 0.0000457000000000, 0.0014397400000000 ] - [ 0.0060829100000000, -0.0000457000000000, 0.0014397400000000 ] - [ 0.0061234500000000, 0.0000000000000000, 0.0014227000000000 ] - [ 0.0033855500000000, 0.0013540900000000, -0.0076021400000000 ] - [ 0.0033855500000000, -0.0013540900000000, -0.0076021400000000 ] - [ 0.0020338600000000, 0.0000000000000000, -0.0063684300000000 ] - [ 0.0020542100000000, 0.0000415500000000, -0.0068577500000000 ] - [ 0.0020542100000000, -0.0000415500000000, -0.0068577500000000 ] - [ 0.0022389900000000, 0.0000000000000000, -0.0068402000000000 ] - [ -0.0016727100000000, 0.0000000000000000, 0.0019413000000000 ] - [ -0.0018245600000000, 0.0000297100000000, 0.0064135400000000 ] - [ -0.0018245600000000, -0.0000297100000000, 0.0064135400000000 ] - [ -0.0020813200000000, 0.0000000000000000, 0.0055516900000000 ] - [ -0.0018936900000000, -0.0003562800000000, 0.0061022600000000 ] - [ -0.0018936900000000, 0.0003562800000000, 0.0061022600000000 ] - [ 0.0018497700000000, 0.0000000000000000, -0.0063296100000000 ] - [ 0.0017681500000000, -0.0002612300000000, -0.0064388400000000 ] - [ 0.0017681500000000, 0.0002612300000000, -0.0064388400000000 ] - [ 0.0019786900000000, 0.0000000000000000, -0.0065623300000000 ] - [ 0.0020421900000000, 0.0000050900000000, -0.0066470900000000 ] - [ 0.0020421900000000, -0.0000050900000000, -0.0066470900000000 ] - [ -0.0021462800000000, 0.0000061700000000, 0.0064205700000000 ] - [ -0.0021462800000000, -0.0000061700000000, 0.0064205700000000 ] - [ -0.0025055200000000, 0.0000000000000000, 0.0061605400000000 ] - [ -0.0018750200000000, -0.0000163000000000, 0.0063863900000000 ] - [ -0.0018750200000000, 0.0000163000000000, 0.0063863900000000 ] - [ -0.0021153600000000, 0.0000000000000000, 0.0064709800000000 ]- atom: 61 displacement: [ 0.0099999415218280, 0.0000000000000000, 0.0000341988306921 ] forces: - [ -0.0010498700000000, -0.0001774800000000, -0.0001993100000000 ] - [ -0.0023975100000000, 0.0000000000000000, -0.0003681200000000 ] - [ -0.0010498700000000, 0.0001774800000000, -0.0001993100000000 ] - [ -0.0000589000000000, -0.0000967600000000, 0.0000013600000000 ] - [ -0.0000734000000000, 0.0000000000000000, 0.0000101000000000 ] - [ -0.0000589000000000, 0.0000967600000000, 0.0000013600000000 ] - [ -0.0001961600000000, -0.0001861800000000, -0.0001633800000000 ] - [ -0.0004375200000000, 0.0000000000000000, -0.0006006800000000 ] - [ -0.0001961600000000, 0.0001861800000000, -0.0001633800000000 ] - [ -0.0003131800000000, -0.0000566400000000, 0.0000881900000000 ] - [ -0.0004876400000000, 0.0000000000000000, 0.0001643100000000 ] - [ -0.0003131800000000, 0.0000566400000000, 0.0000881900000000 ] - [ 0.0057559200000000, 0.0000000000000000, -0.0107080400000000 ] - [ 0.0004299900000000, -0.0002786600000000, 0.0001403900000000 ] - [ 0.0004299900000000, 0.0002786600000000, 0.0001403900000000 ] - [ 0.0000607700000000, 0.0000000000000000, -0.0000843200000000 ] - [ 0.0000822500000000, 0.0000892600000000, -0.0000956200000000 ] - [ 0.0000822500000000, -0.0000892600000000, -0.0000956200000000 ] - [ 0.0000733900000000, 0.0000000000000000, -0.0000687300000000 ] - [ 0.0001432700000000, 0.0000780500000000, 0.0000284300000000 ] - [ 0.0001432700000000, -0.0000780500000000, 0.0000284300000000 ] - [ 0.0020080400000000, 0.0000000000000000, 0.0051357500000000 ] - [ 0.0004117400000000, -0.0004225500000000, -0.0000512700000000 ] - [ 0.0004117400000000, 0.0004225500000000, -0.0000512700000000 ] - [ 0.0147823200000000, -0.0128422300000000, 0.0077431100000000 ] - [ -0.0015229600000000, 0.0000000000000000, 0.0062059600000000 ] - [ 0.0147823200000000, 0.0128422300000000, 0.0077431100000000 ] - [ -0.0037763800000000, -0.0000307900000000, 0.0050039800000000 ] - [ -0.0037556100000000, 0.0000000000000000, 0.0050408300000000 ] - [ -0.0037763800000000, 0.0000307900000000, 0.0050039800000000 ] - [ 0.0042302700000000, 0.0000000000000000, -0.0054292400000000 ] - [ 0.0047777100000000, -0.0006753100000000, -0.0059057700000000 ] - [ 0.0047777100000000, 0.0006753100000000, -0.0059057700000000 ] - [ 0.0039129600000000, 0.0000000000000000, -0.0052698600000000 ] - [ 0.0038393200000000, -0.0000247600000000, -0.0052016000000000 ] - [ 0.0038393200000000, 0.0000247600000000, -0.0052016000000000 ] - [ -0.0051102600000000, 0.0000000000000000, 0.0052088700000000 ] - [ -0.0048594600000000, -0.0011007400000000, 0.0048621300000000 ] - [ -0.0048594600000000, 0.0011007400000000, 0.0048621300000000 ] - [ -0.0038356400000000, 0.0000000000000000, 0.0051273600000000 ] - [ -0.0038344600000000, 0.0000048600000000, 0.0051033100000000 ] - [ -0.0038344600000000, -0.0000048600000000, 0.0051033100000000 ] - [ 0.0036568800000000, 0.0003684300000000, -0.0042165000000000 ] - [ 0.0037748900000000, 0.0000000000000000, -0.0050596300000000 ] - [ 0.0036568800000000, -0.0003684300000000, -0.0042165000000000 ] - [ 0.0036923600000000, 0.0000277400000000, -0.0055492400000000 ] - [ 0.0037384600000000, 0.0000000000000000, -0.0052483500000000 ] - [ 0.0036923600000000, -0.0000277400000000, -0.0055492400000000 ] - [ 0.0030533700000000, -0.0002220600000000, -0.0064555300000000 ] - [ 0.0036751200000000, 0.0000000000000000, -0.0070233800000000 ] - [ 0.0030533700000000, 0.0002220600000000, -0.0064555300000000 ] - [ 0.0040173500000000, -0.0000430100000000, -0.0067996200000000 ] - [ 0.0039715000000000, 0.0000000000000000, -0.0068376600000000 ] - [ 0.0040173500000000, 0.0000430100000000, -0.0067996200000000 ] - [ -0.0021844200000000, 0.0000000000000000, 0.0078765500000000 ] - [ -0.0014534300000000, -0.0035495900000000, 0.0093695700000000 ] - [ -0.0014534300000000, 0.0035495900000000, 0.0093695700000000 ] - [ -0.0040168600000000, 0.0000000000000000, 0.0069302800000000 ] - [ -0.0040018500000000, 0.0000134700000000, 0.0068980400000000 ] - [ -0.0040018500000000, -0.0000134700000000, 0.0068980400000000 ] - [ -0.0630590000000000, 0.0000000000000000, -0.0062899500000000 ] - [ -0.0085875400000000, 0.0004437800000000, -0.0022331400000000 ] - [ -0.0085875400000000, -0.0004437800000000, -0.0022331400000000 ] - [ -0.0062927100000000, 0.0000000000000000, -0.0014429100000000 ] - [ -0.0062225900000000, 0.0000261700000000, -0.0014615000000000 ] - [ -0.0062225900000000, -0.0000261700000000, -0.0014615000000000 ] - [ 0.0061889200000000, 0.0000626800000000, 0.0019104100000000 ] - [ 0.0064087200000000, 0.0000000000000000, 0.0031130100000000 ] - [ 0.0061889200000000, -0.0000626800000000, 0.0019104100000000 ] - [ 0.0062252600000000, 0.0000092100000000, 0.0014729400000000 ] - [ 0.0062817100000000, 0.0000000000000000, 0.0014625200000000 ] - [ 0.0062252600000000, -0.0000092100000000, 0.0014729400000000 ] - [ 0.0042669400000000, 0.0000000000000000, -0.0069219100000000 ] - [ 0.0047953400000000, 0.0004198000000000, -0.0069873500000000 ] - [ 0.0047953400000000, -0.0004198000000000, -0.0069873500000000 ] - [ 0.0040661000000000, 0.0000000000000000, -0.0068195900000000 ] - [ 0.0040513000000000, 0.0000180700000000, -0.0068345200000000 ] - [ 0.0040513000000000, -0.0000180700000000, -0.0068345200000000 ] - [ -0.0013174400000000, 0.0022057300000000, 0.0058580400000000 ] - [ -0.0039518900000000, 0.0000000000000000, 0.0068491300000000 ] - [ -0.0013174400000000, -0.0022057300000000, 0.0058580400000000 ] - [ -0.0040104500000000, -0.0000238400000000, 0.0069927800000000 ] - [ -0.0039619200000000, 0.0000000000000000, 0.0069534700000000 ] - [ -0.0040104500000000, 0.0000238400000000, 0.0069927800000000 ] - [ -0.0059326000000000, 0.0000100100000000, -0.0016186800000000 ] - [ -0.0052057600000000, 0.0000000000000000, -0.0016335000000000 ] - [ -0.0059326000000000, -0.0000100100000000, -0.0016186800000000 ] - [ -0.0061637800000000, 0.0000009400000000, -0.0015002600000000 ] - [ -0.0061509300000000, 0.0000000000000000, -0.0015168700000000 ] - [ -0.0061637800000000, -0.0000009400000000, -0.0015002600000000 ] - [ 0.0057308600000000, 0.0000000000000000, 0.0025425200000000 ] - [ 0.0061114100000000, 0.0000357700000000, 0.0014212800000000 ] - [ 0.0061114100000000, -0.0000357700000000, 0.0014212800000000 ] - [ 0.0060664700000000, 0.0000000000000000, 0.0012493300000000 ] - [ 0.0061928700000000, 0.0000190700000000, 0.0016815500000000 ] - [ 0.0061928700000000, -0.0000190700000000, 0.0016815500000000 ] - [ 0.0026081400000000, 0.0000000000000000, -0.0068111900000000 ] - [ 0.0024607800000000, -0.0002752600000000, -0.0067357400000000 ] - [ 0.0024607800000000, 0.0002752600000000, -0.0067357400000000 ] - [ 0.0020422900000000, 0.0000000000000000, -0.0064188600000000 ] - [ 0.0019568900000000, 0.0001069200000000, -0.0062495100000000 ] - [ 0.0019568900000000, -0.0001069200000000, -0.0062495100000000 ] - [ -0.0021662400000000, 0.0000425500000000, 0.0066354100000000 ] - [ -0.0022349600000000, 0.0000000000000000, 0.0066385400000000 ] - [ -0.0021662400000000, -0.0000425500000000, 0.0066354100000000 ] - [ -0.0023389600000000, -0.0001589800000000, 0.0061436700000000 ] - [ -0.0020516900000000, 0.0000000000000000, 0.0065156400000000 ] - [ -0.0023389600000000, 0.0001589800000000, 0.0061436700000000 ] - [ 0.0048779700000000, 0.0028117900000000, -0.0056160500000000 ] - [ 0.0018947800000000, 0.0000000000000000, -0.0065303100000000 ] - [ 0.0048779700000000, -0.0028117900000000, -0.0056160500000000 ] - [ 0.0020102600000000, -0.0000297500000000, -0.0064788600000000 ] - [ 0.0020292700000000, 0.0000000000000000, -0.0065000900000000 ] - [ 0.0020102600000000, 0.0000297500000000, -0.0064788600000000 ] - [ -0.0018390000000000, 0.0000000000000000, 0.0063565400000000 ] - [ -0.0018182900000000, 0.0001360500000000, 0.0064148100000000 ] - [ -0.0018182900000000, -0.0001360500000000, 0.0064148100000000 ] - [ -0.0019491500000000, 0.0000000000000000, 0.0063790000000000 ] - [ -0.0016948900000000, 0.0001954900000000, 0.0064958000000000 ] - [ -0.0016948900000000, -0.0001954900000000, 0.0064958000000000 ]- atom: 61 displacement: [ -0.0099999415218280, 0.0000000000000000, -0.0000341988306921 ] forces: - [ 0.0010516000000000, -0.0000046100000000, 0.0001998700000000 ] - [ 0.0023966500000000, 0.0000000000000000, 0.0003679700000000 ] - [ 0.0010516000000000, 0.0000046100000000, 0.0001998700000000 ] - [ 0.0000587500000000, -0.0000804000000000, -0.0000014100000000 ] - [ 0.0000733400000000, 0.0000000000000000, -0.0000103200000000 ] - [ 0.0000587500000000, 