# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9675ca0-97da-4588-b7a1-37a6bb970033/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 Hg4As2I3 / Pa-3 (205) / materials id 28590](https://mdr.nims.go.jp/datasets/55890e20-1b42-49e5-972f-a020320fbb4e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.017055310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.017055310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.017055310000000 ] # c points: - symbol: As # 1 coordinates: [ 0.110604130000000, 0.110604130000000, 0.110604130000000 ] mass: 74.921600 - symbol: As # 2 coordinates: [ 0.389395870000000, 0.889395870000000, 0.610604130000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.610604130000000, 0.389395870000000, 0.889395870000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.889395870000000, 0.610604130000000, 0.389395870000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.889395870000000, 0.889395870000000, 0.889395870000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.610604130000000, 0.110604130000000, 0.389395870000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.389395870000000, 0.610604130000000, 0.110604130000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.110604130000000, 0.389395870000000, 0.610604130000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.446358600000000, 0.446358600000000, 0.446358600000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.053641400000000, 0.553641400000000, 0.946358600000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.946358600000000, 0.053641400000000, 0.553641400000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.553641400000000, 0.946358600000000, 0.053641400000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.553641400000000, 0.553641400000000, 0.553641400000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.946358600000000, 0.446358600000000, 0.053641400000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.053641400000000, 0.946358600000000, 0.446358600000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.446358600000000, 0.053641400000000, 0.946358600000000 ] mass: 74.921600 - symbol: I # 17 coordinates: [ 0.188989550000000, 0.443304180000000, 0.259581460000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.259581460000000, 0.188989550000000, 0.443304180000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.443304180000000, 0.259581460000000, 0.188989550000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.056695820000000, 0.740418540000000, 0.688989550000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.759581460000000, 0.311010450000000, 0.556695820000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.556695820000000, 0.759581460000000, 0.311010450000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.240418540000000, 0.811010450000000, 0.943304180000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.740418540000000, 0.688989550000000, 0.056695820000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.943304180000000, 0.240418540000000, 0.811010450000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.688989550000000, 0.056695820000000, 0.740418540000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.811010450000000, 0.943304180000000, 0.240418540000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.311010450000000, 0.556695820000000, 0.759581460000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.811010450000000, 0.556695820000000, 0.740418540000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.740418540000000, 0.811010450000000, 0.556695820000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.556695820000000, 0.740418540000000, 0.811010450000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.943304180000000, 0.259581460000000, 0.311010450000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.240418540000000, 0.688989550000000, 0.443304180000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.443304180000000, 0.240418540000000, 0.688989550000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.759581460000000, 0.188989550000000, 0.056695820000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.259581460000000, 0.311010450000000, 0.943304180000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.056695820000000, 0.759581460000000, 0.188989550000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.311010450000000, 0.943304180000000, 0.259581460000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.188989550000000, 0.056695820000000, 0.759581460000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.688989550000000, 0.443304180000000, 0.240418540000000 ] mass: 126.904470 - symbol: Hg # 41 coordinates: [ 0.223552350000000, 0.223552350000000, 0.223552350000000 ] mass: 200.590000 - symbol: Hg # 42 coordinates: [ 0.276447650000000, 0.776447650000000, 0.723552350000000 ] mass: 200.590000 - symbol: Hg # 43 coordinates: [ 0.723552350000000, 0.276447650000000, 0.776447650000000 ] mass: 200.590000 - symbol: Hg # 44 coordinates: [ 0.776447650000000, 0.723552350000000, 0.276447650000000 ] mass: 200.590000 - symbol: Hg # 45 coordinates: [ 0.776447650000000, 0.776447650000000, 0.776447650000000 ] mass: 200.590000 - symbol: Hg # 46 coordinates: [ 0.723552350000000, 0.223552350000000, 0.276447650000000 ] mass: 200.590000 - symbol: Hg # 47 coordinates: [ 0.276447650000000, 0.723552350000000, 0.223552350000000 ] mass: 200.590000 - symbol: Hg # 48 coordinates: [ 0.223552350000000, 0.276447650000000, 0.723552350000000 ] mass: 200.590000 - symbol: Hg # 49 coordinates: [ 0.036768620000000, 0.008805280000000, 0.260343710000000 ] mass: 200.590000 - symbol: Hg # 50 coordinates: [ 0.260343710000000, 0.036768620000000, 0.008805280000000 ] mass: 200.590000 - symbol: Hg # 51 coordinates: [ 0.008805280000000, 0.260343710000000, 0.036768620000000 ] mass: 200.590000 - symbol: Hg # 52 coordinates: [ 0.491194720000000, 0.739656290000000, 0.536768620000000 ] mass: 200.590000 - symbol: Hg # 53 coordinates: [ 0.760343710000000, 0.463231380000000, 0.991194720000000 ] mass: 200.590000 - symbol: Hg # 54 coordinates: [ 0.991194720000000, 0.760343710000000, 0.463231380000000 ] mass: 200.590000 - symbol: Hg # 55 coordinates: [ 0.239656290000000, 0.963231380000000, 0.508805280000000 ] mass: 200.590000 - symbol: Hg # 56 coordinates: [ 0.739656290000000, 0.536768620000000, 0.491194720000000 ] mass: 200.590000 - symbol: Hg # 57 coordinates: [ 0.508805280000000, 0.239656290000000, 0.963231380000000 ] mass: 200.590000 - symbol: Hg # 58 coordinates: [ 0.536768620000000, 0.491194720000000, 0.739656290000000 ] mass: 200.590000 - symbol: Hg # 59 coordinates: [ 0.963231380000000, 0.508805280000000, 0.239656290000000 ] mass: 200.590000 - symbol: Hg # 60 coordinates: [ 0.463231380000000, 0.991194720000000, 0.760343710000000 ] mass: 200.590000 - symbol: Hg # 61 coordinates: [ 0.963231380000000, 0.991194720000000, 0.739656290000000 ] mass: 200.590000 - symbol: Hg # 62 coordinates: [ 0.739656290000000, 0.963231380000000, 0.991194720000000 ] mass: 200.590000 - symbol: Hg # 63 coordinates: [ 0.991194720000000, 0.739656290000000, 0.963231380000000 ] mass: 200.590000 - symbol: Hg # 64 coordinates: [ 0.508805280000000, 0.260343710000000, 0.463231380000000 ] mass: 200.590000 - symbol: Hg # 65 coordinates: [ 0.239656290000000, 0.536768620000000, 0.008805280000000 ] mass: 200.590000 - symbol: Hg # 66 coordinates: [ 0.008805280000000, 0.239656290000000, 0.536768620000000 ] mass: 200.590000 - symbol: Hg # 67 coordinates: [ 0.760343710000000, 0.036768620000000, 0.491194720000000 ] mass: 200.590000 - symbol: Hg # 68 coordinates: [ 0.260343710000000, 0.463231380000000, 0.508805280000000 ] mass: 200.590000 - symbol: Hg # 69 coordinates: [ 0.491194720000000, 0.760343710000000, 0.036768620000000 ] mass: 200.590000 - symbol: Hg # 70 coordinates: [ 0.463231380000000, 0.508805280000000, 0.260343710000000 ] mass: 200.590000 - symbol: Hg # 71 coordinates: [ 0.036768620000000, 0.491194720000000, 0.760343710000000 ] mass: 200.590000 - symbol: Hg # 72 coordinates: [ 0.536768620000000, 0.008805280000000, 0.239656290000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.076822290155883, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.076822290155883, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.076822290155883 ] # c*unit_cell: lattice: - [ 13.017055310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.017055310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.017055310000000 ] # c points: - symbol: As # 1 coordinates: [ 0.110604130000000, 0.110604130000000, 0.110604130000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.389395870000000, 0.889395870000000, 0.610604130000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.610604130000000, 0.389395870000000, 0.889395870000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.889395870000000, 0.610604130000000, 0.389395870000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.889395870000000, 0.889395870000000, 0.889395870000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.610604130000000, 0.110604130000000, 0.389395870000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.389395870000000, 0.610604130000000, 0.110604130000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.110604130000000, 0.389395870000000, 0.610604130000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.446358600000000, 0.446358600000000, 0.446358600000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.053641400000000, 0.553641400000000, 0.946358600000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.946358600000000, 0.053641400000000, 0.553641400000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.553641400000000, 0.946358600000000, 0.053641400000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.553641400000000, 0.553641400000000, 0.553641400000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.946358600000000, 0.446358600000000, 0.053641400000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.053641400000000, 0.946358600000000, 0.446358600000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.446358600000000, 0.053641400000000, 0.946358600000000 ] mass: 74.921600 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.188989550000000, 0.443304180000000, 0.259581460000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.259581460000000, 0.188989550000000, 0.443304180000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.443304180000000, 0.259581460000000, 0.188989550000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.056695820000000, 0.740418540000000, 0.688989550000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.759581460000000, 0.311010450000000, 0.556695820000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.556695820000000, 0.759581460000000, 0.311010450000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.240418540000000, 0.811010450000000, 0.943304180000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.740418540000000, 0.688989550000000, 0.056695820000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.943304180000000, 0.240418540000000, 0.811010450000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.688989550000000, 0.056695820000000, 0.740418540000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.811010450000000, 0.943304180000000, 0.240418540000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.311010450000000, 0.556695820000000, 0.759581460000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.811010450000000, 0.556695820000000, 0.740418540000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.740418540000000, 0.811010450000000, 0.556695820000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.556695820000000, 0.740418540000000, 0.811010450000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.943304180000000, 0.259581460000000, 0.311010450000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.240418540000000, 0.688989550000000, 0.443304180000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.443304180000000, 0.240418540000000, 0.688989550000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.759581460000000, 0.188989550000000, 0.056695820000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.259581460000000, 0.311010450000000, 0.943304180000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.056695820000000, 0.759581460000000, 0.188989550000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.311010450000000, 0.943304180000000, 0.259581460000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.188989550000000, 0.056695820000000, 0.759581460000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.688989550000000, 0.443304180000000, 0.240418540000000 ] mass: 126.904470 reduced_to: 40 - symbol: Hg # 41 coordinates: [ 0.223552350000000, 0.223552350000000, 0.223552350000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 42 coordinates: [ 0.276447650000000, 0.776447650000000, 0.723552350000000 ] mass: 200.590000 reduced_to: 42 - symbol: Hg # 43 coordinates: [ 0.723552350000000, 0.276447650000000, 0.776447650000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 44 coordinates: [ 0.776447650000000, 0.723552350000000, 0.276447650000000 ] mass: 200.590000 reduced_to: 44 - symbol: Hg # 45 coordinates: [ 0.776447650000000, 0.776447650000000, 0.776447650000000 ] mass: 200.590000 reduced_to: 45 - symbol: Hg # 46 coordinates: [ 0.723552350000000, 0.223552350000000, 0.276447650000000 ] mass: 200.590000 reduced_to: 46 - symbol: Hg # 47 coordinates: [ 0.276447650000000, 0.723552350000000, 0.223552350000000 ] mass: 200.590000 reduced_to: 47 - symbol: Hg # 48 coordinates: [ 0.223552350000000, 0.276447650000000, 0.723552350000000 ] mass: 200.590000 reduced_to: 48 - symbol: Hg # 49 coordinates: [ 0.036768620000000, 0.008805280000000, 0.260343710000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 50 coordinates: [ 0.260343710000000, 0.036768620000000, 0.008805280000000 ] mass: 200.590000 reduced_to: 50 - symbol: Hg # 51 coordinates: [ 0.008805280000000, 0.260343710000000, 