# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40fdba4e-d885-4f3a-9ed6-6faae825c253/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 SnHg7(P2Br3)2 / P2_13 (198) / materials id 570135](https://mdr.nims.go.jp/datasets/636fb251-e386-4141-bfe4-572557444721) ## 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: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.494370450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.494370450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.494370450000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.238995450000000, 0.261004550000000, 0.738995450000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.761004550000000, 0.761004550000000, 0.761004550000000 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.261004550000000, 0.738995450000000, 0.238995450000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.738995450000000, 0.238995450000000, 0.261004550000000 ] mass: 118.710000 - symbol: Hg # 5 coordinates: [ 0.175251180000000, 0.897880000000000, 0.579465470000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.752355580000000, 0.933943920000000, 0.002987420000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.042570880000000, 0.042570880000000, 0.042570880000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.747644420000000, 0.066056080000000, 0.502987420000000 ] mass: 200.590000 - symbol: Hg # 9 coordinates: [ 0.247644420000000, 0.433943920000000, 0.497012580000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.102120000000000, 0.079465470000000, 0.324748820000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.252355580000000, 0.566056080000000, 0.997012580000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.497012580000000, 0.247644420000000, 0.433943920000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.433943920000000, 0.497012580000000, 0.247644420000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.542570880000000, 0.457429120000000, 0.957429120000000 ] mass: 200.590000 - symbol: Hg # 15 coordinates: [ 0.933943920000000, 0.002987420000000, 0.752355580000000 ] mass: 200.590000 - symbol: Hg # 16 coordinates: [ 0.066056080000000, 0.502987420000000, 0.747644420000000 ] mass: 200.590000 - symbol: Hg # 17 coordinates: [ 0.920534530000000, 0.824748820000000, 0.397880000000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.824748820000000, 0.397880000000000, 0.920534530000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.502987420000000, 0.747644420000000, 0.066056080000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.897880000000000, 0.579465470000000, 0.175251180000000 ] mass: 200.590000 - symbol: Hg # 21 coordinates: [ 0.675251180000000, 0.602120000000000, 0.420534530000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.566056080000000, 0.997012580000000, 0.252355580000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.324748820000000, 0.102120000000000, 0.079465470000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.602120000000000, 0.420534530000000, 0.675251180000000 ] mass: 200.590000 - symbol: Hg # 25 coordinates: [ 0.579465470000000, 0.175251180000000, 0.897880000000000 ] mass: 200.590000 - symbol: Hg # 26 coordinates: [ 0.957429120000000, 0.542570880000000, 0.457429120000000 ] mass: 200.590000 - symbol: Hg # 27 coordinates: [ 0.997012580000000, 0.252355580000000, 0.566056080000000 ] mass: 200.590000 - symbol: Hg # 28 coordinates: [ 0.079465470000000, 0.324748820000000, 0.102120000000000 ] mass: 200.590000 - symbol: Hg # 29 coordinates: [ 0.457429120000000, 0.957429120000000, 0.542570880000000 ] mass: 200.590000 - symbol: Hg # 30 coordinates: [ 0.002987420000000, 0.752355580000000, 0.933943920000000 ] mass: 200.590000 - symbol: Hg # 31 coordinates: [ 0.397880000000000, 0.920534530000000, 0.824748820000000 ] mass: 200.590000 - symbol: Hg # 32 coordinates: [ 0.420534530000000, 0.675251180000000, 0.602120000000000 ] mass: 200.590000 - symbol: P # 33 coordinates: [ 0.652800600000000, 0.347199400000000, 0.847199400000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.847199400000000, 0.652800600000000, 0.347199400000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.432423530000000, 0.567576470000000, 0.067576470000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.067576470000000, 0.432423530000000, 0.567576470000000 ] mass: 30.973762 - symbol: P # 37 coordinates: [ 0.530897120000000, 0.530897120000000, 0.530897120000000 ] mass: 30.973762 - symbol: P # 38 coordinates: [ 0.152800600000000, 0.152800600000000, 0.152800600000000 ] mass: 30.973762 - symbol: P # 39 coordinates: [ 0.932423530000000, 0.932423530000000, 0.932423530000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.969102880000000, 0.469102880000000, 0.030897120000000 ] mass: 30.973762 - symbol: P # 41 coordinates: [ 0.030897120000000, 0.969102880000000, 0.469102880000000 ] mass: 30.973762 - symbol: P # 42 coordinates: [ 0.430096640000000, 0.430096640000000, 0.430096640000000 ] mass: 30.973762 - symbol: P # 43 coordinates: [ 0.569903360000000, 0.930096640000000, 0.069903360000000 ] mass: 30.973762 - symbol: P # 44 coordinates: [ 0.347199400000000, 0.847199400000000, 0.652800600000000 ] mass: 30.973762 - symbol: P # 45 coordinates: [ 0.567576470000000, 0.067576470000000, 0.432423530000000 ] mass: 30.973762 - symbol: P # 46 coordinates: [ 0.469102880000000, 0.030897120000000, 0.969102880000000 ] mass: 30.973762 - symbol: P # 47 coordinates: [ 0.930096640000000, 0.069903360000000, 0.569903360000000 ] mass: 30.973762 - symbol: P # 48 coordinates: [ 0.069903360000000, 0.569903360000000, 0.930096640000000 ] mass: 30.973762 - symbol: Br # 49 coordinates: [ 0.309892710000000, 0.946111990000000, 0.299898840000000 ] mass: 79.904000 - symbol: Br # 50 coordinates: [ 0.816417570000000, 0.988356330000000, 0.263680760000000 ] mass: 79.904000 - symbol: Br # 51 coordinates: [ 0.700101160000000, 0.809892710000000, 0.553888010000000 ] mass: 79.904000 - symbol: Br # 52 coordinates: [ 0.763680760000000, 0.683582430000000, 0.011643670000000 ] mass: 79.904000 - symbol: Br # 53 coordinates: [ 0.446111990000000, 0.200101160000000, 0.690107290000000 ] mass: 79.904000 - symbol: Br # 54 coordinates: [ 0.736319240000000, 0.316417570000000, 0.511643670000000 ] mass: 79.904000 - symbol: Br # 55 coordinates: [ 0.809892710000000, 0.553888010000000, 0.700101160000000 ] mass: 79.904000 - symbol: Br # 56 coordinates: [ 0.511643670000000, 0.736319240000000, 0.316417570000000 ] mass: 79.904000 - symbol: Br # 57 coordinates: [ 0.200101160000000, 0.690107290000000, 0.446111990000000 ] mass: 79.904000 - symbol: Br # 58 coordinates: [ 0.236319240000000, 0.183582430000000, 0.488356330000000 ] mass: 79.904000 - symbol: Br # 59 coordinates: [ 0.011643670000000, 0.763680760000000, 0.683582430000000 ] mass: 79.904000 - symbol: Br # 60 coordinates: [ 0.799898840000000, 0.190107290000000, 0.053888010000000 ] mass: 79.904000 - symbol: Br # 61 coordinates: [ 0.053888010000000, 0.799898840000000, 0.190107290000000 ] mass: 79.904000 - symbol: Br # 62 coordinates: [ 0.988356330000000, 0.263680760000000, 0.816417570000000 ] mass: 79.904000 - symbol: Br # 63 coordinates: [ 0.553888010000000, 0.700101160000000, 0.809892710000000 ] mass: 79.904000 - symbol: Br # 64 coordinates: [ 0.183582430000000, 0.488356330000000, 0.236319240000000 ] mass: 79.904000 - symbol: Br # 65 coordinates: [ 0.299898840000000, 0.309892710000000, 0.946111990000000 ] mass: 79.904000 - symbol: Br # 66 coordinates: [ 0.946111990000000, 0.299898840000000, 0.309892710000000 ] mass: 79.904000 - symbol: Br # 67 coordinates: [ 0.690107290000000, 0.446111990000000, 0.200101160000000 ] mass: 79.904000 - symbol: Br # 68 coordinates: [ 0.316417570000000, 0.511643670000000, 0.736319240000000 ] mass: 79.904000 - symbol: Br # 69 coordinates: [ 0.263680760000000, 0.816417570000000, 0.988356330000000 ] mass: 79.904000 - symbol: Br # 70 coordinates: [ 0.683582430000000, 0.011643670000000, 0.763680760000000 ] mass: 79.904000 - symbol: Br # 71 coordinates: [ 0.488356330000000, 0.236319240000000, 0.183582430000000 ] mass: 79.904000 - symbol: Br # 72 coordinates: [ 0.190107290000000, 0.053888010000000, 0.799898840000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.080036045353530, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.080036045353530, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.080036045353530 ] # c*unit_cell: lattice: - [ 12.494370450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.494370450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.494370450000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.238995450000000, 0.261004550000000, 0.738995450000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.761004550000000, 0.761004550000000, 0.761004550000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.261004550000000, 0.738995450000000, 0.238995450000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.738995450000000, 0.238995450000000, 0.261004550000000 ] mass: 118.710000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.175251180000000, 0.897880000000000, 0.579465470000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.752355580000000, 0.933943920000000, 0.002987420000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.042570880000000, 0.042570880000000, 0.042570880000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.747644420000000, 0.066056080000000, 0.502987420000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.247644420000000, 0.433943920000000, 0.497012580000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.102120000000000, 0.079465470000000, 0.324748820000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.252355580000000, 0.566056080000000, 0.997012580000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.497012580000000, 0.247644420000000, 0.433943920000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.433943920000000, 0.497012580000000, 0.247644420000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.542570880000000, 0.457429120000000, 0.957429120000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.933943920000000, 0.002987420000000, 0.752355580000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.066056080000000, 0.502987420000000, 0.747644420000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.920534530000000, 0.824748820000000, 0.397880000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.824748820000000, 0.397880000000000, 0.920534530000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.502987420000000, 0.747644420000000, 0.066056080000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.897880000000000, 0.579465470000000, 0.175251180000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.675251180000000, 0.602120000000000, 0.420534530000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.566056080000000, 0.997012580000000, 0.252355580000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.324748820000000, 0.102120000000000, 0.079465470000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.602120000000000, 0.420534530000000, 0.675251180000000 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.579465470000000, 0.175251180000000, 0.897880000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.957429120000000, 0.542570880000000, 0.457429120000000 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.997012580000000, 0.252355580000000, 0.566056080000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.079465470000000, 0.324748820000000, 0.102120000000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 29 coordinates: [ 0.457429120000000, 0.957429120000000, 0.542570880000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.002987420000000, 0.752355580000000, 0.933943920000000 ] mass: 200.590000 reduced_to: 30 - symbol: Hg # 31 coordinates: [ 0.397880000000000, 0.920534530000000, 0.824748820000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.420534530000000, 0.675251180000000, 0.602120000000000 ] mass: 200.590000 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.652800600000000, 0.347199400000000, 0.847199400000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.847199400000000, 0.652800600000000, 0.347199400000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.432423530000000, 0.567576470000000, 0.067576470000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.067576470000000, 0.432423530000000, 0.567576470000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.530897120000000, 0.530897120000000, 0.530897120000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.152800600000000, 0.152800600000000, 0.152800600000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.932423530000000, 0.932423530000000, 0.932423530000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.969102880000000, 0.469102880000000, 0.030897120000000 ] mass: 30.973762 reduced_to: 40 - symbol: P # 41 coordinates: [ 0.030897120000000, 0.969102880000000, 0.469102880000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.430096640000000, 0.430096640000000, 0.430096640000000 ] mass: 30.973762 reduced_to: 42 - symbol: P # 43 coordinates: [ 0.569903360000000, 0.930096640000000, 0.069903360000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 44 coordinates: [ 0.347199400000000, 0.847199400000000, 0.652800600000000 ] mass: 30.973762 reduced_to: 44 - symbol: P # 45 coordinates: [ 0.567576470000000, 0.067576470000000, 0.432423530000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.469102880000000, 0.030897120000000, 0.969102880000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 47 coordinates: [ 0.930096640000000, 0.069903360000000, 0.569903360000000 ] mass: 30.973762 reduced_to: 47 - symbol: P # 48 coordinates: [ 0.069903360000000, 0.569903360000000, 0.930096640000000 ] mass: 30.973762 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.309892710000000, 0.946111990000000, 0.299898840000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.816417570000000, 0.988356330000000, 0.263680760000000 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.700101160000000, 0.809892710000000, 0.553888010000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.763680760000000, 0.683582430000000, 0.011643670000000 ] mass: 79.904000 reduced_to: 52 - symbol: Br # 53 coordinates: [ 0.446111990000000, 0.200101160000000, 0.690107290000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.736319240000000, 0.316417570000000, 0.511643670000000 ] mass: 79.904000 reduced_to: 54 - symbol: Br # 55 coordinates: [ 0.809892710000000, 0.553888010000000, 