0.0000804000000000, -0.0000014100000000 ] - [ 0.0001960500000000, 0.0000046100000000, 0.0001636600000000 ] - [ 0.0004365700000000, 0.0000000000000000, 0.0005990100000000 ] - [ 0.0001960500000000, -0.0000046100000000, 0.0001636600000000 ] - [ 0.0003133400000000, -0.0001272900000000, -0.0000886500000000 ] - [ 0.0004877100000000, 0.0000000000000000, -0.0001631400000000 ] - [ 0.0003133400000000, 0.0001272900000000, -0.0000886500000000 ] - [ -0.0057620300000000, 0.0000000000000000, 0.0104546700000000 ] - [ -0.0004312100000000, 0.0004549300000000, -0.0001379800000000 ] - [ -0.0004312100000000, -0.0004549300000000, -0.0001379800000000 ] - [ -0.0000604100000000, 0.0000000000000000, 0.0000844400000000 ] - [ -0.0000819600000000, 0.0000877200000000, 0.0000959100000000 ] - [ -0.0000819600000000, -0.0000877200000000, 0.0000959100000000 ] - [ -0.0000724100000000, 0.0000000000000000, 0.0000707200000000 ] - [ -0.0001430800000000, 0.0001029300000000, -0.0000277900000000 ] - [ -0.0001430800000000, -0.0001029300000000, -0.0000277900000000 ] - [ -0.0020138500000000, 0.0000000000000000, -0.0049920200000000 ] - [ -0.0004091200000000, 0.0006070400000000, 0.0000469500000000 ] - [ -0.0004091200000000, -0.0006070400000000, 0.0000469500000000 ] - [ -0.0227113800000000, 0.0133109500000000, 0.0024662300000000 ] - [ -0.0060733700000000, 0.0000000000000000, 0.0041378400000000 ] - [ -0.0227113800000000, -0.0133109500000000, 0.0024662300000000 ] - [ -0.0038288300000000, 0.0000290600000000, 0.0053380000000000 ] - [ -0.0038511800000000, 0.0000000000000000, 0.0052982000000000 ] - [ -0.0038288300000000, -0.0000290600000000, 0.0053380000000000 ] - [ 0.0033768700000000, 0.0000000000000000, -0.0049079900000000 ] - [ 0.0028283700000000, 0.0006780200000000, -0.0044392400000000 ] - [ 0.0028283700000000, -0.0006780200000000, -0.0044392400000000 ] - [ 0.0036919700000000, 0.0000000000000000, -0.0050670400000000 ] - [ 0.0037636100000000, 0.0000286600000000, -0.0051362800000000 ] - [ 0.0037636100000000, -0.0000286600000000, -0.0051362800000000 ] - [ -0.0024987200000000, 0.0000000000000000, 0.0051296300000000 ] - [ -0.0027495400000000, 0.0010987300000000, 0.0054764500000000 ] - [ -0.0027495400000000, -0.0010987300000000, 0.0054764500000000 ] - [ -0.0037720000000000, 0.0000000000000000, 0.0052117100000000 ] - [ -0.0037712900000000, -0.0000038400000000, 0.0052374500000000 ] - [ -0.0037712900000000, 0.0000038400000000, 0.0052374500000000 ] - [ 0.0039497800000000, -0.0003704800000000, -0.0061232800000000 ] - [ 0.0038319400000000, 0.0000000000000000, -0.0052791400000000 ] - [ 0.0039497800000000, 0.0003704800000000, -0.0061232800000000 ] - [ 0.0039132900000000, -0.0000296200000000, -0.0047930500000000 ] - [ 0.0038692100000000, 0.0000000000000000, -0.0050911000000000 ] - [ 0.0039132900000000, 0.0000296200000000, -0.0047930500000000 ] - [ 0.0049820900000000, 0.0001971700000000, -0.0073066300000000 ] - [ 0.0043364000000000, 0.0000000000000000, -0.0067377000000000 ] - [ 0.0049820900000000, -0.0001971700000000, -0.0073066300000000 ] - [ 0.0039946000000000, 0.0000286200000000, -0.0069609300000000 ] - [ 0.0040406000000000, 0.0000000000000000, -0.0069237800000000 ] - [ 0.0039946000000000, -0.0000286200000000, -0.0069609300000000 ] - [ -0.0058726000000000, 0.0000000000000000, 0.0058651900000000 ] - [ -0.0065684400000000, 0.0035689600000000, 0.0043822300000000 ] - [ -0.0065684400000000, -0.0035689600000000, 0.0043822300000000 ] - [ -0.0039950900000000, 0.0000000000000000, 0.0068305400000000 ] - [ -0.0040091100000000, 0.0000006000000000, 0.0068615900000000 ] - [ -0.0040091100000000, -0.0000006000000000, 0.0068615900000000 ] - [ 0.0512251800000000, 0.0000000000000000, 0.0036404400000000 ] - [ -0.0037896500000000, -0.0004220700000000, -0.0008176200000000 ] - [ -0.0037896500000000, 0.0004220700000000, -0.0008176200000000 ] - [ -0.0060969900000000, 0.0000000000000000, -0.0016150300000000 ] - [ -0.0061662000000000, -0.0000129800000000, -0.0015936700000000 ] - [ -0.0061662000000000, 0.0000129800000000, -0.0015936700000000 ] - [ 0.0062010300000000, -0.0000748900000000, 0.0011430400000000 ] - [ 0.0059811600000000, 0.0000000000000000, -0.0000534000000000 ] - [ 0.0062010300000000, 0.0000748900000000, 0.0011430400000000 ] - [ 0.0061639500000000, -0.0000223500000000, 0.0015825700000000 ] - [ 0.0061091600000000, 0.0000000000000000, 0.0015953300000000 ] - [ 0.0061639500000000, 0.0000223500000000, 0.0015825700000000 ] - [ 0.0037417600000000, 0.0000000000000000, -0.0068406600000000 ] - [ 0.0032193300000000, -0.0004034000000000, -0.0067729600000000 ] - [ 0.0032193300000000, 0.0004034000000000, -0.0067729600000000 ] - [ 0.0039463500000000, 0.0000000000000000, -0.0069419900000000 ] - [ 0.0039603900000000, -0.0000037800000000, -0.0069261300000000 ] - [ 0.0039603900000000, 0.0000037800000000, -0.0069261300000000 ] - [ -0.0066847600000000, -0.0022063600000000, 0.0078982200000000 ] - [ -0.0040597200000000, 0.0000000000000000, 0.0069118300000000 ] - [ -0.0066847600000000, 0.0022063600000000, 0.0078982200000000 ] - [ -0.0040013400000000, 0.0000096800000000, 0.0067679000000000 ] - [ -0.0040507000000000, 0.0000000000000000, 0.0068077100000000 ] - [ -0.0040013400000000, -0.0000096800000000, 0.0067679000000000 ] - [ -0.0064571000000000, -0.0000229700000000, -0.0014358200000000 ] - [ -0.0071826800000000, 0.0000000000000000, -0.0014249000000000 ] - [ -0.0064571000000000, 0.0000229700000000, -0.0014358200000000 ] - [ -0.0062250300000000, -0.0000139000000000, -0.0015545600000000 ] - [ -0.0062388800000000, 0.0000000000000000, -0.0015405400000000 ] - [ -0.0062250300000000, 0.0000139000000000, -0.0015545600000000 ] - [ 0.0066607500000000, 0.0000000000000000, 0.0005026200000000 ] - [ 0.0062776700000000, -0.0000221600000000, 0.0016327600000000 ] - [ 0.0062776700000000, 0.0000221600000000, 0.0016327600000000 ] - [ 0.0063245000000000, 0.0000000000000000, 0.0018122200000000 ] - [ 0.0061954200000000, -0.0000060800000000, 0.0013730300000000 ] - [ 0.0061954200000000, 0.0000060800000000, 0.0013730300000000 ] - [ 0.0014490500000000, 0.0000000000000000, -0.0062041300000000 ] - [ 0.0016255100000000, 0.0002636000000000, -0.0062839300000000 ] - [ 0.0016255100000000, -0.0002636000000000, -0.0062839300000000 ] - [ 0.0020376600000000, 0.0000000000000000, -0.0066072500000000 ] - [ 0.0021292700000000, -0.0001181800000000, -0.0067710800000000 ] - [ 0.0021292700000000, 0.0001181800000000, -0.0067710800000000 ] - [ -0.0019199100000000, -0.0000313600000000, 0.0063828600000000 ] - [ -0.0018447900000000, 0.0000000000000000, 0.0063870100000000 ] - [ -0.0019199100000000, 0.0000313600000000, 0.0063828600000000 ] - [ -0.0017294900000000, 0.0001511300000000, 0.0068611400000000 ] - [ -0.0020287300000000, 0.0000000000000000, 0.0065111500000000 ] - [ -0.0017294900000000, -0.0001511300000000, 0.0068611400000000 ] - [ -0.0007678400000000, -0.0027771200000000, -0.0073848800000000 ] - [ 0.0021859900000000, 0.0000000000000000, -0.0064943500000000 ] - [ -0.0007678400000000, 0.0027771200000000, -0.0073848800000000 ] - [ 0.0020757700000000, 0.0000413200000000, -0.0065417500000000 ] - [ 0.0020503100000000, 0.0000000000000000, -0.0065259400000000 ] - [ 0.0020757700000000, -0.0000413200000000, -0.0065417500000000 ] - [ -0.0022402200000000, 0.0000000000000000, 0.0066690500000000 ] - [ -0.0022671800000000, -0.0001470300000000, 0.0066056900000000 ] - [ -0.0022671800000000, 0.0001470300000000, 0.0066056900000000 ] - [ -0.0021324100000000, 0.0000000000000000, 0.0066485500000000 ] - [ -0.0023905300000000, -0.0002064400000000, 0.0065244100000000 ] - [ -0.0023905300000000, 0.0002064400000000, 0.0065244100000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001763700000000, 0.0005448300000000, 0.0001318300000000 ] - [ 0.0000029500000000, -0.0033471900000000, 0.0000005000000000 ] - [ -0.0001736600000000, 0.0007268300000000, -0.0001320100000000 ] - [ 0.0000253300000000, -0.0000742400000000, -0.0000242400000000 ] - [ 0.0000003100000000, -0.0000147600000000, -0.0000001100000000 ] - [ -0.0000248600000000, 0.0001027100000000, 0.0000240200000000 ] - [ -0.0000073800000000, -0.0001021100000000, -0.0000459700000000 ] - [ 0.0000001200000000, 0.0001485700000000, -0.0000011700000000 ] - [ 0.0000083800000000, 0.0000792900000000, 0.0000468900000000 ] - [ 0.0000582000000000, 0.0000931900000000, -0.0000580900000000 ] - [ 0.0000008800000000, -0.0006826100000000, 0.0000001300000000 ] - [ -0.0000561000000000, 0.0002769600000000, 0.0000577300000000 ] - [ -0.0000376700000000, -0.0004961700000000, 0.0000475500000000 ] - [ -0.0001676200000000, -0.0003552400000000, 0.0002406200000000 ] - [ 0.0001640700000000, -0.0005328600000000, -0.0002382400000000 ] - [ 0.0000000300000000, 0.0000267500000000, 0.0000001200000000 ] - [ 0.0000073100000000, 0.0000693900000000, -0.0000318800000000 ] - [ -0.0000077600000000, -0.0001074500000000, 0.0000324400000000 ] - [ 0.0000002400000000, 0.0001700600000000, 0.0000003500000000 ] - [ -0.0000237200000000, 0.0000024400000000, 0.0000393300000000 ] - [ 0.0000231700000000, -0.0001784000000000, -0.0000395200000000 ] - [ -0.0000169200000000, -0.0001667800000000, -0.0000159800000000 ] - [ -0.0000424800000000, -0.0003271200000000, -0.0002657400000000 ] - [ 0.0000395900000000, -0.0005117600000000, 0.0002643800000000 ] - [ -0.0143366500000000, 0.0134749900000000, 0.0050248100000000 ] - [ -0.0037886600000000, -0.0034973100000000, 0.0051739700000000 ] - [ 0.0061983200000000, 0.0130225500000000, 0.0051649800000000 ] - [ -0.0037524300000000, 0.0000057100000000, 0.0052221100000000 ] - [ -0.0038036300000000, -0.0000404600000000, 0.0051694600000000 ] - [ -0.0038524400000000, 0.0000071000000000, 0.0051199500000000 ] - [ 0.0038009700000000, 0.0008997400000000, -0.0051658300000000 ] - [ 0.0041920900000000, -0.0013244100000000, -0.0031906400000000 ] - [ 0.0034199100000000, -0.0013214500000000, -0.0071564300000000 ] - [ 0.0038028700000000, 0.0002926700000000, -0.0051691900000000 ] - [ 0.0039916200000000, -0.0002662200000000, -0.0054152000000000 ] - [ 0.0036138700000000, -0.0002677300000000, -0.0049249700000000 ] - [ -0.0038000000000000, 0.0007064100000000, 0.0051684300000000 ] - [ -0.0041548200000000, -0.0008271200000000, 0.0047964100000000 ] - [ -0.0034467500000000, -0.0008330800000000, 0.0055436500000000 ] - [ -0.0038037600000000, 0.0000263100000000, 