0.036768620000000 ] mass: 200.590000 reduced_to: 51 - symbol: Hg # 52 coordinates: [ 0.491194720000000, 0.739656290000000, 0.536768620000000 ] mass: 200.590000 reduced_to: 52 - symbol: Hg # 53 coordinates: [ 0.760343710000000, 0.463231380000000, 0.991194720000000 ] mass: 200.590000 reduced_to: 53 - symbol: Hg # 54 coordinates: [ 0.991194720000000, 0.760343710000000, 0.463231380000000 ] mass: 200.590000 reduced_to: 54 - symbol: Hg # 55 coordinates: [ 0.239656290000000, 0.963231380000000, 0.508805280000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 56 coordinates: [ 0.739656290000000, 0.536768620000000, 0.491194720000000 ] mass: 200.590000 reduced_to: 56 - symbol: Hg # 57 coordinates: [ 0.508805280000000, 0.239656290000000, 0.963231380000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 58 coordinates: [ 0.536768620000000, 0.491194720000000, 0.739656290000000 ] mass: 200.590000 reduced_to: 58 - symbol: Hg # 59 coordinates: [ 0.963231380000000, 0.508805280000000, 0.239656290000000 ] mass: 200.590000 reduced_to: 59 - symbol: Hg # 60 coordinates: [ 0.463231380000000, 0.991194720000000, 0.760343710000000 ] mass: 200.590000 reduced_to: 60 - symbol: Hg # 61 coordinates: [ 0.963231380000000, 0.991194720000000, 0.739656290000000 ] mass: 200.590000 reduced_to: 61 - symbol: Hg # 62 coordinates: [ 0.739656290000000, 0.963231380000000, 0.991194720000000 ] mass: 200.590000 reduced_to: 62 - symbol: Hg # 63 coordinates: [ 0.991194720000000, 0.739656290000000, 0.963231380000000 ] mass: 200.590000 reduced_to: 63 - symbol: Hg # 64 coordinates: [ 0.508805280000000, 0.260343710000000, 0.463231380000000 ] mass: 200.590000 reduced_to: 64 - symbol: Hg # 65 coordinates: [ 0.239656290000000, 0.536768620000000, 0.008805280000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.008805280000000, 0.239656290000000, 0.536768620000000 ] mass: 200.590000 reduced_to: 66 - symbol: Hg # 67 coordinates: [ 0.760343710000000, 0.036768620000000, 0.491194720000000 ] mass: 200.590000 reduced_to: 67 - symbol: Hg # 68 coordinates: [ 0.260343710000000, 0.463231380000000, 0.508805280000000 ] mass: 200.590000 reduced_to: 68 - symbol: Hg # 69 coordinates: [ 0.491194720000000, 0.760343710000000, 0.036768620000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.463231380000000, 0.508805280000000, 0.260343710000000 ] mass: 200.590000 reduced_to: 70 - symbol: Hg # 71 coordinates: [ 0.036768620000000, 0.491194720000000, 0.760343710000000 ] mass: 200.590000 reduced_to: 71 - symbol: Hg # 72 coordinates: [ 0.536768620000000, 0.008805280000000, 0.239656290000000 ] mass: 200.590000 reduced_to: 72supercell: lattice: - [ 13.017055310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.017055310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.017055310000000 ] # c points: - symbol: As # 1 coordinates: [ 0.110604130000000, 0.110604130000000, 0.110604130000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.389395870000000, 0.889395870000000, 0.610604130000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.610604130000000, 0.389395870000000, 0.889395870000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.889395870000000, 0.610604130000000, 0.389395870000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.889395870000000, 0.889395870000000, 0.889395870000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.610604130000000, 0.110604130000000, 0.389395870000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.389395870000000, 0.610604130000000, 0.110604130000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.110604130000000, 0.389395870000000, 0.610604130000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.446358600000000, 0.446358600000000, 0.446358600000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.053641400000000, 0.553641400000000, 0.946358600000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.946358600000000, 0.053641400000000, 0.553641400000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.553641400000000, 0.946358600000000, 0.053641400000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.553641400000000, 0.553641400000000, 0.553641400000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.946358600000000, 0.446358600000000, 0.053641400000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.053641400000000, 0.946358600000000, 0.446358600000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.446358600000000, 0.053641400000000, 0.946358600000000 ] mass: 74.921600 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.188989550000000, 0.443304180000000, 0.259581460000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.259581460000000, 0.188989550000000, 0.443304180000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.443304180000000, 0.259581460000000, 0.188989550000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.056695820000000, 0.740418540000000, 0.688989550000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.759581460000000, 0.311010450000000, 0.556695820000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.556695820000000, 0.759581460000000, 0.311010450000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.240418540000000, 0.811010450000000, 0.943304180000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.740418540000000, 0.688989550000000, 0.056695820000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.943304180000000, 0.240418540000000, 0.811010450000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.688989550000000, 0.056695820000000, 0.740418540000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.811010450000000, 0.943304180000000, 0.240418540000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.311010450000000, 0.556695820000000, 0.759581460000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.811010450000000, 0.556695820000000, 0.740418540000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.740418540000000, 0.811010450000000, 0.556695820000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.556695820000000, 0.740418540000000, 0.811010450000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.943304180000000, 0.259581460000000, 0.311010450000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.240418540000000, 0.688989550000000, 0.443304180000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.443304180000000, 0.240418540000000, 0.688989550000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.759581460000000, 0.188989550000000, 0.056695820000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.259581460000000, 0.311010450000000, 0.943304180000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.056695820000000, 0.759581460000000, 0.188989550000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.311010450000000, 0.943304180000000, 0.259581460000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.188989550000000, 0.056695820000000, 0.759581460000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.688989550000000, 0.443304180000000, 0.240418540000000 ] mass: 126.904470 reduced_to: 40 - symbol: Hg # 41 coordinates: [ 0.223552350000000, 0.223552350000000, 0.223552350000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 42 coordinates: [ 0.276447650000000, 0.776447650000000, 0.723552350000000 ] mass: 200.590000 reduced_to: 42 - symbol: Hg # 43 coordinates: [ 0.723552350000000, 0.276447650000000, 0.776447650000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 44 coordinates: [ 0.776447650000000, 0.723552350000000, 0.276447650000000 ] mass: 200.590000 reduced_to: 44 - symbol: Hg # 45 coordinates: [ 0.776447650000000, 0.776447650000000, 0.776447650000000 ] mass: 200.590000 reduced_to: 45 - symbol: Hg # 46 coordinates: [ 0.723552350000000, 0.223552350000000, 0.276447650000000 ] mass: 200.590000 reduced_to: 46 - symbol: Hg # 47 coordinates: [ 0.276447650000000, 0.723552350000000, 0.223552350000000 ] mass: 200.590000 reduced_to: 47 - symbol: Hg # 48 coordinates: [ 0.223552350000000, 0.276447650000000, 0.723552350000000 ] mass: 200.590000 reduced_to: 48 - symbol: Hg # 49 coordinates: [ 0.036768620000000, 0.008805280000000, 0.260343710000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 50 coordinates: [ 0.260343710000000, 0.036768620000000, 0.008805280000000 ] mass: 200.590000 reduced_to: 50 - symbol: Hg # 51 coordinates: [ 0.008805280000000, 0.260343710000000, 0.036768620000000 ] mass: 200.590000 reduced_to: 51 - symbol: Hg # 52 coordinates: [ 0.491194720000000, 0.739656290000000, 0.536768620000000 ] mass: 200.590000 reduced_to: 52 - symbol: Hg # 53 coordinates: [ 0.760343710000000, 0.463231380000000, 0.991194720000000 ] mass: 200.590000 reduced_to: 53 - symbol: Hg # 54 coordinates: [ 0.991194720000000, 0.760343710000000, 0.463231380000000 ] mass: 200.590000 reduced_to: 54 - symbol: Hg # 55 coordinates: [ 0.239656290000000, 0.963231380000000, 0.508805280000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 56 coordinates: [ 0.739656290000000, 0.536768620000000, 0.491194720000000 ] mass: 200.590000 reduced_to: 56 - symbol: Hg # 57 coordinates: [ 0.508805280000000, 0.239656290000000, 0.963231380000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 58 coordinates: [ 0.536768620000000, 0.491194720000000, 0.739656290000000 ] mass: 200.590000 reduced_to: 58 - symbol: Hg # 59 coordinates: [ 0.963231380000000, 0.508805280000000, 0.239656290000000 ] mass: 200.590000 reduced_to: 59 - symbol: Hg # 60 coordinates: [ 0.463231380000000, 0.991194720000000, 0.760343710000000 ] mass: 200.590000 reduced_to: 60 - symbol: Hg # 61 coordinates: [ 0.963231380000000, 0.991194720000000, 0.739656290000000 ] mass: 200.590000 reduced_to: 61 - symbol: Hg # 62 coordinates: [ 0.739656290000000, 0.963231380000000, 0.991194720000000 ] mass: 200.590000 reduced_to: 62 - symbol: Hg # 63 coordinates: [ 0.991194720000000, 0.739656290000000, 0.963231380000000 ] mass: 200.590000 reduced_to: 63 - symbol: Hg # 64 coordinates: [ 0.508805280000000, 0.260343710000000, 0.463231380000000 ] mass: 200.590000 reduced_to: 64 - symbol: Hg # 65 coordinates: [ 0.239656290000000, 0.536768620000000, 0.008805280000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.008805280000000, 0.239656290000000, 0.536768620000000 ] mass: 200.590000 reduced_to: 66 - symbol: Hg # 67 coordinates: [ 0.760343710000000, 0.036768620000000, 0.491194720000000 ] mass: 200.590000 reduced_to: 67 - symbol: Hg # 68 coordinates: [ 0.260343710000000, 0.463231380000000, 0.508805280000000 ] mass: 200.590000 reduced_to: 68 - symbol: Hg # 69 coordinates: [ 0.491194720000000, 0.760343710000000, 0.036768620000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.463231380000000, 0.508805280000000, 0.260343710000000 ] mass: 200.590000 reduced_to: 70 - symbol: Hg # 71 coordinates: [ 0.036768620000000, 0.491194720000000, 0.760343710000000 ] mass: 200.590000 reduced_to: 71 - symbol: Hg # 72 coordinates: [ 0.536768620000000, 0.008805280000000, 0.239656290000000 ] mass: 200.590000 reduced_to: 72displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1044713300000000, 0.0134957100000000, 0.0138542600000000 ] - [ 0.0006240200000000, 0.0005416400000000, -0.0002676100000000 ] - [ -0.0004699100000000, 0.0002662200000000, 0.0003644100000000 ] - [ 0.0004246100000000, -0.0003650100000000, 0.0005394000000000 ] - [ 0.0003710900000000, 0.0002570200000000, 0.0002560000000000 ] - [ -0.0002426300000000, -0.0003543800000000, 0.0003819500000000 ] - [ 0.0004175400000000, -0.0003847900000000, -0.0003500600000000 ] - [ -0.0003788800000000, 0.0003489600000000, -0.0003546600000000 ] - [ -0.0008753300000000, -0.0009093300000000, -0.0009814000000000 ] - [ 0.0010208800000000, 0.0004506300000000, -0.0009556400000000 ] - [ -0.0006152900000000, 0.0004508000000000, 0.0013343300000000 ] - [ 0.0012143200000000, -0.0008901600000000, 0.0006519200000000 ] - [ 0.0008672500000000, 0.0009196300000000, 0.0009135300000000 ] - [ -0.0018873700000000, -0.0006977500000000, 0.0020506700000000 ] - [ 0.0000601200000000, -0.0004403200000000, 0.0005171900000000 ] - [ -0.0002083100000000, -0.0004190300000000, -0.0029762000000000 ] - [ 0.0006885700000000, -0.0021436900000000, -0.0000213300000000 ] - [ -0.0001782000000000, 0.0008026200000000, -0.0006113700000000 ] - [ 0.0030054600000000, 0.0009868300000000, 0.0001952600000000 ] - [ 0.0001878500000000, -0.0000088600000000, 0.0002755400000000 ] - [ -0.0000466900000000, 0.0000398200000000, -0.0001879300000000 ] - [ 0.0002499300000000, -0.0000808600000000, -0.0000931800000000 ] - [ 0.0004427500000000, 0.0015306900000000, 0.0005119700000000 ] - [ 0.0000370600000000, 0.0001099000000000, 0.0000901500000000 ] - [ -0.0001539600000000, -0.0001887600000000, -0.0000684100000000 ] - [ 0.0004578300000000, 0.0000857400000000, -0.0000996200000000 ] - [ 0.0020789900000000, 0.0011384900000000, -0.0003032400000000 ] - [ -0.0001364200000000, 0.0001767900000000, -0.0000221600000000 ] - [ 0.0000050500000000, 0.0000226800000000, 0.0000742000000000 ] - [ 0.0000748900000000, -0.0000525200000000, 0.0000088300000000 ] - [ 0.0000643400000000, 0.0000069100000000, -0.0000177200000000 ] - [ 0.0022800000000000, -0.0019103200000000, -0.0024120900000000 ] - [ 0.0000598800000000, -0.0000716100000000, -0.0001237400000000 ] - [ -0.0000709700000000, 0.0001845000000000, -0.0001244700000000 ] - [ 0.0012881000000000, 0.0000579300000000, 0.0001487200000000 ] - [ 0.0014388200000000, 0.0014763200000000, -0.0011856400000000 ] - [ 0.0000506800000000, -0.0003996800000000, -0.0000923900000000 ] - [ 0.0021155100000000, -0.0016177000000000, 0.0014956100000000 ] - [ 0.0002958300000000, -0.0000935500000000, 0.0006252700000000 ] - [ 0.0002311200000000, 0.0000171200000000, 0.0001885400000000 ] - [ 0.0218777900000000, 0.0223518700000000, 0.0221536900000000 ] - [ -0.0002698900000000, -0.0003818600000000, -0.0002389600000000 ] - [ 0.0004168900000000, -0.0004377300000000, -0.0001459600000000 ] - [ -0.0003416000000000, -0.0001080900000000, -0.0003127500000000 ] - [ -0.0002363300000000, -0.0002372000000000, -0.0002329000000000 ] - [ -0.0002192900000000, 