0.700101160000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.511643670000000, 0.736319240000000, 0.316417570000000 ] mass: 79.904000 reduced_to: 56 - symbol: Br # 57 coordinates: [ 0.200101160000000, 0.690107290000000, 0.446111990000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.236319240000000, 0.183582430000000, 0.488356330000000 ] mass: 79.904000 reduced_to: 58 - symbol: Br # 59 coordinates: [ 0.011643670000000, 0.763680760000000, 0.683582430000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.799898840000000, 0.190107290000000, 0.053888010000000 ] mass: 79.904000 reduced_to: 60 - symbol: Br # 61 coordinates: [ 0.053888010000000, 0.799898840000000, 0.190107290000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.988356330000000, 0.263680760000000, 0.816417570000000 ] mass: 79.904000 reduced_to: 62 - symbol: Br # 63 coordinates: [ 0.553888010000000, 0.700101160000000, 0.809892710000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 64 coordinates: [ 0.183582430000000, 0.488356330000000, 0.236319240000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 65 coordinates: [ 0.299898840000000, 0.309892710000000, 0.946111990000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.946111990000000, 0.299898840000000, 0.309892710000000 ] mass: 79.904000 reduced_to: 66 - symbol: Br # 67 coordinates: [ 0.690107290000000, 0.446111990000000, 0.200101160000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.316417570000000, 0.511643670000000, 0.736319240000000 ] mass: 79.904000 reduced_to: 68 - symbol: Br # 69 coordinates: [ 0.263680760000000, 0.816417570000000, 0.988356330000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.683582430000000, 0.011643670000000, 0.763680760000000 ] mass: 79.904000 reduced_to: 70 - symbol: Br # 71 coordinates: [ 0.488356330000000, 0.236319240000000, 0.183582430000000 ] mass: 79.904000 reduced_to: 71 - symbol: Br # 72 coordinates: [ 0.190107290000000, 0.053888010000000, 0.799898840000000 ] mass: 79.904000 reduced_to: 72supercell: lattice: - [ 12.494370450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.494370450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.494370450000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.238995450000000, 0.261004550000000, 0.738995450000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.761004550000000, 0.761004550000000, 0.761004550000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.261004550000000, 0.738995450000000, 0.238995450000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.738995450000000, 0.238995450000000, 0.261004550000000 ] mass: 118.710000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.175251180000000, 0.897880000000000, 0.579465470000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.752355580000000, 0.933943920000000, 0.002987420000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.042570880000000, 0.042570880000000, 0.042570880000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.747644420000000, 0.066056080000000, 0.502987420000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.247644420000000, 0.433943920000000, 0.497012580000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.102120000000000, 0.079465470000000, 0.324748820000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.252355580000000, 0.566056080000000, 0.997012580000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.497012580000000, 0.247644420000000, 0.433943920000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.433943920000000, 0.497012580000000, 0.247644420000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.542570880000000, 0.457429120000000, 0.957429120000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.933943920000000, 0.002987420000000, 0.752355580000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.066056080000000, 0.502987420000000, 0.747644420000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.920534530000000, 0.824748820000000, 0.397880000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.824748820000000, 0.397880000000000, 0.920534530000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.502987420000000, 0.747644420000000, 0.066056080000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.897880000000000, 0.579465470000000, 0.175251180000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.675251180000000, 0.602120000000000, 0.420534530000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.566056080000000, 0.997012580000000, 0.252355580000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.324748820000000, 0.102120000000000, 0.079465470000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.602120000000000, 0.420534530000000, 0.675251180000000 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.579465470000000, 0.175251180000000, 0.897880000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.957429120000000, 0.542570880000000, 0.457429120000000 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.997012580000000, 0.252355580000000, 0.566056080000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.079465470000000, 0.324748820000000, 0.102120000000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 29 coordinates: [ 0.457429120000000, 0.957429120000000, 0.542570880000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.002987420000000, 0.752355580000000, 0.933943920000000 ] mass: 200.590000 reduced_to: 30 - symbol: Hg # 31 coordinates: [ 0.397880000000000, 0.920534530000000, 0.824748820000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.420534530000000, 0.675251180000000, 0.602120000000000 ] mass: 200.590000 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.652800600000000, 0.347199400000000, 0.847199400000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.847199400000000, 0.652800600000000, 0.347199400000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.432423530000000, 0.567576470000000, 0.067576470000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.067576470000000, 0.432423530000000, 0.567576470000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.530897120000000, 0.530897120000000, 0.530897120000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.152800600000000, 0.152800600000000, 0.152800600000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.932423530000000, 0.932423530000000, 0.932423530000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.969102880000000, 0.469102880000000, 0.030897120000000 ] mass: 30.973762 reduced_to: 40 - symbol: P # 41 coordinates: [ 0.030897120000000, 0.969102880000000, 0.469102880000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.430096640000000, 0.430096640000000, 0.430096640000000 ] mass: 30.973762 reduced_to: 42 - symbol: P # 43 coordinates: [ 0.569903360000000, 0.930096640000000, 0.069903360000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 44 coordinates: [ 0.347199400000000, 0.847199400000000, 0.652800600000000 ] mass: 30.973762 reduced_to: 44 - symbol: P # 45 coordinates: [ 0.567576470000000, 0.067576470000000, 0.432423530000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.469102880000000, 0.030897120000000, 0.969102880000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 47 coordinates: [ 0.930096640000000, 0.069903360000000, 0.569903360000000 ] mass: 30.973762 reduced_to: 47 - symbol: P # 48 coordinates: [ 0.069903360000000, 0.569903360000000, 0.930096640000000 ] mass: 30.973762 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.309892710000000, 0.946111990000000, 0.299898840000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.816417570000000, 0.988356330000000, 0.263680760000000 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.700101160000000, 0.809892710000000, 0.553888010000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.763680760000000, 0.683582430000000, 0.011643670000000 ] mass: 79.904000 reduced_to: 52 - symbol: Br # 53 coordinates: [ 0.446111990000000, 0.200101160000000, 0.690107290000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.736319240000000, 0.316417570000000, 0.511643670000000 ] mass: 79.904000 reduced_to: 54 - symbol: Br # 55 coordinates: [ 0.809892710000000, 0.553888010000000, 0.700101160000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.511643670000000, 0.736319240000000, 0.316417570000000 ] mass: 79.904000 reduced_to: 56 - symbol: Br # 57 coordinates: [ 0.200101160000000, 0.690107290000000, 0.446111990000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.236319240000000, 0.183582430000000, 0.488356330000000 ] mass: 79.904000 reduced_to: 58 - symbol: Br # 59 coordinates: [ 0.011643670000000, 0.763680760000000, 0.683582430000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.799898840000000, 0.190107290000000, 0.053888010000000 ] mass: 79.904000 reduced_to: 60 - symbol: Br # 61 coordinates: [ 0.053888010000000, 0.799898840000000, 0.190107290000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.988356330000000, 0.263680760000000, 0.816417570000000 ] mass: 79.904000 reduced_to: 62 - symbol: Br # 63 coordinates: [ 0.553888010000000, 0.700101160000000, 0.809892710000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 64 coordinates: [ 0.183582430000000, 0.488356330000000, 0.236319240000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 65 coordinates: [ 0.299898840000000, 0.309892710000000, 0.946111990000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.946111990000000, 0.299898840000000, 0.309892710000000 ] mass: 79.904000 reduced_to: 66 - symbol: Br # 67 coordinates: [ 0.690107290000000, 0.446111990000000, 0.200101160000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.316417570000000, 0.511643670000000, 0.736319240000000 ] mass: 79.904000 reduced_to: 68 - symbol: Br # 69 coordinates: [ 0.263680760000000, 0.816417570000000, 0.988356330000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.683582430000000, 0.011643670000000, 0.763680760000000 ] mass: 79.904000 reduced_to: 70 - symbol: Br # 71 coordinates: [ 0.488356330000000, 0.236319240000000, 0.183582430000000 ] mass: 79.904000 reduced_to: 71 - symbol: Br # 72 coordinates: [ 0.190107290000000, 0.053888010000000, 0.799898840000000 ] mass: 79.904000 reduced_to: 72displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0417244100000000, 0.0054253000000000, -0.0051251300000000 ] - [ 0.0002554500000000, -0.0006587300000000, -0.0003187600000000 ] - [ -0.0006424600000000, 0.0003215500000000, 0.0002973900000000 ] - [ 0.0008866700000000, 0.0002991100000000, -0.0006589200000000 ] - [ -0.0010301400000000, 0.0007859000000000, 0.0004431400000000 ] - [ 0.0007138200000000, 0.0000538800000000, -0.0000824900000000 ] - [ 0.0005290800000000, 0.0007622000000000, -0.0005947300000000 ] - [ 0.0008344700000000, -0.0004078600000000, -0.0002527800000000 ] - [ -0.0018769900000000, -0.0001900200000000, 0.0000626500000000 ] - [ 0.0000551700000000, -0.0003166900000000, 0.0007945600000000 ] - [ -0.0005165700000000, 0.0009072300000000, 0.0007093400000000 ] - [ 0.0005034100000000, 0.0001993000000000, -0.0035824800000000 ] - [ 0.0002015700000000, 0.0001736000000000, -0.0003773500000000 ] - [ 0.0003720000000000, -0.0002674500000000, -0.0002576900000000 ] - [ 0.0013837100000000, 0.0014430800000000, 0.0004844200000000 ] - [ -0.0004323400000000, -0.0040842000000000, -0.0001073900000000 ] - [ 0.0005374100000000, 0.0003773600000000, 0.0001633600000000 ] - [ 0.0041923000000000, -0.0027723500000000, -0.0019236700000000 ] - [ -0.0004347900000000, -0.0001770900000000, -0.0002365800000000 ] - [ 0.0004695900000000, -0.0003319600000000, -0.0005203500000000 ] - [ 0.0000554400000000, 0.0000505900000000, 0.0001980800000000 ] - [ -0.0003809500000000, 0.0002359100000000, -0.0001924000000000 ] - [ 0.0000177600000000, -0.0007893400000000, 0.0001864900000000 ] - [ 0.0025402800000000, 0.0028701900000000, -0.0005436500000000 ] - [ 0.0028428400000000, -0.0009740100000000, 0.0039332100000000 ] - [ 0.0002571400000000, 0.0000907700000000, -0.0000315200000000 ] - [ 0.0025082100000000, 0.0005455600000000, 0.0042116600000000 ] - [ -0.0015032800000000, 0.0001690200000000, -0.0001536100000000 ] - [ -0.0004169900000000, -0.0024144400000000, -0.0008564500000000 ] - [ -0.0001509700000000, 0.0001519900000000, 0.0002949000000000 ] - [ -0.0020426200000000, 0.0002104500000000, 0.0009972700000000 ] - [ 0.0008008400000000, 0.0001785500000000, -0.0004992100000000 ] - [ -0.0009816500000000, 0.0003866800000000, 0.0001248700000000 ] - [ -0.0002070700000000, -0.0000324500000000, 0.0000872200000000 ] - [ -0.0005420700000000, 0.0007374600000000, 0.0008463300000000 ] - [ 0.0008647100000000, -0.0010616300000000, 0.0010048200000000 ] - [ -0.0003778600000000, -0.0004799000000000, -0.0005729600000000 ] - [ 0.0000379200000000, -0.0000043200000000, -0.0002522900000000 ] - [ -0.0007981900000000, -0.0008126500000000, -0.0008885700000000 ] - [ -0.0001948100000000, 0.0007504400000000, -0.0000386300000000 ] - [ -0.0005780400000000, 0.0002331600000000, 0.0000986500000000 ] - [ -0.0006245400000000, -0.0005443300000000, -0.0000659500000000 ] - [ 0.0008943500000000, -0.0002657200000000, 0.0005230100000000 ] - [ 0.0001545700000000, -0.0000623000000000, 0.0000546900000000 ] - [ 0.0008596700000000, 0.0010935700000000, 0.0000024500000000 ] - [ -0.0000447500000000, -0.0007489000000000, 0.0004603000000000 ] - [ -0.0005105600000000, 0.0010499200000000, 0.0005522500000000 ] - [ 0.0004840600000000, 0.0006456300000000, -0.0009549200000000 ] - [ 0.0002065700000000, -0.0000583600000000, 0.0001692900000000 ] - [ -0.0005042000000000, 0.0003578000000000, 0.0002336700000000 ] - [ -0.0004799700000000, 0.0000825700000000, 0.0000243200000000 ] - [ -0.0000522300000000, 0.0001683800000000, -0.0003407900000000 ] - [ 0.0249528300000000, -0.0088848900000000, -0.0036912900000000 ] - [ -0.0012456700000000, 0.0000307300000000, 0.0000458000000000 ] - [ -0.0009143000000000, 0.0000845800000000, -0.0001063000000000 ] - [ -0.0002216700000000, -0.0003248300000000, 0.0000573100000000 ] - [ 0.0000301100000000, 0.0000504400000000, -0.0001321300000000 ] - [ 0.0009859800000000, -0.0003090300000000, -0.0013083100000000 ] - [ -0.0003371400000000, 0.0003836500000000, -0.0000473400000000 ] - [ -0.0004781900000000, 0.0001868000000000, 0.0002517600000000 ] - [ 0.0003120600000000, 0.0001831200000000, 0.0001401100000000 ] - [ -0.0015561700000000, 0.0023624500000000, -0.0010847500000000 ] - [ -0.0001393600000000, -0.0004364300000000, 0.0000503000000000 ] - [ 0.0004113900000000, 0.0002721300000000, -0.0003705400000000 ] - [ 0.0069047500000000, 0.0010782200000000, 0.0088744500000000 ] - [ -0.0004141500000000, 