0.0051694100000000 ] - [ -0.0038086600000000, -0.0000158100000000, 0.0051622300000000 ] - [ -0.0037970400000000, -0.0000167400000000, 0.0051782500000000 ] - [ 0.0038746800000000, 0.0004196000000000, -0.0045729500000000 ] - [ 0.0038028400000000, -0.0004323100000000, -0.0051695600000000 ] - [ 0.0037311900000000, 0.0004235200000000, -0.0057708300000000 ] - [ 0.0037765400000000, 0.0000812300000000, -0.0054016200000000 ] - [ 0.0038039500000000, -0.0001483500000000, -0.0051691500000000 ] - [ 0.0038291100000000, 0.0000835300000000, -0.0049385500000000 ] - [ 0.0018764700000000, 0.0020365200000000, -0.0095249600000000 ] - [ 0.0040058000000000, 0.0005459900000000, -0.0068807200000000 ] - [ 0.0061274000000000, 0.0020448200000000, -0.0042539800000000 ] - [ 0.0039382800000000, -0.0000039900000000, -0.0069379200000000 ] - [ 0.0040062700000000, 0.0000563300000000, -0.0068807600000000 ] - [ 0.0040735300000000, 0.0000098700000000, -0.0068236100000000 ] - [ -0.0040115600000000, -0.0020610400000000, 0.0068754900000000 ] - [ -0.0076489000000000, 0.0063870000000000, 0.0032463100000000 ] - [ -0.0003793900000000, 0.0063576200000000, 0.0105108900000000 ] - [ -0.0040061900000000, -0.0000418200000000, 0.0068806200000000 ] - [ -0.0040690000000000, 0.0000441200000000, 0.0069497700000000 ] - [ -0.0039428100000000, 0.0000299400000000, 0.0068106300000000 ] - [ -0.0055727600000000, -0.0474865700000000, -0.0013906400000000 ] - [ -0.0066397800000000, 0.0018619900000000, -0.0017163100000000 ] - [ -0.0057749000000000, 0.0018038300000000, -0.0013456200000000 ] - [ -0.0061948300000000, -0.0000468800000000, -0.0015289500000000 ] - [ -0.0062138400000000, 0.0000509300000000, -0.0015421100000000 ] - [ -0.0061748800000000, 0.0000378200000000, -0.0015129700000000 ] - [ 0.0062622500000000, -0.0000488600000000, 0.0017632200000000 ] - [ 0.0061932700000000, 0.0027915200000000, 0.0015286900000000 ] - [ 0.0061262600000000, -0.0000379700000000, 0.0012891400000000 ] - [ 0.0062099800000000, -0.0000252100000000, 0.0015737100000000 ] - [ 0.0061949300000000, 0.0002503500000000, 0.0015290900000000 ] - [ 0.0061787600000000, -0.0000121800000000, 0.0014817500000000 ] - [ 0.0040053000000000, -0.0001639800000000, -0.0068810600000000 ] - [ 0.0038823800000000, 0.0000331200000000, -0.0069964300000000 ] - [ 0.0041294500000000, 0.0000185600000000, -0.0067620200000000 ] - [ 0.0040061900000000, -0.0000450000000000, -0.0068807900000000 ] - [ 0.0039924800000000, 0.0000251200000000, -0.0068965800000000 ] - [ 0.0040192100000000, 0.0000106800000000, -0.0068638800000000 ] - [ -0.0024539400000000, 0.0010432400000000, 0.0063495100000000 ] - [ -0.0040063400000000, 0.0002453500000000, 0.0068804500000000 ] - [ -0.0055628200000000, 0.0010667700000000, 0.0074093700000000 ] - [ -0.0040221900000000, -0.0000245900000000, 0.0069289200000000 ] - [ -0.0040063300000000, 0.0000407600000000, 0.0068804300000000 ] - [ -0.0039895100000000, -0.0000107100000000, 0.0068315300000000 ] - [ -0.0062119900000000, -0.0000659900000000, -0.0015909700000000 ] - [ -0.0061953400000000, 0.0012470800000000, -0.0015272200000000 ] - [ -0.0061794200000000, -0.0000525500000000, -0.0014638000000000 ] - [ -0.0062018300000000, -0.0000019000000000, -0.0015277800000000 ] - [ -0.0061950700000000, 0.0000031800000000, -0.0015286600000000 ] - [ -0.0061870100000000, 0.0000111400000000, -0.0015269400000000 ] - [ 0.0061975700000000, -0.0004292200000000, 0.0015229400000000 ] - [ 0.0062238500000000, 0.0001286000000000, 0.0015163300000000 ] - [ 0.0061657300000000, 0.0001149900000000, 0.0015394200000000 ] - [ 0.0061961000000000, -0.0000331700000000, 0.0015316500000000 ] - [ 0.0062066500000000, 0.0000411900000000, 0.0015803000000000 ] - [ 0.0061817800000000, 0.0000283000000000, 0.0014733000000000 ] - [ 0.0020365900000000, -0.0000998500000000, -0.0065112800000000 ] - [ 0.0014923400000000, 0.0006209100000000, -0.0062133300000000 ] - [ 0.0025919000000000, 0.0006320100000000, -0.0068068200000000 ] - [ 0.0020394800000000, 0.0000023700000000, -0.0065129800000000 ] - [ 0.0019253100000000, 0.0000644200000000, -0.0063535900000000 ] - [ 0.0021596700000000, 0.0000750700000000, -0.0066664100000000 ] - [ -0.0018564400000000, -0.0001315400000000, 0.0061963000000000 ] - [ -0.0020397500000000, 0.0001576100000000, 0.0065126600000000 ] - [ -0.0022283500000000, -0.0001430000000000, 0.0068219000000000 ] - [ -0.0029035900000000, 0.0010826100000000, 0.0083374100000000 ] - [ -0.0020397200000000, 0.0000989200000000, 0.0065130100000000 ] - [ -0.0011822300000000, 0.0010733000000000, 0.0046900000000000 ] - [ 0.0038659200000000, 0.0013678700000000, -0.0056427800000000 ] - [ 0.0020399000000000, 0.0002271400000000, -0.0065126100000000 ] - [ 0.0002245100000000, 0.0013688200000000, -0.0073665600000000 ] - [ 0.0020856900000000, 0.0000218500000000, -0.0065195800000000 ] - [ 0.0020396100000000, 0.0000119900000000, -0.0065128600000000 ] - [ 0.0020004700000000, 0.0000101600000000, -0.0065005500000000 ] - [ -0.0020400400000000, -0.0000495900000000, 0.0065131400000000 ] - [ -0.0018949600000000, 0.0000779400000000, 0.0065139200000000 ] - [ -0.0021902800000000, 0.0000882700000000, 0.0065068400000000 ] - [ -0.0020398500000000, -0.0001531100000000, 0.0065139400000000 ] - [ -0.0020702600000000, 0.0000059300000000, 0.0065014800000000 ] - [ -0.0020171000000000, 0.0000181300000000, 0.0065182500000000 ]- atom: 61 displacement: [ -0.0002652158240562, 0.0000000000000000, 0.0099964824096614 ] forces: - [ -0.0002534000000000, 0.0000118200000000, 0.0002013800000000 ] - [ -0.0002590800000000, 0.0000000000000000, 0.0005015900000000 ] - [ -0.0002534000000000, -0.0000118200000000, 0.0002013800000000 ] - [ 0.0001061100000000, -0.0000591800000000, -0.0001400800000000 ] - [ 0.0000965700000000, 0.0000000000000000, -0.0001015500000000 ] - [ 0.0001061100000000, 0.0000591800000000, -0.0001400800000000 ] - [ -0.0000512200000000, -0.0002074900000000, -0.0004641000000000 ] - [ -0.0001424400000000, 0.0000000000000000, -0.0009378000000000 ] - [ -0.0000512200000000, 0.0002074900000000, -0.0004641000000000 ] - [ 0.0001925400000000, -0.0003892500000000, 0.0002134500000000 ] - [ 0.0000458100000000, 0.0000000000000000, 0.0003655700000000 ] - [ 0.0001925400000000, 0.0003892500000000, 0.0002134500000000 ] - [ -0.0126778900000000, 0.0000000000000000, 0.0267755300000000 ] - [ 0.0004554800000000, 0.0003835600000000, 0.0003632000000000 ] - [ 0.0004554800000000, -0.0003835600000000, 0.0003632000000000 ] - [ -0.0001434000000000, 0.0000000000000000, -0.0000545300000000 ] - [ -0.0000488300000000, 0.0000688300000000, -0.0001769200000000 ] - [ -0.0000488300000000, -0.0000688300000000, -0.0001769200000000 ] - [ 0.0003251800000000, 0.0000000000000000, -0.0000922200000000 ] - [ 0.0001084800000000, 0.0000890100000000, -0.0003232300000000 ] - [ 0.0001084800000000, -0.0000890100000000, -0.0003232300000000 ] - [ 0.0055710600000000, 0.0000000000000000, 0.0165833400000000 ] - [ -0.0003485900000000, -0.0006609700000000, 0.0004133700000000 ] - [ -0.0003485900000000, 0.0006609700000000, 0.0004133700000000 ] - [ -0.0007646700000000, -0.0026702900000000, 0.0109785600000000 ] - [ -0.0032734500000000, 0.0000000000000000, 0.0058985500000000 ] - [ -0.0007646700000000, 0.0026702900000000, 0.0109785600000000 ] - [ -0.0037962300000000, 0.0000055600000000, 0.0046888000000000 ] - [ -0.0038778800000000, 0.0000000000000000, 0.0047795500000000 ] - [ -0.0037962300000000, -0.0000055600000000, 0.0046888000000000 ] - [ 0.0032800000000000, 0.0000000000000000, -0.0057840500000000 ] - [ 0.0019162900000000, 0.0017053600000000, -0.0058562000000000 ] - [ 0.0019162900000000, -0.0017053600000000, -0.0058562000000000 ] - [ 0.0042204300000000, 0.0000000000000000, -0.0057677300000000 ] - [ 0.0044051200000000, -0.0005720500000000, -0.0058132300000000 ] - [ 0.0044051200000000, 0.0005720500000000, -0.0058132300000000 ] - [ -0.0039068700000000, 0.0000000000000000, 0.0059010700000000 ] - [ -0.0037166900000000, 0.0001101300000000, 0.0059730900000000 ] - [ -0.0037166900000000, -0.0001101300000000, 0.0059730900000000 ] - [ -0.0038347500000000, 0.0000000000000000, 0.0049353600000000 ] - [ -0.0038442800000000, -0.0000022600000000, 0.0048907100000000 ] - [ -0.0038442800000000, 0.0000022600000000, 0.0048907100000000 ] - [ 0.0036085600000000, -0.0004248900000000, -0.0056316700000000 ] - [ 0.0037840600000000, 0.0000000000000000, -0.0051261800000000 ] - [ 0.0036085600000000, 0.0004248900000000, -0.0056316700000000 ] - [ 0.0037274500000000, 0.0000879500000000, -0.0054148100000000 ] - [ 0.0036218100000000, 0.0000000000000000, -0.0052378600000000 ] - [ 0.0037274500000000, -0.0000879500000000, -0.0054148100000000 ] - [ 0.0089056100000000, -0.0068839900000000, -0.0023215200000000 ] - [ 0.0038230700000000, 0.0000000000000000, -0.0072005400000000 ] - [ 0.0089056100000000, 0.0068839900000000, -0.0023215200000000 ] - [ 0.0038794500000000, 0.0000567300000000, -0.0067160900000000 ] - [ 0.0040928200000000, 0.0000000000000000, -0.0066572500000000 ] - [ 0.0038794500000000, -0.0000567300000000, -0.0067160900000000 ] - [ -0.0029468600000000, 0.0000000000000000, 0.0071861400000000 ] - [ -0.0038154800000000, -0.0001418100000000, 0.0067407800000000 ] - [ -0.0038154800000000, 0.0001418100000000, 0.0067407800000000 ] - [ -0.0040772200000000, 0.0000000000000000, 0.0070966700000000 ] - [ -0.0041608700000000, 0.0000260800000000, 0.0072339800000000 ] - [ -0.0041608700000000, -0.0000260800000000, 0.0072339800000000 ] - [ -0.0099187800000000, 0.0000000000000000, -0.0704425800000000 ] - [ -0.0068434100000000, 0.0001816800000000, -0.0022216300000000 ] - [ -0.0068434100000000, -0.0001816800000000, -0.0022216300000000 ] - [ -0.0061074400000000, 0.0000000000000000, -0.0011642000000000 ] - [ -0.0061282100000000, 0.0000205500000000, -0.0012599300000000 ] - [ -0.0061282100000000, -0.0000205500000000, -0.0012599300000000 ] - [ 0.0065751200000000, 0.0002269800000000, 0.0017853800000000 ] - [ 0.0077598300000000, 0.0000000000000000, 0.0021069300000000 ] - [ 0.0065751200000000, -0.0002269800000000, 0.0017853800000000 ] - [ 0.0061380900000000, 0.0000391800000000, 0.0016601400000000 ] - [ 0.0061249800000000, 0.0000000000000000, 0.0015904900000000 ] - [ 0.0061380900000000, -0.0000391800000000, 0.0016601400000000 ] - [ 0.0041978200000000, 0.0000000000000000, -0.0070454600000000 ] - [ 