0.0002733000000000, -0.0004670900000000 ] - [ -0.0002699700000000, 0.0003425900000000, 0.0003204100000000 ] - [ 0.0003890500000000, 0.0000016200000000, 0.0004047600000000 ] - [ 0.0106722500000000, 0.0094078200000000, -0.0196372100000000 ] - [ 0.0391802700000000, -0.0184205200000000, -0.0250787500000000 ] - [ 0.0198449800000000, -0.0249353900000000, 0.0090399400000000 ] - [ 0.0000997100000000, -0.0002558300000000, 0.0000258200000000 ] - [ 0.0002733700000000, 0.0000674700000000, 0.0001393100000000 ] - [ 0.0001764900000000, 0.0004393100000000, 0.0001168500000000 ] - [ -0.0003971500000000, -0.0003495800000000, -0.0001244300000000 ] - [ -0.0002882400000000, -0.0000795900000000, 0.0001196000000000 ] - [ -0.0004282200000000, -0.0003390200000000, 0.0001884300000000 ] - [ 0.0000546500000000, 0.0001463000000000, -0.0002353800000000 ] - [ -0.0004107100000000, 0.0001252800000000, -0.0005000600000000 ] - [ 0.0003435100000000, 0.0002925000000000, 0.0008599600000000 ] - [ -0.0003683100000000, 0.0002972000000000, -0.0003776700000000 ] - [ -0.0005424200000000, -0.0001409700000000, 0.0000999900000000 ] - [ -0.0001481600000000, -0.0001147400000000, 0.0001791100000000 ] - [ -0.0000738100000000, 0.0003022700000000, 0.0000089600000000 ] - [ -0.0002366900000000, -0.0002430200000000, -0.0003052200000000 ] - [ -0.0001400400000000, -0.0004205800000000, 0.0002351800000000 ] - [ 0.0002505700000000, -0.0000044200000000, 0.0003668900000000 ] - [ 0.0003378600000000, 0.0000894400000000, 0.0000132700000000 ] - [ 0.0003508400000000, 0.0003659400000000, 0.0000039300000000 ] - [ 0.0001420400000000, -0.0004367800000000, 0.0002238300000000 ] - [ -0.0000990600000000, 0.0001210800000000, 0.0002625300000000 ] - [ -0.0002575700000000, -0.0000573100000000, -0.0003349600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1022217000000000, -0.0145509200000000, -0.0141936700000000 ] - [ 0.0001256800000000, 0.0002034800000000, -0.0004752700000000 ] - [ -0.0002718000000000, 0.0004758300000000, 0.0003779600000000 ] - [ 0.0003223400000000, -0.0003790900000000, 0.0002046200000000 ] - [ 0.0003788900000000, 0.0004881700000000, 0.0004866700000000 ] - [ -0.0004973100000000, -0.0003901200000000, 0.0003605000000000 ] - [ 0.0003305100000000, -0.0003605200000000, -0.0003938000000000 ] - [ -0.0003605700000000, 0.0003920600000000, -0.0003873500000000 ] - [ -0.0009504000000000, -0.0009191100000000, -0.0008538200000000 ] - [ 0.0008060100000000, 0.0013824100000000, -0.0008700400000000 ] - [ -0.0012239300000000, 0.0013936500000000, 0.0005055300000000 ] - [ 0.0006186900000000, -0.0009359500000000, 0.0011720400000000 ] - [ 0.0009520500000000, 0.0008967800000000, 0.0009048600000000 ] - [ 0.0000738700000000, -0.0010943300000000, -0.0002227800000000 ] - [ 0.0018091800000000, -0.0014049400000000, -0.0023418700000000 ] - [ -0.0015510200000000, 0.0022485900000000, 0.0010999500000000 ] - [ -0.0006265800000000, 0.0020698500000000, -0.0001720000000000 ] - [ -0.0000185300000000, -0.0007427900000000, 0.0005643600000000 ] - [ -0.0029880100000000, -0.0011636800000000, -0.0001444800000000 ] - [ -0.0001343700000000, 0.0002010400000000, -0.0002165300000000 ] - [ -0.0001416400000000, -0.0001004300000000, 0.0002380100000000 ] - [ -0.0001984800000000, -0.0001136300000000, 0.0000352200000000 ] - [ -0.0002447000000000, -0.0015623200000000, -0.0005534400000000 ] - [ 0.0001584500000000, -0.0000517800000000, -0.0000416500000000 ] - [ 0.0001125800000000, 0.0003793600000000, 0.0000033500000000 ] - [ -0.0003874800000000, -0.0000350700000000, 0.0002870800000000 ] - [ -0.0021637500000000, -0.0012032200000000, 0.0004962700000000 ] - [ 0.0000787700000000, -0.0001252500000000, -0.0001700400000000 ] - [ -0.0000607400000000, 0.0000252500000000, 0.0001159400000000 ] - [ 0.0001203200000000, -0.0000064700000000, 0.0000397400000000 ] - [ -0.0000126000000000, 0.0001823200000000, -0.0000428800000000 ] - [ -0.0023427500000000, 0.0017376300000000, 0.0023817600000000 ] - [ 0.0001332400000000, 0.0001297600000000, 0.0000717100000000 ] - [ 0.0000236700000000, 0.0000072700000000, 0.0001794700000000 ] - [ -0.0015000000000000, -0.0000024800000000, -0.0000999900000000 ] - [ -0.0016157800000000, -0.0015101800000000, 0.0011173000000000 ] - [ 0.0000041200000000, 0.0002127400000000, 0.0001513100000000 ] - [ -0.0021477100000000, 0.0015435100000000, -0.0016605900000000 ] - [ -0.0002305500000000, 0.0001400900000000, -0.0008098000000000 ] - [ -0.0001679200000000, -0.0000650300000000, 0.0000030100000000 ] - [ -0.0210497600000000, -0.0212717100000000, -0.0210884100000000 ] - [ -0.0002699400000000, -0.0001641000000000, 0.0007740500000000 ] - [ 0.0001274500000000, -0.0001071100000000, -0.0003999700000000 ] - [ -0.0001988200000000, 0.0006550700000000, -0.0002308000000000 ] - [ -0.0003030800000000, -0.0003066900000000, -0.0003120800000000 ] - [ 0.0007659000000000, 0.0002708100000000, -0.0000778300000000 ] - [ -0.0002710900000000, 0.0001994000000000, 0.0002243100000000 ] - [ 0.0001603100000000, -0.0005422800000000, 0.0001395000000000 ] - [ -0.0107028300000000, -0.0098077800000000, 0.0203952900000000 ] - [ -0.0376820100000000, 0.0176767700000000, 0.0238882300000000 ] - [ -0.0202905400000000, 0.0259858600000000, -0.0093322100000000 ] - [ 0.0002134400000000, -0.0002877600000000, -0.0001005300000000 ] - [ 0.0002688100000000, 0.0000079800000000, 0.0001690200000000 ] - [ 0.0001355100000000, 0.0001047900000000, -0.0000434200000000 ] - [ -0.0001491200000000, 0.0004170000000000, -0.0001823000000000 ] - [ -0.0002507200000000, 0.0000055500000000, 0.0001896000000000 ] - [ 0.0001263900000000, -0.0002033800000000, -0.0001118300000000 ] - [ -0.0001229200000000, 0.0001625300000000, -0.0003084400000000 ] - [ 0.0004795400000000, -0.0004331500000000, -0.0000449100000000 ] - [ -0.0002610200000000, 0.0000175600000000, -0.0003180700000000 ] - [ 0.0004426500000000, 0.0000135300000000, -0.0001710300000000 ] - [ 0.0000102100000000, 0.0002150200000000, 0.0002105800000000 ] - [ 0.0004602100000000, -0.0004275300000000, -0.0001080100000000 ] - [ -0.0002305600000000, 0.0002442200000000, 0.0000641500000000 ] - [ -0.0003025100000000, 0.0001664400000000, -0.0000090100000000 ] - [ -0.0001740100000000, -0.0001303400000000, -0.0003101000000000 ] - [ 0.0003029900000000, -0.0000690900000000, -0.0000540700000000 ] - [ 0.0002135700000000, -0.0000163800000000, -0.0003215100000000 ] - [ -0.0000358200000000, 0.0001715800000000, -0.0000779400000000 ] - [ -0.0000624500000000, 0.0001230100000000, 0.0003223600000000 ] - [ 0.0000277600000000, 0.0001894300000000, 0.0002810500000000 ] - [ 0.0001890100000000, -0.0002517200000000, -0.0002023200000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003321300000000, -0.0004318200000000, -0.0003657800000000 ] - [ 0.0004796300000000, 0.0001134500000000, 0.0001044000000000 ] - [ -0.0000593500000000, 0.0004099400000000, 0.0003491000000000 ] - [ 0.0006781700000000, -0.0007829300000000, -0.0000987300000000 ] - [ 0.0003381900000000, 0.0003818300000000, 0.0003908800000000 ] - [ -0.0013516900000000, -0.0024114700000000, -0.0001283200000000 ] - [ -0.0005153900000000, -0.0015067300000000, 0.0009627000000000 ] - [ 0.0002645700000000, -0.0010644900000000, -0.0001519400000000 ] - [ -0.1076851100000000, -0.0014205700000000, -0.0019285700000000 ] - [ 0.0012261600000000, 0.0009383200000000, -0.0007817800000000 ] - [ -0.0009659000000000, 0.0007751500000000, 0.0009329200000000 ] - [ 0.0008243200000000, -0.0009238000000000, 0.0009233600000000 ] - [ 0.0332202400000000, 0.0211230800000000, 0.0211398200000000 ] - [ -0.0010320300000000, -0.0009478000000000, 0.0009208800000000 ] - [ 0.0008815300000000, -0.0009134200000000, -0.0007890200000000 ] - [ -0.0010418300000000, 0.0007881300000000, -0.0009394700000000 ] - [ 0.0014759000000000, -0.0002135900000000, 0.0007148700000000 ] - [ 0.0018608100000000, 0.0013191200000000, 0.0001782500000000 ] - [ -0.0001136700000000, 0.0003918600000000, 0.0008614500000000 ] - [ 0.0001307200000000, 0.0001331300000000, 0.0000877200000000 ] - [ 0.0006535900000000, -0.0002320400000000, 0.0003645200000000 ] - [ -0.0000420300000000, 0.0001169500000000, 0.0002857700000000 ] - [ 0.0002933000000000, -0.0000861900000000, 0.0000184300000000 ] - [ 0.0000220800000000, 0.0000431400000000, -0.0000531900000000 ] - [ -0.0000114200000000, 0.0000942000000000, -0.0001563200000000 ] - [ 0.0000131800000000, 0.0000001600000000, 0.0001562000000000 ] - [ 0.0001643400000000, -0.0000002100000000, -0.0000105300000000 ] - [ 0.0005845200000000, 0.0000243000000000, -0.0002368800000000 ] - [ 0.0004808000000000, 0.0000253900000000, 0.0008549900000000 ] - [ -0.0002018200000000, 0.0001256500000000, 0.0000918200000000 ] - [ -0.0000336800000000, -0.0003612600000000, -0.0005928300000000 ] - [ 0.0001641200000000, -0.0002475200000000, 0.0000659000000000 ] - [ 0.0013604600000000, -0.0016392700000000, -0.0000532800000000 ] - [ 0.0002701200000000, 0.0001803000000000, -0.0009866300000000 ] - [ -0.0002190800000000, -0.0000719900000000, -0.0001631700000000 ] - [ 0.0000353000000000, -0.0000799200000000, 0.0000159500000000 ] - [ 0.0002072900000000, 0.0000810000000000, -0.0001377800000000 ] - [ -0.0000183400000000, 0.0000066300000000, -0.0001479300000000 ] - [ 0.0002210900000000, -0.0001914900000000, -0.0001598000000000 ] - [ 0.0047950200000000, -0.0013626400000000, -0.0017763100000000 ] - [ 0.0000753700000000, 0.0006252500000000, 0.0001863300000000 ] - [ -0.0004492300000000, -0.0004372700000000, 0.0003247100000000 ] - [ 0.0003672800000000, -0.0002601400000000, -0.0005194600000000 ] - [ -0.0000466900000000, 0.0001390000000000, -0.0001728900000000 ] - [ -0.0000142000000000, -0.0004399500000000, -0.0003830700000000 ] - [ 0.0001204300000000, 0.0008838900000000, -0.0001643100000000 ] - [ -0.0005012600000000, 0.0003234700000000, 0.0005641900000000 ] - [ -0.0000594800000000, -0.0000299100000000, 0.0001736500000000 ] - [ -0.0000886400000000, -0.0001987800000000, 0.0002258100000000 ] - [ 0.0001858800000000, -0.0000122700000000, -0.0000942100000000 ] - [ -0.0001538700000000, 0.0003803700000000, 0.0000121900000000 ] - [ -0.0010523300000000, 0.0014369300000000, -0.0020348000000000 ] - [ 0.0005157500000000, 0.0001422800000000, 0.0004938700000000 ] - [ 0.0001986900000000, 0.0000518700000000, -0.0001785600000000 ] - [ -0.0004548600000000, -0.0000241000000000, -0.0005175200000000 ] - [ 0.0007084000000000, 0.0020622600000000, 0.0022775700000000 ] - [ -0.0001947300000000, -0.0002943900000000, -0.0001376800000000 ] - [ -0.0008720300000000, -0.0008830500000000, 0.0012808700000000 ] - [ -0.0001568800000000, 0.0001701800000000, -0.0000156900000000 ] - [ 0.0002837600000000, 0.0001686200000000, 0.0003523500000000 ] - [ -0.0000649700000000, 0.0001033100000000, -0.0003577700000000 ] - [ -0.0001439500000000, 0.0000608000000000, 0.0001776800000000 ] - [ 0.0001371200000000, -0.0002872500000000, 0.0001242100000000 ] - [ 0.0106346000000000, -0.0164827600000000, 0.0024571300000000 ] - [ -0.0005155300000000, -0.0001794800000000, 0.0000180600000000 ] - [ -0.0004104900000000, -0.0002547000000000, -0.0001342500000000 ] - [ 0.0001244500000000, -0.0001728300000000, 0.0000077700000000 ] - [ 0.0521482600000000, -0.0023974200000000, -0.0201373700000000 ] - [ 0.0005499100000000, 0.0004421700000000, 0.0002157800000000 ] - [ 0.0020033700000000, 0.0030896500000000, -0.0044472100000000 ] - [ -0.0002585200000000, 0.0002742900000000, 0.0004221300000000 ] - [ 0.0003624000000000, -0.0001825900000000, 0.0002188300000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004088700000000, -0.0003066300000000, -0.0003722500000000 ] - [ 0.0002566400000000, 0.0006321100000000, -0.0008439200000000 ] - [ -0.0006813200000000, 0.0003247700000000, 0.0003978400000000 ] - [ 0.0000773900000000, 0.0000414100000000, 0.0008287900000000 ] - [ 0.0004018300000000, 0.0003581900000000, 0.0003501500000000 ] - [ 0.0006112600000000, 0.0016652800000000, 0.0008397300000000 ] - [ 0.0012340900000000, 0.0007712700000000, -0.0017041200000000 ] - [ -0.0010804900000000, 0.0017976300000000, -0.0005434700000000 ] - [ 0.1078063900000000, -0.0010787900000000, -0.0015944400000000 ] - [ 0.0006001700000000, 0.0008931700000000, -0.0010476100000000 ] - [ -0.0008573500000000, 0.0010478800000000, 0.0008889000000000 ] - [ 0.0009933900000000, -0.0008924900000000, 0.0008963300000000 ] - [ -0.0311246800000000, -0.0187438400000000, -0.0187274900000000 ] - [ -0.0007947700000000, -0.0008812900000000, 0.0009085500000000 ] - [ 0.0009388400000000, -0.0009112500000000, -0.0010322700000000 ] - [ -0.0007849900000000, 0.0010367000000000, -0.0008870900000000 ] - [ -0.0014374900000000, 0.0001645000000000, -0.0009329600000000 ] - [ -0.0020652300000000, -0.0012857000000000, -0.0002304200000000 ] - [ 0.0000660300000000, -0.0005692500000000, -0.0007829600000000 ] - [ -0.0000813300000000, 0.0000606000000000, -0.0000284100000000 ] - [ -0.0008324700000000, 0.0001672300000000, -0.0003102100000000 ] - [ 0.0000904900000000, -0.0003073300000000, -0.0003443000000000 ] - [ -0.0000994400000000, 0.0000236500000000, -0.0000657600000000 ] - [ 0.0001686200000000, 0.0000169300000000, 0.0001034400000000 ] - [ -0.0000422700000000, 0.0000920900000000, 0.0001032800000000 ] - [ 0.0000454900000000, 0.0000486000000000, 0.0000363200000000 ] - [ -0.0002271700000000, -0.0000455700000000, 0.0002064300000000 ] - [ -0.0006368800000000, 0.0000256200000000, 0.0000401300000000 ] - [ -0.0005384000000000, 0.0000262800000000, -0.0006523900000000 ] - [ 0.0003946600000000, -0.0001791200000000, -0.0000434500000000 ] - [ 0.0000802400000000, 0.0005557800000000, 0.0005372800000000 ] - [ -0.0002158100000000, 0.0000545700000000, -0.0001261600000000 ] - [ -0.0011862300000000, 0.0017466700000000, -0.0000019000000000 ] - [ -0.0003144000000000, 0.0000114800000000, 0.0010393100000000 ] - [ 0.0000264700000000, 0.0001315000000000, 0.0002156500000000 ] - [ -0.0002270800000000, 0.0000201600000000, -0.0000652400000000 ] - [ -0.0001566400000000, -0.0002703000000000, 0.0001990800000000 ] - [ -0.0000428500000000, -0.0000565000000000, -0.0000431400000000 ] - [ -0.0001616300000000, 0.0002421600000000, -0.0000310500000000 ] - [ -0.0047200800000000, 0.0013057800000000, 0.0019552000000000 ] - [ 0.0004665800000000, -0.0000869000000000, 0.0003598300000000 ] - [ -0.0000944300000000, -0.0001020100000000, 0.0002164900000000 ] - [ 0.0001762200000000, -0.0002806900000000, -0.0000220500000000 ] - [ -0.0004947900000000, 0.0004011200000000, -0.0003679100000000 ] - [ -0.0005272200000000, -0.0001056500000000, -0.0001596600000000 ] - [ 0.0004270200000000, -0.0003441500000000, -0.0003802500000000 ] - [ -0.0000437100000000, 0.0002204600000000, -0.0000224700000000 ] - [ 0.0006000600000000, -0.0005115400000000, 0.0003657300000000 ] - [ 0.0000167900000000, -0.0001137800000000, 0.0003267000000000 ] - [ 0.0003656100000000, -0.0000590500000000, -0.0002178000000000 ] - [ -0.0001607000000000, 0.0001658300000000, -0.0000867300000000 ] - [ 0.0013740100000000, -0.0019712400000000, 0.0019554800000000 ] - [ 0.0000309800000000, -0.0000690900000000, -0.0001844400000000 ] - [ 0.0001136600000000, 0.0004994200000000, 0.0002481000000000 ] - [ -0.0000963000000000, 0.0001008100000000, 0.0002047000000000 ] - [ -0.0012120000000000, -0.0021034400000000, -0.0019239200000000 ] - [ -0.0001143500000000, -0.0002548400000000, 0.0002079000000000 ] - [ 0.0008089100000000, 0.0012021900000000, -0.0018187500000000 ] - [ 0.0002287700000000, -0.0004755300000000, -0.0005303200000000 ] - [ -0.0002112500000000, 0.0001457000000000, 0.0002001900000000 ] - [ 0.0001361000000000, 0.0002091500000000, -0.0001915400000000 ] - [ -0.0004070900000000, 0.0000119900000000, 0.0001351800000000 ] - [ 0.0001715300000000, -0.0002582000000000, -0.0000492100000000 ] - [ -0.0110866500000000, 0.0168942000000000, -0.0022957000000000 ] - [ -0.0000361100000000, 0.0001048700000000, -0.0003273400000000 ] - [ 0.0000950800000000, -0.0002900100000000, 0.0000707200000000 ] - [ 0.0004327900000000, 0.0000948900000000, 0.0003142600000000 ] - [ -0.0535749400000000, 0.0026863800000000, 0.0206371300000000 ] - [ -0.0002325500000000, 0.0001135200000000, -0.0002890200000000 ] - [ -0.0019669700000000, -0.0034477700000000, 0.0051447100000000 ] - [ 0.0001783100000000, 0.0000209900000000, 0.0001170100000000 ] - [ -0.0004375000000000, -0.0001315400000000, -0.0007724100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002802500000000, -0.0001946700000000, 0.0003994600000000 ] - [ 0.0002674300000000, 0.0003096600000000, -0.0004426800000000 ] - [ 0.0000487700000000, 0.0001248100000000, 0.0002888300000000 ] - [ 0.0024774200000000, -0.0003303700000000, 0.0019172300000000 ] - [ 0.0004083700000000, 0.0003858800000000, 0.0003500400000000 ] - [ -0.0001721300000000, -0.0005250200000000, 0.0004723500000000 ] - [ 0.0025214300000000, 0.0020386200000000, -0.0018773600000000 ] - [ -0.0001077700000000, 0.0004943800000000, -0.0003443300000000 ] - [ 0.0005573900000000, -0.0000857700000000, 0.0003999700000000 ] - [ 0.0015230600000000, 0.0012258600000000, -0.0007141200000000 ] - [ -0.0009351400000000, 0.0008606600000000, 0.0009059400000000 ] - [ 0.0011153600000000, -0.0007893100000000, 0.0008659400000000 ] - [ 0.0014254500000000, 0.0003450000000000, 0.0010717700000000 ] - [ 0.0038110000000000, -0.0019226300000000, 0.0025823400000000 ] - [ 0.0009303500000000, -0.0010118600000000, -0.0008673200000000 ] - [ -0.0007292400000000, 0.0010919400000000, -0.0010242500000000 ] - [ -0.0258942100000000, 0.0022834500000000, -0.0021577100000000 ] - [ -0.0001569900000000, -0.0015391100000000, 0.0011567700000000 ] - [ 0.0042794500000000, -0.0025391600000000, -0.0015571200000000 ] - [ -0.0000020800000000, 0.0000416700000000, 0.0000014500000000 ] - [ -0.0000170100000000, -0.0000029800000000, 0.0000252600000000 ] - [ 0.0006644200000000, -0.0000455300000000, -0.0000119500000000 ] - [ -0.0001253400000000, -0.0000103700000000, -0.0001029900000000 ] - [ 0.0003075100000000, -0.0000960200000000, -0.0000394000000000 ] - [ -0.0000324200000000, 0.0002476000000000, 0.0000958300000000 ] - [ 0.0000834600000000, 0.0000659500000000, 0.0000899900000000 ] - [ 0.0000005700000000, -0.0003789700000000, 0.0001761600000000 ] - [ 0.0000670800000000, 0.0000323800000000, 0.0001038200000000 ] - [ 0.0001979100000000, -0.0000486600000000, 0.0003429200000000 ] - [ 0.0002741400000000, -0.0002345100000000, -0.0002632900000000 ] - [ 0.0003012500000000, 0.0001667300000000, -0.0002374700000000 ] - [ 0.0033584500000000, 0.0021778400000000, -0.0003493900000000 ] - [ 0.0000393300000000, 0.0003520400000000, 0.0002426800000000 ] - [ 0.0000538800000000, 0.0002220200000000, 0.0002184900000000 ] - [ 0.0001886900000000, 0.0002194600000000, 0.0001530100000000 ] - [ -0.0001613000000000, -0.0000711800000000, -0.0002045100000000 ] - [ 0.0000708000000000, -0.0004053100000000, 0.0000705000000000 ] - [ -0.0000520100000000, -0.0001229700000000, -0.0001050200000000 ] - [ -0.0000124400000000, -0.0000132200000000, -0.0000879900000000 ] - [ 0.0008349500000000, -0.0002726200000000, 0.0000371200000000 ] - [ -0.0011191900000000, 0.0000308700000000, -0.0007923400000000 ] - [ -0.0001634100000000, -0.0002508600000000, 0.0003413900000000 ] - [ 0.0002749500000000, -0.0003503100000000, -0.0003642600000000 ] - [ -0.0005538800000000, 0.0004319400000000, -0.0010123600000000 ] - [ -0.0004447400000000, -0.0002596600000000, -0.0001526100000000 ] - [ -0.0007130700000000, 0.0003713100000000, -0.0006363100000000 ] - [ -0.0001194900000000, 0.0007763700000000, 0.0002125400000000 ] - [ 0.0002759400000000, -0.0002723500000000, 0.0003593000000000 ] - [ 0.0001167400000000, -0.0001397900000000, 0.0002274800000000 ] - [ 0.0003125600000000, -0.0000114800000000, -0.0001986600000000 ] - [ 0.0000574500000000, -0.0000796200000000, 0.0000496700000000 ] - [ 0.0001599700000000, -0.0003441300000000, 0.0000876800000000 ] - [ -0.0012828900000000, 0.0005884300000000, 0.0009041200000000 ] - [ 0.0003497100000000, 0.0005007300000000, 0.0001610100000000 ] - [ -0.0001086100000000, 0.0005656400000000, -0.0002267400000000 ] - [ -0.0007204200000000, -0.0004123600000000, 0.0006324500000000 ] - [ -0.0002921700000000, -0.0004592000000000, 0.0010702100000000 ] - [ 0.0001397500000000, 0.0006041000000000, -0.0005499200000000 ] - [ 0.0066642400000000, -0.0028195100000000, -0.0016380200000000 ] - [ -0.0000267000000000, 0.0001077100000000, 0.0003760600000000 ] - [ 0.0001318100000000, 0.0001047600000000, -0.0002718600000000 ] - [ -0.0005434200000000, 0.0000197300000000, 0.0001303800000000 ] - [ 0.0002248900000000, -0.0000978500000000, 0.0000062400000000 ] - [ -0.0001858800000000, 0.0006164800000000, -0.0000945300000000 ] - [ -0.0002571700000000, -0.0002653500000000, -0.0003779500000000 ] - [ -0.0000026400000000, -0.0003830600000000, 0.0001909100000000 ] - [ 0.0001944800000000, 0.0000866400000000, 0.0001379700000000 ] - [ 0.0000387100000000, -0.0002858500000000, 0.0000092400000000 ] - [ -0.0004322000000000, -0.0003127500000000, 0.0001588200000000 ] - [ 0.0004901500000000, -0.0004576600000000, 0.0002749000000000 ] - [ -0.0000978800000000, 0.0000598500000000, 0.0000676000000000 ] - [ -0.0000576700000000, 0.0002915100000000, -0.0006633700000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010394700000000, -0.0005340100000000, -0.0011472100000000 ] - [ 0.0004793000000000, 0.0004357000000000, -0.0003004200000000 ] - [ -0.0008004400000000, 0.0006179700000000, 0.0004543300000000 ] - [ -0.0017701400000000, -0.0004038200000000, -0.0011787900000000 ] - [ 0.0003372300000000, 0.0003587300000000, 0.0003932900000000 ] - [ -0.0005747000000000, -0.0002207300000000, 0.0002723900000000 ] - [ -0.0017468900000000, -0.0027536100000000, 0.0011105300000000 ] - [ -0.0006383600000000, 0.0002498700000000, -0.0004040500000000 ] - [ -0.0023581900000000, -0.0017312900000000, -0.0022087200000000 ] - [ 0.0002970200000000, 0.0005915700000000, -0.0011097900000000 ] - [ -0.0009154600000000, 0.0009893500000000, 0.0009424800000000 ] - [ 0.0007145100000000, -0.0010378400000000, 0.0009650100000000 ] - [ 0.0004095000000000, 0.0014786700000000, 0.0007701900000000 ] - [ -0.0057011300000000, 0.0001069100000000, -0.0008092800000000 ] - [ 0.0009114200000000, -0.0008277400000000, -0.0009740400000000 ] - [ -0.0011007400000000, 0.0007416800000000, -0.0008089000000000 ] - [ 0.0264512400000000, -0.0025311100000000, 0.0020524100000000 ] - [ -0.0000413100000000, 0.0016133700000000, -0.0012158900000000 ] - [ -0.0042803200000000, 0.0023090400000000, 0.0015947800000000 ] - [ 0.0000509300000000, 0.0001497400000000, 0.0000561400000000 ] - [ -0.0001726100000000, -0.0000566900000000, 0.0000230100000000 ] - [ -0.0006208600000000, -0.0001416200000000, -0.0000471300000000 ] - [ 0.0003142500000000, -0.0000448300000000, 0.0000549900000000 ] - [ -0.0001154900000000, 0.0001555700000000, 0.0000889400000000 ] - [ -0.0000132100000000, -0.0000570000000000, -0.0001545100000000 ] - [ -0.0000243700000000, -0.0000182100000000, 0.0001015500000000 ] - [ -0.0000565400000000, 0.0003354800000000, 0.0000137200000000 ] - [ -0.0001287500000000, 0.0000162100000000, -0.0002951000000000 ] - [ -0.0002547600000000, 0.0000966600000000, -0.0001526100000000 ] - [ -0.0000836600000000, 0.0001783000000000, 0.0003145100000000 ] - [ -0.0002518200000000, 0.0000262900000000, 0.0001766700000000 ] - [ -0.0034608700000000, -0.0024237400000000, 0.0003008400000000 ] - [ 0.0001515800000000, -0.0002981800000000, -0.0002946700000000 ] - [ -0.0001055800000000, -0.0000335600000000, -0.0001606400000000 ] - [ -0.0003769300000000, -0.0001600400000000, -0.0001054200000000 ] - [ -0.0000305700000000, 0.0000122600000000, 0.0001595000000000 ] - [ -0.0000218200000000, 0.0002185800000000, -0.0000124000000000 ] - [ -0.0000086400000000, 0.0000758200000000, -0.0000868700000000 ] - [ 0.0000729700000000, 0.0000629900000000, -0.0001011500000000 ] - [ -0.0007648500000000, 0.0002205600000000, 0.0001524200000000 ] - [ 0.0016679200000000, 0.0004841400000000, 0.0013418400000000 ] - [ -0.0003767000000000, -0.0002887800000000, 0.0001978100000000 ] - [ 0.0002633700000000, -0.0001886900000000, -0.0001747700000000 ] - [ 0.0000128500000000, 0.0001077700000000, 0.0004776500000000 ] - [ -0.0000966800000000, -0.0002813600000000, -0.0003895900000000 ] - [ 0.0012556000000000, 0.0001667700000000, 0.0000964900000000 ] - [ -0.0004236400000000, -0.0002330700000000, 0.0003272100000000 ] - [ 0.0002668200000000, -0.0002692800000000, 0.0001781100000000 ] - [ -0.0001941700000000, -0.0001729500000000, 0.0003238600000000 ] - [ 0.0002433500000000, -0.0000623500000000, -0.0001152400000000 ] - [ -0.0003737900000000, 0.0006266600000000, -0.0001282700000000 ] - [ 0.0001533100000000, -0.0002031700000000, -0.0001612200000000 ] - [ 0.0018385200000000, -0.0005211000000000, -0.0006047500000000 ] - [ -0.0000421100000000, 0.0000438800000000, -0.0000904900000000 ] - [ -0.0004377700000000, -0.0005010200000000, -0.0000821200000000 ] - [ 0.0001745000000000, 0.0003468500000000, -0.0003224600000000 ] - [ -0.0000158400000000, -0.0000863200000000, -0.0009981800000000 ] - [ -0.0002063200000000, -0.0002934400000000, 0.0000021400000000 ] - [ -0.0071004800000000, 0.0026977700000000, 0.0010766100000000 ] - [ 0.0000993000000000, 0.0002029000000000, 0.0001716100000000 ] - [ -0.0000610200000000, 0.0002061800000000, -0.0002730400000000 ] - [ -0.0000041200000000, 0.0000536100000000, 0.0001814000000000 ] - [ 0.0000839600000000, -0.0004452700000000, 0.0000654300000000 ] - [ -0.0001204300000000, -0.0000715100000000, 0.0001678700000000 ] - [ -0.0002870100000000, 0.0002008300000000, 0.0000559900000000 ] - [ -0.0003110200000000, -0.0001634200000000, -0.0002622200000000 ] - [ 0.0003490400000000, -0.0001593100000000, 0.0001733000000000 ] - [ 0.0005044100000000, 0.0003613200000000, -0.0002923100000000 ] - [ 0.0007394500000000, 0.0008598700000000, -0.0002336000000000 ] - [ -0.0003460500000000, 0.0001631500000000, 0.0002697700000000 ] - [ 0.0000237000000000, 0.0002528900000000, 0.0004766100000000 ] - [ -0.0000104500000000, -0.0006008500000000, 0.0001144500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024755600000000, 0.0025957300000000, -0.0009688400000000 ] - [ 0.0005249600000000, 0.0005986500000000, -0.0001591400000000 ] - [ -0.0004323400000000, 0.0005349100000000, 0.0004377100000000 ] - [ -0.0007992400000000, -0.0005033200000000, -0.0001536200000000 ] - [ 0.0003728900000000, 0.0004121600000000, 0.0003565700000000 ] - [ -0.0003312000000000, -0.0004169900000000, 0.0004699000000000 ] - [ 0.0019627300000000, 0.0019511700000000, -0.0015292700000000 ] - [ -0.0002576300000000, 0.0003984700000000, -0.0004985900000000 ] - [ -0.0011071700000000, -0.0010061100000000, -0.0007156500000000 ] - [ 0.0009049100000000, 0.0008387900000000, -0.0012413900000000 ] - [ -0.0008908700000000, 0.0010210900000000, 0.0008365400000000 ] - [ 0.0008836700000000, -0.0008904300000000, 0.0008657800000000 ] - [ 0.0009105700000000, 0.0008567700000000, 0.0009810900000000 ] - [ -0.0022312900000000, -0.0006154700000000, 0.0009312500000000 ] - [ 0.0008823900000000, -0.0007219800000000, -0.0008727600000000 ] - [ -0.0006953600000000, 0.0010956200000000, -0.0007225000000000 ] - [ 0.0023342600000000, -0.0344270400000000, -0.0028830800000000 ] - [ -0.0009991400000000, 0.0042793100000000, -0.0033741000000000 ] - [ -0.0033848400000000, 0.0016824800000000, 0.0012079300000000 ] - [ 0.0000229300000000, 0.0001657500000000, 0.0000293000000000 ] - [ -0.0000890800000000, -0.0000551400000000, 0.0000235900000000 ] - [ -0.0002033000000000, 0.0000489500000000, 0.0000491700000000 ] - [ 0.0000328300000000, 0.0006113500000000, 0.0002035200000000 ] - [ 0.0002821100000000, 0.0000199400000000, -0.0000090700000000 ] - [ 0.0000098700000000, -0.0000323300000000, -0.0000921800000000 ] - [ -0.0000125700000000, 0.0000716100000000, 0.0000870700000000 ] - [ 0.0003254400000000, 0.0004715700000000, 0.0000556000000000 ] - [ -0.0000212600000000, 0.0001747500000000, -0.0002593800000000 ] - [ -0.0001013800000000, 0.0000352200000000, 0.0000580800000000 ] - [ 0.0000251500000000, 0.0002476200000000, 0.0001525000000000 ] - [ 0.0001541100000000, 