0.0001020100000000, -0.0006040000000000 ] - [ -0.0001763300000000, -0.0001297600000000, -0.0002260000000000 ] - [ 0.0021527400000000, 0.0003095900000000, 0.0001801200000000 ] - [ 0.0008492000000000, -0.0003503100000000, 0.0003169300000000 ] - [ -0.0011334700000000, 0.0004602600000000, 0.0000657000000000 ] - [ 0.0003331800000000, -0.0003071400000000, 0.0004944800000000 ] - [ 0.0032736700000000, 0.0019359700000000, -0.0004353900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0411058100000000, -0.0056308900000000, 0.0059208200000000 ] - [ -0.0008425200000000, 0.0000815100000000, -0.0002600900000000 ] - [ 0.0000619100000000, 0.0002629000000000, 0.0002828500000000 ] - [ -0.0003095800000000, 0.0002844400000000, 0.0000813500000000 ] - [ 0.0000014400000000, -0.0006416900000000, -0.0010386000000000 ] - [ -0.0003955200000000, 0.0002637600000000, -0.0003786000000000 ] - [ 0.0002671400000000, 0.0000213100000000, 0.0013787200000000 ] - [ -0.0011570400000000, 0.0000887400000000, -0.0002075900000000 ] - [ 0.0015661600000000, 0.0004879800000000, 0.0004199400000000 ] - [ -0.0001745800000000, -0.0002799900000000, 0.0002447800000000 ] - [ 0.0008415400000000, -0.0012401500000000, -0.0002542600000000 ] - [ -0.0000462900000000, -0.0005190500000000, 0.0038921300000000 ] - [ 0.0001180200000000, 0.0002852200000000, 0.0000562900000000 ] - [ 0.0004067100000000, -0.0005162700000000, -0.0005229000000000 ] - [ -0.0010540000000000, -0.0019236400000000, -0.0001666600000000 ] - [ 0.0001271900000000, 0.0036633900000000, -0.0002141100000000 ] - [ 0.0000687500000000, 0.0006553400000000, -0.0000290000000000 ] - [ -0.0031888900000000, 0.0029332500000000, 0.0025532800000000 ] - [ -0.0000270100000000, -0.0001421700000000, -0.0000839200000000 ] - [ -0.0003422800000000, -0.0002723800000000, -0.0005085100000000 ] - [ -0.0010883400000000, -0.0001846900000000, 0.0004079900000000 ] - [ 0.0000595100000000, 0.0002250700000000, 0.0005088200000000 ] - [ 0.0010089900000000, 0.0006735800000000, -0.0008054500000000 ] - [ -0.0026679400000000, -0.0022575100000000, -0.0004920400000000 ] - [ -0.0034419500000000, -0.0000639000000000, -0.0037930100000000 ] - [ -0.0010487000000000, 0.0006968600000000, -0.0007552100000000 ] - [ -0.0020645100000000, -0.0002365600000000, -0.0045978900000000 ] - [ 0.0009119100000000, 0.0008616200000000, 0.0000230700000000 ] - [ -0.0003699600000000, 0.0016248700000000, 0.0016449200000000 ] - [ -0.0003088000000000, 0.0001702000000000, 0.0000222100000000 ] - [ 0.0021617000000000, 0.0004001600000000, 0.0000330000000000 ] - [ -0.0002031900000000, -0.0012175100000000, 0.0003794700000000 ] - [ 0.0008083400000000, -0.0002213400000000, 0.0000389400000000 ] - [ 0.0003814000000000, -0.0001388600000000, 0.0000824300000000 ] - [ -0.0009966500000000, 0.0008034600000000, 0.0006918500000000 ] - [ 0.0006735400000000, -0.0004644900000000, 0.0005258900000000 ] - [ -0.0003252600000000, -0.0002220200000000, -0.0001342800000000 ] - [ -0.0002131000000000, -0.0001727600000000, 0.0000793200000000 ] - [ -0.0007450600000000, -0.0007249500000000, -0.0006483600000000 ] - [ 0.0009058800000000, -0.0000487200000000, -0.0006694300000000 ] - [ -0.0001238700000000, 0.0004704200000000, 0.0006060300000000 ] - [ -0.0004934100000000, -0.0005706800000000, -0.0010473600000000 ] - [ 0.0002238100000000, -0.0008492100000000, 0.0005912900000000 ] - [ 0.0000194200000000, 0.0002360400000000, -0.0002305600000000 ] - [ 0.0006808600000000, 0.0004470900000000, -0.0015385500000000 ] - [ 0.0007454800000000, 0.0000431800000000, 0.0002469800000000 ] - [ -0.0006072800000000, 0.0000587100000000, 0.0005637200000000 ] - [ 0.0006322300000000, 0.0004688400000000, -0.0001585400000000 ] - [ -0.0002832300000000, -0.0000500400000000, 0.0002611700000000 ] - [ 0.0004539000000000, 0.0001294900000000, 0.0003316300000000 ] - [ 0.0000502000000000, -0.0001589600000000, 0.0000812400000000 ] - [ 0.0006200500000000, -0.0001231500000000, -0.0001444700000000 ] - [ -0.0237554600000000, 0.0080229300000000, 0.0034628500000000 ] - [ 0.0006869400000000, -0.0000795200000000, -0.0005309300000000 ] - [ 0.0008378400000000, 0.0000138900000000, -0.0003246900000000 ] - [ -0.0002628000000000, -0.0002414700000000, -0.0001050300000000 ] - [ -0.0004625000000000, 0.0000245000000000, 0.0000265000000000 ] - [ -0.0015651600000000, 0.0003555800000000, 0.0017779300000000 ] - [ -0.0001509600000000, 0.0001769500000000, 0.0000973000000000 ] - [ 0.0009098400000000, -0.0001094500000000, -0.0001536900000000 ] - [ -0.0002076700000000, 0.0002466100000000, -0.0000647700000000 ] - [ 0.0019456000000000, -0.0018223800000000, 0.0010992700000000 ] - [ 0.0002497500000000, 0.0000059700000000, -0.0001265200000000 ] - [ -0.0003665600000000, 0.0002135300000000, -0.0001966300000000 ] - [ -0.0064982500000000, -0.0011362400000000, -0.0088936000000000 ] - [ 0.0003102400000000, 0.0003299200000000, 0.0005337200000000 ] - [ 0.0002543000000000, 0.0000234800000000, -0.0002059700000000 ] - [ -0.0021833600000000, -0.0007487400000000, -0.0007533600000000 ] - [ -0.0002819300000000, 0.0002998200000000, 0.0001704900000000 ] - [ 0.0011872000000000, -0.0009489600000000, 0.0005009200000000 ] - [ 0.0001601400000000, -0.0002598200000000, -0.0004385600000000 ] - [ -0.0031901500000000, -0.0018324300000000, 0.0008540300000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002239400000000, -0.0002648300000000, 0.0006373300000000 ] - [ 0.0033813700000000, -0.0000166000000000, -0.0009861400000000 ] - [ -0.0007886200000000, -0.0001914900000000, -0.0001663300000000 ] - [ 0.0008621900000000, 0.0002846900000000, -0.0004289800000000 ] - [ -0.1153092100000000, 0.0328767000000000, -0.0492120600000000 ] - [ 0.0006850900000000, 0.0001762900000000, -0.0001661200000000 ] - [ 0.0001578200000000, 0.0003613300000000, 0.0004738700000000 ] - [ 0.0006330000000000, -0.0004972700000000, 0.0000337300000000 ] - [ -0.0005285700000000, 0.0001096900000000, 0.0002823600000000 ] - [ -0.0030419800000000, -0.0010337300000000, 0.0009871300000000 ] - [ -0.0001747500000000, -0.0003870300000000, 0.0002638600000000 ] - [ 0.0001935100000000, 0.0000005200000000, 0.0003470500000000 ] - [ 0.0001873200000000, 0.0002579300000000, -0.0002641600000000 ] - [ 0.0004150600000000, -0.0004743600000000, -0.0003305800000000 ] - [ 0.0013451600000000, -0.0017819900000000, -0.0011248600000000 ] - [ -0.0005439200000000, 0.0009121300000000, -0.0004335500000000 ] - [ 0.0019794800000000, 0.0009953400000000, 0.0016686400000000 ] - [ 0.0007677900000000, 0.0001257600000000, 0.0002449200000000 ] - [ -0.0001851100000000, -0.0002621500000000, -0.0000254100000000 ] - [ 0.0000457500000000, -0.0003884900000000, -0.0004623200000000 ] - [ -0.0000412600000000, 0.0000937800000000, 0.0001783400000000 ] - [ 0.0000259700000000, 0.0001141200000000, -0.0000774500000000 ] - [ -0.0003095200000000, 0.0002974400000000, -0.0005597400000000 ] - [ 0.0003725000000000, 0.0004304400000000, -0.0002897500000000 ] - [ -0.0000141900000000, -0.0004635900000000, -0.0002203200000000 ] - [ -0.0004858500000000, 0.0006070400000000, -0.0001450000000000 ] - [ -0.0001224900000000, -0.0002168700000000, -0.0001789000000000 ] - [ -0.0003702700000000, 0.0002870200000000, -0.0002927400000000 ] - [ 0.0051433300000000, 0.0014325100000000, -0.0010214600000000 ] - [ -0.0002649600000000, 0.0002238100000000, -0.0017399700000000 ] - [ -0.0007556100000000, 0.0020588700000000, 0.0035777000000000 ] - [ 0.0005614400000000, -0.0035749500000000, -0.0008976800000000 ] - [ -0.0001896400000000, 0.0000376400000000, 0.0001394800000000 ] - [ 0.0000562300000000, -0.0001020700000000, 0.0000267700000000 ] - [ -0.0007022200000000, 0.0008451900000000, 0.0007453100000000 ] - [ 0.0008852000000000, -0.0008323400000000, 0.0008568700000000 ] - [ -0.0000877700000000, -0.0002402300000000, -0.0003478700000000 ] - [ 0.0005623500000000, 0.0000544200000000, -0.0001896600000000 ] - [ -0.0008821900000000, -0.0006342700000000, -0.0005632000000000 ] - [ 0.0005712700000000, 0.0002862800000000, -0.0001641800000000 ] - [ 0.0409981900000000, -0.0185396900000000, 0.0287334000000000 ] - [ -0.0007931100000000, -0.0002473900000000, -0.0006350200000000 ] - [ 0.0007061900000000, -0.0008100300000000, 0.0003731300000000 ] - [ 0.0622307400000000, -0.0175787400000000, 0.0250694300000000 ] - [ 0.0003317800000000, 0.0007257700000000, -0.0007263800000000 ] - [ 0.0006337700000000, -0.0005531700000000, 0.0001960300000000 ] - [ 0.0023418100000000, -0.0005697900000000, 0.0006632600000000 ] - [ 0.0004894500000000, 0.0005641200000000, -0.0004708100000000 ] - [ 0.0002262000000000, 0.0000107200000000, 0.0007231600000000 ] - [ -0.0010135700000000, 0.0004450200000000, -0.0000058600000000 ] - [ -0.0008215300000000, 0.0000813300000000, -0.0002168600000000 ] - [ -0.0000357800000000, -0.0000224400000000, -0.0002443200000000 ] - [ 0.0001149600000000, -0.0005927800000000, -0.0001206100000000 ] - [ -0.0007377900000000, 0.0000756400000000, -0.0002039500000000 ] - [ -0.0008458400000000, -0.0005084700000000, -0.0001792000000000 ] - [ -0.0003484700000000, -0.0001588400000000, 0.0001688000000000 ] - [ -0.0001998500000000, -0.0006095100000000, -0.0007060600000000 ] - [ 0.0004341500000000, -0.0003394900000000, 0.0005885300000000 ] - [ 0.0028161400000000, 0.0051245100000000, -0.0022639800000000 ] - [ 0.0000311500000000, 0.0001713400000000, 0.0001858200000000 ] - [ 0.0005570500000000, 0.0000140100000000, 0.0001617300000000 ] - [ 0.0004168600000000, 0.0003207100000000, 0.0000434300000000 ] - [ -0.0027062400000000, 0.0000645500000000, -0.0005986200000000 ] - [ 0.0002129300000000, 0.0004710800000000, -0.0001081500000000 ] - [ 0.0004218500000000, 0.0000986300000000, -0.0002688000000000 ] - [ -0.0004111500000000, 0.0002898400000000, -0.0002120000000000 ] - [ -0.0001338500000000, -0.0001848000000000, -0.0002089300000000 ] - [ 0.0004364000000000, 0.0003649600000000, -0.0005581100000000 ] - [ 0.0007788700000000, 0.0002959900000000, -0.0003196000000000 ] - [ -0.0007114100000000, -0.0000738400000000, 0.0002592200000000 ] - [ 0.0001435200000000, -0.0005022500000000, -0.0000397200000000 ] - [ 0.0006268000000000, 0.0006663500000000, 0.0007460600000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008090900000000, -0.0003154800000000, -0.0000555900000000 ] - [ -0.0039980300000000, -0.0005657500000000, 0.0004105400000000 ] - [ 0.0002047600000000, 0.0007723000000000, 0.0007429200000000 ] - [ -0.0002805100000000, 0.0002960300000000, -0.0001502100000000 ] - [ 0.1130986100000000, -0.0325612700000000, 0.0484143500000000 ] - [ -0.0003696000000000, 0.0001435900000000, -0.0002932800000000 ] - [ 0.0006305900000000, 0.0004268800000000, 0.0003146100000000 ] - [ -0.0009536300000000, 0.0001843600000000, -0.0004874000000000 ] - [ 0.0002117500000000, 0.0002102500000000, 0.0001784200000000 ] - [ 0.0028826600000000, 0.0004290700000000, 0.0000415000000000 ] - [ 0.0004955400000000, 0.0000672300000000, 0.0001966100000000 ] - [ 0.0002677100000000, -0.0003195800000000, -0.0000300800000000 ] - [ 0.0001326100000000, 0.0002013800000000, -0.0000543200000000 ] - [ 0.0003711300000000, -0.0003117500000000, -0.0004563300000000 ] - [ -0.0010469600000000, 0.0013474600000000, 0.0014595100000000 ] - [ 0.0002275200000000, -0.0013842100000000, 0.0001185400000000 ] - [ -0.0013980700000000, 0.0000497100000000, -0.0015634900000000 ] - [ 0.0002607500000000, 0.0000062300000000, 0.0003630000000000 ] - [ -0.0002750200000000, -0.0000561500000000, -0.0002967100000000 ] - [ 0.0000863400000000, -0.0002191800000000, -0.0005671200000000 ] - [ -0.0009906500000000, -0.0002297300000000, 0.0004287600000000 ] - [ -0.0003415100000000, 0.0003474400000000, 0.0003964100000000 ] - [ 0.0013407900000000, -0.0004280800000000, -0.0000488300000000 ] - [ -0.0005079600000000, 0.0001748800000000, -0.0007435300000000 ] - [ -0.0005937100000000, -0.0005683700000000, 0.0003560300000000 ] - [ -0.0003030100000000, 0.0001758200000000, -0.0006465000000000 ] - [ 0.0005792400000000, 0.0005346200000000, -0.0001404000000000 ] - [ -0.0002357000000000, 0.0007409200000000, 0.0001586600000000 ] - [ -0.0058167500000000, -0.0022074100000000, 0.0018110800000000 ] - [ -0.0001977100000000, 0.0000948600000000, 0.0020789900000000 ] - [ 0.0009286100000000, -0.0014609600000000, -0.0025572100000000 ] - [ 0.0000840400000000, 0.0025603800000000, 0.0007761500000000 ] - [ 0.0000170700000000, 0.0001352900000000, 0.0000326600000000 ] - [ 0.0001159200000000, -0.0000748100000000, 0.0001459200000000 ] - [ -0.0008378500000000, 0.0006936100000000, 0.0007943200000000 ] - [ 0.0006535400000000, -0.0007065200000000, 0.0006814600000000 ] - [ -0.0006198900000000, -0.0004741900000000, -0.0003628900000000 ] - [ -0.0007294000000000, -0.0002259300000000, 0.0000115000000000 ] - [ -0.0006557700000000, -0.0009085300000000, -0.0009759200000000 ] - [ 0.0001317500000000, 0.0004200000000000, -0.0005422300000000 ] - [ -0.0426110800000000, 0.0199638500000000, -0.0290954900000000 ] - [ -0.0003173700000000, -0.0008698200000000, -0.0004793900000000 ] - [ 0.0004077200000000, -0.0003021200000000, 0.0007408500000000 ] - [ -0.0598838800000000, 0.0169413500000000, -0.0240897700000000 ] - [ 0.0012005400000000, 0.0008172200000000, -0.0008213600000000 ] - [ 0.0000703300000000, -0.0001466200000000, 0.0005190200000000 ] - [ -0.0035058600000000, 0.0017080200000000, 0.0004148000000000 ] - [ 0.0006254600000000, 0.0005506500000000, -0.0006453000000000 ] - [ -0.0003066300000000, -0.0001183100000000, -0.0002908800000000 ] - [ 0.0009560000000000, 0.0000438500000000, 0.0005640600000000 ] - [ 0.0003968600000000, -0.0001598100000000, 0.0003267600000000 ] - [ 0.0006028000000000, 0.0000707300000000, -0.0002423400000000 ] - [ -0.0002237000000000, 0.0001613300000000, 0.0001965800000000 ] - [ 0.0001727100000000, -0.0001208600000000, -0.0002824700000000 ] - [ 0.0007771400000000, 0.0006203800000000, -0.0002520700000000 ] - [ -0.0001388700000000, -0.0004067500000000, -0.0002168500000000 ] - [ -0.0002482200000000, 0.0007202100000000, 0.0006157300000000 ] - [ -0.0010006700000000, 0.0003805100000000, -0.0000994600000000 ] - [ -0.0034046700000000, -0.0047397000000000, 0.0024466700000000 ] - [ 0.0004001600000000, -0.0000950500000000, -0.0000810900000000 ] - [ -0.0004500700000000, 0.0004155200000000, -0.0000874100000000 ] - [ 0.0000685700000000, 0.0002452200000000, -0.0000917100000000 ] - [ 0.0028334000000000, -0.0004989200000000, 0.0005299000000000 ] - [ -0.0001653100000000, 0.0000164400000000, -0.0004565700000000 ] - [ 0.0000078600000000, -0.0001746800000000, 0.0001588800000000 ] - [ 0.0003039900000000, 0.0001436700000000, 0.0001355600000000 ] - [ 0.0002095700000000, 0.0000795800000000, -0.0002231000000000 ] - [ -0.0004872400000000, -0.0008514300000000, -0.0000065400000000 ] - [ -0.0002158200000000, -0.0003451700000000, 0.0008058600000000 ] - [ 0.0007647500000000, -0.0004141200000000, 0.0003078700000000 ] - [ 0.0003424700000000, -0.0000614900000000, 0.0000878900000000 ] - [ -0.0005592000000000, -0.0005680800000000, -0.0003285500000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010104400000000, 0.0023232300000000, 0.0003838000000000 ] - [ 0.0025522100000000, -0.0001776800000000, -0.0007313800000000 ] - [ -0.0010179800000000, -0.0017976200000000, 0.0041300800000000 ] - [ 0.0001736100000000, 0.0006940800000000, -0.0003850100000000 ] - [ 0.0323252700000000, -0.0301567300000000, 0.0167314500000000 ] - [ 0.0001485300000000, 0.0001893700000000, -0.0005231400000000 ] - [ -0.0000764200000000, 0.0001573900000000, 0.0007770500000000 ] - [ -0.0004133200000000, -0.0001295900000000, -0.0002150700000000 ] - [ -0.0004052100000000, 0.0022960700000000, -0.0000121300000000 ] - [ -0.0003816700000000, 0.0004057300000000, -0.0011092800000000 ] - [ -0.0000106000000000, -0.0000022800000000, 0.0004159100000000 ] - [ 0.0008228200000000, 0.0000687900000000, 0.0000253000000000 ] - [ -0.0001058200000000, 0.0003899200000000, -0.0001988100000000 ] - [ 0.0004054800000000, -0.0002496900000000, -0.0003834200000000 ] - [ -0.0005695000000000, -0.0017927300000000, 0.0003505000000000 ] - [ -0.0003687800000000, 0.0008429500000000, -0.0003798600000000 ] - [ 0.0012249700000000, -0.0024408100000000, 0.0003513600000000 ] - [ 0.0004544100000000, 0.0003676700000000, 0.0002810600000000 ] - [ -0.0003419200000000, -0.0002189200000000, -0.0001142900000000 ] - [ 0.0002270200000000, -0.0001190300000000, -0.0008033300000000 ] - [ -0.0006773100000000, 0.0003753200000000, 0.0003370300000000 ] - [ -0.0005129500000000, 0.0001813000000000, 0.0001021600000000 ] - [ 0.0008791400000000, -0.0002810700000000, 0.0000020400000000 ] - [ 0.0002171000000000, 0.0005956800000000, -0.0002911300000000 ] - [ -0.0002281300000000, -0.0005376400000000, 0.0002295700000000 ] - [ 0.0004165200000000, 0.0009844800000000, -0.0001082800000000 ] - [ -0.0001763800000000, 0.0008083200000000, -0.0001250300000000 ] - [ -0.0002606400000000, 0.0009517600000000, 0.0002143300000000 ] - [ 0.0015256300000000, -0.0013353900000000, 0.0014096000000000 ] - [ -0.0000068300000000, 0.0000332200000000, -0.0016254400000000 ] - [ 0.0018401500000000, -0.0004149800000000, -0.0003335700000000 ] - [ -0.0021620700000000, -0.0013482200000000, -0.0018175100000000 ] - [ -0.0001242600000000, -0.0000540800000000, 0.0000304000000000 ] - [ -0.0000213800000000, -0.0000771700000000, 0.0002175000000000 ] - [ -0.0006981400000000, 0.0007391800000000, 0.0007422700000000 ] - [ 0.0007654500000000, -0.0011888700000000, 0.0007438000000000 ] - [ -0.0001949400000000, -0.0001968900000000, -0.0001146900000000 ] - [ -0.0000043900000000, 0.0000431700000000, -0.0002392100000000 ] - [ -0.0007248600000000, -0.0005776100000000, -0.0005575600000000 ] - [ 0.0004536700000000, 0.0001381500000000, -0.0003240200000000 ] - [ -0.0165827300000000, 0.0140585000000000, -0.0107304300000000 ] - [ -0.0008349200000000, -0.0006390700000000, -0.0006423700000000 ] - [ 0.0004433200000000, -0.0005402500000000, 0.0006516100000000 ] - [ -0.0190509300000000, 0.0104745600000000, -0.0051757900000000 ] - [ 0.0008051400000000, 0.0009996000000000, -0.0009564200000000 ] - [ 0.0003124100000000, -0.0001196000000000, 0.0006711700000000 ] - [ -0.0026805000000000, 0.0027785600000000, 0.0004728000000000 ] - [ 0.0005617300000000, 0.0006144500000000, -0.0004698800000000 ] - [ 0.0000832200000000, 0.0008685100000000, 0.0004840100000000 ] - [ 0.0016202500000000, -0.0005368600000000, 0.0016435600000000 ] - [ -0.0001427700000000, 0.0000898100000000, -0.0004628000000000 ] - [ 0.0002507700000000, 0.0000082500000000, -0.0000558100000000 ] - [ -0.0004372100000000, -0.0002612200000000, 0.0000068200000000 ] - [ -0.0003193100000000, -0.0000649000000000, -0.0002826000000000 ] - [ -0.0005140400000000, -0.0004130400000000, -0.0002228600000000 ] - [ 0.0000422800000000, -0.0002801600000000, -0.0000244400000000 ] - [ 0.0008343700000000, 0.0040120500000000, 0.0004895000000000 ] - [ -0.0002830000000000, -0.0014050900000000, 0.0004967800000000 ] - [ 0.0012426200000000, 0.0036502200000000, -0.0003759900000000 ] - [ 0.0001922900000000, -0.0000444000000000, 0.0002256900000000 ] - [ -0.0005595900000000, 0.0006145600000000, 0.0002098300000000 ] - [ 0.0004335300000000, -0.0000396200000000, -0.0000221600000000 ] - [ -0.0017109000000000, -0.0005691300000000, -0.0003234600000000 ] - [ -0.0000584400000000, -0.0004351600000000, -0.0009504200000000 ] - [ -0.0000410200000000, -0.0005158700000000, -0.0005539200000000 ] - [ -0.0000634100000000, 0.0000551800000000, 0.0000142300000000 ] - [ 0.0001877800000000, -0.0001487400000000, -0.0000457600000000 ] - [ 0.0000460500000000, -0.0006308400000000, -0.0003243200000000 ] - [ 0.0003583900000000, 0.0003351200000000, -0.0003713600000000 ] - [ 0.0002786700000000, 0.0000897900000000, 0.0001784300000000 ] - [ 0.0002521000000000, -0.0001876900000000, 0.0001260000000000 ] - [ -0.0006250600000000, -0.0013062800000000, -0.0007626900000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004172200000000, -0.0028824400000000, 0.0002071000000000 ] - [ -0.0031531500000000, -0.0004054000000000, 0.0001477400000000 ] - [ 0.0004453400000000, 0.0024085500000000, -0.0035961900000000 ] - [ 0.0004086800000000, -0.0001156000000000, -0.0001925000000000 ] - [ -0.0330880500000000, 0.0303013900000000, -0.0170375500000000 ] - [ 0.0001681800000000, 0.0001307500000000, 0.0000640500000000 ] - [ 0.0008599900000000, 0.0006290500000000, 0.0000156500000000 ] - [ 0.0000973400000000, -0.0001801900000000, -0.0002318300000000 ] - [ 0.0000904100000000, -0.0019773100000000, 0.0004762300000000 ] - [ 0.0001907200000000, -0.0010233200000000, 0.0021231900000000 ] - [ 0.0003304600000000, -0.0003176100000000, 0.0000428600000000 ] - [ -0.0003541000000000, -0.0003918500000000, 0.0002904900000000 ] - [ 0.0004287200000000, 0.0000681700000000, -0.0001205500000000 ] - [ 0.0003825900000000, -0.0005372700000000, -0.0004036200000000 ] - [ 0.0008809700000000, 0.0013354100000000, -0.0000393300000000 ] - [ 0.0000483600000000, -0.0013060400000000, 0.0000638600000000 ] - [ -0.0006294100000000, 0.0034848200000000, -0.0002211900000000 ] - [ 0.0005744700000000, -0.0002357000000000, 0.0003264700000000 ] - [ -0.0001159900000000, -0.0000978800000000, -0.0002084000000000 ] - [ -0.0000964400000000, -0.0004893700000000, -0.0002274200000000 ] - [ -0.0003541600000000, -0.0005106200000000, 0.0002707600000000 ] - [ 0.0001959800000000, 0.0002821700000000, 0.0002204200000000 ] - [ 0.0001540000000000, 0.0001486400000000, -0.0006079500000000 ] - [ -0.0003477400000000, 0.0000099900000000, -0.0007427700000000 ] - [ -0.0003778100000000, -0.0004968800000000, -0.0000937900000000 ] - [ -0.0012116900000000, -0.0002040900000000, -0.0006812300000000 ] - [ 0.0006238000000000, -0.0004959900000000, -0.0001951700000000 ] - [ -0.0003483200000000, 0.0000722900000000, -0.0003505200000000 ] - [ -0.0023101000000000, 0.0005246500000000, -0.0006054800000000 ] - [ -0.0004550500000000, 0.0002865200000000, 0.0019533300000000 ] - [ -0.0016760100000000, 0.0009999100000000, 0.0013406900000000 ] - [ 0.0028206400000000, 0.0003360300000000, 0.0016986000000000 ] - [ -0.0000488300000000, 0.0002263000000000, 0.0001418200000000 ] - [ 0.0001943500000000, -0.0001015300000000, -0.0000460900000000 ] - [ -0.0008424200000000, 0.0007996400000000, 0.0007980300000000 ] - [ 0.0007751600000000, -0.0003506000000000, 0.0007957900000000 ] - [ -0.0005113100000000, -0.0005195800000000, -0.0005936100000000 ] - [ -0.0001568400000000, -0.0002112700000000, 0.0000620500000000 ] - [ -0.0008127500000000, -0.0009655300000000, -0.0009808700000000 ] - [ 0.0002512100000000, 0.0005668600000000, -0.0003806900000000 ] - [ 0.0156848500000000, -0.0133132700000000, 0.0112654000000000 ] - [ -0.0002753900000000, -0.0004777200000000, -0.0004732400000000 ] - [ 0.0006711300000000, -0.0005728700000000, 0.0004629300000000 ] - [ 0.0192592500000000, -0.0100892200000000, 0.0050127100000000 ] - [ 0.0007290900000000, 0.0005419900000000, -0.0005916300000000 ] - [ 0.0003895600000000, -0.0005817500000000, 0.0000401600000000 ] - [ 0.0015256400000000, -0.0016717800000000, 0.0005923900000000 ] - [ 0.0005529700000000, 0.0005004400000000, -0.0006460700000000 ] - [ -0.0001622200000000, -0.0009856500000000, -0.0000568300000000 ] - [ -0.0016760500000000, 0.0010215200000000, -0.0010838000000000 ] - [ -0.0002809800000000, -0.0001703500000000, 0.0005721100000000 ] - [ 0.0003162900000000, 0.0000393300000000, -0.0004297000000000 ] - [ 0.0003257400000000, -0.0001683400000000, 0.0000706100000000 ] - [ -0.0002476900000000, 0.0000233700000000, -0.0002039700000000 ] - [ 0.0004393900000000, 0.0005169900000000, -0.0002079800000000 ] - [ -0.0005313400000000, -0.0002884500000000, -0.0000254700000000 ] - [ -0.0012712800000000, -0.0040936600000000, -0.0006855800000000 ] - [ -0.0002776500000000, 0.0014402800000000, -0.0000001200000000 ] - [ -0.0018178900000000, -0.0031319700000000, 0.0004606400000000 ] - [ 0.0002398400000000, 0.0001203300000000, -0.0001226600000000 ] - [ 0.0006710000000000, -0.0001878500000000, -0.0001307000000000 ] - [ 0.0000556700000000, 0.0006064300000000, -0.0000258800000000 ] - [ 0.0018327900000000, 0.0001319100000000, 0.0002523300000000 ] - [ 0.0001076000000000, 0.0009276000000000, 0.0003940700000000 ] - [ 0.0004692200000000, 0.0004383300000000, 0.0004382200000000 ] - [ -0.0000409400000000, 0.0003805300000000, -0.0000910100000000 ] - [ -0.0001126800000000, 0.0000461800000000, -0.0003863400000000 ] - [ -0.0000997300000000, 0.0001422600000000, -0.0002421300000000 ] - [ 0.0002032500000000, -0.0003893900000000, 0.0008705200000000 ] - [ -0.0002270300000000, -0.0005781700000000, 0.0003919400000000 ] - [ 0.0002330500000000, -0.0003745900000000, -0.0000772100000000 ] - [ 0.0007005600000000, 0.0014024900000000, 0.0011739200000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010392500000000, 0.0022906900000000, -0.0009258300000000 ] - [ -0.0025383900000000, -0.0002712500000000, 0.0002110000000000 ] - [ -0.0007862300000000, 0.0003809500000000, 0.0034179300000000 ] - [ 0.0003966800000000, 0.0002591900000000, -0.0000562200000000 ] - [ -0.0491094400000000, 0.0167807500000000, -0.0469439100000000 ] - [ -0.0000546400000000, 0.0002071500000000, -0.0001357200000000 ] - [ 0.0003211100000000, 0.0003748700000000, 0.0010353300000000 ] - [ 0.0004675300000000, 0.0007726200000000, 0.0009037400000000 ] - [ -0.0003499600000000, 0.0010980500000000, -0.0001662400000000 ] - [ 0.0008262000000000, -0.0015674900000000, 0.0021973300000000 ] - [ 0.0002208400000000, -0.0000587100000000, 0.0005411800000000 ] - [ 0.0000977000000000, -0.0002055300000000, 0.0001856600000000 ] - [ 0.0000113800000000, 0.0003104700000000, -0.0000740200000000 ] - [ 0.0004174200000000, -0.0003682800000000, -0.0002716600000000 ] - [ -0.0018527200000000, 0.0012362300000000, -0.0000313600000000 ] - [ -0.0000457600000000, -0.0011268900000000, -0.0001145700000000 ] - [ 0.0015681200000000, 0.0012605200000000, 0.0007797200000000 ] - [ 0.0004556600000000, 0.0000889900000000, 0.0005054100000000 ] - [ -0.0002871500000000, -0.0001276300000000, 0.0000455900000000 ] - [ 0.0001398400000000, -0.0003204100000000, -0.0002252400000000 ] - [ -0.0003899000000000, -0.0000344000000000, -0.0000236300000000 ] - [ -0.0006739900000000, 0.0000767300000000, 0.0003468400000000 ] - [ 0.0007719000000000, -0.0003683200000000, 0.0003475500000000 ] - [ -0.0001103600000000, 0.0000917200000000, -0.0005847600000000 ] - [ -0.0003192200000000, -0.0006011300000000, 0.0002523200000000 ] - [ 0.0000127500000000, 0.0005168400000000, -0.0008318900000000 ] - [ -0.0001802100000000, -0.0002554900000000, -0.0001086400000000 ] - [ -0.0000925700000000, 0.0006412500000000, 0.0002249100000000 ] - [ -0.0021026600000000, 0.0009520100000000, -0.0014670500000000 ] - [ -0.0003388600000000, 0.0000808500000000, 0.0017931300000000 ] - [ 0.0025887100000000, -0.0012450800000000, 0.0007492600000000 ] - [ -0.0012287100000000, -0.0022659200000000, -0.0007673800000000 ] - [ -0.0000415400000000, 0.0001088800000000, -0.0000079200000000 ] - [ -0.0000357900000000, -0.0003168000000000, 0.0000890400000000 ] - [ -0.0007855500000000, 0.0007272000000000, 0.0007093300000000 ] - [ 0.0008196200000000, -0.0008937400000000, 0.0007419700000000 ] - [ -0.0001998700000000, 0.0000200900000000, -0.0003265700000000 ] - [ -0.0002409800000000, -0.0000237300000000, -0.0002307800000000 ] - [ -0.0006151000000000, -0.0009771200000000, -0.0008086600000000 ] - [ 0.0001988100000000, 0.0004191900000000, -0.0004999100000000 ] - [ 0.0275114800000000, -0.0121727200000000, 0.0283925600000000 ] - [ -0.0007655600000000, -0.0004911800000000, -0.0005587400000000 ] - [ 0.0005822100000000, -0.0004187000000000, 0.0005595500000000 ] - [ 0.0271466200000000, -0.0048389600000000, 0.0163569000000000 ] - [ 0.0006942100000000, 0.0002353500000000, -0.0007125800000000 ] - [ 0.0003363600000000, -0.0000963400000000, 0.0005435200000000 ] - [ -0.0036965000000000, 0.0006464300000000, -0.0031118600000000 ] - [ 0.0005206500000000, 0.0005238000000000, -0.0006150000000000 ] - [ 0.0003359000000000, 0.0000181200000000, -0.0004185400000000 ] - [ -0.0000677600000000, 0.0004212500000000, 0.0000729000000000 ] - [ -0.0004803600000000, -0.0001677400000000, 0.0004995300000000 ] - [ 0.0002904400000000, 0.0001571900000000, -0.0005342200000000 ] - [ -0.0003279800000000, -0.0002995900000000, 0.0002123000000000 ] - [ -0.0007191800000000, 0.0006565700000000, -0.0002361700000000 ] - [ 0.0005593900000000, 0.0006572500000000, -0.0002320200000000 ] - [ 0.0000358300000000, -0.0003727300000000, 0.0000470000000000 ] - [ 0.0004171800000000, 0.0014620900000000, -0.0000677900000000 ] - [ -0.0002278700000000, 0.0002730700000000, 0.0007536300000000 ] - [ -0.0009156800000000, -0.0011017500000000, 0.0003292500000000 ] - [ 0.0002480600000000, 0.0000093500000000, -0.0001047300000000 ] - [ -0.0003505200000000, 0.0001997100000000, -0.0004420800000000 ] - [ 0.0005234300000000, 0.0001481400000000, 0.0001838600000000 ] - [ 0.0011123500000000, -0.0001574100000000, -0.0003819600000000 ] - [ -0.0000997500000000, -0.0003786300000000, -0.0009274200000000 ] - [ 0.0001158200000000, -0.0002901800000000, -0.0003851100000000 ] - [ -0.0001493200000000, 0.0002833600000000, -0.0001080200000000 ] - [ -0.0000130400000000, -0.0000866300000000, -0.0003227700000000 ] - [ -0.0001069900000000, -0.0004334100000000, -0.0001245000000000 ] - [ 0.0001025900000000, 0.0001779100000000, -0.0004939500000000 ] - [ 0.0000689900000000, -0.0005713500000000, 0.0005276000000000 ] - [ 0.0002133400000000, -0.0002164500000000, 0.0000848500000000 ] - [ -0.0008682700000000, -0.0014431500000000, 0.0007387100000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004421500000000, -0.0028375200000000, 0.0014921300000000 ] - [ 0.0019380200000000, -0.0003082400000000, -0.0007915200000000 ] - [ 0.0002050400000000, 0.0001918100000000, -0.0028642100000000 ] - [ 0.0001872800000000, 0.0003191900000000, -0.0005225100000000 ] - [ 0.0484991800000000, -0.0169870100000000, 0.0468775400000000 ] - [ 0.0003719300000000, 0.0001138900000000, -0.0003216800000000 ] - [ 0.0004620800000000, 0.0004125900000000, -0.0002418400000000 ] - [ -0.0007851400000000, -0.0010898700000000, -0.0013625500000000 ] - [ 0.0000341000000000, -0.0007863100000000, 0.0006271800000000 ] - [ -0.0010277900000000, 0.0009786000000000, -0.0011793800000000 ] - [ 0.0000985400000000, -0.0002617700000000, -0.0000821200000000 ] - [ 0.0003634400000000, -0.0001157700000000, 0.0001313300000000 ] - [ 0.0003109600000000, 0.0001482300000000, -0.0002440700000000 ] - [ 0.0003702400000000, -0.0004171500000000, -0.0005155000000000 ] - [ 0.0021481100000000, -0.0016826900000000, 0.0003447500000000 ] - [ -0.0002733600000000, 0.0006631800000000, -0.0002027200000000 ] - [ -0.0009775800000000, -0.0002021000000000, -0.0006493500000000 ] - [ 0.0005737300000000, 0.0000433100000000, 0.0001026500000000 ] - [ -0.0001703200000000, -0.0001901600000000, -0.0003687500000000 ] - [ -0.0000101000000000, -0.0002874200000000, -0.0008039600000000 ] - [ -0.0006401400000000, -0.0001005200000000, 0.0006302700000000 ] - [ 0.0003656900000000, 0.0003866400000000, -0.0000262900000000 ] - [ 0.0002610200000000, 0.0002420700000000, -0.0009558400000000 ] - [ -0.0000222600000000, 0.0005141500000000, -0.0004493900000000 ] - [ -0.0002861500000000, -0.0004319300000000, -0.0001181000000000 ] - [ -0.0008055800000000, 0.0002658800000000, 0.0000417400000000 ] - [ 0.0006359200000000, 0.0005683800000000, -0.0002131700000000 ] - [ -0.0005150300000000, 0.0003856900000000, -0.0003601100000000 ] - [ 0.0013166100000000, -0.0017490700000000, 0.0022739800000000 ] - [ -0.0001243500000000, 0.0002366100000000, -0.0014652100000000 ] - [ -0.0023944700000000, 0.0018364200000000, 0.0002725800000000 ] - [ 0.0018529700000000, 0.0012542600000000, 0.0006480600000000 ] - [ -0.0001305500000000, 0.0000637000000000, 0.0001793400000000 ] - [ 0.0002096500000000, 0.0001424000000000, 0.0000819700000000 ] - [ -0.0007550000000000, 0.0008121300000000, 0.0008306800000000 ] - [ 0.0007216900000000, -0.0006426900000000, 0.0007980900000000 ] - [ -0.0005064900000000, -0.0007272200000000, -0.0003806100000000 ] - [ 0.0000800400000000, -0.0001452200000000, 0.0000539800000000 ] - [ -0.0009215300000000, -0.0005656600000000, -0.0007297200000000 ] - [ 0.0005052000000000, 0.0002859900000000, -0.0002042000000000 ] - [ -0.0289378100000000, 0.0132584900000000, -0.0280606900000000 ] - [ -0.0003469800000000, -0.0006255800000000, -0.0005571400000000 ] - [ 0.0005316700000000, -0.0006949800000000, 0.0005552300000000 ] - [ -0.0266530700000000, 0.0049307500000000, -0.0166745700000000 ] - [ 0.0008397700000000, 0.0013070200000000, -0.0008343500000000 ] - [ 0.0003677900000000, -0.0006027100000000, 0.0001700400000000 ] - [ 0.0025995800000000, 0.0004592700000000, 0.0042200100000000 ] - [ 0.0005949500000000, 0.0005915600000000, -0.0005016100000000 ] - [ -0.0004136600000000, -0.0001252100000000, 0.0008547800000000 ] - [ -0.0000016100000000, 0.0000697500000000, 0.0004788800000000 ] - [ 0.0000544700000000, 0.0000892600000000, -0.0003922300000000 ] - [ 0.0002775200000000, -0.0001076000000000, 0.0000485400000000 ] - [ 0.0002177200000000, -0.0001297400000000, -0.0001338100000000 ] - [ 0.0001531000000000, -0.0007023600000000, -0.0002488800000000 ] - [ -0.0006283600000000, -0.0005494700000000, -0.0001999800000000 ] - [ -0.0005248700000000, -0.0001936100000000, -0.0000976800000000 ] - [ -0.0008352200000000, -0.0014150900000000, -0.0000411700000000 ] - [ -0.0003333400000000, -0.0002159900000000, -0.0002650900000000 ] - [ 0.0004082900000000, 0.0016665200000000, -0.0002924600000000 ] - [ 0.0001839200000000, 0.0000675500000000, 0.0002061200000000 ] - [ 0.0004613900000000, 0.0002296300000000, 0.0005204900000000 ] - [ -0.0000338200000000, 0.0004177800000000, -0.0002329900000000 ] - [ -0.0009965100000000, -0.0002782900000000, 0.0003129700000000 ] - [ 0.0001507500000000, 0.0008712900000000, 0.0003661700000000 ] - [ 0.0003136100000000, 0.0002098300000000, 0.0002746800000000 ] - [ 0.0000451400000000, 0.0001517100000000, 0.0000305400000000 ] - [ 0.0000874200000000, -0.0000157200000000, -0.0001103200000000 ] - [ 0.0000527200000000, -0.0000608900000000, -0.0004401400000000 ] - [ 0.0004598100000000, -0.0002268200000000, 0.0009805600000000 ] - [ -0.0000155500000000, 0.0000855500000000, 0.0000403900000000 ] - [ 0.0002705400000000, -0.0003484400000000, -0.0000370200000000 ] - [ 0.0009272100000000, 0.0015497500000000, -0.0002727600000000 ]- atom: 6 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008451100000000, 0.0000561200000000, 0.0003096500000000 ] - [ -0.0020102000000000, -0.0002431100000000, -0.0006861500000000 ] - [ 0.0007062200000000, 0.0005094800000000, 0.0002803300000000 ] - [ -0.0003899300000000, 0.0006205700000000, 0.0000711200000000 ] - [ 0.0000122600000000, 0.0000563800000000, -0.0005158300000000 ] - [ -0.1414665400000000, -0.0003183400000000, 0.0484237600000000 ] - [ 0.0034645100000000, 0.0018150800000000, 0.0013171500000000 ] - [ -0.0013929200000000, -0.0000650800000000, 0.0007942600000000 ] - [ 0.0000422700000000, 0.0001908000000000, 0.0002205000000000 ] - [ 0.0001655700000000, -0.0002574300000000, 0.0006740300000000 ] - [ 0.0006306300000000, -0.0001128300000000, 0.0003857100000000 ] - [ 0.0003587900000000, -0.0003093200000000, 0.0002699600000000 ] - [ 0.0001277900000000, 0.0001696000000000, -0.0003703500000000 ] - [ 0.0001853400000000, -0.0004072800000000, -0.0003216500000000 ] - [ -0.0014494800000000, 0.0011123900000000, -0.0024228000000000 ] - [ -0.0001999000000000, -0.0002339300000000, -0.0003085900000000 ] - [ 0.0003504500000000, 0.0002367800000000, 0.0002901400000000 ] - [ 0.0001457900000000, 0.0003151100000000, 0.0001099200000000 ] - [ 0.0007530200000000, 0.0025399200000000, -0.0002496000000000 ] - [ -0.0000578100000000, -0.0003827100000000, -0.0004495300000000 ] - [ -0.0008509300000000, 0.0001041300000000, 0.0002417500000000 ] - [ -0.0017057800000000, -0.0007272200000000, -0.0025348300000000 ] - [ 0.0013063300000000, -0.0003211600000000, -0.0009388000000000 ] - [ -0.0001268100000000, 0.0003349000000000, -0.0004123800000000 ] - [ -0.0004972400000000, -0.0018000900000000, 0.0002618800000000 ] - [ -0.0004109000000000, 0.0003780500000000, -0.0004163300000000 ] - [ 0.0003411000000000, 0.0003697000000000, -0.0000284500000000 ] - [ -0.0001157500000000, 0.0007510600000000, -0.0000063400000000 ] - [ -0.0001455900000000, -0.0002203000000000, 0.0004455200000000 ] - [ 0.0011423500000000, -0.0024159100000000, 0.0002079900000000 ] - [ 0.0007155700000000, 0.0007164500000000, 0.0008927700000000 ] - [ 0.0003884800000000, -0.0004104900000000, -0.0001061300000000 ] - [ 0.0000660300000000, 0.0000527700000000, 0.0001368700000000 ] - [ 0.0000927900000000, -0.0001165000000000, 0.0000653000000000 ] - [ -0.0006875000000000, 0.0005799400000000, 0.0007869800000000 ] - [ 0.0007451500000000, -0.0007886800000000, 0.0007589000000000 ] - [ -0.0003879500000000, -0.0004232500000000, -0.0002514700000000 ] - [ -0.0005655500000000, -0.0001956100000000, -0.0000665700000000 ] - [ 0.0717791900000000, -0.0012350600000000, -0.0259262000000000 ] - [ 0.0001561900000000, 0.0005382600000000, -0.0005015700000000 ] - [ -0.0002085800000000, 0.0001997100000000, 0.0004747200000000 ] - [ -0.0005296100000000, -0.0005675600000000, -0.0005970600000000 ] - [ 0.0660929200000000, 0.0004274800000000, -0.0205038400000000 ] - [ -0.0000221500000000, -0.0000089400000000, -0.0000806200000000 ] - [ 0.0013186500000000, 0.0008066000000000, -0.0006469700000000 ] - [ 0.0028183000000000, -0.0015657900000000, 0.0013438900000000 ] - [ -0.0001330900000000, 0.0002890400000000, 0.0006166300000000 ] - [ 0.0007025900000000, 0.0004211500000000, -0.0004763800000000 ] - [ -0.0007323800000000, -0.0001475500000000, 0.0004002700000000 ] - [ 0.0004842100000000, -0.0002348600000000, -0.0008745200000000 ] - [ 0.0000066900000000, -0.0002195400000000, 0.0002066000000000 ] - [ 0.0005674800000000, -0.0002735900000000, 0.0001910900000000 ] - [ -0.0004999200000000, -0.0000009800000000, -0.0000031900000000 ] - [ -0.0000073800000000, -0.0000141200000000, -0.0003890100000000 ] - [ 0.0001365500000000, 0.0001290700000000, -0.0002523800000000 ] - [ -0.0003507800000000, -0.0008285800000000, 0.0004719900000000 ] - [ -0.0004247300000000, -0.0000040500000000, 0.0000079300000000 ] - [ -0.0005126800000000, -0.0000695500000000, 0.0001045800000000 ] - [ -0.0003612400000000, 0.0009822200000000, 0.0008598600000000 ] - [ 0.0004835500000000, 0.0007811200000000, -0.0000054100000000 ] - [ -0.0006157000000000, 0.0004858700000000, -0.0003576900000000 ] - [ 0.0001828000000000, -0.0000560200000000, 0.0000020300000000 ] - [ 0.0006484700000000, -0.0002434100000000, -0.0004458100000000 ] - [ -0.0002412900000000, 0.0000798900000000, -0.0003084500000000 ] - [ -0.0000947700000000, 0.0000598900000000, -0.0001935200000000 ] - [ 0.0000774600000000, 0.0002287800000000, 0.0000314200000000 ] - [ 0.0002473000000000, -0.0001987900000000, -0.0002028000000000 ] - [ -0.0002320100000000, -0.0003260300000000, -0.0002521600000000 ] - [ -0.0008522000000000, -0.0001918700000000, 0.0000886900000000 ] - [ 0.0007646800000000, -0.0001858900000000, -0.0001682900000000 ] - [ 0.0001526600000000, 0.0001821600000000, 0.0001752100000000 ] - [ -0.0009259400000000, -0.0003990600000000, 0.0003522600000000 ]- atom: 6 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002620900000000, -0.0006447600000000, 0.0002747100000000 ] - [ 0.0014348100000000, -0.0003494000000000, 0.0000960900000000 ] - [ -0.0012829100000000, 0.0000758500000000, 0.0002984200000000 ] - [ 0.0009697000000000, -0.0000305200000000, -0.0006470900000000 ] - [ -0.0010421200000000, 0.0000763700000000, -0.0000892800000000 ] - [ 0.1417075400000000, 0.0007042900000000, -0.0487514600000000 ] - [ -0.0026074000000000, -0.0010274800000000, -0.0005544200000000 ] - [ 0.0010753200000000, -0.0002518600000000, -0.0012569700000000 ] - [ -0.0003604600000000, 0.0001291300000000, 0.0002400600000000 ] - [ -0.0002954600000000, -0.0003470300000000, 0.0003538500000000 ] - [ -0.0003107600000000, -0.0002068600000000, 0.0000747100000000 ] - [ 0.0001032900000000, -0.0000081500000000, 0.0000500100000000 ] - [ 0.0001923800000000, 0.0002905300000000, 0.0000498500000000 ] - [ 0.0005974000000000, -0.0003811800000000, -0.0004629900000000 ] - [ 0.0018032900000000, -0.0015725000000000, 0.0027350500000000 ] - [ -0.0001178100000000, -0.0002264900000000, -0.0000078300000000 ] - [ 0.0002617200000000, 0.0007897100000000, -0.0001533500000000 ] - [ 0.0008865100000000, -0.0001801000000000, 0.0004939900000000 ] - [ -0.0012589300000000, -0.0028542500000000, -0.0000516200000000 ] - [ 0.0001953300000000, -0.0002268500000000, -0.0005784100000000 ] - [ -0.0001803300000000, -0.0002369400000000, 0.0003641300000000 ] - [ 0.0013593500000000, 0.0011855600000000, 0.0028597500000000 ] - [ -0.0002799500000000, 0.0001894700000000, 0.0003139600000000 ] - [ -0.0000062400000000, 0.0002725000000000, -0.0006181900000000 ] - [ -0.0001216800000000, 0.0007845200000000, -0.0001278700000000 ] - [ -0.0003733500000000, 0.0004080300000000, -0.0003698000000000 ] - [ 0.0001207700000000, -0.0000502600000000, -0.0002920200000000 ] - [ -0.0004893200000000, 0.0002774700000000, -0.0001247700000000 ] - [ -0.0006425600000000, -0.0005665000000000, 0.0003409600000000 ] - [ -0.0015482400000000, 0.0027418100000000, 0.0000919900000000 ] - [ -0.0005887700000000, -0.0001072600000000, 0.0001412900000000 ] - [ 0.0002179100000000, -0.0006199400000000, -0.0000280200000000 ] - [ -0.0002349800000000, 0.0001216700000000, 0.0000341200000000 ] - [ 0.0000793000000000, -0.0000555000000000, 0.0001070300000000 ] - [ -0.0008478200000000, 0.0009519700000000, 0.0007505400000000 ] - [ 0.0007946000000000, -0.0007504800000000, 0.0007799800000000 ] - [ -0.0003160600000000, -0.0002826900000000, -0.0004532800000000 ] - [ 0.0003884400000000, 0.0000297200000000, -0.0000919400000000 ] - [ -0.0707071200000000, -0.0003466800000000, 0.0231524400000000 ] - [ 0.0005514400000000, 0.0001657400000000, -0.0002052900000000 ] - [ -0.0004971700000000, 0.0005062500000000, 0.0002304900000000 ] - [ -0.0005847200000000, -0.0005475000000000, -0.0005175600000000 ] - [ -0.0675275500000000, -0.0016058400000000, 0.0227084100000000 ] - [ 0.0001961700000000, 0.0001810300000000, -0.0000924300000000 ] - [ 0.0002255100000000, 0.0007357600000000, -0.0008864000000000 ] - [ -0.0022008000000000, 0.0008646300000000, -0.0005986200000000 ] - [ -0.0009845900000000, 0.0008277600000000, 0.0004907000000000 ] - [ 0.0004090800000000, 0.0006865300000000, -0.0006365100000000 ] - [ 0.0006536400000000, 0.0000400400000000, 0.0000321600000000 ] - [ -0.0005333900000000, 0.0007125100000000, 0.0014171000000000 ] - [ -0.0004363600000000, 0.0001446300000000, -0.0000985300000000 ] - [ -0.0000136600000000, 0.0003668400000000, -0.0006766100000000 ] - [ 0.0003968700000000, -0.0004295700000000, 0.0000779200000000 ] - [ -0.0005567900000000, -0.0000344100000000, -0.0000975800000000 ] - [ -0.0002126400000000, -0.0000198700000000, -0.0001772000000000 ] - [ -0.0001321800000000, 0.0002613000000000, -0.0005172500000000 ] - [ -0.0000062500000000, 0.0000799100000000, -0.0001128800000000 ] - [ -0.0000515200000000, 0.0001178400000000, 0.0003818000000000 ] - [ -0.0001276000000000, -0.0004177600000000, -0.0008152100000000 ] - [ -0.0000649700000000, -0.0007176900000000, 0.0001079800000000 ] - [ 0.0007191100000000, -0.0000544000000000, 0.0004342400000000 ] - [ 0.0003019100000000, 0.0006213300000000, -0.0000497100000000 ] - [ -0.0005415400000000, -0.0001873500000000, 0.0003694300000000 ] - [ 0.0002896800000000, 0.0004064400000000, -0.0002563200000000 ] - [ 0.0005252300000000, -0.0001333200000000, 0.0000844600000000 ] - [ -0.0001867800000000, 0.0002020300000000, -0.0001081400000000 ] - [ -0.0001691700000000, 0.0000897800000000, -0.0002280200000000 ] - [ 0.0001853500000000, -0.0001584300000000, -0.0003139700000000 ] - [ 0.0014196500000000, 0.0001425400000000, 0.0003962400000000 ] - [ -0.0007050700000000, -0.0003159400000000, 0.0007676300000000 ] - [ 0.0003374500000000, -0.0007477000000000, -0.0001261500000000 ] - [ 0.0010083700000000, 0.0005119600000000, 0.0000721900000000 ]- atom: 6 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001876000000000, -0.0005187100000000, 0.0003682300000000 ] - [ 0.0000477300000000, -0.0005604000000000, 0.0040876300000000 ] - [ -0.0005382300000000, 0.0003365900000000, 0.0004263300000000 ] - [ -0.0007906300000000, 0.0015104500000000, 0.0034794200000000 ] - [ -0.0005000000000000, 0.0000967600000000, -0.0002559400000000 ] - [ -0.0003578200000000, -0.0204502400000000, -0.0000952300000000 ] - [ 0.0029556700000000, -0.0000127000000000, -0.0011754700000000 ] - [ -0.0000650600000000, -0.0001699600000000, -0.0004708200000000 ] - [ -0.0001900300000000, 0.0001361200000000, 0.0002461900000000 ] - [ 0.0000668800000000, -0.0002758900000000, 0.0003252800000000 ] - [ 0.0001128400000000, -0.0001975300000000, 0.0002642500000000 ] - [ 0.0001599200000000, -0.0002014800000000, 0.0002311500000000 ] - [ 0.0000980200000000, 0.0003557100000000, -0.0000281100000000 ] - [ 0.0008112100000000, 0.0002155900000000, -0.0003695400000000 ] - [ 0.0021528600000000, -0.0001867800000000, 0.0002271000000000 ] - [ -0.0002284000000000, -0.0000848800000000, -0.0002684900000000 ] - [ 0.0004196300000000, 0.0001340500000000, 0.0002746400000000 ] - [ 0.0005684200000000, 0.0022090400000000, -0.0006494100000000 ] - [ 0.0042416600000000, -0.0016783500000000, -0.0016146000000000 ] - [ -0.0017086100000000, 0.0013176700000000, -0.0024103500000000 ] - [ -0.0002905600000000, 0.0000931400000000, 0.0004048200000000 ] - [ -0.0016302100000000, -0.0000575800000000, 0.0002492500000000 ] - [ 0.0001733100000000, -0.0000424000000000, -0.0012425500000000 ] - [ -0.0000198800000000, 0.0005112400000000, -0.0006534500000000 ] - [ -0.0023204200000000, 0.0006792800000000, -0.0006662200000000 ] - [ -0.0005779600000000, 0.0006582300000000, -0.0002892900000000 ] - [ 0.0003155800000000, 0.0001246900000000, -0.0001004100000000 ] - [ 0.0002210700000000, 0.0006963300000000, -0.0004167400000000 ] - [ -0.0004520600000000, -0.0004624100000000, 0.0003232400000000 ] - [ -0.0049622200000000, -0.0014509800000000, 0.0021286500000000 ] - [ 0.0000292700000000, 0.0003612600000000, 0.0004988600000000 ] - [ 0.0004510700000000, -0.0004865700000000, 0.0001997600000000 ] - [ -0.0000091600000000, -0.0001112200000000, 0.0003049800000000 ] - [ 0.0002993300000000, -0.0003675800000000, 0.0000574800000000 ] - [ -0.0010385400000000, 0.0012309000000000, 0.0008360000000000 ] - [ 0.0008341100000000, -0.0008545600000000, 0.0007399300000000 ] - [ -0.0003686200000000, -0.0003475600000000, -0.0003603300000000 ] - [ -0.0003362700000000, 0.0000749600000000, 0.0007915700000000 ] - [ -0.0015811300000000, 0.0058159300000000, -0.0013907600000000 ] - [ 0.0004186600000000, 0.0001082500000000, 0.0003857500000000 ] - [ -0.0004441100000000, 0.0004539800000000, 0.0002280800000000 ] - [ -0.0005826600000000, -0.0005985100000000, -0.0005629700000000 ] - [ 0.0039766200000000, 0.0064873400000000, -0.0004031600000000 ] - [ 0.0000757600000000, 0.0000888800000000, -0.0001458000000000 ] - [ 0.0009811500000000, 0.0009244100000000, -0.0005356900000000 ] - [ -0.0030312400000000, 0.0004051700000000, 0.0019493600000000 ] - [ -0.0008031600000000, 0.0005235500000000, 0.0004513200000000 ] - [ 0.0007852100000000, 0.0007802100000000, -0.0008074700000000 ] - [ -0.0000261600000000, -0.0001286400000000, 0.0002304300000000 ] - [ 0.0000710500000000, 0.0011114600000000, 0.0005735400000000 ] - [ -0.0006369300000000, 0.0004122600000000, -0.0009662900000000 ] - [ 0.0015423200000000, 0.0025520300000000, -0.0012813600000000 ] - [ 0.0001677900000000, -0.0002059600000000, 0.0001843400000000 ] - [ -0.0002675200000000, -0.0001924700000000, -0.0007478200000000 ] - [ -0.0000015200000000, -0.0004688400000000, -0.0003370200000000 ] - [ -0.0004033900000000, -0.0002308600000000, -0.0003913000000000 ] - [ -0.0002122500000000, 0.0000417200000000, -0.0000676000000000 ] - [ -0.0002240600000000, 0.0000710000000000, 0.0003339000000000 ] - [ 0.0000615900000000, 0.0003465800000000, 0.0006614200000000 ] - [ 0.0007222500000000, -0.0007071100000000, -0.0018416900000000 ] - [ 0.0002772500000000, 0.0001760000000000, -0.0000317900000000 ] - [ 0.0001718000000000, 0.0002621100000000, -0.0000446900000000 ] - [ -0.0003288300000000, -0.0002417100000000, -0.0002365000000000 ] - [ 0.0001705600000000, 0.0002323900000000, -0.0002483800000000 ] - [ 0.0002400200000000, 0.0001809000000000, -0.0000793600000000 ] - [ -0.0005753400000000, 0.0000951500000000, -0.0003972200000000 ] - [ 0.0003082700000000, -0.0010053000000000, -0.0002481000000000 ] - [ -0.0000164500000000, -0.0002374000000000, -0.0002921300000000 ] - [ 0.0005770100000000, 0.0000557500000000, 0.0002948200000000 ] - [ -0.0001624800000000, 0.0005045100000000, 0.0005041000000000 ] - [ 0.0005285000000000, -0.0001571700000000, -0.0000171300000000 ] - [ 0.0004599200000000, 0.0003202000000000, -0.0001206400000000 ]- atom: 6 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003975800000000, -0.0000764400000000, 0.0002153000000000 ] - [ -0.0006302300000000, 0.0000011400000000, -0.0047214300000000 ] - [ -0.0000415100000000, 0.0002542600000000, 0.0001534000000000 ] - [ 0.0013569200000000, -0.0009259400000000, -0.0039953000000000 ] - [ -0.0005322100000000, 0.0000378800000000, -0.0003495400000000 ] - [ 0.0006737300000000, 0.0208725800000000, -0.0003452900000000 ] - [ -0.0021465100000000, 0.0007650400000000, 0.0019396200000000 ] - [ -0.0002520600000000, -0.0001492000000000, 0.0000108300000000 ] - [ -0.0001283100000000, 0.0001849300000000, 0.0002143700000000 ] - [ -0.0001984300000000, -0.0003314000000000, 0.0007021600000000 ] - [ 0.0002072700000000, -0.0001230900000000, 0.0001960300000000 ] - [ 0.0002999400000000, -0.0001199800000000, 0.0000910800000000 ] - [ 0.0002189900000000, 0.0001047500000000, -0.0002918200000000 ] - [ -0.0000366900000000, -0.0010061600000000, -0.0004154900000000 ] - [ -0.0018063100000000, -0.0002927800000000, 0.0001110900000000 ] - [ -0.0000886500000000, -0.0003743600000000, -0.0000493600000000 ] - [ 0.0001916500000000, 0.0009050900000000, -0.0001424400000000 ] - [ 0.0004675500000000, -0.0020645900000000, 0.0012354100000000 ] - [ -0.0047592700000000, 0.0013860800000000, 0.0013084400000000 ] - [ 0.0018705500000000, -0.0019420300000000, 0.0014090300000000 ] - [ -0.0007442700000000, -0.0002231300000000, 0.0002021800000000 ] - [ 0.0012926000000000, 0.0005001500000000, 0.0000517300000000 ] - [ 0.0008544900000000, -0.0000939700000000, 0.0006195500000000 ] - [ -0.0001142400000000, 0.0000963900000000, -0.0003815200000000 ] - [ 0.0016800000000000, -0.0017125300000000, 0.0007845800000000 ] - [ -0.0002036300000000, 0.0001264900000000, -0.0004967400000000 ] - [ 0.0001451200000000, 0.0001890600000000, -0.0002212500000000 ] - [ -0.0008187800000000, 0.0003283300000000, 0.0002920600000000 ] - [ -0.0003350100000000, -0.0003216100000000, 0.0004626400000000 ] - [ 0.0045668300000000, 0.0018013900000000, -0.0018308200000000 ] - [ 0.0000998100000000, 0.0002562200000000, 0.0005368700000000 ] - [ 0.0001519600000000, -0.0005409500000000, -0.0003349500000000 ] - [ -0.0001587700000000, 0.0002832900000000, -0.0001317300000000 ] - [ -0.0001319600000000, 0.0001999100000000, 0.0001142300000000 ] - [ -0.0004980500000000, 0.0002979700000000, 0.0007033700000000 ] - [ 0.0007041500000000, -0.0006832600000000, 0.0007997800000000 ] - [ -0.0003363500000000, -0.0003575900000000, -0.0003427300000000 ] - [ 0.0001593600000000, -0.0002378600000000, -0.0009536300000000 ] - [ -0.0001495100000000, -0.0073282200000000, -0.0000987300000000 ] - [ 0.0002867100000000, 0.0006001700000000, -0.0010930900000000 ] - [ -0.0002591800000000, 0.0002529000000000, 0.0004772900000000 ] - [ -0.0005324700000000, -0.0005170300000000, -0.0005517600000000 ] - [ -0.0026713900000000, -0.0075583900000000, 0.0014511700000000 ] - [ 0.0000983600000000, 0.0000819600000000, -0.0000258200000000 ] - [ 0.0005627200000000, 0.0006191900000000, -0.0010003600000000 ] - [ 0.0037091000000000, -0.0011277300000000, -0.0012253100000000 ] - [ -0.0003193000000000, 0.0005951300000000, 0.0006604200000000 ] - [ 0.0003267600000000, 0.0003254000000000, -0.0003095500000000 ] - [ -0.0000575300000000, 0.0000200800000000, 0.0002019200000000 ] - [ -0.0001189400000000, -0.0006209000000000, -0.0000020900000000 ] - [ 0.0002110200000000, -0.0004914400000000, 0.0010855900000000 ] - [ -0.0009902900000000, -0.0027275500000000, 0.0008203100000000 ] - [ -0.0002720000000000, -0.0002196800000000, -0.0001067900000000 ] - [ -0.0002973600000000, 0.0001460300000000, 0.0002530200000000 ] - [ -0.0000743500000000, 0.0005712500000000, -0.0000898100000000 ] - [ -0.0000778200000000, -0.0003418400000000, 0.0003481800000000 ] - [ -0.0002189600000000, 0.0000328700000000, -0.0000376000000000 ] - [ -0.0003409500000000, -0.0000194800000000, 0.0001530900000000 ] - [ -0.0005518200000000, 0.0002095500000000, -0.0006192300000000 ] - [ -0.0002718300000000, 0.0008260000000000, 0.0019220300000000 ] - [ -0.0001743700000000, 0.0002518600000000, 0.0001101000000000 ] - [ 0.0003059400000000, 0.0003091400000000, 0.0000030000000000 ] - [ 0.0004388700000000, -0.0001929700000000, 0.0001632300000000 ] - [ -0.0001254200000000, 0.0002526800000000, -0.0003191100000000 ] - [ 0.0001901000000000, -0.0002519800000000, -0.0000277100000000 ] - [ 0.0004607400000000, 0.0003378800000000, 0.0003142700000000 ] - [ -0.0002275100000000, 0.0009009500000000, -0.0001908800000000 ] - [ -0.0000314400000000, -0.0002458400000000, -0.0002738800000000 ] - [ -0.0000100900000000, -0.0001092600000000, 0.0001918600000000 ] - [ 0.0002135300000000, -0.0009908900000000, 0.0000564800000000 ] - [ -0.0000343300000000, -0.0004028000000000, 0.0000669700000000 ] - [ -0.0003742600000000, -0.0002011000000000, 0.0005430800000000 ]- atom: 6 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004342000000000, -0.0002852400000000, 0.0000854300000000 ] - [ -0.0004625500000000, 0.0035553100000000, 0.0019897000000000 ] - [ -0.0002625800000000, 0.0003451700000000, 0.0003627700000000 ] - [ -0.0001983500000000, 0.0019859000000000, -0.0000174800000000 ] - [ -0.0004513500000000, -0.0002227700000000, -0.0002116500000000 ] - [ 0.0487028100000000, 0.0002857900000000, -0.0369475600000000 ] - [ 0.0025023500000000, -0.0010056500000000, -0.0020574000000000 ] - [ -0.0011831200000000, 0.0000851300000000, 0.0026820300000000 ] - [ -0.0001669500000000, 0.0001454300000000, 0.0002293500000000 ] - [ 0.0005200100000000, -0.0001723500000000, 0.0004759700000000 ] - [ 0.0000013300000000, -0.0001277000000000, 0.0001572700000000 ] - [ 0.0002823600000000, -0.0001518700000000, 0.0003062700000000 ] - [ 0.0000753600000000, 0.0002750700000000, -0.0000485600000000 ] - [ 0.0005579000000000, -0.0003175800000000, -0.0006691300000000 ] - [ -0.0045589400000000, 0.0000397200000000, 0.0015008700000000 ] - [ -0.0002299200000000, -0.0002823700000000, -0.0000262500000000 ] - [ 0.0012110200000000, -0.0006433800000000, 0.0011552600000000 ] - [ 0.0005677900000000, 0.0003178500000000, -0.0000885900000000 ] - [ -0.0001647500000000, -0.0011007200000000, -0.0004363000000000 ] - [ 0.0002959300000000, -0.0004127100000000, -0.0005531400000000 ] - [ -0.0005505100000000, 0.0001136300000000, 0.0006174700000000 ] - [ -0.0047013100000000, 0.0001617700000000, 0.0011640800000000 ] - [ 0.0002532600000000, -0.0000796500000000, 0.0008203500000000 ] - [ 0.0000389800000000, 0.0003654400000000, -0.0004695000000000 ] - [ 0.0011397400000000, -0.0020702700000000, -0.0014798100000000 ] - [ -0.0003004000000000, 0.0004014800000000, -0.0001843900000000 ] - [ 0.0002756200000000, 0.0002184500000000, -0.0000359900000000 ] - [ -0.0001521200000000, 0.0003977000000000, -0.0001232400000000 ] - [ -0.0000361200000000, -0.0003829600000000, 0.0007297800000000 ] - [ 0.0000460200000000, 0.0015137500000000, 0.0002111300000000 ] - [ 0.0004693500000000, -0.0001006600000000, 0.0001690500000000 ] - [ 0.0003870200000000, -0.0005443000000000, 0.0000885000000000 ] - [ -0.0003450400000000, 0.0000240300000000, 0.0003992700000000 ] - [ -0.0001233600000000, -0.0000942400000000, -0.0001032900000000 ] - [ -0.0008524300000000, 0.0009371300000000, 0.0008392200000000 ] - [ 0.0007431100000000, -0.0007264000000000, 0.0007104400000000 ] - [ -0.0003345900000000, -0.0003894500000000, -0.0003675300000000 ] - [ -0.0002960300000000, 0.0004244300000000, 0.0003747800000000 ] - [ -0.0255835900000000, -0.0015703000000000, 0.0167636900000000 ] - [ 0.0005086100000000, 0.0001582800000000, -0.0002500700000000 ] - [ -0.0003616600000000, 0.0005677400000000, 0.0001092500000000 ] - [ -0.0005670900000000, -0.0005897000000000, -0.0005545100000000 ] - [ -0.0238384400000000, -0.0012199600000000, 0.0178268800000000 ] - [ 0.0000241200000000, 0.0002861300000000, -0.0001558500000000 ] - [ 0.0014096900000000, 0.0008155900000000, -0.0009992200000000 ] - [ 0.0036051800000000, 0.0006393200000000, -0.0015852700000000 ] - [ -0.0002791600000000, 0.0004095600000000, 0.0005013900000000 ] - [ 0.0004365200000000, 0.0005159200000000, -0.0007011400000000 ] - [ -0.0002043000000000, -0.0001126100000000, 0.0002943900000000 ] - [ 0.0002428200000000, -0.0011111000000000, -0.0027875300000000 ] - [ -0.0002797600000000, -0.0001390800000000, -0.0007380200000000 ] - [ 0.0002896900000000, 0.0006335900000000, 0.0008330500000000 ] - [ -0.0002917000000000, -0.0000807200000000, 0.0001110600000000 ] - [ -0.0002567700000000, -0.0000722900000000, -0.0004580000000000 ] - [ 0.0001822900000000, -0.0011194100000000, -0.0005156700000000 ] - [ -0.0002148800000000, -0.0004085000000000, -0.0001587000000000 ] - [ -0.0002394800000000, 0.0000494100000000, -0.0000416700000000 ] - [ -0.0003037500000000, -0.0000209100000000, 0.0002625100000000 ] - [ 0.0000037400000000, 0.0007446600000000, -0.0001045400000000 ] - [ 0.0002469200000000, 0.0002828700000000, 0.0002674300000000 ] - [ -0.0001365400000000, 0.0001890700000000, 0.0002471500000000 ] - [ 0.0001786300000000, 0.0003137000000000, -0.0000285400000000 ] - [ -0.0004682700000000, -0.0004463600000000, 0.0001568100000000 ] - [ 0.0000858200000000, 0.0003536500000000, -0.0002439800000000 ] - [ 0.0003301800000000, -0.0001890300000000, 0.0000851300000000 ] - [ -0.0002793500000000, 0.0000399500000000, -0.0000636000000000 ] - [ 0.0001699800000000, -0.0006401200000000, -0.0000654600000000 ] - [ -0.0000136100000000, -0.0002378700000000, -0.0003129300000000 ] - [ 0.0010119100000000, -0.0001389000000000, 0.0005109800000000 ] - [ 0.0008970900000000, -0.0002066400000000, 0.0004502400000000 ] - [ 0.0003363000000000, -0.0002112900000000, -0.0000080700000000 ] - [ 0.0002251100000000, 0.0000324600000000, 0.0001036700000000 ]- atom: 6 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001391800000000, -0.0002970600000000, 0.0004958500000000 ] - [ -0.0001061000000000, -0.0041941300000000, -0.0025827500000000 ] - [ -0.0003086700000000, 0.0002340200000000, 0.0002069800000000 ] - [ 0.0007663000000000, -0.0013797400000000, -0.0005667800000000 ] - [ -0.0005783300000000, 0.0003642900000000, -0.0003986600000000 ] - [ -0.0484278100000000, 0.0000371000000000, 0.0365966000000000 ] - [ -0.0017155400000000, 0.0017841600000000, 0.0028160300000000 ] - [ 0.0008679100000000, -0.0003967300000000, -0.0031399700000000 ] - [ -0.0001474800000000, 0.0001775500000000, 0.0002316500000000 ] - [ -0.0006567400000000, -0.0004380900000000, 0.0005497500000000 ] - [ 0.0003124600000000, -0.0001962500000000, 0.0003035500000000 ] - [ 0.0001795500000000, -0.0001587900000000, 0.0000169900000000 ] - [ 0.0002460000000000, 0.0001854700000000, -0.0002695200000000 ] - [ 0.0002228300000000, -0.0004686900000000, -0.0001123100000000 ] - [ 0.0049701100000000, -0.0005010600000000, -0.0011902800000000 ] - [ -0.0000900300000000, -0.0001789800000000, -0.0002823600000000 ] - [ -0.0005790000000000, 0.0016533000000000, -0.0009946900000000 ] - [ 0.0004635100000000, -0.0001706300000000, 0.0007038600000000 ] - [ -0.0003048700000000, 0.0008116400000000, 0.0001209800000000 ] - [ -0.0001522900000000, -0.0001984900000000, -0.0004857700000000 ] - [ -0.0004830700000000, -0.0002594400000000, -0.0000066900000000 ] - [ 0.0042991000000000, 0.0003014900000000, -0.0008484600000000 ] - [ 0.0007742400000000, -0.0000625900000000, -0.0014469800000000 ] - [ -0.0001868400000000, 0.0002487400000000, -0.0005593400000000 ] - [ -0.0017792800000000, 0.0010595100000000, 0.0016475100000000 ] - [ -0.0004821900000000, 0.0003848100000000, -0.0005996100000000 ] - [ 0.0001860000000000, 0.0000977200000000, -0.0002873800000000 ] - [ -0.0004620300000000, 0.0006308100000000, -0.0000228700000000 ] - [ -0.0007548100000000, -0.0004037800000000, 0.0000547500000000 ] - [ -0.0004951200000000, -0.0011709800000000, 0.0001053500000000 ] - [ -0.0003308800000000, 0.0007155300000000, 0.0008703600000000 ] - [ 0.0002247700000000, -0.0004874800000000, -0.0002338600000000 ] - [ 0.0001734400000000, 0.0001538300000000, -0.0002247200000000 ] - [ 0.0002977900000000, -0.0000833400000000, 0.0002795100000000 ] - [ -0.0006791800000000, 0.0005949300000000, 0.0006942700000000 ] - [ 0.0007914200000000, -0.0008088600000000, 0.0008237200000000 ] - [ -0.0003741000000000, -0.0003212500000000, -0.0003408400000000 ] - [ 0.0001168500000000, -0.0006002500000000, -0.0005419700000000 ] - [ 0.0244025800000000, 0.0000038100000000, -0.0182079300000000 ] - [ 0.0002044200000000, 0.0005470000000000, -0.0004587900000000 ] - [ -0.0003524200000000, 0.0001454800000000, 0.0005960400000000 ] - [ -0.0005435200000000, -0.0005210500000000, -0.0005560800000000 ] - [ 0.0246716600000000, 0.0000665100000000, -0.0168283600000000 ] - [ 0.0001541000000000, -0.0001082900000000, -0.0000225800000000 ] - [ 0.0001327400000000, 0.0007215500000000, -0.0005297200000000 ] - [ -0.0028953800000000, -0.0013530800000000, 0.0023283600000000 ] - [ -0.0008374800000000, 0.0007047700000000, 0.0005991300000000 ] - [ 0.0006707800000000, 0.0005938400000000, -0.0004080900000000 ] - [ 0.0001212000000000, 0.0000169700000000, 0.0001429100000000 ] - [ -0.0002653200000000, 0.0015785600000000, 0.0033442700000000 ] - [ -0.0001537300000000, 0.0000656200000000, 0.0008347300000000 ] - [ 0.0002759000000000, -0.0005641000000000, -0.0013157900000000 ] - [ 0.0002010600000000, -0.0003524800000000, -0.0000367100000000 ] - [ -0.0003082300000000, 0.0000273300000000, -0.0000248700000000 ] - [ -0.0002628600000000, 0.0012273200000000, 0.0000862800000000 ] - [ -0.0002650100000000, -0.0001604000000000, 0.0001218500000000 ] - [ -0.0001951200000000, 0.0000291500000000, -0.0000504900000000 ] - [ -0.0002620200000000, 0.0000634100000000, 0.0002210800000000 ] - [ -0.0004941500000000, -0.0001835700000000, 0.0001392900000000 ] - [ 0.0001815800000000, -0.0002145800000000, -0.0001726900000000 ] - [ 0.0002276700000000, 0.0002454500000000, -0.0001666900000000 ] - [ 0.0003044500000000, 0.0002532700000000, -0.0000172000000000 ] - [ 0.0005691300000000, 0.0000151400000000, -0.0002408800000000 ] - [ -0.0000422000000000, 0.0001311100000000, -0.0003189800000000 ] - [ 0.0001014300000000, 0.0001118900000000, -0.0001845900000000 ] - [ 0.0001788200000000, 0.0003912500000000, -0.0000138000000000 ] - [ -0.0000884900000000, 0.0005337600000000, -0.0003612700000000 ] - [ -0.0000286000000000, -0.0002439700000000, -0.0002545700000000 ] - [ -0.0004453100000000, 0.0000944400000000, -0.0000282900000000 ] - [ -0.0009097200000000, -0.0002436900000000, 0.0000245500000000 ] - [ 0.0001519000000000, -0.0003526500000000, 0.0000558500000000 ] - [ -0.0001369900000000, 0.0000719000000000, 0.0003220700000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004227800000000, 0.0009647200000000, 0.0001640600000000 ] - [ 0.0003659800000000, 0.0000758200000000, 0.0000181900000000 ] - [ -0.0003182600000000, 0.0001568600000000, 0.0006623800000000 ] - [ 0.0002691900000000, -0.0006890400000000, -0.0022965400000000 ] - [ -0.0007531100000000, -0.0004033800000000, -0.0003752800000000 ] - [ 0.0031734700000000, 0.0026832600000000, 0.0018580200000000 ] - [ -0.0767934300000000, -0.0582144300000000, -0.0582153700000000 ] - [ 0.0000885600000000, -0.0002190100000000, -0.0005877900000000 ] - [ -0.0001789600000000, 0.0003464300000000, 0.0003203800000000 ] - [ -0.0009966500000000, -0.0016553300000000, 0.0023263000000000 ] - [ -0.0000480300000000, -0.0005874000000000, 0.0000632200000000 ] - [ 0.0004367400000000, -0.0001828100000000, 0.0000561000000000 ] - [ 0.0004243300000000, 0.0002220200000000, -0.0001444000000000 ] - [ 0.0005764100000000, -0.0003826800000000, -0.0004388800000000 ] - [ -0.0002363800000000, -0.0016320700000000, 0.0015820400000000 ] - [ -0.0002312100000000, -0.0002402900000000, 0.0000142800000000 ] - [ -0.0001307800000000, 0.0007638000000000, -0.0002180400000000 ] - [ 0.0004248900000000, -0.0007418700000000, 0.0007087400000000 ] - [ 0.0001085900000000, -0.0002130600000000, -0.0000904200000000 ] - [ -0.0001690400000000, -0.0003208900000000, -0.0005493300000000 ] - [ -0.0004931000000000, -0.0000768500000000, 0.0002804000000000 ] - [ 0.0004464300000000, 0.0003053800000000, 0.0001722300000000 ] - [ 0.0060316900000000, 0.0018618500000000, 0.0014133100000000 ] - [ 0.0000778500000000, 0.0003289400000000, -0.0004347200000000 ] - [ 0.0003325600000000, -0.0004365600000000, 0.0004432600000000 ] - [ -0.0004510400000000, 0.0004387500000000, -0.0003309100000000 ] - [ -0.0000482100000000, 0.0000879600000000, -0.0001379300000000 ] - [ -0.0021725800000000, 0.0019215100000000, -0.0010784300000000 ] - [ -0.0002058100000000, -0.0003315700000000, 0.0003838700000000 ] - [ -0.0026760600000000, 0.0010974700000000, -0.0013966800000000 ] - [ 0.0006647000000000, 0.0001777500000000, 0.0002977900000000 ] - [ 0.0004260800000000, -0.0005785300000000, -0.0000560900000000 ] - [ -0.0001610400000000, 0.0001916600000000, -0.0000307200000000 ] - [ 0.0002068600000000, -0.0000793500000000, 0.0001553200000000 ] - [ -0.0008267300000000, 0.0009018300000000, 0.0007731200000000 ] - [ 0.0007869700000000, -0.0007798800000000, 0.0007597800000000 ] - [ -0.0003894500000000, -0.0003070700000000, -0.0003750200000000 ] - [ 0.0371197900000000, 0.0281643800000000, 0.0282917300000000 ] - [ 0.0360985600000000, 0.0266627200000000, 0.0265927200000000 ] - [ 0.0005204500000000, 0.0003508800000000, -0.0004334100000000 ] - [ -0.0003924100000000, 0.0004804200000000, 0.0004068600000000 ] - [ -0.0005395500000000, -0.0005346600000000, -0.0005940700000000 ] - [ 0.0004578600000000, -0.0009088600000000, 0.0003316700000000 ] - [ -0.0000090700000000, 0.0001270000000000, -0.0000417700000000 ] - [ 0.0006017900000000, 0.0007715400000000, -0.0006961700000000 ] - [ 0.0000584800000000, -0.0004636400000000, 0.0001273800000000 ] - [ -0.0006016100000000, 0.0010049500000000, 0.0004722200000000 ] - [ 0.0011524500000000, 0.0004748100000000, -0.0004038900000000 ] - [ -0.0003547900000000, -0.0000477200000000, 0.0000920500000000 ] - [ -0.0005655800000000, 0.0000773200000000, 0.0011282100000000 ] - [ -0.0003023800000000, 0.0000001200000000, -0.0002183400000000 ] - [ -0.0001018000000000, -0.0000691600000000, -0.0000209200000000 ] - [ -0.0003282300000000, -0.0002916100000000, -0.0000267400000000 ] - [ -0.0003237100000000, 0.0001314900000000, 0.0000207700000000 ] - [ 0.0000013800000000, -0.0001320500000000, -0.0002969200000000 ] - [ -0.0003671700000000, -0.0002382600000000, -0.0000536400000000 ] - [ -0.0001119000000000, 0.0000732100000000, -0.0003004000000000 ] - [ -0.0006177200000000, -0.0003757700000000, -0.0005436500000000 ] - [ 0.0002081200000000, -0.0001593700000000, -0.0012050200000000 ] - [ -0.0005169300000000, 0.0005161900000000, 0.0008976600000000 ] - [ 0.0004822300000000, 0.0005444100000000, -0.0000269200000000 ] - [ 0.0006192400000000, 0.0004949500000000, -0.0002011900000000 ] - [ -0.0004223800000000, -0.0002721000000000, 0.0000496500000000 ] - [ -0.0003894600000000, -0.0007354700000000, -0.0005923800000000 ] - [ -0.0000538100000000, -0.0002317800000000, -0.0000437500000000 ] - [ 0.0010432900000000, 0.0002989300000000, -0.0000909600000000 ] - [ -0.0000411300000000, 0.0003087700000000, -0.0001321300000000 ] - [ -0.0000445500000000, -0.0005164000000000, -0.0002788300000000 ] - [ -0.0002916700000000, 0.0008848600000000, 0.0003676200000000 ] - [ -0.0002724700000000, -0.0002570400000000, 0.0005947600000000 ] - [ 0.0004100600000000, -0.0001378400000000, 0.0001287400000000 ] - [ -0.0001096200000000, -0.0004491600000000, 0.0010028100000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001629400000000, -0.0015371900000000, 0.0004131900000000 ] - [ -0.0009379700000000, -0.0006477300000000, -0.0005877900000000 ] - [ -0.0002692100000000, 0.0004229600000000, -0.0000772400000000 ] - [ 0.0003060700000000, 0.0012847600000000, 0.0017428500000000 ] - [ -0.0002797000000000, 0.0005330600000000, -0.0002341100000000 ] - [ -0.0028980600000000, -0.0024191200000000, -0.0023596600000000 ] - [ 0.0775783800000000, 0.0590073600000000, 0.0590061600000000 ] - [ -0.0004082200000000, -0.0001011800000000, 0.0001310600000000 ] - [ -0.0001411200000000, -0.0000276900000000, 0.0001387500000000 ] - [ 0.0008632200000000, 0.0010458900000000, -0.0013133800000000 ] - [ 0.0003642800000000, 0.0002608300000000, 0.0003985400000000 ] - [ 0.0000222400000000, -0.0001362300000000, 0.0002636000000000 ] - [ -0.0001068700000000, 0.0002387200000000, -0.0001739900000000 ] - [ 0.0002093700000000, -0.0004015900000000, -0.0003483900000000 ] - [ 0.0005418700000000, 0.0011580300000000, -0.0012602900000000 ] - [ -0.0000898300000000, -0.0002199000000000, -0.0003325400000000 ] - [ 0.0007426000000000, 0.0002623700000000, 0.0003552700000000 ] - [ 0.0006082700000000, 0.0008865800000000, -0.0001095200000000 ] - [ -0.0005658000000000, -0.0001081300000000, -0.0002289900000000 ] - [ 0.0003026200000000, -0.0002829600000000, -0.0004838500000000 ] - [ -0.0005365600000000, -0.0000538400000000, 0.0003277200000000 ] - [ -0.0007747600000000, 0.0001546200000000, 0.0001465000000000 ] - [ -0.0049276300000000, -0.0019736900000000, -0.0020055200000000 ] - [ -0.0002098000000000, 0.0002801700000000, -0.0005971600000000 ] - [ -0.0009449200000000, -0.0005958800000000, -0.0003181900000000 ] - [ -0.0003347900000000, 0.0003486000000000, -0.0004545000000000 ] - [ 0.0005093800000000, 0.0002294700000000, -0.0001836600000000 ] - [ 0.0015680000000000, -0.0009107500000000, 0.0009367300000000 ] - [ -0.0005791200000000, -0.0004551600000000, 0.0004030500000000 ] - [ 0.0021982200000000, -0.0007740600000000, 0.0017186400000000 ] - [ -0.0005238800000000, 0.0004288400000000, 0.0007293100000000 ] - [ 0.0001818500000000, -0.0004525000000000, -0.0000762300000000 ] - [ -0.0000117000000000, -0.0000214300000000, 0.0002060800000000 ] - [ -0.0000352600000000, -0.0000941500000000, 0.0000162100000000 ] - [ -0.0007120000000000, 0.0006392900000000, 0.0007654300000000 ] - [ 0.0007524700000000, -0.0007589000000000, 0.0007791800000000 ] - [ -0.0003155400000000, -0.0003985800000000, -0.0003302400000000 ] - [ -0.0369150000000000, -0.0275197200000000, -0.0276268300000000 ] - [ -0.0380155200000000, -0.0289950200000000, -0.0289341000000000 ] - [ 0.0001868300000000, 0.0003561300000000, -0.0002704400000000 ] - [ -0.0003134400000000, 0.0002280500000000, 0.0002966400000000 ] - [ -0.0005756300000000, -0.0005808500000000, -0.0005209500000000 ] - [ 0.0006515200000000, -0.0002014300000000, 0.0007896700000000 ] - [ 0.0001807600000000, 0.0000461500000000, -0.0001306700000000 ] - [ 0.0009388500000000, 0.0007679500000000, -0.0008434000000000 ] - [ 0.0006502700000000, -0.0002455800000000, 0.0005775300000000 ] - [ -0.0005103500000000, 0.0001115500000000, 0.0006413900000000 ] - [ -0.0000352000000000, 0.0006368100000000, -0.0007114900000000 ] - [ 0.0002796200000000, -0.0000601600000000, 0.0003359300000000 ] - [ 0.0005226400000000, 0.0004128700000000, -0.0005707600000000 ] - [ -0.0001308300000000, -0.0000738000000000, 0.0003150700000000 ] - [ 0.0006621000000000, 0.0001099600000000, -0.0004606100000000 ] - [ 0.0002218700000000, -0.0001396300000000, 0.0001046200000000 ] - [ -0.0002415400000000, -0.0001808100000000, -0.0005119000000000 ] - [ -0.0000755500000000, 0.0002279100000000, -0.0001353200000000 ] - [ -0.0001178500000000, -0.0003283500000000, 0.0000057500000000 ] - [ -0.0003174400000000, 0.0000041800000000, 0.0001931900000000 ] - [ 0.0000560200000000, 0.0004275400000000, 0.0010389600000000 ] - [ -0.0006910400000000, 0.0007253400000000, 0.0012537600000000 ] - [ 0.0009434400000000, -0.0004286800000000, -0.0007987700000000 ] - [ -0.0003701500000000, -0.0001132500000000, 0.0001028800000000 ] - [ -0.0001338000000000, 0.0000720100000000, 0.0001529700000000 ] - [ 0.0005186300000000, -0.0001612200000000, -0.0001232500000000 ] - [ 0.0004407600000000, 0.0012266500000000, 0.0000297700000000 ] - [ 0.0004847500000000, 0.0001528100000000, -0.0000642500000000 ] - [ -0.0011482700000000, 0.0001264500000000, 