0.0039371800000000, 0.0001174000000000, -0.0072456700000000 ] - [ 0.0039371800000000, -0.0001174000000000, -0.0072456700000000 ] - [ 0.0040415100000000, 0.0000000000000000, -0.0067247800000000 ] - [ 0.0040460600000000, -0.0000008300000000, -0.0067205800000000 ] - [ 0.0040460600000000, 0.0000008300000000, -0.0067205800000000 ] - [ -0.0057870100000000, -0.0014420400000000, 0.0071775800000000 ] - [ -0.0040186500000000, 0.0000000000000000, 0.0068095600000000 ] - [ -0.0057870100000000, 0.0014420400000000, 0.0071775800000000 ] - [ -0.0039853900000000, -0.0000450600000000, 0.0069659300000000 ] - [ -0.0039344700000000, 0.0000000000000000, 0.0069858000000000 ] - [ -0.0039853900000000, 0.0000450600000000, 0.0069659300000000 ] - [ -0.0062917500000000, 0.0000567200000000, -0.0017935900000000 ] - [ -0.0063219600000000, 0.0000000000000000, -0.0019043000000000 ] - [ -0.0062917500000000, -0.0000567200000000, -0.0017935900000000 ] - [ -0.0061687200000000, -0.0000064000000000, -0.0013704500000000 ] - [ -0.0061853800000000, 0.0000000000000000, -0.0013525800000000 ] - [ -0.0061687200000000, 0.0000064000000000, -0.0013704500000000 ] - [ 0.0072289600000000, 0.0000000000000000, -0.0005322600000000 ] - [ 0.0060911100000000, -0.0000057300000000, 0.0016084800000000 ] - [ 0.0060911100000000, 0.0000057300000000, 0.0016084800000000 ] - [ 0.0059164500000000, 0.0000000000000000, 0.0005728500000000 ] - [ 0.0063485100000000, 0.0000599800000000, 0.0016968300000000 ] - [ 0.0063485100000000, -0.0000599800000000, 0.0016968300000000 ] - [ 0.0012121600000000, 0.0000000000000000, -0.0063060200000000 ] - [ 0.0020152900000000, 0.0000225000000000, -0.0068319200000000 ] - [ 0.0020152900000000, -0.0000225000000000, -0.0068319200000000 ] - [ 0.0019536600000000, 0.0000000000000000, -0.0062827700000000 ] - [ 0.0019576900000000, 0.0000853800000000, -0.0061700100000000 ] - [ 0.0019576900000000, -0.0000853800000000, -0.0061700100000000 ] - [ -0.0022802000000000, 0.0000925400000000, 0.0068997100000000 ] - [ -0.0021956000000000, 0.0000000000000000, 0.0066699100000000 ] - [ -0.0022802000000000, -0.0000925400000000, 0.0068997100000000 ] - [ -0.0043582400000000, 0.0040594500000000, 0.0107093000000000 ] - [ -0.0018851600000000, 0.0000000000000000, 0.0063562800000000 ] - [ -0.0043582400000000, -0.0040594500000000, 0.0107093000000000 ] - [ 0.0042565100000000, 0.0020396900000000, -0.0066601900000000 ] - [ 0.0020035200000000, 0.0000000000000000, -0.0066346400000000 ] - [ 0.0042565100000000, -0.0020396900000000, -0.0066601900000000 ] - [ 0.0020402100000000, 0.0000897900000000, -0.0064287600000000 ] - [ 0.0020245600000000, 0.0000000000000000, -0.0063397300000000 ] - [ 0.0020402100000000, -0.0000897900000000, -0.0064287600000000 ] - [ -0.0020131600000000, 0.0000000000000000, 0.0066074300000000 ] - [ -0.0018629800000000, 0.0000792600000000, 0.0067054300000000 ] - [ -0.0018629800000000, -0.0000792600000000, 0.0067054300000000 ] - [ -0.0022510300000000, 0.0000000000000000, 0.0065408100000000 ] - [ -0.0018810800000000, 0.0000489700000000, 0.0063673000000000 ] - [ -0.0018810800000000, -0.0000489700000000, 0.0063673000000000 ]- atom: 61 displacement: [ 0.0002652158240562, 0.0000000000000000, -0.0099964824096614 ] forces: - [ 0.0002480500000000, -0.0001923900000000, -0.0002045000000000 ] - [ 0.0002439100000000, 0.0000000000000000, -0.0005095300000000 ] - [ 0.0002480500000000, 0.0001923900000000, -0.0002045000000000 ] - [ -0.0001048100000000, -0.0001172800000000, 0.0001395400000000 ] - [ -0.0000953300000000, 0.0000000000000000, 0.0001017500000000 ] - [ -0.0001048100000000, 0.0001172800000000, 0.0001395400000000 ] - [ 0.0000516600000000, 0.0000267000000000, 0.0004633900000000 ] - [ 0.0001409600000000, 0.0000000000000000, 0.0009348600000000 ] - [ 0.0000516600000000, -0.0000267000000000, 0.0004633900000000 ] - [ -0.0001921000000000, 0.0002037300000000, -0.0002108100000000 ] - [ -0.0000484400000000, 0.0000000000000000, -0.0003617800000000 ] - [ -0.0001921000000000, -0.0002037300000000, -0.0002108100000000 ] - [ 0.0133332100000000, 0.0000000000000000, -0.0279403900000000 ] - [ -0.0004596100000000, -0.0002056000000000, -0.0003650000000000 ] - [ -0.0004596100000000, 0.0002056000000000, -0.0003650000000000 ] - [ 0.0001402200000000, 0.0000000000000000, 0.0000565100000000 ] - [ 0.0000478300000000, 0.0001082300000000, 0.0001760400000000 ] - [ 0.0000478300000000, -0.0001082300000000, 0.0001760400000000 ] - [ -0.0003287700000000, 0.0000000000000000, 0.0000867000000000 ] - [ -0.0001093600000000, 0.0000925400000000, 0.0003217600000000 ] - [ -0.0001093600000000, -0.0000925400000000, 0.0003217600000000 ] - [ -0.0051719300000000, 0.0000000000000000, -0.0157662400000000 ] - [ 0.0003461600000000, 0.0008376000000000, -0.0004104600000000 ] - [ 0.0003461600000000, -0.0008376000000000, -0.0004104600000000 ] - [ -0.0067882800000000, 0.0026759500000000, -0.0006134900000000 ] - [ -0.0043137700000000, 0.0000000000000000, 0.0044472700000000 ] - [ -0.0067882800000000, -0.0026759500000000, -0.0006134900000000 ] - [ -0.0038091900000000, -0.0000066000000000, 0.0056504300000000 ] - [ -0.0037304300000000, 0.0000000000000000, 0.0055573300000000 ] - [ -0.0038091900000000, 0.0000066000000000, 0.0056504300000000 ] - [ 0.0043292400000000, 0.0000000000000000, -0.0045567300000000 ] - [ 0.0057246000000000, -0.0017256800000000, -0.0044888500000000 ] - [ 0.0057246000000000, 0.0017256800000000, -0.0044888500000000 ] - [ 0.0033893900000000, 0.0000000000000000, -0.0045744900000000 ] - [ 0.0032088100000000, 0.0005662800000000, -0.0045351100000000 ] - [ 0.0032088100000000, -0.0005662800000000, -0.0045351100000000 ] - [ -0.0037023000000000, 0.0000000000000000, 0.0044431000000000 ] - [ -0.0038896600000000, -0.0001101900000000, 0.0043718700000000 ] - [ -0.0038896600000000, 0.0001101900000000, 0.0043718700000000 ] - [ -0.0037721600000000, 0.0000000000000000, 0.0054026200000000 ] - [ -0.0037605400000000, 0.0000046000000000, 0.0054490000000000 ] - [ -0.0037605400000000, -0.0000046000000000, 0.0054490000000000 ] - [ 0.0040001900000000, 0.0004269600000000, -0.0047101500000000 ] - [ 0.0038225600000000, 0.0000000000000000, -0.0052144800000000 ] - [ 0.0040001900000000, -0.0004269600000000, -0.0047101500000000 ] - [ 0.0038792800000000, -0.0000858400000000, -0.0049275800000000 ] - [ 0.0039838800000000, 0.0000000000000000, -0.0051009800000000 ] - [ 0.0038792800000000, 0.0000858400000000, -0.0049275800000000 ] - [ -0.0009459500000000, 0.0069697400000000, -0.0115123500000000 ] - [ 0.0041853800000000, 0.0000000000000000, -0.0065617100000000 ] - [ -0.0009459500000000, -0.0069697400000000, -0.0115123500000000 ] - [ 0.0041317800000000, -0.0000705500000000, -0.0070452000000000 ] - [ 0.0039205300000000, 0.0000000000000000, -0.0071027400000000 ] - [ 0.0041317800000000, 0.0000705500000000, -0.0070452000000000 ] - [ -0.0050746200000000, 0.0000000000000000, 0.0065752100000000 ] - [ -0.0041750900000000, 0.0001232900000000, 0.0070491000000000 ] - [ -0.0041750900000000, -0.0001232900000000, 0.0070491000000000 ] - [ -0.0039356700000000, 0.0000000000000000, 0.0066653300000000 ] - [ -0.0038530200000000, -0.0000117200000000, 0.0065307000000000 ] - [ -0.0038530200000000, 0.0000117200000000, 0.0065307000000000 ] - [ -0.0035008900000000, 0.0000000000000000, 0.0676367800000000 ] - [ -0.0055603400000000, -0.0001658300000000, -0.0008381900000000 ] - [ -0.0055603400000000, 0.0001658300000000, -0.0008381900000000 ] - [ -0.0062821100000000, 0.0000000000000000, -0.0018912600000000 ] - [ -0.0062599300000000, -0.0000074900000000, -0.0017935700000000 ] - [ -0.0062599300000000, 0.0000074900000000, -0.0017935700000000 ] - [ 0.0058094700000000, -0.0002434500000000, 0.0012708600000000 ] - [ 0.0046095500000000, 0.0000000000000000, 0.0009664100000000 ] - [ 0.0058094700000000, 0.0002434500000000, 0.0012708600000000 ] - [ 0.0062501600000000, -0.0000519200000000, 0.0013953100000000 ] - [ 0.0062627500000000, 0.0000000000000000, 0.0014640600000000 ] - [ 0.0062501600000000, 0.0000519200000000, 0.0013953100000000 ] - [ 0.0038133500000000, 0.0000000000000000, -0.0067170400000000 ] - [ 0.0040746800000000, -0.0001054300000000, -0.0065153700000000 ] - [ 0.0040746800000000, 0.0001054300000000, -0.0065153700000000 ] - [ 0.0039705300000000, 0.0000000000000000, -0.0070359300000000 ] - [ 0.0039654200000000, 0.0000144500000000, -0.0070390100000000 ] - [ 0.0039654200000000, -0.0000144500000000, -0.0070390100000000 ] - [ -0.0022213400000000, 0.0014325300000000, 0.0065892200000000 ] - [ -0.0039931300000000, 0.0000000000000000, 0.0069521600000000 ] - [ -0.0022213400000000, -0.0014325300000000, 0.0065892200000000 ] - [ -0.0040269700000000, 0.0000291500000000, 0.0067935800000000 ] - [ -0.0040773100000000, 0.0000000000000000, 0.0067755400000000 ] - [ -0.0040269700000000, -0.0000291500000000, 0.0067935800000000 ] - [ -0.0060968400000000, -0.0000695600000000, -0.0012631200000000 ] - [ -0.0060636100000000, 0.0000000000000000, -0.0011553300000000 ] - [ -0.0060968400000000, 0.0000695600000000, -0.0012631200000000 ] - [ -0.0062201500000000, -0.0000068400000000, -0.0016834700000000 ] - [ -0.0062054800000000, 0.0000000000000000, -0.0017042900000000 ] - [ -0.0062201500000000, 0.0000068400000000, -0.0016834700000000 ] - [ 0.0051509400000000, 0.0000000000000000, 0.0036115100000000 ] - [ 0.0062986100000000, 0.0000188800000000, 0.0014468100000000 ] - [ 0.0062986100000000, -0.0000188800000000, 0.0014468100000000 ] - [ 0.0064659600000000, 0.0000000000000000, 0.0024637200000000 ] - [ 0.0060410800000000, -0.0000462900000000, 0.0013592700000000 ] - [ 0.0060410800000000, 0.0000462900000000, 0.0013592700000000 ] - [ 0.0028524800000000, 0.0000000000000000, -0.0067133200000000 ] - [ 0.0020745400000000, -0.0000370800000000, -0.0061918900000000 ] - [ 0.0020745400000000, 0.0000370800000000, -0.0061918900000000 ] - [ 0.0021250000000000, 0.0000000000000000, -0.0067410300000000 ] - [ 0.0021267100000000, -0.0000946200000000, -0.0068470200000000 ] - [ 0.0021267100000000, 0.0000946200000000, -0.0068470200000000 ] - [ -0.0018050300000000, -0.0000814600000000, 0.0061207600000000 ] - [ -0.0018841400000000, 0.0000000000000000, 0.0063573900000000 ] - [ -0.0018050300000000, 0.0000814600000000, 0.0061207600000000 ] - [ 0.0002333400000000, -0.0039830300000000, 0.0023763000000000 ] - [ -0.0021926500000000, 0.0000000000000000, 