0.0002224300000000, -0.0003190800000000 ] - [ 0.0021831400000000, 0.0009114000000000, -0.0002963700000000 ] - [ 0.0009571100000000, 0.0034697000000000, 0.0022265800000000 ] - [ -0.0001238800000000, -0.0000321100000000, -0.0000993000000000 ] - [ -0.0001000900000000, 0.0001098500000000, 0.0001246300000000 ] - [ -0.0001213600000000, 0.0000189600000000, 0.0002332400000000 ] - [ -0.0002381000000000, 0.0012993000000000, -0.0001567900000000 ] - [ 0.0000711300000000, 0.0008527000000000, 0.0000428700000000 ] - [ 0.0000675300000000, 0.0000564600000000, 0.0000855100000000 ] - [ -0.0002169200000000, -0.0001447300000000, 0.0000878200000000 ] - [ 0.0015643300000000, 0.0161992000000000, 0.0054892800000000 ] - [ -0.0003698900000000, -0.0004286200000000, 0.0000496900000000 ] - [ 0.0002298800000000, -0.0002854600000000, -0.0002248900000000 ] - [ -0.0001916800000000, -0.0000323500000000, 0.0001057800000000 ] - [ -0.0003905600000000, -0.0002853600000000, -0.0003437900000000 ] - [ -0.0001182300000000, 0.0004966900000000, -0.0004995000000000 ] - [ -0.0003340500000000, 0.0003860900000000, 0.0002277400000000 ] - [ 0.0002112200000000, -0.0001151200000000, 0.0002563100000000 ] - [ -0.0004629200000000, -0.0006609100000000, 0.0009837400000000 ] - [ 0.0011881000000000, -0.0003604800000000, -0.0004379900000000 ] - [ -0.0003552000000000, 0.0010674000000000, -0.0001329500000000 ] - [ 0.0000405600000000, -0.0003883700000000, -0.0002545600000000 ] - [ 0.0006960500000000, -0.0001494900000000, 0.0000070100000000 ] - [ 0.0001734400000000, -0.0001589000000000, -0.0000962600000000 ] - [ -0.0004788700000000, -0.0014111100000000, -0.0000769800000000 ] - [ -0.0000819000000000, 0.0004128800000000, -0.0000181400000000 ] - [ -0.0001419000000000, -0.0002848400000000, -0.0006880600000000 ] - [ -0.0000820900000000, 0.0001979400000000, -0.0002744200000000 ] - [ 0.0008370500000000, 0.0004150400000000, 0.0001567400000000 ] - [ 0.0000921200000000, 0.0001178100000000, 0.0001365600000000 ] - [ -0.0000983600000000, 0.0000873000000000, -0.0002203400000000 ] - [ -0.0003583100000000, 0.0000323700000000, 0.0001301100000000 ] - [ 0.0000783200000000, -0.0004211200000000, 0.0001298000000000 ] - [ 0.0001859600000000, 0.0005246300000000, 0.0001540300000000 ] - [ -0.0007384800000000, -0.0001615900000000, -0.0000976400000000 ] - [ -0.0003207900000000, -0.0002057300000000, 0.0001956900000000 ] - [ 0.0002884300000000, -0.0002118000000000, 0.0002252700000000 ] - [ 0.0000248300000000, 0.0001469200000000, -0.0006090300000000 ] - [ 0.0002580600000000, -0.0006451700000000, 0.0001451300000000 ] - [ 0.0004914400000000, 0.0001077300000000, 0.0002708400000000 ] - [ -0.0000324600000000, 0.0002650800000000, 0.0005018900000000 ] - [ 0.0001207500000000, -0.0004577300000000, -0.0003861600000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017362700000000, -0.0034020500000000, 0.0002072400000000 ] - [ 0.0002216300000000, 0.0001446200000000, -0.0005846600000000 ] - [ -0.0003108200000000, 0.0002098700000000, 0.0003053100000000 ] - [ 0.0015426500000000, -0.0002432600000000, 0.0009129700000000 ] - [ 0.0003731700000000, 0.0003326200000000, 0.0003865600000000 ] - [ -0.0004130800000000, -0.0003278700000000, 0.0002746000000000 ] - [ -0.0011976900000000, -0.0026771400000000, 0.0007725500000000 ] - [ -0.0004919100000000, 0.0003457800000000, -0.0002491100000000 ] - [ -0.0007258200000000, -0.0008250000000000, -0.0011207700000000 ] - [ 0.0009151700000000, 0.0009809200000000, -0.0005769000000000 ] - [ -0.0009454800000000, 0.0008124900000000, 0.0009985900000000 ] - [ 0.0009398200000000, -0.0009320200000000, 0.0009603900000000 ] - [ 0.0009129100000000, 0.0009720800000000, 0.0008460100000000 ] - [ 0.0004258400000000, -0.0012120600000000, 0.0008913500000000 ] - [ 0.0009502500000000, -0.0011083500000000, -0.0009591400000000 ] - [ -0.0011348700000000, 0.0007359400000000, -0.0011076000000000 ] - [ -0.0024779800000000, 0.0353502900000000, 0.0028619800000000 ] - [ 0.0008264600000000, -0.0042798200000000, 0.0033920800000000 ] - [ 0.0033809900000000, -0.0018900600000000, -0.0011622100000000 ] - [ 0.0000256000000000, 0.0000242700000000, 0.0000314300000000 ] - [ -0.0001018400000000, -0.0000037700000000, 0.0000257700000000 ] - [ 0.0002540200000000, -0.0002417300000000, -0.0001087700000000 ] - [ 0.0001597800000000, -0.0006758900000000, -0.0002545000000000 ] - [ -0.0000889100000000, 0.0000392000000000, 0.0000585100000000 ] - [ -0.0000578000000000, 0.0002253400000000, 0.0000344600000000 ] - [ 0.0000732500000000, -0.0000215400000000, 0.0001047400000000 ] - [ -0.0003897200000000, -0.0005222600000000, 0.0001366300000000 ] - [ -0.0000379300000000, -0.0001287600000000, 0.0000669500000000 ] - [ 0.0000423900000000, 0.0000126500000000, 0.0001334000000000 ] - [ 0.0001656400000000, -0.0003069200000000, -0.0001042100000000 ] - [ -0.0001025700000000, -0.0000318800000000, 0.0002574400000000 ] - [ -0.0022583200000000, -0.0011066400000000, 0.0002409600000000 ] - [ -0.0007482700000000, -0.0033492700000000, -0.0022156700000000 ] - [ 0.0000756300000000, 0.0002256100000000, 0.0001596400000000 ] - [ -0.0000895000000000, -0.0000498300000000, -0.0000752200000000 ] - [ -0.0000699600000000, -0.0000759000000000, -0.0002838300000000 ] - [ 0.0002791200000000, -0.0014642800000000, 0.0002093500000000 ] - [ -0.0001298000000000, -0.0008911300000000, -0.0002332800000000 ] - [ -0.0000078400000000, -0.0000056400000000, -0.0002767100000000 ] - [ 0.0002759400000000, 0.0000975200000000, 0.0001035700000000 ] - [ -0.0008801900000000, -0.0166176600000000, -0.0051605100000000 ] - [ -0.0001710400000000, -0.0001115200000000, 0.0004927600000000 ] - [ 0.0003118700000000, -0.0002577800000000, -0.0003172000000000 ] - [ -0.0003513900000000, 0.0005762900000000, -0.0006519800000000 ] - [ -0.0001529700000000, -0.0002559900000000, -0.0001975100000000 ] - [ 0.0006613800000000, 0.0000435300000000, -0.0000423500000000 ] - [ -0.0001982900000000, 0.0001930100000000, 0.0003037600000000 ] - [ 0.0003331300000000, -0.0004306000000000, 0.0002850100000000 ] - [ 0.0003931000000000, 0.0003485500000000, -0.0004582700000000 ] - [ -0.0006540400000000, 0.0002877400000000, 0.0001298600000000 ] - [ 0.0000430900000000, -0.0005264900000000, 0.0000574600000000 ] - [ 0.0002672400000000, -0.0001515500000000, 0.0001836200000000 ] - [ -0.0001558200000000, 0.0002253200000000, 0.0003057900000000 ] - [ 0.0001355300000000, 0.0006953200000000, 0.0001697200000000 ] - [ -0.0000541400000000, 0.0014894400000000, -0.0002300300000000 ] - [ -0.0004585400000000, -0.0004860500000000, 0.0003280500000000 ] - [ -0.0001664800000000, -0.0002610400000000, 0.0007643800000000 ] - [ 0.0000101400000000, 0.0001131800000000, -0.0002668200000000 ] - [ -0.0008019700000000, -0.0007287200000000, -0.0007208200000000 ] - [ -0.0000186200000000, 0.0001902100000000, 0.0004066000000000 ] - [ 0.0001708200000000, 0.0002244800000000, -0.0003241300000000 ] - [ -0.0001917400000000, 0.0000395700000000, 0.0001829300000000 ] - [ 0.0002352100000000, -0.0001251600000000, -0.0000544300000000 ] - [ -0.0004966900000000, 0.0000138500000000, -0.0000811400000000 ] - [ 0.0001912300000000, 0.0000878200000000, -0.0002284700000000 ] - [ 0.0000091900000000, -0.0003421500000000, -0.0002665800000000 ] - [ 0.0002568700000000, 0.0001396900000000, 0.0000868500000000 ] - [ 0.0005249900000000, -0.0000729900000000, 0.0003133600000000 ] - [ 0.0000608800000000, 0.0011908900000000, -0.0002225900000000 ] - [ -0.0004136600000000, -0.0004211300000000, 0.0002699600000000 ] - [ -0.0000414200000000, 0.0000487900000000, 0.0000475600000000 ] - [ -0.0001940800000000, 0.0001449800000000, -0.0001647500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003010700000000, 0.0007067500000000, -0.0004503400000000 ] - [ 0.0002961600000000, 0.0003537800000000, -0.0003195700000000 ] - [ -0.0001784300000000, 0.0002657300000000, 0.0003117700000000 ] - [ -0.0000236000000000, -0.0000872800000000, 0.0007202800000000 ] - [ 0.0003504100000000, 0.0002840800000000, 0.0003497100000000 ] - [ -0.0004643000000000, -0.0004606800000000, 0.0003375400000000 ] - [ -0.0011983900000000, -0.0021864400000000, 0.0011514700000000 ] - [ 0.0003490400000000, 0.0006777100000000, 0.0010418800000000 ] - [ -0.0000804100000000, -0.0004334000000000, 0.0010636400000000 ] - [ 0.0010528900000000, 0.0007108100000000, -0.0001834300000000 ] - [ -0.0009763600000000, 0.0009517400000000, 0.0008419900000000 ] - [ 0.0008051400000000, -0.0009141700000000, 0.0011088600000000 ] - [ 0.0016719700000000, 0.0004523100000000, 0.0006100400000000 ] - [ 0.0009552200000000, -0.0009971500000000, 0.0021821000000000 ] - [ 0.0009660800000000, -0.0010633700000000, -0.0007815400000000 ] - [ -0.0009758000000000, 0.0007381300000000, -0.0010355900000000 ] - [ -0.0021389700000000, -0.0029380200000000, -0.0123406600000000 ] - [ 0.0003884400000000, -0.0024022500000000, 0.0017628100000000 ] - [ -0.0009407300000000, 0.0003896100000000, -0.0000254700000000 ] - [ 0.0000171900000000, 0.0000912000000000, 0.0001069000000000 ] - [ -0.0000901700000000, -0.0000841900000000, 0.0000948100000000 ] - [ -0.0000381700000000, -0.0000976000000000, -0.0002486100000000 ] - [ 0.0000977600000000, -0.0000748400000000, 0.0001225000000000 ] - [ 0.0000022800000000, -0.0001220200000000, -0.0001050600000000 ] - [ -0.0002106300000000, 0.0000013300000000, 0.0001840200000000 ] - [ 0.0000349300000000, 0.0000144800000000, 0.0001824100000000 ] - [ 0.0000515500000000, 0.0000163600000000, -0.0000395300000000 ] - [ -0.0002287600000000, 0.0001878400000000, 0.0013268200000000 ] - [ 0.0002162300000000, -0.0000138900000000, 0.0005269200000000 ] - [ 0.0000551200000000, 0.0000404900000000, 0.0001500900000000 ] - [ -0.0000465200000000, 0.0000550200000000, 0.0001490000000000 ] - [ -0.0008707900000000, -0.0006247400000000, -0.0000880400000000 ] - [ 0.0006314900000000, 0.0023474100000000, 0.0009909000000000 ] - [ -0.0000280600000000, 0.0001798500000000, 0.0003117300000000 ] - [ -0.0001803700000000, -0.0000974400000000, -0.0001044900000000 ] - [ -0.0001193500000000, 0.0002784100000000, 0.0013491400000000 ] - [ 0.0000497200000000, -0.0001213300000000, -0.0000351600000000 ] - [ -0.0000200900000000, 0.0001162000000000, -0.0001773100000000 ] - [ 0.0000362800000000, -0.0001596900000000, 0.0001768800000000 ] - [ 0.0000887400000000, -0.0000161000000000, 0.0000188600000000 ] - [ -0.0001041300000000, 0.0037953400000000, 0.0010338800000000 ] - [ -0.0001964700000000, -0.0002862300000000, 0.0000794900000000 ] - [ 0.0003679200000000, -0.0003398800000000, -0.0003827500000000 ] - [ -0.0001654100000000, 0.0002179200000000, -0.0000082400000000 ] - [ -0.0002739700000000, -0.0002428300000000, -0.0003745900000000 ] - [ 0.0005895000000000, 0.0001833400000000, -0.0000293000000000 ] - [ -0.0003528300000000, -0.0000034300000000, 0.0003830900000000 ] - [ -0.0002617400000000, -0.0001559700000000, -0.0003031900000000 ] - [ -0.0001696500000000, -0.0001520600000000, 0.0006665000000000 ] - [ 0.0004773000000000, -0.0000488800000000, -0.0002607200000000 ] - [ -0.0002330700000000, 0.0002028000000000, -0.0000488300000000 ] - [ 0.0000270800000000, -0.0004418900000000, 0.0000599300000000 ] - [ -0.0004835200000000, 0.0002127200000000, 0.0005324700000000 ] - [ 0.0001124200000000, 0.0002162200000000, -0.0001150700000000 ] - [ -0.0000923600000000, 0.0006486700000000, -0.0002814200000000 ] - [ -0.0004497400000000, 0.0002772400000000, 0.0003000400000000 ] - [ -0.0000667300000000, -0.0002829800000000, 0.0002304500000000 ] - [ -0.0000534100000000, 0.0002970400000000, -0.0005658500000000 ] - [ 0.0014966000000000, -0.0008775900000000, -0.0008386800000000 ] - [ -0.0000217300000000, 0.0001413800000000, 0.0000972800000000 ] - [ 0.0001038800000000, 0.0001896400000000, -0.0003790000000000 ] - [ -0.0001468200000000, 0.0000279400000000, 0.0001220300000000 ] - [ 0.0002280400000000, -0.0000731600000000, 0.0002307900000000 ] - [ -0.0000996800000000, 0.0005965800000000, -0.0001128900000000 ] - [ 0.0005789000000000, 0.0007666800000000, -0.0004659900000000 ] - [ 0.0000485300000000, -0.0000860200000000, -0.0000288100000000 ] - [ 0.0002857900000000, -0.0000522100000000, 0.0001177000000000 ] - [ -0.0004370800000000, -0.0006603600000000, -0.0003890400000000 ] - [ 0.0002275200000000, 0.0008091100000000, -0.0006542100000000 ] - [ -0.0000948400000000, -0.0002179000000000, 0.0004088500000000 ] - [ 0.0001398600000000, -0.0004037700000000, -0.0002446400000000 ] - [ 0.0000141500000000, -0.0002220800000000, -0.0000175500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004552800000000, -0.0014448300000000, -0.0002973400000000 ] - [ 0.0004486000000000, 0.0003915500000000, -0.0004225000000000 ] - [ -0.0005645700000000, 0.0004765600000000, 0.0004305400000000 ] - [ 0.0007742900000000, -0.0006551600000000, 0.0000294500000000 ] - [ 0.0003919500000000, 0.0004606500000000, 0.0003911900000000 ] - [ -0.0002785900000000, -0.0002848100000000, 0.0004071900000000 ] - [ 0.0019616400000000, 0.0014610400000000, -0.0019118200000000 ] - [ -0.0010888700000000, 0.0000686600000000, -0.0017516600000000 ] - [ -0.0017477300000000, -0.0014109600000000, -0.0028798600000000 ] - [ 0.0007689600000000, 0.0011283800000000, -0.0016639900000000 ] - [ -0.0008136600000000, 0.0008382100000000, 0.0009462200000000 ] - [ 0.0010313800000000, -0.0009233500000000, 0.0007293100000000 ] - [ 0.0001851000000000, 0.0013945800000000, 0.0012321000000000 ] - [ -0.0027734300000000, -0.0008229100000000, -0.0003677000000000 ] - [ 0.0008525100000000, -0.0007526200000000, -0.0010339400000000 ] - [ -0.0008614600000000, 0.0011031300000000, -0.0008035100000000 ] - [ 0.0020723500000000, 0.0028010900000000, 0.0120282700000000 ] - [ -0.0005776800000000, 0.0024452100000000, -0.0018119000000000 ] - [ 0.0008825700000000, -0.0005760300000000, 0.0000905200000000 ] - [ 0.0000322400000000, 0.0001029000000000, -0.0000494500000000 ] - [ -0.0001014000000000, 0.0000251800000000, -0.0000445100000000 ] - [ 0.0000909500000000, -0.0000930500000000, 0.0001917100000000 ] - [ 0.0000940100000000, 0.0000217800000000, -0.0001694000000000 ] - [ 0.0001869400000000, 0.0001850600000000, 0.0001561800000000 ] - [ 0.0001576600000000, 0.0001867000000000, -0.0002397500000000 ] - [ 0.0000233600000000, 0.0000348600000000, 0.0000087500000000 ] - [ -0.0001097100000000, -0.0000657900000000, 0.0002321200000000 ] - [ 0.0001705200000000, -0.0001362000000000, -0.0015205300000000 ] - [ -0.0002813600000000, 0.0000665300000000, -0.0003382200000000 ] - [ 0.0001367700000000, -0.0001000200000000, -0.0001008000000000 ] - [ 0.0000963600000000, 0.0001373100000000, -0.0002087900000000 ] - [ 0.0008327400000000, 0.0004394600000000, 0.0000265700000000 ] - [ -0.0004341100000000, -0.0022535400000000, -0.0010284400000000 ] - [ -0.0000199200000000, 0.0000106500000000, -0.0002542900000000 ] - [ -0.0000119900000000, 0.0001564500000000, 0.0001554900000000 ] - [ -0.0000673000000000, -0.0003458300000000, -0.0014174500000000 ] - [ 0.0000018600000000, -0.0000678300000000, 0.0000975800000000 ] - [ -0.0000393400000000, -0.0001631800000000, -0.0000141900000000 ] - [ 0.0000216700000000, 0.0002042300000000, -0.0003682600000000 ] - [ -0.0000292700000000, -0.0000326400000000, 0.0001737100000000 ] - [ 0.0006785600000000, -0.0032496500000000, -0.0004341000000000 ] - [ -0.0003540300000000, -0.0002670200000000, 0.0004711400000000 ] - [ 0.0001827600000000, -0.0002113100000000, -0.0001678300000000 ] - [ -0.0003871200000000, 0.0003336800000000, -0.0005442100000000 ] - [ -0.0002782800000000, -0.0003098300000000, -0.0001778700000000 ] - [ -0.0000423300000000, 0.0003667700000000, -0.0005222400000000 ] - [ -0.0001983700000000, 0.0005549700000000, 0.0001707300000000 ] - [ 0.0008073500000000, -0.0003907400000000, 0.0008613200000000 ] - [ 0.0000939700000000, -0.0001631500000000, -0.0001103500000000 ] - [ 0.0000767800000000, -0.0000300700000000, -0.0000564800000000 ] - [ -0.0000806500000000, 0.0003351300000000, -0.0000330200000000 ] - [ 0.0002982400000000, -0.0001282900000000, -0.0001312200000000 ] - [ 0.0010203900000000, -0.0001331000000000, -0.0002220000000000 ] - [ 0.0002024900000000, 0.0003375900000000, 0.0001936400000000 ] - [ -0.0004604700000000, -0.0005736500000000, -0.0000330600000000 ] - [ -0.0001238800000000, -0.0003454100000000, 0.0000306700000000 ] - [ -0.0002497200000000, -0.0002674600000000, -0.0001604400000000 ] - [ -0.0000214000000000, 0.0000286500000000, -0.0000053600000000 ] - [ -0.0014266200000000, 0.0005707500000000, 0.0003028300000000 ] - [ 0.0000978400000000, 0.0001748600000000, 0.0004538700000000 ] - [ -0.0000252900000000, 0.0001202000000000, -0.0001589900000000 ] - [ -0.0003928800000000, 0.0000500000000000, 0.0001863900000000 ] - [ 0.0000858600000000, -0.0004746000000000, -0.0001582500000000 ] - [ -0.0002028300000000, -0.0000611200000000, 0.0001948000000000 ] - [ -0.0011115800000000, -0.0008168500000000, 0.0000713500000000 ] - [ -0.0003561600000000, -0.0004493700000000, -0.0000450600000000 ] - [ 0.0002513400000000, -0.0000271300000000, 0.0001922300000000 ] - [ 0.0010078100000000, 0.0007466400000000, 0.0002257200000000 ] - [ 0.0000828500000000, -0.0002696800000000, 0.0005818300000000 ] - [ 0.0001708700000000, -0.0000854500000000, 0.0001251000000000 ] - [ -0.0002144500000000, 0.0007121600000000, 0.0007907400000000 ] - [ -0.0000898200000000, -0.0000889600000000, -0.0005205200000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0209558900000000, 0.0209801700000000, 0.0211930600000000 ] - [ 0.0003727100000000, 0.0003315800000000, -0.0002076000000000 ] - [ -0.0002247800000000, 0.0008792400000000, 0.0007521400000000 ] - [ 0.0003024800000000, -0.0004990100000000, 0.0002630600000000 ] - [ 0.0004076600000000, 0.0004108200000000, 0.0004073500000000 ] - [ -0.0008622200000000, -0.0002375100000000, 0.0002982400000000 ] - [ 0.0003733600000000, -0.0001774900000000, -0.0006446400000000 ] - [ -0.0002537900000000, 0.0003240000000000, -0.0003687200000000 ] - [ -0.0011145900000000, -0.0010051300000000, -0.0005610900000000 ] - [ 0.0007354200000000, 0.0010110000000000, -0.0009230800000000 ] - [ -0.0008195100000000, 0.0008589800000000, 0.0010458000000000 ] - [ 0.0011427300000000, -0.0006688800000000, 0.0007498100000000 ] - [ 0.0011739000000000, 0.0008051500000000, 0.0007488900000000 ] - [ -0.0010686800000000, -0.0010083800000000, 0.0008626800000000 ] - [ 0.0006818500000000, -0.0010191300000000, -0.0011527300000000 ] - [ -0.0012349400000000, 0.0006117300000000, -0.0002911700000000 ] - [ -0.0013658800000000, 0.0011550400000000, -0.0004810100000000 ] - [ 0.0006123500000000, -0.0010416500000000, 0.0052925400000000 ] - [ 0.0168581600000000, 0.0035252900000000, -0.0002788700000000 ] - [ 0.0000118000000000, 0.0000246100000000, 0.0001108400000000 ] - [ -0.0002847000000000, -0.0001024700000000, 0.0002461000000000 ] - [ -0.0001346200000000, -0.0000783000000000, -0.0000114600000000 ] - [ 0.0003568700000000, -0.0007763600000000, -0.0004043300000000 ] - [ -0.0000190500000000, 0.0001244200000000, 0.0000712700000000 ] - [ -0.0003312100000000, 0.0001463500000000, -0.0001943000000000 ] - [ 0.0000370700000000, 0.0000666900000000, -0.0000041700000000 ] - [ -0.0003168300000000, -0.0001064100000000, 0.0001992500000000 ] - [ 0.0000757600000000, -0.0000743600000000, -0.0001672700000000 ] - [ -0.0002044400000000, -0.0000939300000000, 0.0000896800000000 ] - [ -0.0000099800000000, 0.0000882400000000, -0.0000479100000000 ] - [ 0.0000109600000000, 0.0001217900000000, -0.0000192600000000 ] - [ 0.0000616500000000, -0.0003619600000000, -0.0005278700000000 ] - [ 0.0003362200000000, 0.0003971700000000, 0.0002025600000000 ] - [ 0.0002023000000000, 0.0001813800000000, 0.0001319600000000 ] - [ -0.0006724100000000, 0.0001214600000000, 0.0000412000000000 ] - [ 0.0000192500000000, 0.0000275000000000, -0.0000619200000000 ] - [ 0.0001833200000000, -0.0002071500000000, 0.0000321300000000 ] - [ 0.0001207500000000, 0.0000433200000000, -0.0000108700000000 ] - [ 0.0000339400000000, 0.0000864400000000, -0.0006225700000000 ] - [ -0.0009526300000000, -0.0004160300000000, -0.0002272500000000 ] - [ -0.0409080700000000, -0.0241285500000000, -0.0240125600000000 ] - [ -0.0003470900000000, -0.0002611700000000, 0.0005229900000000 ] - [ 0.0004935500000000, -0.0005234100000000, -0.0003930600000000 ] - [ -0.0000908400000000, 0.0003954700000000, -0.0002617200000000 ] - [ -0.0002188300000000, -0.0001736800000000, -0.0001737800000000 ] - [ 0.0023442000000000, 0.0001429800000000, 0.0003752500000000 ] - [ -0.0007323000000000, -0.0003803400000000, 0.0004340000000000 ] - [ 0.0002291000000000, -0.0004346900000000, 0.0001421300000000 ] - [ 0.0017201700000000, 0.0021705700000000, -0.0011176600000000 ] - [ -0.0023832300000000, 0.0000393300000000, -0.0001514200000000 ] - [ 0.0024112700000000, -0.0007996800000000, 0.0022558200000000 ] - [ 0.0000698500000000, -0.0001780100000000, -0.0000380500000000 ] - [ 0.0007987900000000, 0.0001910000000000, 0.0001150000000000 ] - [ 0.0002663700000000, 0.0004221300000000, 0.0000865200000000 ] - [ -0.0004767100000000, -0.0001339500000000, 0.0000351200000000 ] - [ -0.0000892600000000, 0.0001311500000000, 0.0002491700000000 ] - [ 0.0005326100000000, -0.0011706900000000, -0.0045731800000000 ] - [ -0.0004324300000000, 0.0001679100000000, -0.0002971600000000 ] - [ 0.0011277100000000, -0.0005620000000000, -0.0001640400000000 ] - [ 0.0001733200000000, 0.0003146000000000, -0.0000864600000000 ] - [ 0.0000211900000000, 0.0001690700000000, -0.0002283600000000 ] - [ -0.0001356500000000, -0.0001762600000000, 0.0001858800000000 ] - [ 0.0003156000000000, -0.0002355600000000, 0.0001006500000000 ] - [ -0.0000666800000000, 0.0002716900000000, 0.0011653000000000 ] - [ -0.0005745900000000, -0.0001290600000000, 0.0002695100000000 ] - [ -0.0003840400000000, -0.0001259500000000, -0.0006589800000000 ] - [ 0.0007312200000000, -0.0002188200000000, 0.0002131300000000 ] - [ -0.0002037100000000, 0.0001541900000000, -0.0009201600000000 ] - [ 0.0001285800000000, 0.0000218500000000, -0.0001020500000000 ] - [ -0.0002055500000000, 0.0021942700000000, 0.0009790600000000 ] - [ 0.0000699400000000, 0.0001779400000000, 0.0004283700000000 ] - [ 0.0006193500000000, -0.0017805500000000, 0.0000902700000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0219759000000000, -0.0222633400000000, -0.0224313800000000 ] - [ 0.0003683700000000, 0.0004126200000000, -0.0005366500000000 ] - [ -0.0005193600000000, -0.0001333600000000, -0.0000096300000000 ] - [ 0.0004413400000000, -0.0002451500000000, 0.0004808400000000 ] - [ 0.0003360200000000, 0.0003326400000000, 0.0003374900000000 ] - [ 0.0001168500000000, -0.0005048200000000, 0.0004449300000000 ] - [ 0.0003696600000000, -0.0005679000000000, -0.0000998400000000 ] - [ -0.0004892000000000, 0.0004225600000000, -0.0003740600000000 ] - [ -0.0007127400000000, -0.0008206600000000, -0.0012623800000000 ] - [ 0.0011031400000000, 0.0008285900000000, -0.0009148600000000 ] - [ -0.0010048300000000, 0.0009622000000000, 0.0007776800000000 ] - [ 0.0006823400000000, -0.0011547200000000, 0.0010749700000000 ] - [ 0.0006529900000000, 0.0010205400000000, 0.0010765700000000 ] - [ -0.0007713100000000, -0.0008248000000000, 0.0009732600000000 ] - [ 0.0011431400000000, -0.0008080800000000, -0.0006735700000000 ] - [ -0.0005796300000000, 0.0012020500000000, -0.0015244500000000 ] - [ 0.0014216400000000, -0.0012898800000000, 0.0002892700000000 ] - [ -0.0008710200000000, 0.0010930500000000, -0.0053544400000000 ] - [ -0.0159575100000000, -0.0035386700000000, 0.0001775300000000 ] - [ 0.0000379200000000, 0.0001684000000000, -0.0000523100000000 ] - [ 0.0000906200000000, 0.0000420000000000, -0.0001990000000000 ] - [ 0.0001829300000000, -0.0001141000000000, -0.0000486000000000 ] - [ -0.0001642900000000, 0.0007160700000000, 0.0003549800000000 ] - [ 0.0002090000000000, -0.0000638000000000, -0.0000208400000000 ] - [ 0.0002774400000000, 0.0000463500000000, 0.0001290800000000 ] - [ 0.0000224700000000, -0.0000165900000000, 0.0001958000000000 ] - [ 0.0002493200000000, 0.0000536400000000, -0.0000057600000000 ] - [ -0.0001354400000000, 0.0001238900000000, -0.0000265200000000 ] - [ 0.0001420900000000, 0.0001436300000000, 0.0001014700000000 ] - [ 0.0002014600000000, -0.0001483200000000, 0.0000979400000000 ] - [ 0.0000383700000000, 0.0000707500000000, -0.0000406000000000 ] - [ -0.0001295700000000, 0.0001772900000000, 0.0004839100000000 ] - [ -0.0001426000000000, -0.0003364500000000, -0.0002529900000000 ] - [ -0.0002501600000000, 0.0000126500000000, -0.0000733000000000 ] - [ 0.0004745400000000, -0.0000616800000000, 0.0000110700000000 ] - [ -0.0002101500000000, -0.0000881500000000, 0.0000141300000000 ] - [ -0.0001327400000000, 0.0000128900000000, 0.0000290600000000 ] - [ -0.0001824500000000, -0.0000901500000000, -0.0001815400000000 ] - [ 0.0000251900000000, -0.0000369500000000, 0.0004298400000000 ] - [ 0.0010141100000000, 0.0003645200000000, 0.0004209000000000 ] - [ 0.0409355300000000, 0.0251354400000000, 0.0252483100000000 ] - [ -0.0001982800000000, -0.0002842400000000, 0.0000217100000000 ] - [ 0.0000523000000000, -0.0000230100000000, -0.0001505800000000 ] - [ -0.0004549900000000, 0.0001521800000000, -0.0002835100000000 ] - [ -0.0003270200000000, -0.0003711200000000, -0.0003717900000000 ] - [ -0.0018152300000000, 0.0004009700000000, -0.0009285700000000 ] - [ 0.0001842300000000, 0.0009250400000000, 0.0001127700000000 ] - [ 0.0003158600000000, -0.0001125100000000, 0.0004001300000000 ] - [ -0.0018056300000000, -0.0025175900000000, 0.0016613200000000 ] - [ 0.0029235100000000, -0.0001022700000000, -0.0001417900000000 ] - [ -0.0027449600000000, 0.0013386500000000, -0.0023630300000000 ] - [ 0.0002409300000000, -0.0003690700000000, -0.0000372700000000 ] - [ -0.0002548300000000, -0.0001165200000000, 0.0001955100000000 ] - [ 0.0000474100000000, 0.0001333500000000, -0.0000116200000000 ] - [ -0.0000772100000000, 0.0002203300000000, -0.0003503700000000 ] - [ -0.0004586600000000, -0.0002038100000000, 0.0000629700000000 ] - [ -0.0008377600000000, 0.0006253600000000, 0.0046346800000000 ] - [ 0.0003563300000000, 0.0001437100000000, -0.0002506700000000 ] - [ -0.0010480300000000, 0.0002586300000000, -0.0003832000000000 ] - [ -0.0000983000000000, -0.0000045400000000, 0.0006267700000000 ] - [ 0.0000537300000000, 0.0001431500000000, -0.0003185000000000 ] - [ -0.0004150400000000, 0.0002483800000000, 0.0001280900000000 ] - [ -0.0000046800000000, -0.0003084000000000, -0.0000259000000000 ] - [ -0.0002476400000000, 0.0002749300000000, -0.0010841800000000 ] - [ 0.0000279500000000, 0.0000536300000000, -0.0005810300000000 ] - [ 0.0000786800000000, -0.0004241500000000, 0.0005932600000000 ] - [ -0.0001818000000000, 0.0001395700000000, 0.0000998200000000 ] - [ 0.0007475500000000, -0.0000814500000000, 0.0006069400000000 ] - [ 0.0001857700000000, 0.0005303000000000, 0.0000279000000000 ] - [ 0.0002816900000000, -0.0024956900000000, -0.0004286600000000 ] - [ -0.0001443400000000, 0.0001336700000000, 0.0001148500000000 ] - [ -0.0006891100000000, 0.0014583200000000, -0.0006423600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0103234000000000, 0.0088626400000000, -0.0185114300000000 ] - [ 0.0006829500000000, 0.0004533800000000, -0.0004013600000000 ] - [ -0.0002800800000000, 0.0003087500000000, 0.0004127700000000 ] - [ -0.0000698400000000, -0.0005229100000000, -0.0000102200000000 ] - [ -0.0000306500000000, 0.0005148000000000, 0.0001952300000000 ] - [ -0.0005937000000000, -0.0001000600000000, 0.0005772600000000 ] - [ 0.0004766800000000, -0.0003422100000000, -0.0004249900000000 ] - [ -0.0004332700000000, 0.0003297100000000, -0.0003380800000000 ] - [ -0.0009626300000000, -0.0008604500000000, -0.0008870900000000 ] - [ 0.0011654700000000, 0.0007042700000000, -0.0010236800000000 ] - [ -0.0017486300000000, 0.0029084900000000, -0.0011664300000000 ] - [ 0.0007060200000000, -0.0007284800000000, 0.0008381800000000 ] - [ 0.0008078200000000, 0.0009937200000000, 0.0009320800000000 ] - [ -0.0005168400000000, -0.0010144300000000, 0.0010583600000000 ] - [ 0.0029381100000000, -0.0032559600000000, 0.0015401700000000 ] - [ -0.0011153200000000, 0.0006456600000000, -0.0010349500000000 ] - [ 0.0001847100000000, -0.0004511100000000, -0.0002290000000000 ] - [ -0.0001041800000000, 0.0001212000000000, -0.0001195200000000 ] - [ -0.0003470600000000, -0.0001094900000000, 0.0000562500000000 ] - [ -0.0001613300000000, 0.0002713600000000, -0.0005211300000000 ] - [ -0.0000041700000000, -0.0001534900000000, 0.0002443500000000 ] - [ -0.0014240000000000, -0.0007053000000000, 0.0005005900000000 ] - [ -0.0000543500000000, 0.0000946200000000, 0.0001073400000000 ] - [ 0.0002949300000000, -0.0010002300000000, -0.0006968000000000 ] - [ 0.0004233900000000, -0.0002135000000000, 0.0003524000000000 ] - [ 0.0002044700000000, 0.0000726000000000, 0.0001146500000000 ] - [ 0.0066246100000000, -0.0009019300000000, 0.0015347600000000 ] - [ -0.0000930500000000, 0.0000817500000000, -0.0000401600000000 ] - [ 0.0000659800000000, -0.0001091800000000, 0.0001648200000000 ] - [ 0.0002939900000000, -0.0000592600000000, 0.0001172300000000 ] - [ 0.0000229500000000, 0.0000886400000000, -0.0000441900000000 ] - [ -0.0001516400000000, 0.0006912300000000, 0.0002014600000000 ] - [ -0.0000525400000000, 0.0001615900000000, -0.0001438700000000 ] - [ -0.0002005800000000, 0.0001138800000000, 0.0001523000000000 ] - [ -0.0000913000000000, 0.0002546900000000, -0.0002040100000000 ] - [ -0.0007154300000000, -0.0002195100000000, 0.0001536000000000 ] - [ 0.0001396800000000, 0.0006033100000000, 0.0003561500000000 ] - [ 0.0004052500000000, -0.0004837400000000, 0.0000327900000000 ] - [ -0.0000302700000000, 0.0000221400000000, 0.0000779800000000 ] - [ 0.0000057000000000, 0.0001325800000000, 0.0000490000000000 ] - [ 0.0020411400000000, 0.0025969100000000, 0.0003366300000000 ] - [ -0.0001393100000000, -0.0002257400000000, 0.0001202300000000 ] - [ -0.0001208200000000, -0.0002747500000000, -0.0004416900000000 ] - [ 0.0008073300000000, 0.0048578200000000, -0.0004521200000000 ] - [ -0.0002932300000000, -0.0002126100000000, -0.0004853400000000 ] - [ 0.0009265700000000, -0.0003471700000000, -0.0001846800000000 ] - [ -0.0005237400000000, -0.0008613000000000, 0.0001571600000000 ] - [ 0.0003831200000000, -0.0002096800000000, 0.0000980300000000 ] - [ -0.0213199500000000, -0.0114727300000000, 0.0158490400000000 ] - [ 0.0011973900000000, 0.0002356400000000, -0.0005585200000000 ] - [ -0.0028058000000000, 0.0014801300000000, 0.0002152100000000 ] - [ 0.0003245000000000, -0.0002383500000000, -0.0004335300000000 ] - [ -0.0002156400000000, 0.0004381100000000, 0.0002028000000000 ] - [ -0.0001613400000000, -0.0005931800000000, -0.0006423500000000 ] - [ -0.0005802400000000, -0.0006518900000000, 0.0013798600000000 ] - [ -0.0001544800000000, -0.0000038400000000, 0.0001446200000000 ] - [ 0.0000675800000000, -0.0004054000000000, 0.0000034900000000 ] - [ 0.0000804600000000, 0.0001829800000000, -0.0003527100000000 ] - [ -0.0001098700000000, -0.0007724300000000, 0.0004844200000000 ] - [ -0.0000431600000000, 0.0001261700000000, 0.0003205300000000 ] - [ 0.0004875900000000, -0.0005517700000000, 0.0000461500000000 ] - [ 0.0003084400000000, -0.0000476500000000, 0.0022359500000000 ] - [ -0.0000610400000000, -0.0001917500000000, -0.0000439800000000 ] - [ 0.0002087000000000, 0.0000488300000000, -0.0001216800000000 ] - [ -0.0002100200000000, 0.0001206300000000, -0.0000559800000000 ] - [ -0.0004170500000000, -0.0000743500000000, -0.0005812700000000 ] - [ 0.0003437500000000, -0.0005814700000000, -0.0013156500000000 ] - [ 0.0004485400000000, 0.0000221100000000, -0.0000957600000000 ] - [ 0.0003384600000000, 0.0003980300000000, -0.0000227100000000 ] - [ 0.0002091700000000, 0.0000868000000000, 0.0004510100000000 ] - [ -0.0001116900000000, 0.0001708800000000, 0.0001663000000000 ] - [ 0.0025094100000000, -0.0002487900000000, -0.0003962500000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0110576700000000, -0.0095131500000000, 0.0175781700000000 ] - [ 0.0000724200000000, 0.0002947300000000, -0.0003418400000000 ] - [ -0.0004653700000000, 0.0004365400000000, 0.0003314100000000 ] - [ 0.0008180700000000, -0.0002208600000000, 0.0007580600000000 ] - [ 0.0007773600000000, 0.0002280800000000, 0.0005519100000000 ] - [ -0.0001536800000000, -0.0006456500000000, 0.0001694800000000 ] - [ 0.0002693800000000, -0.0003984400000000, -0.0003195500000000 ] - [ -0.0003121600000000, 0.0004157400000000, -0.0004060500000000 ] - [ -0.0008627200000000, -0.0009654100000000, -0.0009391100000000 ] - [ 0.0006708300000000, 0.0011320300000000, -0.0008131700000000 ] - [ -0.0000470600000000, -0.0011017800000000, 0.0029784200000000 ] - [ 0.0011077500000000, -0.0010891900000000, 0.0009775500000000 ] - [ 0.0010106300000000, 0.0008236800000000, 0.0008856700000000 ] - [ -0.0013174000000000, -0.0008099100000000, 0.0007761700000000 ] - [ -0.0010323600000000, 0.0014955100000000, -0.0035371200000000 ] - [ -0.0006967700000000, 0.0011682800000000, -0.0007844700000000 ] - [ -0.0001268700000000, 0.0004056600000000, 0.0000385400000000 ] - [ -0.0000828800000000, -0.0000574400000000, 0.0000729300000000 ] - [ 0.0003026800000000, -0.0000827200000000, 0.0000055200000000 ] - [ 0.0002104000000000, -0.0000821200000000, 0.0005880700000000 ] - [ -0.0001900900000000, 0.0000944600000000, -0.0001948200000000 ] - [ 0.0014771000000000, 0.0005220200000000, -0.0005647800000000 ] - [ 0.0002479700000000, -0.0001543300000000, -0.0001564500000000 ] - [ -0.0001026800000000, 0.0010682700000000, 0.0007551300000000 ] - [ -0.0004734900000000, 0.0004079300000000, -0.0004075900000000 ] - [ -0.0001398300000000, -0.0000205400000000, 0.0000775200000000 ] - [ -0.0071389400000000, 0.0007356700000000, -0.0013962300000000 ] - [ 0.0000329600000000, -0.0000309500000000, -0.0001518100000000 ] - [ -0.0001265600000000, 0.0001600300000000, 0.0000276700000000 ] - [ -0.0001022700000000, -0.0000000300000000, -0.0000688500000000 ] - [ 0.0000283900000000, 0.0001022400000000, -0.0000104700000000 ] - [ 0.0000998300000000, -0.0008872000000000, -0.0002643500000000 ] - [ 0.0002454200000000, -0.0000999100000000, 0.0000912800000000 ] - [ 0.0001514500000000, 0.0000793700000000, -0.0000932000000000 ] - [ -0.0000999500000000, -0.0001975300000000, 0.0002572200000000 ] - [ 0.0005283100000000, 0.0001735100000000, -0.0002139200000000 ] - [ -0.0000824400000000, -0.0007933800000000, -0.0002911300000000 ] - [ -0.0004324900000000, 0.0004240100000000, -0.0002221300000000 ] - [ 0.0000897300000000, 0.0000286000000000, -0.0002703900000000 ] - [ 0.0000536800000000, -0.0001830300000000, 0.0001436200000000 ] - [ -0.0014920700000000, -0.0020255500000000, 0.0001913600000000 ] - [ -0.0004074700000000, -0.0003180900000000, 0.0004229600000000 ] - [ 0.0006665700000000, -0.0002718300000000, -0.0001027100000000 ] - [ -0.0013627000000000, -0.0043548400000000, -0.0000926400000000 ] - [ -0.0002548900000000, -0.0003342600000000, -0.0000579000000000 ] - [ -0.0003823300000000, 0.0009017400000000, -0.0003624600000000 ] - [ -0.0000338700000000, 0.0013852700000000, 0.0003896300000000 ] - [ 0.0001624800000000, -0.0003365900000000, 0.0004528000000000 ] - [ 0.0215757200000000, 0.0110797100000000, -0.0149218500000000 ] - [ -0.0006646300000000, -0.0002712900000000, 0.0002386500000000 ] - [ 0.0025009000000000, -0.0009262900000000, -0.0002909700000000 ] - [ -0.0000144600000000, -0.0003102100000000, 0.0003710000000000 ] - [ 0.0007617000000000, -0.0003673800000000, 0.0001073400000000 ] - [ 0.0004838800000000, 0.0011494800000000, 0.0007172900000000 ] - [ -0.0000005900000000, 0.0007079400000000, -0.0016490400000000 ] - [ -0.0004000600000000, -0.0000707100000000, 0.0001717300000000 ] - [ -0.0003809200000000, -0.0001427000000000, 0.0000706000000000 ] - [ -0.0001551400000000, 0.0001316800000000, -0.0001980000000000 ] - [ 0.0001862600000000, 0.0004625200000000, -0.0010328100000000 ] - [ 0.0001175800000000, 0.0001807200000000, 0.0002260900000000 ] - [ -0.0004145800000000, 0.0008711000000000, -0.0005957700000000 ] - [ -0.0008638700000000, 0.0001216400000000, -0.0019348800000000 ] - [ 0.0003721700000000, -0.0003483400000000, 0.0001241000000000 ] - [ -0.0005258900000000, 0.0005025400000000, 0.0001986200000000 ] - [ -0.0003328900000000, -0.0002008100000000, -0.0002560300000000 ] - [ 0.0001030100000000, -0.0004761300000000, 0.0005100200000000 ] - [ 0.0002026900000000, 0.0005109200000000, 0.0016448900000000 ] - [ 0.0000969100000000, 0.0000521700000000, -0.0002169100000000 ] - [ -0.0000259300000000, 0.0001529900000000, -0.0000536400000000 ] - [ -0.0001371600000000, -0.0004021300000000, 0.0000983100000000 ] - [ 0.0000361900000000, 0.0001402300000000, 0.0003756800000000 ] - [ -0.0025673100000000, -0.0000563200000000, -0.0001623500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0093580900000000, 0.0197832400000000, -0.0251342800000000 ] - [ 0.0005124300000000, 0.0003936000000000, -0.0003562800000000 ] - [ -0.0003644400000000, 0.0003183300000000, 0.0003350700000000 ] - [ 0.0000911400000000, -0.0006467000000000, 0.0003434100000000 ] - [ 0.0005146300000000, 0.0000712200000000, 0.0003188500000000 ] - [ -0.0002730700000000, -0.0003539400000000, 0.0005185800000000 ] - [ 0.0006485500000000, -0.0002905200000000, -0.0002055000000000 ] - [ -0.0003374100000000, 0.0005689600000000, -0.0005829800000000 ] - [ -0.0009533900000000, -0.0009072700000000, -0.0008491200000000 ] - [ 0.0009284500000000, 0.0009593300000000, -0.0012512200000000 ] - [ 0.0001396000000000, -0.0003176900000000, 0.0030130900000000 ] - [ 0.0005967300000000, -0.0009586300000000, 0.0012786200000000 ] - [ 0.0008597600000000, 0.0008965200000000, 0.0009339500000000 ] - [ -0.0009477000000000, -0.0011711200000000, 0.0007438900000000 ] - [ -0.0023426300000000, 0.0100449600000000, -0.0212195400000000 ] - [ -0.0010391500000000, 0.0013042300000000, -0.0007620200000000 ] - [ 0.0000463600000000, -0.0005260500000000, -0.0000914400000000 ] - [ -0.0001717400000000, 0.0002471400000000, -0.0002204200000000 ] - [ -0.0003052000000000, -0.0001975200000000, -0.0000119200000000 ] - [ -0.0001250900000000, 0.0004733000000000, -0.0007222300000000 ] - [ 0.0000332100000000, -0.0000253600000000, -0.0000918900000000 ] - [ -0.0000527200000000, -0.0002255000000000, 0.0000439000000000 ] - [ 0.0000540700000000, 0.0001682600000000, -0.0000411200000000 ] - [ 0.0000046300000000, -0.0001073600000000, 0.0000117000000000 ] - [ 0.0001464100000000, 0.0002398100000000, 0.0004461100000000 ] - [ -0.0004185800000000, 0.0000677700000000, 0.0002370600000000 ] - [ 0.0027170200000000, 0.0005538700000000, 0.0008202500000000 ] - [ -0.0000754000000000, -0.0000124000000000, -0.0000821100000000 ] - [ -0.0000804400000000, -0.0000438900000000, 0.0001290200000000 ] - [ 0.0001695400000000, 0.0000419800000000, -0.0000557600000000 ] - [ -0.0000023700000000, 0.0000627400000000, -0.0000529200000000 ] - [ 0.0000336700000000, -0.0003468500000000, 0.0001941500000000 ] - [ 0.0000423600000000, -0.0000001900000000, 0.0003137500000000 ] - [ -0.0000943400000000, 0.0000589900000000, 0.0000455500000000 ] - [ 0.0001073200000000, 0.0001848200000000, 0.0001911200000000 ] - [ -0.0001601100000000, -0.0006074400000000, -0.0001299500000000 ] - [ 0.0004848700000000, -0.0004444900000000, 0.0001678000000000 ] - [ 0.0002760900000000, 0.0002394100000000, -0.0001617800000000 ] - [ 0.0001276800000000, 0.0001317600000000, 0.0004593400000000 ] - [ 0.0004782600000000, -0.0003284300000000, 0.0001637900000000 ] - [ 0.0026308300000000, 0.0028590800000000, 0.0002585500000000 ] - [ -0.0001119400000000, -0.0001620900000000, 0.0003098800000000 ] - [ 0.0002607100000000, -0.0003589200000000, -0.0001770800000000 ] - [ 0.0001339300000000, 0.0009602500000000, -0.0004642300000000 ] - [ -0.0002607400000000, -0.0001115200000000, -0.0002453200000000 ] - [ -0.0013590100000000, 0.0000405700000000, -0.0007024700000000 ] - [ -0.0025982800000000, 0.0003633200000000, -0.0004847000000000 ] - [ 0.0002506000000000, -0.0003030800000000, 0.0002193300000000 ] - [ -0.0114714100000000, -0.0334584700000000, 0.0422702600000000 ] - [ 0.0022406000000000, -0.0026793400000000, -0.0003517300000000 ] - [ -0.0003287800000000, 0.0013319900000000, -0.0004398300000000 ] - [ 0.0001991100000000, -0.0002400900000000, -0.0000833900000000 ] - [ 0.0003258800000000, 0.0002032000000000, 0.0001973300000000 ] - [ 0.0000507900000000, 0.0000277300000000, -0.0014633000000000 ] - [ -0.0009306100000000, -0.0002909900000000, -0.0000476900000000 ] - [ -0.0001743500000000, 0.0001888600000000, 0.0002795200000000 ] - [ -0.0002797900000000, -0.0000352200000000, 0.0000197100000000 ] - [ -0.0000599000000000, 0.0002457400000000, -0.0003607100000000 ] - [ 0.0006494900000000, 0.0021257200000000, -0.0009044900000000 ] - [ 0.0000080500000000, -0.0000428400000000, -0.0001486700000000 ] - [ -0.0006801700000000, 0.0006494600000000, -0.0006791900000000 ] - [ 0.0000508700000000, -0.0001829300000000, 0.0004966800000000 ] - [ 0.0004855300000000, 0.0000419600000000, 0.0021036900000000 ] - [ 0.0000229700000000, 0.0002869700000000, -0.0000646000000000 ] - [ -0.0003766900000000, 0.0003260700000000, 0.0000255100000000 ] - [ 0.0001246500000000, -0.0007083400000000, 0.0014582700000000 ] - [ 0.0004758400000000, -0.0002943600000000, -0.0001220600000000 ] - [ 0.0002918500000000, 0.0002139400000000, -0.0001927400000000 ] - [ 0.0001940300000000, 0.0000894100000000, 0.0000244100000000 ] - [ -0.0002100700000000, 0.0000912200000000, 0.0002113600000000 ] - [ -0.0000529500000000, -0.0000359700000000, 0.0006081300000000 ] - [ -0.0001281200000000, -0.0004402500000000, -0.0002370100000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0098596700000000, -0.0203579700000000, 0.0238200100000000 ] - [ 0.0002390400000000, 0.0003512600000000, -0.0003878400000000 ] - [ -0.0003803600000000, 0.0004265500000000, 0.0004061100000000 ] - [ 0.0006531300000000, -0.0000987500000000, 0.0004031400000000 ] - [ 0.0002299000000000, 0.0006760300000000, 0.0004295600000000 ] - [ -0.0004679500000000, -0.0003914900000000, 0.0002250500000000 ] - [ 0.0000931400000000, -0.0004553300000000, -0.0005423600000000 ] - [ -0.0004039200000000, 0.0001772300000000, -0.0001601800000000 ] - [ -0.0008658300000000, -0.0009114900000000, -0.0009700100000000 ] - [ 0.0009154600000000, 0.0008874600000000, -0.0005845700000000 ] - [ -0.0019549000000000, 0.0021176500000000, -0.0011789000000000 ] - [ 0.0012345100000000, -0.0008696500000000, 0.0005492800000000 ] - [ 0.0009595700000000, 0.0009225200000000, 0.0008848700000000 ] - [ -0.0009025300000000, -0.0006729000000000, 0.0010953000000000 ] - [ 0.0042045300000000, -0.0116869300000000, 0.0195319200000000 ] - [ -0.0007823700000000, 0.0005197700000000, -0.0010664000000000 ] - [ 0.0000140600000000, 0.0004831700000000, -0.0000949200000000 ] - [ -0.0000165500000000, -0.0001821600000000, 0.0001747100000000 ] - [ 0.0002598400000000, 0.0000093700000000, 0.0000743900000000 ] - [ 0.0001764100000000, -0.0002847900000000, 0.0007886700000000 ] - [ -0.0002248000000000, -0.0000317400000000, 0.0001352000000000 ] - [ 0.0001000100000000, 0.0000304000000000, -0.0001005000000000 ] - [ 0.0001370400000000, -0.0002259600000000, -0.0000041100000000 ] - [ 0.0001846300000000, 0.0001676500000000, 0.0000392100000000 ] - [ -0.0001989900000000, -0.0000441300000000, -0.0005077600000000 ] - [ 0.0004796000000000, -0.0000177000000000, -0.0000460200000000 ] - [ -0.0027994600000000, -0.0005917400000000, -0.0006310300000000 ] - [ 0.0000179800000000, 0.0000612900000000, -0.0001121500000000 ] - [ 0.0000203500000000, 0.0000919500000000, 0.0000594200000000 ] - [ 0.0000224700000000, -0.0001015100000000, 0.0001045200000000 ] - [ 0.0000522900000000, 0.0001267300000000, -0.0000043600000000 ] - [ -0.0000991200000000, 0.0001949300000000, -0.0002395400000000 ] - [ 0.0001474800000000, 0.0000606000000000, -0.0003680200000000 ] - [ 0.0000458200000000, 0.0001341900000000, 0.0000094400000000 ] - [ -0.0002982000000000, -0.0001231500000000, -0.0001375200000000 ] - [ -0.0000165200000000, 0.0005623400000000, 0.0000653600000000 ] - [ -0.0004367800000000, 0.0001682200000000, -0.0001382200000000 ] - [ -0.0003422400000000, -0.0002908800000000, -0.0000305500000000 ] - [ -0.0000672100000000, -0.0000818700000000, -0.0006520000000000 ] - [ -0.0004151000000000, 0.0002750900000000, 0.0000316500000000 ] - [ -0.0020550200000000, -0.0022980800000000, 0.0002695600000000 ] - [ -0.0004335400000000, -0.0003829200000000, 0.0002290300000000 ] - [ 0.0002847400000000, -0.0001881000000000, -0.0003638100000000 ] - [ -0.0006856400000000, -0.0004079400000000, -0.0000807600000000 ] - [ -0.0002832600000000, -0.0004330100000000, -0.0002993900000000 ] - [ 0.0018769800000000, 0.0005000200000000, 0.0001478600000000 ] - [ 0.0020921900000000, 0.0001821500000000, 0.0010424300000000 ] - [ 0.0002958600000000, -0.0002425600000000, 0.0003302000000000 ] - [ 0.0110764300000000, 0.0328043200000000, -0.0412689400000000 ] - [ -0.0016947700000000, 0.0026251300000000, 0.0000401900000000 ] - [ 0.0000613000000000, -0.0007960500000000, 0.0003540000000000 ] - [ 0.0001148100000000, -0.0003111200000000, 0.0000110700000000 ] - [ 0.0002168900000000, -0.0001294600000000, 0.0001126600000000 ] - [ 0.0002598200000000, 0.0005235600000000, 0.0015683700000000 ] - [ 0.0003564900000000, 0.0003549200000000, -0.0002563900000000 ] - [ -0.0003838700000000, -0.0002629100000000, 0.0000359400000000 ] - [ -0.0000340400000000, -0.0005101300000000, 0.0000521300000000 ] - [ -0.0000130400000000, 0.0000659800000000, -0.0001924300000000 ] - [ -0.0005832700000000, -0.0024336900000000, 0.0003585100000000 ] - [ 0.0000662600000000, 0.0003530900000000, 0.0006945700000000 ] - [ 0.0007503700000000, -0.0003315100000000, 0.0001310600000000 ] - [ -0.0006005100000000, 0.0002513700000000, -0.0001793600000000 ] - [ -0.0001886400000000, -0.0005751600000000, -0.0020621200000000 ] - [ -0.0003387200000000, 0.0002657600000000, 0.0001388400000000 ] - [ -0.0001525400000000, -0.0004083200000000, -0.0003376200000000 ] - [ -0.0004303900000000, 0.0001562200000000, -0.0015097600000000 ] - [ 0.0000740300000000, 0.0002184000000000, 0.0004331000000000 ] - [ 0.0002606800000000, -0.0001433000000000, -0.0001206000000000 ] - [ 0.0001216300000000, 0.0004647300000000, -0.0000965400000000 ] - [ 0.0002792500000000, -0.0004053800000000, 0.0003445900000000 ] - [ -0.0000229400000000, 0.0003454200000000, -0.0000811700000000 ] - [ 0.0000577100000000, 0.0001243400000000, -0.0003160400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0200615600000000, -0.0253970900000000, 0.0375835700000000 ] - [ -0.0002099500000000, 0.0002051200000000, -0.0003700300000000 ] - [ -0.0004087300000000, 0.0003888600000000, 0.0003549600000000 ] - [ 0.0001471600000000, -0.0003073100000000, 0.0002504800000000 ] - [ 0.0002691000000000, 0.0005293800000000, 0.0000993600000000 ] - [ -0.0003058400000000, -0.0002266300000000, 0.0004085400000000 ] - [ 0.0004227100000000, -0.0003443400000000, -0.0003105700000000 ] - [ -0.0003822300000000, 0.0002739500000000, -0.0003930800000000 ] - [ -0.0009645500000000, -0.0008044300000000, -0.0010019100000000 ] - [ 0.0008342000000000, 0.0011361700000000, -0.0006666300000000 ] - [ -0.0024556000000000, 0.0026022200000000, 0.0019052300000000 ] - [ 0.0011777900000000, -0.0008983600000000, 0.0007403600000000 ] - [ 0.0008306900000000, 0.0008957500000000, 0.0010429900000000 ] - [ -0.0014101900000000, -0.0009314000000000, 0.0006729600000000 ] - [ 0.0058338400000000, -0.0179908300000000, 0.0529741900000000 ] - [ -0.0007627400000000, 0.0007529600000000, -0.0010743500000000 ] - [ -0.0000193900000000, 0.0006974800000000, 0.0002950000000000 ] - [ -0.0001671800000000, -0.0003222600000000, 0.0007681500000000 ] - [ 0.0008919800000000, 0.0001022200000000, 0.0000671700000000 ] - [ -0.0003977200000000, 0.0008504900000000, -0.0015265500000000 ] - [ 0.0000713700000000, -0.0000993300000000, -0.0000967400000000 ] - [ -0.0001857900000000, -0.0002743500000000, 0.0001340800000000 ] - [ 0.0001512300000000, -0.0002571700000000, -0.0004492900000000 ] - [ 0.0000906500000000, 0.0002181100000000, 0.0000178600000000 ] - [ -0.0002113200000000, -0.0000743100000000, -0.0004753000000000 ] - [ 0.0003056700000000, 0.0000196300000000, -0.0001943000000000 ] - [ -0.0013361700000000, -0.0004481900000000, -0.0004682300000000 ] - [ -0.0001346300000000, 0.0001632500000000, -0.0002748400000000 ] - [ -0.0000272900000000, 0.0000737800000000, -0.0000095300000000 ] - [ 0.0003012600000000, 0.0001451300000000, -0.0001199300000000 ] - [ -0.0000581600000000, 0.0002224900000000, -0.0002995700000000 ] - [ 0.0004405200000000, -0.0009535500000000, -0.0000161600000000 ] - [ -0.0002275700000000, 0.0003716100000000, 0.0002291000000000 ] - [ -0.0000063500000000, 0.0000835500000000, -0.0000486600000000 ] - [ -0.0002808100000000, 0.0001386600000000, 0.0000899400000000 ] - [ 0.0004410200000000, 0.0005596200000000, -0.0009443100000000 ] - [ 0.0002716100000000, -0.0008080900000000, -0.0002004800000000 ] - [ -0.0000341200000000, -0.0000231900000000, 0.0000419200000000 ] - [ -0.0001742800000000, -0.0001984100000000, -0.0006171900000000 ] - [ 0.0004221300000000, 0.0000849700000000, 0.0003535000000000 ] - [ -0.0011125400000000, -0.0007983800000000, -0.0023732400000000 ] - [ 0.0000804800000000, -0.0004174800000000, 0.0007927900000000 ] - [ 0.0002971800000000, -0.0001782700000000, -0.0000880000000000 ] - [ -0.0001601000000000, 0.0011660700000000, -0.0004742100000000 ] - [ -0.0002223800000000, -0.0002347900000000, -0.0001284000000000 ] - [ -0.0001000200000000, 0.0001193000000000, -0.0005735700000000 ] - [ -0.0009728800000000, 0.0002709500000000, -0.0002014100000000 ] - [ 0.0004272200000000, -0.0000154700000000, 0.0007251000000000 ] - [ 0.0148323800000000, 0.0415505700000000, -0.0884741200000000 ] - [ -0.0007605500000000, 0.0011776200000000, 0.0009012700000000 ] - [ 0.0018150500000000, -0.0007557500000000, 0.0008830400000000 ] - [ 0.0000995000000000, -0.0004840400000000, -0.0005219600000000 ] - [ 0.0004883300000000, 0.0000763800000000, 0.0001893900000000 ] - [ -0.0004873900000000, -0.0027885000000000, -0.0002431600000000 ] - [ 0.0027789400000000, 0.0009015000000000, -0.0003844400000000 ] - [ -0.0003214200000000, 0.0000901200000000, 0.0003963200000000 ] - [ -0.0002598500000000, -0.0003212800000000, 0.0001619700000000 ] - [ 0.0000367600000000, 0.0000710700000000, -0.0001741600000000 ] - [ 0.0007933800000000, 0.0004762100000000, -0.0009554400000000 ] - [ -0.0000068300000000, 0.0005787000000000, 0.0007474300000000 ] - [ 0.0003605000000000, -0.0002391600000000, 0.0004298500000000 ] - [ -0.0002772900000000, 0.0001136000000000, 0.0004606400000000 ] - [ 0.0004835300000000, -0.0002790600000000, 0.0006249300000000 ] - [ -0.0000429900000000, 0.0002160300000000, 0.0000985000000000 ] - [ -0.0002201600000000, -0.0002632300000000, -0.0001478500000000 ] - [ 0.0000420800000000, 0.0004695000000000, 0.0000309300000000 ] - [ -0.0004690300000000, -0.0002433600000000, -0.0002699300000000 ] - [ 0.0002678200000000, -0.0000789000000000, -0.0003462700000000 ] - [ 0.0001403400000000, 0.0002710700000000, 0.0001399100000000 ] - [ -0.0001425900000000, -0.0002222900000000, 0.0001371400000000 ] - [ -0.0001411800000000, -0.0001872200000000, 0.0005231000000000 ] - [ 0.0000729500000000, -0.0001976500000000, -0.0003578700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0199805900000000, 0.0255383700000000, -0.0392773500000000 ] - [ 0.0009643500000000, 0.0005390100000000, -0.0003732400000000 ] - [ -0.0003334800000000, 0.0003549000000000, 0.0003876100000000 ] - [ 0.0005979400000000, -0.0004379500000000, 0.0004910100000000 ] - [ 0.0004780600000000, 0.0002114900000000, 0.0006483200000000 ] - [ -0.0004383800000000, -0.0005186300000000, 0.0003348900000000 ] - [ 0.0003194000000000, -0.0003985000000000, -0.0004330500000000 ] - [ -0.0003609200000000, 0.0004704900000000, -0.0003485400000000 ] - [ -0.0008632200000000, -0.0010255000000000, -0.0008273200000000 ] - [ 0.0009912600000000, 0.0006876200000000, -0.0011560900000000 ] - [ 0.0006408900000000, -0.0008028000000000, -0.0000109800000000 ] - [ 0.0006556800000000, -0.0009321400000000, 0.0010896900000000 ] - [ 0.0009989500000000, 0.0009323700000000, 0.0007855300000000 ] - [ -0.0004148500000000, -0.0008880200000000, 0.0011499500000000 ] - [ -0.0037632100000000, 0.0153975300000000, -0.0527494200000000 ] - [ -0.0010666100000000, 0.0010786800000000, -0.0007586600000000 ] - [ 0.0000766700000000, -0.0007457400000000, -0.0004871700000000 ] - [ -0.0000259200000000, 0.0003815200000000, -0.0008174600000000 ] - [ -0.0009423200000000, -0.0002937400000000, -0.0000077500000000 ] - [ 0.0004486600000000, -0.0006647700000000, 0.0015966300000000 ] - [ -0.0002614500000000, 0.0000390800000000, 0.0001445500000000 ] - [ 0.0002402900000000, 0.0000854200000000, -0.0001953100000000 ] - [ 0.0000388900000000, 0.0001982500000000, 0.0004030800000000 ] - [ 0.0000999300000000, -0.0001589300000000, 0.0000348000000000 ] - [ 0.0001615200000000, 0.0002705400000000, 0.0004182200000000 ] - [ -0.0002443300000000, 0.0000307900000000, 0.0003849100000000 ] - [ 0.0013785900000000, 0.0004338400000000, 0.0006630000000000 ] - [ 0.0000743600000000, -0.0001144600000000, 0.0000842000000000 ] - [ -0.0000308800000000, -0.0000250800000000, 0.0002004900000000 ] - [ -0.0001086000000000, -0.0002039700000000, 0.0001678800000000 ] - [ 0.0001085400000000, -0.0000338800000000, 0.0002426700000000 ] - [ -0.0004826500000000, 0.0007444700000000, -0.0000460900000000 ] - [ 0.0004178100000000, -0.0003127500000000, -0.0002804300000000 ] - [ -0.0000423000000000, 0.0001075000000000, 0.0001071200000000 ] - [ 0.0000924900000000, -0.0000788000000000, -0.0000390400000000 ] - [ -0.0006269700000000, -0.0006101900000000, 0.0008916100000000 ] - [ -0.0002272400000000, 0.0006472200000000, 0.0002689300000000 ] - [ -0.0000319600000000, -0.0000256900000000, -0.0002331600000000 ] - [ 0.0002349100000000, 0.0002490800000000, 0.0004272600000000 ] - [ -0.0003603400000000, -0.0001356800000000, -0.0001626900000000 ] - [ 0.0016618400000000, 0.0013454900000000, 0.0029275600000000 ] - [ -0.0006254100000000, -0.0001243600000000, -0.0002542000000000 ] - [ 0.0002478600000000, -0.0003664800000000, -0.0004536600000000 ] - [ -0.0003858200000000, -0.0006361700000000, -0.0000695700000000 ] - [ -0.0003206000000000, -0.0003091200000000, -0.0004126100000000 ] - [ 0.0006389600000000, 0.0004246000000000, 0.0000287400000000 ] - [ 0.0004382700000000, 0.0002711400000000, 0.0007478500000000 ] - [ 0.0001146300000000, -0.0005296300000000, -0.0001792500000000 ] - [ -0.0159451900000000, -0.0420146500000000, 0.0877973900000000 ] - [ 0.0013076300000000, -0.0012301900000000, -0.0012271700000000 ] - [ -0.0021155700000000, 0.0013143700000000, -0.0009709700000000 ] - [ 0.0002108600000000, -0.0000600800000000, 0.0004555900000000 ] - [ 0.0000648200000000, -0.0000035900000000, 0.0001222800000000 ] - [ 0.0008016800000000, 0.0033284400000000, 0.0003376300000000 ] - [ -0.0033382300000000, -0.0008407500000000, 0.0001102900000000 ] - [ -0.0002268700000000, -0.0001650300000000, -0.0000829600000000 ] - [ -0.0000520400000000, -0.0002258400000000, -0.0000902000000000 ] - [ -0.0001097600000000, 0.0002408800000000, -0.0003722900000000 ] - [ -0.0007238700000000, -0.0007893600000000, 0.0004005700000000 ] - [ 0.0000807600000000, -0.0002710000000000, -0.0002015200000000 ] - [ -0.0002953600000000, 0.0005635900000000, -0.0009823200000000 ] - [ -0.0002734700000000, -0.0000434600000000, -0.0001548300000000 ] - [ -0.0001754900000000, -0.0002724100000000, -0.0005603700000000 ] - [ -0.0002676300000000, 0.0003297200000000, -0.0000231300000000 ] - [ -0.0003301500000000, 0.0001862400000000, -0.0001673200000000 ] - [ -0.0003528000000000, -0.0010150300000000, -0.0000969400000000 ] - [ 0.0010149500000000, 0.0001710900000000, 0.0005884500000000 ] - [ 0.0002755200000000, 0.0001525600000000, 0.0000370200000000 ] - [ 0.0001716600000000, 0.0002775700000000, -0.0002140800000000 ] - [ 0.0002142400000000, -0.0000886600000000, 0.0004074300000000 ] - [ 0.0000672300000000, 0.0005014200000000, 0.0000270500000000 ] - [ -0.0001468200000000, -0.0001122500000000, -0.0001930900000000 ]