0.0066682200000000 ] - [ 0.0002333400000000, 0.0039830300000000, 0.0023763000000000 ] - [ -0.0001516900000000, -0.0020101300000000, -0.0063594300000000 ] - [ 0.0020761600000000, 0.0000000000000000, -0.0063919800000000 ] - [ -0.0001516900000000, 0.0020101300000000, -0.0063594300000000 ] - [ 0.0020450700000000, -0.0000795600000000, -0.0065892200000000 ] - [ 0.0020549000000000, 0.0000000000000000, -0.0066853100000000 ] - [ 0.0020450700000000, 0.0000795600000000, -0.0065892200000000 ] - [ -0.0020678000000000, 0.0000000000000000, 0.0064199100000000 ] - [ -0.0022233000000000, -0.0000906900000000, 0.0063150300000000 ] - [ -0.0022233000000000, 0.0000906900000000, 0.0063150300000000 ] - [ -0.0018313700000000, 0.0000000000000000, 0.0064852300000000 ] - [ -0.0022037500000000, -0.0000599200000000, 0.0066513000000000 ] - [ -0.0022037500000000, 0.0000599200000000, 0.0066513000000000 ]- atom: 97 displacement: [ 0.0099999415218280, 0.0000000000000000, 0.0000341988306921 ] forces: - [ 0.0005849600000000, -0.0002015700000000, -0.0003195800000000 ] - [ 0.0003888900000000, 0.0000000000000000, -0.0000078100000000 ] - [ 0.0005849600000000, 0.0002015700000000, -0.0003195800000000 ] - [ -0.0002067700000000, -0.0001133200000000, 0.0003722700000000 ] - [ -0.0000428600000000, 0.0000000000000000, -0.0000410500000000 ] - [ -0.0002067700000000, 0.0001133200000000, 0.0003722700000000 ] - [ 0.0001260600000000, -0.0001317900000000, 0.0001693500000000 ] - [ 0.0000872700000000, 0.0000000000000000, 0.0001478000000000 ] - [ 0.0001260600000000, 0.0001317900000000, 0.0001693500000000 ] - [ 0.0081247700000000, -0.0083154700000000, -0.0036280600000000 ] - [ 0.0001997700000000, 0.0000000000000000, -0.0000574100000000 ] - [ 0.0081247700000000, 0.0083154700000000, -0.0036280600000000 ] - [ -0.0007138100000000, 0.0000000000000000, 0.0003013600000000 ] - [ -0.0004905500000000, -0.0001132100000000, 0.0000551500000000 ] - [ -0.0004905500000000, 0.0001132100000000, 0.0000551500000000 ] - [ -0.0000892000000000, 0.0000000000000000, 0.0000776400000000 ] - [ 0.0000298000000000, 0.0000661400000000, -0.0000680100000000 ] - [ 0.0000298000000000, -0.0000661400000000, -0.0000680100000000 ] - [ -0.0001540100000000, 0.0000000000000000, 0.0000798200000000 ] - [ -0.0001204800000000, 0.0000557400000000, 0.0000100400000000 ] - [ -0.0001204800000000, -0.0000557400000000, 0.0000100400000000 ] - [ -0.0005414800000000, 0.0000000000000000, -0.0001822200000000 ] - [ -0.0006007600000000, -0.0003244200000000, 0.0001341900000000 ] - [ -0.0006007600000000, 0.0003244200000000, 0.0001341900000000 ] - [ -0.0047008100000000, -0.0013006000000000, 0.0062246700000000 ] - [ -0.0034234700000000, 0.0000000000000000, 0.0051762300000000 ] - [ -0.0047008100000000, 0.0013006000000000, 0.0062246700000000 ] - [ -0.0036914700000000, -0.0000551200000000, 0.0053063200000000 ] - [ -0.0035596700000000, 0.0000000000000000, 0.0053735000000000 ] - [ -0.0036914700000000, 0.0000551200000000, 0.0053063200000000 ] - [ 0.0040573000000000, 0.0000000000000000, -0.0043194100000000 ] - [ 0.0039192900000000, -0.0003196700000000, -0.0049523900000000 ] - [ 0.0039192900000000, 0.0003196700000000, -0.0049523900000000 ] - [ 0.0043105100000000, 0.0000000000000000, -0.0063206200000000 ] - [ 0.0043464100000000, 0.0004227000000000, -0.0053893200000000 ] - [ 0.0043464100000000, -0.0004227000000000, -0.0053893200000000 ] - [ -0.0046493300000000, 0.0000000000000000, 0.0048285300000000 ] - [ -0.0045543900000000, 0.0010868000000000, 0.0051205200000000 ] - [ -0.0045543900000000, -0.0010868000000000, 0.0051205200000000 ] - [ -0.0037740400000000, 0.0000000000000000, 0.0053671900000000 ] - [ -0.0037880300000000, 0.0000744800000000, 0.0051895400000000 ] - [ -0.0037880300000000, -0.0000744800000000, 0.0051895400000000 ] - [ 0.0037233300000000, -0.0000959900000000, -0.0052229700000000 ] - [ 0.0035886200000000, 0.0000000000000000, -0.0055545800000000 ] - [ 0.0037233300000000, 0.0000959900000000, -0.0052229700000000 ] - [ 0.0033591500000000, 0.0007650100000000, -0.0047072500000000 ] - [ 0.0035764800000000, 0.0000000000000000, -0.0052448000000000 ] - [ 0.0033591500000000, -0.0007650100000000, -0.0047072500000000 ] - [ 0.0047001400000000, 0.0001117400000000, -0.0082195100000000 ] - [ 0.0040068100000000, 0.0000000000000000, -0.0068717100000000 ] - [ 0.0047001400000000, -0.0001117400000000, -0.0082195100000000 ] - [ 0.0039937900000000, 0.0000802700000000, -0.0068934000000000 ] - [ 0.0038397700000000, 0.0000000000000000, -0.0070809900000000 ] - [ 0.0039937900000000, -0.0000802700000000, -0.0068934000000000 ] - [ -0.0039847400000000, 0.0000000000000000, 0.0065351900000000 ] - [ -0.0042932200000000, 0.0002163600000000, 0.0066550100000000 ] - [ -0.0042932200000000, -0.0002163600000000, 0.0066550100000000 ] - [ -0.0043550600000000, 0.0000000000000000, 0.0069135900000000 ] - [ -0.0042400500000000, -0.0002873400000000, 0.0067250100000000 ] - [ -0.0042400500000000, 0.0002873400000000, 0.0067250100000000 ] - [ -0.0056020300000000, 0.0000000000000000, -0.0023449100000000 ] - [ -0.0057757300000000, 0.0005585900000000, -0.0015463900000000 ] - [ -0.0057757300000000, -0.0005585900000000, -0.0015463900000000 ] - [ -0.0061921400000000, 0.0000000000000000, -0.0016143200000000 ] - [ -0.0062803700000000, 0.0001229500000000, -0.0016136300000000 ] - [ -0.0062803700000000, -0.0001229500000000, -0.0016136300000000 ] - [ 0.0060720600000000, 0.0001783600000000, 0.0012876800000000 ] - [ 0.0060005000000000, 0.0000000000000000, 0.0013673600000000 ] - [ 0.0060720600000000, -0.0001783600000000, 0.0012876800000000 ] - [ 0.0058983500000000, -0.0008616900000000, -0.0007679100000000 ] - [ 0.0061828500000000, 0.0000000000000000, 0.0016800000000000 ] - [ 0.0058983500000000, 0.0008616900000000, -0.0007679100000000 ] - [ 0.0040848200000000, 0.0000000000000000, -0.0066844300000000 ] - [ 0.0042250400000000, -0.0002920600000000, -0.0065985400000000 ] - [ 0.0042250400000000, 0.0002920600000000, -0.0065985400000000 ] - [ 0.0041487300000000, 0.0000000000000000, -0.0068156600000000 ] - [ 0.0041048300000000, -0.0001490400000000, -0.0068779700000000 ] - [ 0.0041048300000000, 0.0001490400000000, -0.0068779700000000 ] - [ -0.0036440500000000, -0.0000103600000000, 0.0069940500000000 ] - [ -0.0035636000000000, 0.0000000000000000, 0.0073551700000000 ] - [ -0.0036440500000000, 0.0000103600000000, 0.0069940500000000 ] - [ -0.0039128900000000, -0.0000612600000000, 0.0067170900000000 ] - [ -0.0039017500000000, 0.0000000000000000, 0.0069578600000000 ] - [ -0.0039128900000000, 0.0000612600000000, 0.0067170900000000 ] - [ -0.0033874200000000, -0.0018193800000000, 0.0007413400000000 ] - [ -0.0063398700000000, 0.0000000000000000, -0.0015677000000000 ] - [ -0.0033874200000000, 0.0018193800000000, 0.0007413400000000 ] - [ -0.0062271200000000, -0.0000489900000000, -0.0015300000000000 ] - [ -0.0062053500000000, 0.0000000000000000, -0.0015435600000000 ] - [ -0.0062271200000000, 0.0000489900000000, -0.0015300000000000 ] - [ 0.0063954800000000, 0.0000000000000000, 0.0015619600000000 ] - [ 0.0064180500000000, 0.0001541900000000, 0.0017137100000000 ] - [ 0.0064180500000000, -0.0001541900000000, 0.0017137100000000 ] - [ 0.0062861200000000, 0.0000000000000000, 0.0013222500000000 ] - [ 0.0065428300000000, -0.0000186600000000, 0.0016983300000000 ] - [ 0.0065428300000000, 0.0000186600000000, 0.0016983300000000 ] - [ -0.0305414500000000, 0.0000000000000000, 0.0017091600000000 ] - [ 0.0014166100000000, -0.0005338300000000, -0.0061945900000000 ] - [ 0.0014166100000000, 0.0005338300000000, -0.0061945900000000 ] - [ 0.0019472000000000, 0.0000000000000000, -0.0064805000000000 ] - [ 0.0020833600000000, 0.0000289100000000, -0.0066141500000000 ] - [ 0.0020833600000000, -0.0000289100000000, -0.0066141500000000 ] - [ -0.0019356900000000, 0.0000770700000000, 0.0061143100000000 ] - [ -0.0019210200000000, 0.0000000000000000, 0.0064324800000000 ] - [ -0.0019356900000000, -0.0000770700000000, 0.0061143100000000 ] - [ 0.0012915500000000, 0.0029698300000000, 0.0079783300000000 ] - [ -0.0021969100000000, 0.0000000000000000, 0.0065638900000000 ] - [ 0.0012915500000000, -0.0029698300000000, 0.0079783300000000 ] - [ 0.0023080600000000, -0.0001789900000000, -0.0065935500000000 ] - [ 0.0021244700000000, 0.0000000000000000, -0.0064809100000000 ] - [ 0.0023080600000000, 0.0001789900000000, -0.0065935500000000 ] - [ 0.0020313100000000, 0.0000094000000000, -0.0065909100000000 ] - [ 0.0019922900000000, 0.0000000000000000, -0.0064765200000000 ] - [ 0.0020313100000000, -0.0000094000000000, -0.0065909100000000 ] - [ -0.0020951300000000, 0.0000000000000000, 0.0065157000000000 ] - [ -0.0021343300000000, 0.0000231400000000, 0.0065308800000000 ] - [ -0.0021343300000000, -0.0000231400000000, 0.0065308800000000 ] - [ 0.0046485000000000, 0.0000000000000000, 0.0032524000000000 ] - [ -0.0023253600000000, 0.0001872500000000, 0.0066753300000000 ] - [ -0.0023253600000000, -0.0001872500000000, 0.0066753300000000 ]- atom: 97 displacement: [ -0.0099999415218280, 0.0000000000000000, -0.0000341988306921 ] forces: - [ -0.0005855300000000, 0.0000262600000000, 0.0003168500000000 ] - [ -0.0003875500000000, 0.0000000000000000, 0.0000067100000000 ] - [ -0.0005855300000000, -0.0000262600000000, 0.0003168500000000 ] - [ 0.0002021000000000, -0.0000636000000000, -0.0003667700000000 ] - [ 0.0000403800000000, 0.0000000000000000, 0.0000424800000000 ] - [ 0.0002021000000000, 0.0000636000000000, -0.0003667700000000 ] - [ -0.0001269200000000, -0.0000489900000000, -0.0001685400000000 ] - [ -0.0000876700000000, 0.0000000000000000, -0.0001462600000000 ] - [ -0.0001269200000000, 0.0000489900000000, -0.0001685400000000 ] - [ -0.0083466700000000, 0.0084861300000000, 0.0037658300000000 ] - [ -0.0002074200000000, 0.0000000000000000, 0.0000583500000000 ] - [ -0.0083466700000000, -0.0084861300000000, 0.0037658300000000 ] - [ 0.0007089700000000, 0.0000000000000000, -0.0002956700000000 ] - [ 0.0004895600000000, 0.0002889300000000, -0.0000548500000000 ] - [ 0.0004895600000000, -0.0002889300000000, -0.0000548500000000 ] - [ 0.0000909300000000, 0.0000000000000000, -0.0000787900000000 ] - [ -0.0000279900000000, 0.0001103300000000, 0.0000670100000000 ] - [ -0.0000279900000000, -0.0001103300000000, 0.0000670100000000 ] - [ 0.0001541500000000, 0.0000000000000000, -0.0000782500000000 ] - [ 0.0001212200000000, 0.0001255200000000, -0.0000079800000000 ] - [ 0.0001212200000000, -0.0001255200000000, -0.0000079800000000 ] - [ 0.0005444700000000, 0.0000000000000000, 0.0001803300000000 ] - [ 0.0005982100000000, 0.0005010200000000, -0.0001324700000000 ] - [ 0.0005982100000000, -0.0005010200000000, -0.0001324700000000 ] - [ -0.0029011400000000, 0.0012991000000000, 0.0041163900000000 ] - [ -0.0041744800000000, 0.0000000000000000, 0.0051573700000000 ] - [ -0.0029011400000000, -0.0012991000000000, 0.0041163900000000 ] - [ -0.0039121000000000, 0.0000542000000000, 0.0050378300000000 ] - [ -0.0040445500000000, 0.0000000000000000, 0.0049678200000000 ] - [ -0.0039121000000000, -0.0000542000000000, 0.0050378300000000 ] - [ 0.0035590200000000, 0.0000000000000000, -0.0060225600000000 ] - [ 0.0036880900000000, 0.0003194800000000, -0.0053854400000000 ] - [ 0.0036880900000000, -0.0003194800000000, -0.0053854400000000 ] - [ 0.0033098400000000, 0.0000000000000000, -0.0040035100000000 ] - [ 0.0032662600000000, -0.0004187200000000, -0.0049495900000000 ] - [ 0.0032662600000000, 0.0004187200000000, -0.0049495900000000 ] - [ -0.0029645400000000, 0.0000000000000000, 0.0055083300000000 ] - [ -0.0030528100000000, -0.0010892500000000, 0.0052155500000000 ] - [ -0.0030528100000000, 0.0010892500000000, 0.0052155500000000 ] - [ -0.0038339700000000, 0.0000000000000000, 0.0049722100000000 ] - [ -0.0038177000000000, -0.0000732000000000, 0.0051516200000000 ] - [ -0.0038177000000000, 0.0000732000000000, 0.0051516200000000 ] - [ 0.0038814400000000, 0.0000953800000000, -0.0051170100000000 ] - [ 0.0040189800000000, 0.0000000000000000, -0.0047831700000000 ] - [ 0.0038814400000000, -0.0000953800000000, -0.0051170100000000 ] - [ 0.0042455700000000, -0.0007710600000000, -0.0056391400000000 ] - [ 0.0040241600000000, 0.0000000000000000, -0.0050930700000000 ] - [ 0.0042455700000000, 0.0007710600000000, -0.0056391400000000 ] - [ 0.0033192100000000, -0.0001254900000000, -0.0055574200000000 ] - [ 0.0040028900000000, 0.0000000000000000, -0.0068879600000000 ] - [ 0.0033192100000000, 0.0001254900000000, -0.0055574200000000 ] - [ 0.0040167100000000, -0.0000934100000000, -0.0068692400000000 ] - [ 0.0041703600000000, 0.0000000000000000, -0.0066821600000000 ] - [ 0.0040167100000000, 0.0000934100000000, -0.0068692400000000 ] - [ -0.0040394700000000, 0.0000000000000000, 0.0072436200000000 ] - [ -0.0037222100000000, -0.0001993900000000, 0.0071020200000000 ] - [ -0.0037222100000000, 0.0001993900000000, 0.0071020200000000 ] - [ -0.0036591300000000, 0.0000000000000000, 0.0068456700000000 ] - [ -0.0037748700000000, 0.0002987400000000, 0.0070329300000000 ] - [ -0.0037748700000000, -0.0002987400000000, 0.0070329300000000 ] - [ -0.0067656600000000, 0.0000000000000000, -0.0007363600000000 ] - [ -0.0066099300000000, -0.0005387600000000, -0.0015074700000000 ] - [ -0.0066099300000000, 0.0005387600000000, -0.0015074700000000 ] - [ -0.0061991100000000, 0.0000000000000000, -0.0014446700000000 ] - [ -0.0061098400000000, -0.0001094000000000, -0.0014423900000000 ] - [ -0.0061098400000000, 0.0001094000000000, -0.0014423900000000 ] - [ 0.0063161300000000, -0.0001913400000000, 0.0017667600000000 ] - [ 0.0063883400000000, 0.0000000000000000, 0.0016879800000000 ] - [ 0.0063161300000000, 0.0001913400000000, 0.0017667600000000 ] - [ 0.0064953500000000, 0.0008469100000000, 0.0038123400000000 ] - [ 0.0062064200000000, 0.0000000000000000, 0.0013743300000000 ] - [ 0.0064953500000000, -0.0008469100000000, 0.0038123400000000 ] - [ 0.0039289100000000, 0.0000000000000000, -0.0070777500000000 ] - [ 0.0037870100000000, 0.0003072800000000, -0.0071621900000000 ] - [ 0.0037870100000000, -0.0003072800000000, -0.0071621900000000 ] - [ 0.0038661700000000, 0.0000000000000000, -0.0069460000000000 ] - [ 0.0039103000000000, 0.0001622500000000, -0.0068813700000000 ] - [ 0.0039103000000000, -0.0001622500000000, -0.0068813700000000 ] - [ -0.0043657100000000, -0.0000022500000000, 0.0067659200000000 ] - [ -0.0044492500000000, 0.0000000000000000, 0.0064041900000000 ] - [ -0.0043657100000000, 0.0000022500000000, 0.0067659200000000 ] - [ -0.0040989700000000, 0.0000466700000000, 0.0070450700000000 ] - [ -0.0041092200000000, 0.0000000000000000, 0.0068036200000000 ] - [ -0.0040989700000000, -0.0000466700000000, 0.0070450700000000 ] - [ -0.0090236800000000, 0.0018277800000000, -0.0038171800000000 ] - [ -0.0060483800000000, 0.0000000000000000, -0.0014866500000000 ] - [ -0.0090236800000000, -0.0018277800000000, -0.0038171800000000 ] - [ -0.0061617000000000, 0.0000357400000000, -0.0015243900000000 ] - [ -0.0061845300000000, 0.0000000000000000, -0.0015138700000000 ] - [ -0.0061617000000000, -0.0000357400000000, -0.0015243900000000 ] - [ 0.0059950500000000, 0.0000000000000000, 0.0014957500000000 ] - [ 0.0059708800000000, -0.0001412500000000, 0.0013401000000000 ] - [ 0.0059708800000000, 0.0001412500000000, 0.0013401000000000 ] - [ 0.0061021000000000, 0.0000000000000000, 0.0017367200000000 ] - [ 0.0058486200000000, 0.0000342900000000, 0.0013580100000000 ] - [ 0.0058486200000000, -0.0000342900000000, 0.0013580100000000 ] - [ 0.0350509700000000, 0.0000000000000000, -0.0150417900000000 ] - [ 0.0026680200000000, 0.0004993900000000, -0.0068232800000000 ] - [ 0.0026680200000000, -0.0004993900000000, -0.0068232800000000 ] - [ 0.0021331300000000, 0.0000000000000000, -0.0065460200000000 ] - [ 0.0020026400000000, -0.0000405300000000, -0.0064069700000000 ] - [ 0.0020026400000000, 0.0000405300000000, -0.0064069700000000 ] - [ -0.0021511800000000, -0.0000670400000000, 0.0069039500000000 ] - [ -0.0021585800000000, 0.0000000000000000, 0.0065926900000000 ] - [ -0.0021511800000000, 0.0000670400000000, 0.0069039500000000 ] - [ -0.0053180200000000, -0.0028989600000000, 0.0050787800000000 ] - [ -0.0018876500000000, 0.0000000000000000, 0.0064629100000000 ] - [ -0.0053180200000000, 0.0028989600000000, 0.0050787800000000 ] - [ 0.0017782900000000, 0.0001878300000000, -0.0064270100000000 ] - [ 0.0019553500000000, 0.0000000000000000, -0.0065428800000000 ] - [ 0.0017782900000000, -0.0001878300000000, -0.0064270100000000 ] - [ 0.0020541900000000, 0.0000021400000000, -0.0064297800000000 ] - [ 0.0020870800000000, 0.0000000000000000, -0.0065498100000000 ] - [ 0.0020541900000000, -0.0000021400000000, -0.0064297800000000 ] - [ -0.0019843700000000, 0.0000000000000000, 0.0065096200000000 ] - [ -0.0019510300000000, -0.0000343200000000, 0.0064884500000000 ] - [ -0.0019510300000000, 0.0000343200000000, 0.0064884500000000 ] - [ -0.0088468400000000, 0.0000000000000000, 0.0098325900000000 ] - [ -0.0017544500000000, -0.0002036300000000, 0.0063420100000000 ] - [ -0.0017544500000000, 0.0002036300000000, 0.0063420100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001765300000000, 0.0000021300000000, 0.0003809300000000 ] - [ 0.0000005300000000, -0.0002169900000000, 0.0000002000000000 ] - [ 0.0001757900000000, 0.0001771100000000, -0.0003823900000000 ] - [ 0.0004658000000000, 0.0000597700000000, -0.0007294100000000 ] - [ 0.0000004200000000, -0.0001510800000000, -0.0000002600000000 ] - [ -0.0004656800000000, 0.0002357800000000, 0.0007302700000000 ] - [ -0.0000153100000000, -0.0000687500000000, -0.0000192800000000 ] - [ 0.0000001800000000, -0.0000458400000000, 0.0000005500000000 ] - [ 0.0000148800000000, 0.0001120600000000, 0.0000197700000000 ] - [ -0.0075941600000000, 0.0076863800000000, 0.0027807600000000 ] - [ 0.0000081700000000, -0.0009035500000000, -0.0000033100000000 ] - [ 0.0072179900000000, 0.0075764700000000, -0.0026384600000000 ] - [ -0.0000007000000000, 0.0004538500000000, -0.0000041500000000 ] - [ -0.0001707200000000, -0.0000984500000000, 0.0000389400000000 ] - [ 0.0001685200000000, -0.0002755100000000, -0.0000384100000000 ] - [ -0.0000000800000000, 0.0000257500000000, 0.0000004300000000 ] - [ 0.0000099500000000, 0.0000703200000000, -0.0000516500000000 ] - [ -0.0000093400000000, -0.0001067700000000, 0.0000519800000000 ] - [ -0.0000002400000000, 0.0000860500000000, 0.0000005000000000 ] - [ -0.0000408400000000, 0.0000509500000000, 0.0000106300000000 ] - [ 0.0000406100000000, -0.0001304400000000, -0.0000094200000000 ] - [ 0.0000016700000000, 0.0003055700000000, 0.0000004600000000 ] - [ -0.0003139400000000, -0.0003189900000000, 0.0000892700000000 ] - [ 0.0003125500000000, -0.0005014500000000, -0.0000906700000000 ] - [ -0.0044891600000000, 0.0001524100000000, 0.0055733000000000 ] - [ -0.0038055000000000, -0.0009547600000000, 0.0051748200000000 ] - [ -0.0031017400000000, 0.0001152000000000, 0.0047379600000000 ] - [ -0.0037722600000000, 0.0001652800000000, 0.0052244800000000 ] - [ -0.0038044400000000, -0.0005806700000000, 0.0051706800000000 ] - [ -0.0038340000000000, 0.0001657700000000, 0.0051194500000000 ] - [ 0.0038093500000000, 0.0006116700000000, -0.0051724000000000 ] - [ 0.0040116400000000, -0.0002647800000000, -0.0049743100000000 ] - [ 0.0035969100000000, -0.0002661400000000, -0.0053635400000000 ] - [ 0.0038067600000000, 0.0011613900000000, -0.0051577700000000 ] - [ 0.0032065400000000, -0.0007474900000000, -0.0053209700000000 ] - [ 0.0044008200000000, -0.0007522300000000, -0.0050206800000000 ] - [ -0.0038040400000000, 0.0015640900000000, 0.0051670300000000 ] - [ -0.0031747800000000, -0.0013534900000000, 0.0051904200000000 ] - [ -0.0044312800000000, -0.0013562600000000, 0.0051471500000000 ] - [ -0.0038037100000000, -0.0000455400000000, 0.0051700900000000 ] - [ -0.0037658000000000, 0.0000164300000000, 0.0051344700000000 ] - [ -0.0038395200000000, 0.0000147800000000, 0.0052067400000000 ] - [ 0.0038071500000000, 0.0001129400000000, -0.0051016200000000 ] - [ 0.0038037000000000, -0.0003399000000000, -0.0051693800000000 ] - [ 0.0037979600000000, 0.0001141800000000, -0.0052394800000000 ] - [ 0.0038081800000000, 0.0002000000000000, -0.0051120500000000 ] - [ 0.0038024500000000, -0.0003322400000000, -0.0051685400000000 ] - [ 0.0037943200000000, 0.0001989200000000, -0.0052256200000000 ] - [ 0.0046652200000000, -0.0000817000000000, -0.0082298400000000 ] - [ 0.0040062200000000, 0.0001036700000000, -0.0068827400000000 ] - [ 0.0033551300000000, -0.0000656500000000, -0.0055447400000000 ] - [ 0.0040407200000000, -0.0000721700000000, -0.0069193800000000 ] - [ 0.0040054200000000, 0.0002502500000000, -0.0068817600000000 ] - [ 0.0039707000000000, -0.0000563300000000, -0.0068447000000000 ] - [ -0.0040122800000000, -0.0001189400000000, 0.0068932100000000 ] - [ -0.0040780400000000, 0.0002448300000000, 0.0068489000000000 ] - [ -0.0039369700000000, 0.0002315700000000, 0.0069112000000000 ] - [ -0.0040046600000000, -0.0005948100000000, 0.0068794500000000 ] - [ -0.0035812100000000, 0.0006184600000000, 0.0072539400000000 ] - [ -0.0044298200000000, 0.0006041900000000, 0.0065072900000000 ] - [ -0.0061988100000000, -0.0001003600000000, -0.0015195800000000 ] - [ -0.0059212900000000, 0.0006360500000000, -0.0015493200000000 ] - [ -0.0064601800000000, 0.0006173100000000, -0.0015042900000000 ] - [ -0.0061949000000000, 0.0000025300000000, -0.0015296000000000 ] - [ -0.0063067400000000, 0.0000757900000000, -0.0016216300000000 ] - [ -0.0060813500000000, 0.0000634800000000, -0.0014351100000000 ] - [ 0.0062306400000000, -0.0001449800000000, 0.0016158600000000 ] - [ 0.0061945800000000, 0.0001570400000000, 0.0015282800000000 ] - [ 0.0061572500000000, -0.0001309300000000, 0.0014399900000000 ] - [ 0.0060235100000000, 0.0010711600000000, 0.0055575800000000 ] - [ 0.0061945300000000, 0.0000988000000000, 0.0015302600000000 ] - [ 0.0063611800000000, 0.0010834600000000, -0.0024778700000000 ] - [ 0.0040062000000000, -0.0003711400000000, -0.0068807600000000 ] - [ 0.0037752200000000, 0.0003343800000000, -0.0071523700000000 ] - [ 0.0042360900000000, 0.0003203900000000, -0.0066074400000000 ] - [ 0.0040062500000000, -0.0001427000000000, -0.0068809400000000 ] - [ 0.0038005500000000, 0.0001671500000000, -0.0068826100000000 ] - [ 0.0042112000000000, 0.0001536600000000, -0.0068781300000000 ] - [ -0.0040099500000000, -0.0000358100000000, 0.0068846100000000 ] - [ -0.0040057800000000, 0.0005786500000000, 0.0068804200000000 ] - [ -0.0040026700000000, -0.0000189000000000, 0.0068765400000000 ] - [ -0.0039823400000000, -0.0000428700000000, 0.0068609800000000 ] - [ -0.0040058900000000, 0.0000866700000000, 0.0068802100000000 ] - [ -0.0040287100000000, -0.0000286600000000, 0.0068980900000000 ] - [ -0.0089898300000000, 0.0013639600000000, -0.0036350200000000 ] - [ -0.0061957600000000, 0.0002270300000000, -0.0015287200000000 ] - [ -0.0034156800000000, 0.0013737100000000, 0.0005639800000000 ] - [ -0.0061584300000000, 0.0000087600000000, -0.0016111700000000 ] - [ -0.0061952400000000, 0.0000115800000000, -0.0015291300000000 ] - [ -0.0062305100000000, 0.0000222400000000, -0.0014443300000000 ] - [ 0.0061958000000000, -0.0000493200000000, 0.0015281300000000 ] - [ 0.0063360500000000, 0.0000893100000000, 0.0016159700000000 ] - [ 0.0060532200000000, 0.0000765100000000, 0.0014386500000000 ] - [ 0.0061950600000000, -0.0001539600000000, 0.0015288700000000 ] - [ 0.0063958100000000, 0.0000190300000000, 0.0015877100000000 ] - [ 0.0059941600000000, 0.0000049900000000, 0.0014678900000000 ] - [ 0.0023313700000000, -0.0337972500000000, -0.0066526500000000 ] - [ 0.0025672800000000, 0.0057921300000000, -0.0068814500000000 ] - [ 0.0015313900000000, 0.0057005500000000, -0.0061452500000000 ] - [ 0.0020401100000000, -0.0000896600000000, -0.0065134600000000 ] - [ 0.0020075100000000, 0.0000399800000000, -0.0064325800000000 ] - [ 0.0020775000000000, 0.0000519000000000, -0.0065881000000000 ] - [ -0.0019697400000000, 0.0000569000000000, 0.0061580200000000 ] - [ -0.0020396600000000, 0.0000520500000000, 0.0065120800000000 ] - [ -0.0021161700000000, 0.0000465300000000, 0.0068605900000000 ] - [ 0.0009092100000000, 0.0020448700000000, 0.0077343000000000 ] - [ -0.0020391600000000, 0.0003683600000000, 0.0065138600000000 ] - [ -0.0049511200000000, 0.0020164700000000, 0.0053092200000000 ] - [ 0.0022270300000000, -0.0001081000000000, -0.0065475100000000 ] - [ 0.0020408100000000, 0.0001279800000000, -0.0065124400000000 ] - [ 0.0018600000000000, -0.0001172300000000, -0.0064711900000000 ] - [ 0.0020393200000000, 0.0000203500000000, -0.0065160600000000 ] - [ 0.0020397800000000, -0.0000033100000000, -0.0065132500000000 ] - [ 0.0020464000000000, 0.0000091200000000, -0.0065050000000000 ] - [ -0.0020396500000000, 0.0000049300000000, 0.0065125600000000 ] - [ -0.0020137600000000, -0.0000197100000000, 0.0064651600000000 ] - [ -0.0020714200000000, -0.0000081800000000, 0.0065545600000000 ] - [ -0.0020302000000000, -0.0015252500000000, 0.0065068000000000 ] - [ -0.0018440900000000, -0.0003974400000000, 0.0064262200000000 ] - [ -0.0022354800000000, -0.0003773000000000, 0.0065912500000000 ]- atom: 97 displacement: [ -0.0002652158240562, 0.0000000000000000, 0.0099964824096614 ] forces: - [ -0.0003029300000000, 0.0000459800000000, 0.0000138500000000 ] - [ -0.0001314600000000, 0.0000000000000000, -0.0000015700000000 ] - [ -0.0003029300000000, -0.0000459800000000, 0.0000138500000000 ] - [ 0.0006612400000000, -0.0000955800000000, -0.0008152400000000 ] - [ 0.0001373200000000, 0.0000000000000000, -0.0000039600000000 ] - [ 0.0006612400000000, 0.0000955800000000, -0.0008152400000000 ] - [ -0.0000850300000000, -0.0000843700000000, -0.0004582700000000 ] - [ -0.0000149000000000, 0.0000000000000000, -0.0003309500000000 ] - [ -0.0000850300000000, 0.0000843700000000, -0.0004582700000000 ] - [ -0.0031167200000000, 0.0023982200000000, 0.0005286000000000 ] - [ -0.0000144600000000, 0.0000000000000000, 0.0003314200000000 ] - [ -0.0031167200000000, -0.0023982200000000, 0.0005286000000000 ] - [ 0.0004369100000000, 0.0000000000000000, -0.0001118600000000 ] - [ 0.0001196300000000, 0.0001844500000000, 0.0000314100000000 ] - [ 0.0001196300000000, -0.0001844500000000, 0.0000314100000000 ] - [ -0.0000341700000000, 0.0000000000000000, -0.0000788100000000 ] - [ -0.0001193200000000, 0.0000670200000000, 0.0000019800000000 ] - [ -0.0001193200000000, -0.0000670200000000, 0.0000019800000000 ] - [ 0.0001762900000000, 0.0000000000000000, -0.0003986600000000 ] - [ 0.0001313100000000, 0.0002606800000000, -0.0004449500000000 ] - [ 0.0001313100000000, -0.0002606800000000, -0.0004449500000000 ] - [ 0.0003346300000000, 0.0000000000000000, 0.0003241400000000 ] - [ 0.0000270600000000, -0.0000326200000000, 0.0004358300000000 ] - [ 0.0000270600000000, 0.0000326200000000, 0.0004358300000000 ] - [ -0.0034836200000000, 0.0003900300000000, 0.0054770000000000 ] - [ -0.0040233600000000, 0.0000000000000000, 0.0054586700000000 ] - [ -0.0034836200000000, -0.0003900300000000, 0.0054770000000000 ] - [ -0.0040532400000000, -0.0000857500000000, 0.0046078400000000 ] - [ -0.0043296900000000, 0.0000000000000000, 0.0046846500000000 ] - [ -0.0040532400000000, 0.0000857500000000, 0.0046078400000000 ] - [ 0.0042512200000000, 0.0000000000000000, -0.0064030100000000 ] - [ 0.0037573200000000, 0.0004497500000000, -0.0053410300000000 ] - [ 0.0037573200000000, -0.0004497500000000, -0.0053410300000000 ] - [ 0.0025934800000000, 0.0000000000000000, -0.0067737900000000 ] - [ 0.0029617900000000, -0.0007346700000000, -0.0048913900000000 ] - [ 0.0029617900000000, 0.0007346700000000, -0.0048913900000000 ] - [ -0.0038306400000000, 0.0000000000000000, 0.0055234600000000 ] - [ -0.0039708700000000, 0.0004361900000000, 0.0053001800000000 ] - [ -0.0039708700000000, -0.0004361900000000, 0.0053001800000000 ] - [ -0.0037919600000000, 0.0000000000000000, 0.0048126700000000 ] - [ -0.0038183000000000, 0.0000300100000000, 0.0048776800000000 ] - [ -0.0038183000000000, -0.0000300100000000, 0.0048776800000000 ] - [ 0.0039429800000000, -0.0000270500000000, -0.0053319000000000 ] - [ 0.0038840700000000, 0.0000000000000000, -0.0054120800000000 ] - [ 0.0039429800000000, 0.0000270500000000, -0.0053319000000000 ] - [ 0.0040906000000000, -0.0003462900000000, -0.0053528600000000 ] - [ 0.0038727800000000, 0.0000000000000000, -0.0049246300000000 ] - [ 0.0040906000000000, 0.0003462900000000, -0.0053528600000000 ] - [ 0.0033933000000000, -0.0000848000000000, -0.0057714500000000 ] - [ 0.0039691800000000, 0.0000000000000000, -0.0070232400000000 ] - [ 0.0033933000000000, 0.0000848000000000, -0.0057714500000000 ] - [ 0.0042151500000000, 0.0001790900000000, -0.0065276600000000 ] - [ 0.0042144200000000, 0.0000000000000000, -0.0065403200000000 ] - [ 0.0042151500000000, -0.0001790900000000, -0.0065276600000000 ] - [ -0.0061811700000000, 0.0000000000000000, 0.0112836800000000 ] - [ -0.0038396400000000, -0.0001505400000000, 0.0069893000000000 ] - [ -0.0038396400000000, 0.0001505400000000, 0.0069893000000000 ] - [ -0.0038864500000000, 0.0000000000000000, 0.0078596000000000 ] - [ -0.0035161100000000, 0.0006261100000000, 0.0073099900000000 ] - [ -0.0035161100000000, -0.0006261100000000, 0.0073099900000000 ] - [ -0.0065098500000000, 0.0000000000000000, -0.0013139200000000 ] - [ -0.0064283500000000, -0.0003030600000000, -0.0018505300000000 ] - [ -0.0064283500000000, 0.0003030600000000, -0.0018505300000000 ] - [ -0.0061015800000000, 0.0000000000000000, -0.0012961100000000 ] - [ -0.0059316200000000, -0.0001533300000000, -0.0011807500000000 ] - [ -0.0059316200000000, 0.0001533300000000, -0.0011807500000000 ] - [ 0.0063218900000000, -0.0003225300000000, 0.0019261600000000 ] - [ 0.0063249300000000, 0.0000000000000000, 0.0016929500000000 ] - [ 0.0063218900000000, 0.0003225300000000, 0.0019261600000000 ] - [ 0.0058225700000000, 0.0018536000000000, 0.0057681200000000 ] - [ 0.0061978700000000, 0.0000000000000000, 0.0013676200000000 ] - [ 0.0058225700000000, -0.0018536000000000, 0.0057681200000000 ] - [ 0.0039313100000000, 0.0000000000000000, -0.0070679400000000 ] - [ 0.0039949400000000, -0.0000163400000000, -0.0069587600000000 ] - [ 0.0039949400000000, 0.0000163400000000, -0.0069587600000000 ] - [ 0.0038126800000000, 0.0000000000000000, -0.0068330000000000 ] - [ 0.0037915100000000, 0.0001748700000000, -0.0067494300000000 ] - [ 0.0037915100000000, -0.0001748700000000, -0.0067494300000000 ] - [ -0.0040314500000000, -0.0000779300000000, 0.0069697100000000 ] - [ -0.0036640100000000, 0.0000000000000000, 0.0072296600000000 ] - [ -0.0040314500000000, 0.0000779300000000, 0.0069697100000000 ] - [ -0.0040444600000000, -0.0000098400000000, 0.0070079200000000 ] - [ -0.0040808800000000, 0.0000000000000000, 0.0069150800000000 ] - [ -0.0040444600000000, 0.0000098400000000, 0.0070079200000000 ] - [ -0.0053767100000000, -0.0008231700000000, -0.0017040200000000 ] - [ -0.0062086900000000, 0.0000000000000000, -0.0016486200000000 ] - [ -0.0053767100000000, 0.0008231700000000, -0.0017040200000000 ] - [ -0.0061628400000000, 0.0000046500000000, -0.0014465500000000 ] - [ -0.0061826700000000, 0.0000000000000000, -0.0013556800000000 ] - [ -0.0061628400000000, -0.0000046500000000, -0.0014465500000000 ] - [ 0.0060346800000000, 0.0000000000000000, 0.0016188800000000 ] - [ 0.0060939500000000, 0.0000064300000000, 0.0017163100000000 ] - [ 0.0060939500000000, -0.0000064300000000, 0.0017163100000000 ] - [ 0.0060571200000000, 0.0000000000000000, 0.0015571700000000 ] - [ 0.0061705100000000, -0.0000014900000000, 0.0013789500000000 ] - [ 0.0061705100000000, 0.0000014900000000, 0.0013789500000000 ] - [ 0.0113367500000000, 0.0000000000000000, -0.0233860500000000 ] - [ 0.0023742900000000, 0.0003666700000000, -0.0070562900000000 ] - [ 0.0023742900000000, -0.0003666700000000, -0.0070562900000000 ] - [ 0.0020727000000000, 0.0000000000000000, -0.0060414000000000 ] - [ 0.0019373200000000, -0.0000838300000000, -0.0062724700000000 ] - [ 0.0019373200000000, 0.0000838300000000, -0.0062724700000000 ] - [ -0.0024399200000000, -0.0003448000000000, 0.0071809500000000 ] - [ -0.0021235700000000, 0.0000000000000000, 0.0066389000000000 ] - [ -0.0024399200000000, 0.0003448000000000, 0.0071809500000000 ] - [ -0.0006826300000000, 0.0011394900000000, 0.0064663900000000 ] - [ -0.0019858800000000, 0.0000000000000000, 0.0063420500000000 ] - [ -0.0006826300000000, -0.0011394900000000, 0.0064663900000000 ] - [ 0.0019537100000000, 0.0000491100000000, -0.0068207400000000 ] - [ 0.0020700300000000, 0.0000000000000000, -0.0066905300000000 ] - [ 0.0019537100000000, -0.0000491100000000, -0.0068207400000000 ] - [ 0.0019624200000000, 0.0000108100000000, -0.0062614300000000 ] - [ 0.0020771300000000, 0.0000000000000000, -0.0063529100000000 ] - [ 0.0019624200000000, -0.0000108100000000, -0.0062614300000000 ] - [ -0.0020365300000000, 0.0000000000000000, 0.0066285000000000 ] - [ -0.0020206000000000, -0.0000507500000000, 0.0066837800000000 ] - [ -0.0020206000000000, 0.0000507500000000, 0.0066837800000000 ] - [ -0.0055159200000000, 0.0000000000000000, 0.0082751700000000 ] - [ -0.0018679600000000, -0.0000933700000000, 0.0062861500000000 ] - [ -0.0018679600000000, 0.0000933700000000, 0.0062861500000000 ]- atom: 97 displacement: [ 0.0002652158240562, 0.0000000000000000, -0.0099964824096614 ] forces: - [ 0.0003084600000000, -0.0002227000000000, -0.0000210700000000 ] - [ 0.0001344900000000, 0.0000000000000000, -0.0000004500000000 ] - [ 0.0003084600000000, 0.0002227000000000, -0.0000210700000000 ] - [ -0.0006556300000000, -0.0000822600000000, 0.0008136900000000 ] - [ -0.0001362800000000, 0.0000000000000000, 0.0000050300000000 ] - [ -0.0006556300000000, 0.0000822600000000, 0.0008136900000000 ] - [ 0.0000878400000000, -0.0000977000000000, 0.0004597500000000 ] - [ 0.0000161500000000, 0.0000000000000000, 0.0003309100000000 ] - [ 0.0000878400000000, 0.0000977000000000, 0.0004597500000000 ] - [ 0.0030755500000000, -0.0025310100000000, -0.0005520600000000 ] - [ 0.0000086400000000, 0.0000000000000000, -0.0003278400000000 ] - [ 0.0030755500000000, 0.0025310100000000, -0.0005520600000000 ] - [ -0.0004428100000000, 0.0000000000000000, 0.0001113000000000 ] - [ -0.0001242100000000, -0.0000097000000000, -0.0000335400000000 ] - [ -0.0001242100000000, 0.0000097000000000, -0.0000335400000000 ] - [ 0.0000328100000000, 0.0000000000000000, 0.0000805900000000 ] - [ 0.0001179100000000, 0.0001097100000000, 0.0000000100000000 ] - [ 0.0001179100000000, -0.0001097100000000, 0.0000000100000000 ] - [ -0.0001795200000000, 0.0000000000000000, 0.0003982700000000 ] - [ -0.0001351900000000, -0.0000821700000000, 0.0004431500000000 ] - [ -0.0001351900000000, 0.0000821700000000, 0.0004431500000000 ] - [ -0.0003324700000000, 0.0000000000000000, -0.0003267200000000 ] - [ -0.0000253700000000, 0.0002169300000000, -0.0004393400000000 ] - [ -0.0000253700000000, -0.0002169300000000, -0.0004393400000000 ] - [ -0.0040962500000000, -0.0003662000000000, 0.0048440300000000 ] - [ -0.0035793000000000, 0.0000000000000000, 0.0048745700000000 ] - [ -0.0040962500000000, 0.0003662000000000, 0.0048440300000000 ] - [ -0.0035544200000000, 0.0000821000000000, 0.0057343200000000 ] - [ -0.0032812100000000, 0.0000000000000000, 0.0056537300000000 ] - [ -0.0035544200000000, -0.0000821000000000, 0.0057343200000000 ] - [ 0.0033511200000000, 0.0000000000000000, -0.0039475700000000 ] - [ 0.0038483300000000, -0.0004548100000000, -0.0050019200000000 ] - [ 0.0038483300000000, 0.0004548100000000, -0.0050019200000000 ] - [ 0.0050216500000000, 0.0000000000000000, -0.0035419600000000 ] - [ 0.0046418800000000, 0.0007358100000000, -0.0054425500000000 ] - [ 0.0046418800000000, -0.0007358100000000, -0.0054425500000000 ] - [ -0.0037867000000000, 0.0000000000000000, 0.0048103300000000 ] - [ -0.0036427100000000, -0.0004258900000000, 0.0050379400000000 ] - [ -0.0036427100000000, 0.0004258900000000, 0.0050379400000000 ] - [ -0.0038146300000000, 0.0000000000000000, 0.0055274500000000 ] - [ -0.0037866500000000, -0.0000288400000000, 0.0054632000000000 ] - [ -0.0037866500000000, 0.0000288400000000, 0.0054632000000000 ] - [ 0.0036602800000000, 0.0000265400000000, -0.0050123800000000 ] - [ 0.0037217800000000, 0.0000000000000000, -0.0049315500000000 ] - [ 0.0036602800000000, -0.0000265400000000, -0.0050123800000000 ] - [ 0.0035145500000000, 0.0003461700000000, -0.0049837000000000 ] - [ 0.0037365400000000, 0.0000000000000000, -0.0054103700000000 ] - [ 0.0035145500000000, -0.0003461700000000, -0.0049837000000000 ] - [ 0.0046269700000000, 0.0000728300000000, -0.0080020400000000 ] - [ 0.0040439000000000, 0.0000000000000000, -0.0067351600000000 ] - [ 0.0046269700000000, -0.0000728300000000, -0.0080020400000000 ] - [ 0.0037964100000000, -0.0001920700000000, -0.0072315300000000 ] - [ 0.0037962900000000, 0.0000000000000000, -0.0072228300000000 ] - [ 0.0037964100000000, 0.0001920700000000, -0.0072315300000000 ] - [ -0.0017973700000000, 0.0000000000000000, 0.0023583300000000 ] - [ -0.0041746300000000, 0.0001663100000000, 0.0067715700000000 ] - [ -0.0041746300000000, -0.0001663100000000, 0.0067715700000000 ] - [ -0.0041321400000000, 0.0000000000000000, 0.0059206700000000 ] - [ -0.0044920900000000, -0.0006073100000000, 0.0064519500000000 ] - [ -0.0044920900000000, 0.0006073100000000, 0.0064519500000000 ] - [ -0.0058711100000000, 0.0000000000000000, -0.0017475800000000 ] - [ -0.0059571900000000, 0.0003192500000000, -0.0012002500000000 ] - [ -0.0059571900000000, -0.0003192500000000, -0.0012002500000000 ] - [ -0.0062883000000000, 0.0000000000000000, -0.0017629400000000 ] - [ -0.0064553500000000, 0.0001661700000000, -0.0018761200000000 ] - [ -0.0064553500000000, -0.0001661700000000, -0.0018761200000000 ] - [ 0.0060657300000000, 0.0003129300000000, 0.0011272000000000 ] - [ 0.0060640600000000, 0.0000000000000000, 0.0013651800000000 ] - [ 0.0060657300000000, -0.0003129300000000, 0.0011272000000000 ] - [ 0.0065527600000000, -0.0018378200000000, -0.0026662900000000 ] - [ 0.0061917600000000, 0.0000000000000000, 0.0016866600000000 ] - [ 0.0065527600000000, 0.0018378200000000, -0.0026662900000000 ] - [ 0.0040852900000000, 0.0000000000000000, -0.0066889200000000 ] - [ 0.0040179900000000, 0.0000282400000000, -0.0067979100000000 ] - [ 0.0040179900000000, -0.0000282400000000, -0.0067979100000000 ] - [ 0.0041989000000000, 0.0000000000000000, -0.0069301800000000 ] - [ 0.0042175000000000, -0.0001591300000000, -0.0070118700000000 ] - [ 0.0042175000000000, 0.0001591300000000, -0.0070118700000000 ] - [ -0.0039766700000000, 0.0000634100000000, 0.0067934000000000 ] - [ -0.0043465600000000, 0.0000000000000000, 0.0065358000000000 ] - [ -0.0039766700000000, -0.0000634100000000, 0.0067934000000000 ] - [ -0.0039669600000000, -0.0000045500000000, 0.0067508700000000 ] - [ -0.0039326000000000, 0.0000000000000000, 0.0068443300000000 ] - [ -0.0039669600000000, 0.0000045500000000, 0.0067508700000000 ] - [ -0.0069967100000000, 0.0008033800000000, -0.0013298300000000 ] - [ -0.0061813900000000, 0.0000000000000000, -0.0014072900000000 ] - [ -0.0069967100000000, -0.0008033800000000, -0.0013298300000000 ] - [ -0.0062273500000000, -0.0000174200000000, -0.0016093400000000 ] - [ -0.0062079700000000, 0.0000000000000000, -0.0017022900000000 ] - [ -0.0062273500000000, 0.0000174200000000, -0.0016093400000000 ] - [ 0.0063580000000000, 0.0000000000000000, 0.0014401800000000 ] - [ 0.0062980400000000, 0.0000074600000000, 0.0013407100000000 ] - [ 0.0062980400000000, -0.0000074600000000, 0.0013407100000000 ] - [ 0.0063315100000000, 0.0000000000000000, 0.0014973300000000 ] - [ 0.0062164200000000, 0.0000136800000000, 0.0016727900000000 ] - [ 0.0062164200000000, -0.0000136800000000, 0.0016727900000000 ] - [ -0.0072616400000000, 0.0000000000000000, 0.0104726000000000 ] - [ 0.0017088000000000, -0.0003966000000000, -0.0059621800000000 ] - [ 0.0017088000000000, 0.0003966000000000, -0.0059621800000000 ] - [ 0.0020053800000000, 0.0000000000000000, -0.0069848000000000 ] - [ 0.0021480600000000, 0.0000733800000000, -0.0067480700000000 ] - [ 0.0021480600000000, -0.0000733800000000, -0.0067480700000000 ] - [ -0.0016401700000000, 0.0003615400000000, 0.0058335300000000 ] - [ -0.0019560200000000, 0.0000000000000000, 0.0063877400000000 ] - [ -0.0016401700000000, -0.0003615400000000, 0.0058335300000000 ] - [ -0.0034058200000000, -0.0011291900000000, 0.0065500900000000 ] - [ -0.0020960200000000, 0.0000000000000000, 0.0066823600000000 ] - [ -0.0034058200000000, 0.0011291900000000, 0.0065500900000000 ] - [ 0.0021321600000000, -0.0000369900000000, -0.0062008900000000 ] - [ 0.0020112800000000, 0.0000000000000000, -0.0063355500000000 ] - [ 0.0021321600000000, 0.0000369900000000, -0.0062008900000000 ] - [ 0.0021246000000000, -0.0000000300000000, -0.0067595700000000 ] - [ 0.0020023300000000, 0.0000000000000000, -0.0066725800000000 ] - [ 0.0021246000000000, 0.0000000300000000, -0.0067595700000000 ] - [ -0.0020446200000000, 0.0000000000000000, 0.0063983700000000 ] - [ -0.0020665700000000, 0.0000402600000000, 0.0063368200000000 ] - [ -0.0020665700000000, -0.0000402600000000, 0.0063368200000000 ] - [ 0.0014315200000000, 0.0000000000000000, 0.0047436200000000 ] - [ -0.0022176800000000, 0.0000820200000000, 0.0067330400000000 ] - [ -0.0022176800000000, -0.0000820200000000, 0.0067330400000000 ]