0.0000080600000000 ] - [ 0.0001184200000000, -0.0004214500000000, -0.0002995000000000 ] - [ -0.0000036500000000, 0.0000284400000000, -0.0002863900000000 ] - [ 0.0008492800000000, -0.0009201900000000, 0.0001188600000000 ] - [ 0.0003137400000000, -0.0002237500000000, -0.0000332000000000 ] - [ 0.0000842000000000, -0.0004262100000000, -0.0000804500000000 ] - [ 0.0001825600000000, 0.0005483600000000, -0.0005657700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006098400000000, -0.0001236500000000, 0.0004439200000000 ] - [ -0.0002229400000000, -0.0002513100000000, -0.0003747800000000 ] - [ -0.0005858900000000, 0.0002882500000000, 0.0003434400000000 ] - [ 0.0004159500000000, 0.0004352300000000, 0.0000130000000000 ] - [ -0.0006189600000000, 0.0000286500000000, -0.0002587700000000 ] - [ 0.0003101700000000, 0.0002334900000000, -0.0004887700000000 ] - [ 0.0003184700000000, 0.0004378400000000, 0.0004011400000000 ] - [ -0.0001519800000000, 0.0000558600000000, -0.0000199800000000 ] - [ -0.0002687100000000, 0.0001713100000000, 0.0001652400000000 ] - [ -0.0002067600000000, -0.0003264700000000, 0.0004659000000000 ] - [ -0.0003172600000000, 0.0000864200000000, 0.0004329100000000 ] - [ 0.0005421700000000, -0.0001081000000000, -0.0000593200000000 ] - [ 0.0003159600000000, -0.0002815700000000, -0.0000463300000000 ] - [ 0.0372208600000000, -0.0280022200000000, -0.0278835700000000 ] - [ -0.0001231100000000, -0.0002360300000000, 0.0001291500000000 ] - [ -0.0003557900000000, -0.0001640700000000, -0.0001943900000000 ] - [ 0.0002105800000000, 0.0005681000000000, 0.0001224500000000 ] - [ 0.0626066300000000, 0.0196376900000000, 0.0277822200000000 ] - [ 0.0002268400000000, -0.0001713000000000, -0.0010296800000000 ] - [ 0.0000824400000000, -0.0005334700000000, -0.0005294200000000 ] - [ 0.0001303500000000, -0.0001431400000000, 0.0004623600000000 ] - [ -0.0001561600000000, 0.0004269500000000, 0.0002538600000000 ] - [ 0.0004852400000000, -0.0001742700000000, -0.0001804200000000 ] - [ 0.0103005000000000, -0.0045805500000000, 0.0167530800000000 ] - [ 0.0162735700000000, 0.0239319400000000, -0.0049836200000000 ] - [ -0.0004881800000000, 0.0003241100000000, -0.0002863400000000 ] - [ 0.0000387900000000, 0.0001802500000000, -0.0001888200000000 ] - [ -0.0004437400000000, 0.0006186400000000, 0.0000842600000000 ] - [ -0.0002718300000000, -0.0005119300000000, 0.0003523700000000 ] - [ -0.0002968100000000, 0.0001651300000000, 0.0000999500000000 ] - [ 0.0001939800000000, 0.0002419300000000, 0.0003751700000000 ] - [ 0.0003069800000000, -0.0004562000000000, 0.0000650900000000 ] - [ -0.1330910800000000, -0.0116694000000000, -0.0120442400000000 ] - [ 0.0000994400000000, -0.0000881800000000, -0.0000008400000000 ] - [ -0.0030492300000000, -0.0013465200000000, -0.0012099100000000 ] - [ 0.0008480800000000, -0.0007568100000000, 0.0007797000000000 ] - [ -0.0026464800000000, -0.0016479400000000, 0.0014257400000000 ] - [ -0.0000619000000000, 0.0000000300000000, -0.0001304400000000 ] - [ -0.0007479400000000, -0.0007679900000000, -0.0007408300000000 ] - [ 0.0004232800000000, -0.0000773100000000, -0.0002051200000000 ] - [ -0.0002958000000000, 0.0003812700000000, 0.0003458800000000 ] - [ -0.0007874900000000, -0.0004578800000000, -0.0006130200000000 ] - [ 0.0009248300000000, 0.0003410600000000, 0.0005605500000000 ] - [ 0.0000392600000000, 0.0001305200000000, -0.0000885800000000 ] - [ 0.0007360700000000, 0.0007334400000000, -0.0007203900000000 ] - [ -0.0017109400000000, 0.0014888200000000, -0.0004508900000000 ] - [ -0.0005354700000000, 0.0005509100000000, 0.0005554400000000 ] - [ 0.0010160400000000, 0.0005286600000000, -0.0007920900000000 ] - [ -0.0000128800000000, -0.0002087700000000, 0.0001764900000000 ] - [ -0.0000470500000000, 0.0001198500000000, 0.0002990600000000 ] - [ -0.0002969200000000, -0.0001701400000000, -0.0002120300000000 ] - [ 0.0002831900000000, 0.0001631400000000, -0.0001357900000000 ] - [ 0.0039398300000000, 0.0022062300000000, 0.0031151600000000 ] - [ 0.0003906200000000, -0.0010144000000000, -0.0019336600000000 ] - [ 0.0018526800000000, 0.0027404600000000, -0.0013767700000000 ] - [ -0.0001049700000000, -0.0006218400000000, -0.0000719500000000 ] - [ -0.0001374400000000, 0.0000728000000000, -0.0002257900000000 ] - [ -0.0000145200000000, 0.0000316400000000, 0.0004170500000000 ] - [ -0.0000497200000000, 0.0004070400000000, -0.0000001000000000 ] - [ 0.0014424700000000, -0.0010292800000000, 0.0020169700000000 ] - [ 0.0002794400000000, 0.0001242800000000, 0.0000930800000000 ] - [ 0.0026792600000000, -0.0005203900000000, -0.0005080900000000 ] - [ -0.0001516400000000, -0.0000352400000000, -0.0000130700000000 ] - [ 0.0004261800000000, 0.0003578100000000, -0.0001290200000000 ] - [ 0.0012910100000000, 0.0002326600000000, -0.0001588900000000 ] - [ 0.0000988400000000, 0.0002227800000000, -0.0000588800000000 ] - [ 0.0000798800000000, 0.0000214600000000, 0.0000880100000000 ] - [ 0.0004235500000000, -0.0003424000000000, -0.0001069500000000 ] - [ 0.0005147700000000, 0.0000127500000000, 0.0002668300000000 ] - [ 0.0007166600000000, -0.0017309300000000, -0.0006713900000000 ] - [ 0.0001044300000000, -0.0002486900000000, 0.0000704500000000 ] - [ 0.0002700900000000, 0.0000989800000000, 0.0001670000000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011786300000000, -0.0004520600000000, 0.0001424800000000 ] - [ -0.0003533600000000, -0.0003344400000000, -0.0002036800000000 ] - [ 0.0000074800000000, 0.0002898900000000, 0.0002337900000000 ] - [ 0.0001641200000000, 0.0001471600000000, -0.0005920200000000 ] - [ -0.0004121900000000, 0.0001096800000000, -0.0003509100000000 ] - [ 0.0000070300000000, 0.0000854900000000, 0.0000293800000000 ] - [ 0.0004673100000000, 0.0003482200000000, 0.0003858700000000 ] - [ -0.0001639600000000, -0.0003771500000000, -0.0004413300000000 ] - [ -0.0000481300000000, 0.0001502700000000, 0.0002956300000000 ] - [ 0.0000673700000000, -0.0002847300000000, 0.0005634300000000 ] - [ 0.0006344200000000, -0.0004106200000000, 0.0000203000000000 ] - [ -0.0000804800000000, -0.0002085100000000, 0.0003787700000000 ] - [ 0.0000050600000000, 0.0007435300000000, -0.0002692900000000 ] - [ -0.0368144400000000, 0.0279158200000000, 0.0278003000000000 ] - [ 0.0004456400000000, -0.0002255700000000, 0.0001874300000000 ] - [ 0.0000372400000000, -0.0002945000000000, -0.0001232400000000 ] - [ 0.0003996800000000, 0.0004612300000000, 0.0000166500000000 ] - [ -0.0595060100000000, -0.0186795000000000, -0.0260305900000000 ] - [ -0.0006896300000000, -0.0001437200000000, 0.0007139600000000 ] - [ 0.0000629800000000, -0.0000778800000000, -0.0005020300000000 ] - [ -0.0011612900000000, 0.0000039200000000, 0.0001445400000000 ] - [ -0.0001646800000000, 0.0000331300000000, 0.0000617200000000 ] - [ 0.0005453500000000, 0.0000358100000000, -0.0004292300000000 ] - [ -0.0102692200000000, 0.0051919700000000, -0.0177537900000000 ] - [ -0.0167615000000000, -0.0252101300000000, 0.0052105200000000 ] - [ -0.0002986900000000, 0.0004628200000000, -0.0004994300000000 ] - [ 0.0004220200000000, 0.0001364600000000, -0.0001336200000000 ] - [ -0.0001629100000000, 0.0004176000000000, -0.0002224100000000 ] - [ -0.0005139500000000, -0.0002749600000000, 0.0004329000000000 ] - [ -0.0001640200000000, 0.0001507500000000, 0.0002215100000000 ] - [ -0.0000551900000000, 0.0003666000000000, 0.0006557900000000 ] - [ 0.0003021600000000, -0.0005756500000000, -0.0002045700000000 ] - [ 0.1308187400000000, 0.0104871500000000, 0.0101156600000000 ] - [ 0.0000765500000000, -0.0000867800000000, 0.0001758600000000 ] - [ 0.0015116900000000, 0.0029433200000000, 0.0028055800000000 ] - [ 0.0006896300000000, -0.0007813500000000, 0.0007565000000000 ] - [ 0.0019344700000000, 0.0009642700000000, -0.0021576200000000 ] - [ -0.0001131600000000, -0.0001767600000000, -0.0000450300000000 ] - [ -0.0007883200000000, -0.0007690500000000, -0.0007970300000000 ] - [ 0.0003781100000000, 0.0008370700000000, -0.0004230300000000 ] - [ -0.0004112400000000, 0.0003263300000000, 0.0003614800000000 ] - [ -0.0003235200000000, -0.0006527200000000, -0.0004951400000000 ] - [ 0.0001831700000000, -0.0014544600000000, 0.0005511500000000 ] - [ 0.0001361800000000, 0.0000450000000000, -0.0000872200000000 ] - [ 0.0008014100000000, 0.0008033800000000, -0.0008168000000000 ] - [ 0.0024082600000000, -0.0022346000000000, 0.0011848000000000 ] - [ -0.0005770700000000, 0.0005620500000000, 0.0005577200000000 ] - [ 0.0000956200000000, 0.0005814500000000, -0.0003098400000000 ] - [ -0.0000640700000000, 0.0001073700000000, 0.0002553100000000 ] - [ 0.0000011600000000, 0.0003649400000000, 0.0002665200000000 ] - [ -0.0001352000000000, 0.0000938600000000, 0.0003143400000000 ] - [ 0.0002856800000000, -0.0001103700000000, -0.0003479500000000 ] - [ -0.0040434400000000, -0.0026563000000000, -0.0030650000000000 ] - [ -0.0009659100000000, 0.0009742500000000, 0.0014611200000000 ] - [ -0.0019230000000000, -0.0026127900000000, 0.0009233900000000 ] - [ -0.0003793200000000, 0.0000560200000000, 0.0000284200000000 ] - [ -0.0002938400000000, 0.0000050100000000, 0.0001245900000000 ] - [ -0.0005483200000000, 0.0000137800000000, 0.0000692000000000 ] - [ -0.0004336300000000, 0.0001599700000000, 0.0000458000000000 ] - [ -0.0010000200000000, 0.0010906100000000, -0.0018954400000000 ] - [ -0.0001772800000000, 0.0003077700000000, -0.0000157000000000 ] - [ -0.0021522200000000, 0.0010642500000000, 0.0004467000000000 ] - [ 0.0002523500000000, -0.0004006000000000, -0.0000630700000000 ] - [ -0.0003741400000000, 0.0001284700000000, -0.0004352200000000 ] - [ -0.0008775200000000, -0.0003164700000000, 0.0000564800000000 ] - [ -0.0002009900000000, 0.0002084200000000, -0.0000173200000000 ] - [ -0.0000029700000000, -0.0001227500000000, -0.0005109700000000 ] - [ -0.0004753500000000, -0.0001420600000000, -0.0004606800000000 ] - [ 0.0000519900000000, -0.0000586200000000, 0.0002169700000000 ] - [ -0.0006812500000000, 0.0012647500000000, 0.0012479100000000 ] - [ 0.0003806700000000, -0.0003170300000000, -0.0000259100000000 ] - [ -0.0001907000000000, 0.0000023200000000, 0.0002646400000000 ]- atom: 35 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005173000000000, -0.0001727200000000, -0.0000293100000000 ] - [ -0.0002046300000000, -0.0002151600000000, -0.0002452500000000 ] - [ -0.0001898300000000, 0.0000487500000000, -0.0000102300000000 ] - [ 0.0002651000000000, 0.0010634600000000, -0.0003235400000000 ] - [ -0.0004481700000000, 0.0001375500000000, -0.0003187300000000 ] - [ 0.0002404100000000, -0.0001121600000000, -0.0003174500000000 ] - [ 0.0003364900000000, 0.0004663100000000, 0.0003829700000000 ] - [ -0.0001835700000000, -0.0000952200000000, -0.0002058500000000 ] - [ 0.0003857100000000, -0.0000478100000000, 0.0008697800000000 ] - [ -0.0000956000000000, -0.0002610200000000, 0.0005911300000000 ] - [ 0.0701107200000000, 0.0005353300000000, 0.0246249800000000 ] - [ 0.0003025300000000, -0.0001409100000000, 0.0000925700000000 ] - [ 0.0067132500000000, 0.0010596500000000, 0.0001336300000000 ] - [ 0.0376275600000000, -0.0284923700000000, -0.0285908600000000 ] - [ 0.0000746100000000, -0.0001888900000000, 0.0001402300000000 ] - [ 0.0003012300000000, -0.0004002300000000, -0.0003452200000000 ] - [ 0.0002436800000000, 0.0004911800000000, 0.0000937000000000 ] - [ 0.0000818900000000, 0.0000276400000000, 0.0002316600000000 ] - [ 0.0172135000000000, 0.0244806100000000, 0.0004613500000000 ] - [ -0.0003526700000000, -0.0004280100000000, -0.0005786300000000 ] - [ -0.0006267500000000, -0.0001121900000000, 0.0001506300000000 ] - [ -0.0000090700000000, 0.0002783700000000, 0.0001223800000000 ] - [ 0.0006308900000000, -0.0000705300000000, -0.0003527700000000 ] - [ 0.0001638700000000, -0.0002331300000000, -0.0004718100000000 ] - [ -0.0002411400000000, -0.0004706100000000, -0.0001183000000000 ] - [ -0.0005607800000000, 0.0004023200000000, -0.0002621400000000 ] - [ 0.0001732200000000, 0.0001702300000000, -0.0001904200000000 ] - [ -0.0003423300000000, 0.0003076900000000, -0.0002771100000000 ] - [ -0.0003764200000000, -0.0003885400000000, 0.0003914800000000 ] - [ -0.0004696800000000, 0.0002778300000000, 0.0003924700000000 ] - [ 0.0002597800000000, 0.0005085800000000, 0.0003779600000000 ] - [ 0.0002749200000000, -0.0006034300000000, -0.0000916600000000 ] - [ -0.0023622900000000, -0.0019547600000000, -0.0020874200000000 ] - [ 0.0001639900000000, -0.0000364500000000, 0.0000842700000000 ] - [ -0.1359719600000000, 0.0041241200000000, 0.0050928800000000 ] - [ 0.0006173400000000, -0.0007806000000000, 0.0006061200000000 ] - [ -0.0005117600000000, -0.0000839800000000, -0.0008447100000000 ] - [ -0.0000650100000000, -0.0000969200000000, -0.0000494200000000 ] - [ -0.0009138900000000, -0.0006054100000000, -0.0007850700000000 ] - [ 0.0007592900000000, 0.0011127200000000, -0.0003926700000000 ] - [ -0.0003596500000000, 0.0003470700000000, 0.0003495900000000 ] - [ -0.0036695200000000, -0.0007086600000000, -0.0001792400000000 ] - [ -0.0025175300000000, -0.0000523800000000, 0.0006304300000000 ] - [ 0.0000522600000000, 0.0000565700000000, -0.0000726700000000 ] - [ 0.0007458100000000, 0.0007842000000000, -0.0007795100000000 ] - [ 0.0006319900000000, 0.0003865600000000, 0.0001178200000000 ] - [ -0.0005625000000000, 0.0005547900000000, 0.0005481800000000 ] - [ 0.0005827600000000, -0.0000074000000000, 0.0011329700000000 ] - [ -0.0002490800000000, -0.0003994400000000, 0.0001041300000000 ] - [ 0.0000449900000000, 0.0001521800000000, 0.0002574000000000 ] - [ -0.0002072100000000, -0.0000591800000000, 0.0000602900000000 ] - [ 0.0020448100000000, 0.0001679400000000, -0.0006722400000000 ] - [ -0.0002625300000000, -0.0001910600000000, 0.0000150600000000 ] - [ -0.0001947100000000, -0.0001317600000000, -0.0004641800000000 ] - [ 0.0001054100000000, 0.0000876700000000, -0.0002332100000000 ] - [ -0.0005066400000000, 0.0009542100000000, 0.0013952300000000 ] - [ -0.0001794300000000, 0.0001351600000000, -0.0004699000000000 ] - [ -0.0003449100000000, -0.0000489400000000, 0.0002166200000000 ] - [ -0.0002356600000000, 0.0001596900000000, 0.0001884500000000 ] - [ 0.0003184800000000, -0.0000856200000000, 0.0000027800000000 ] - [ 0.0004659400000000, 0.0001692100000000, 0.0001680900000000 ] - [ 0.0001523100000000, 0.0003921200000000, 0.0000720700000000 ] - [ -0.0000485100000000, -0.0000607300000000, -0.0007645500000000 ] - [ 0.0042318200000000, 0.0011110700000000, -0.0024966700000000 ] - [ 0.0008559800000000, 0.0012175600000000, 0.0005441600000000 ] - [ 0.0002776500000000, 0.0002072300000000, -0.0000079000000000 ] - [ 0.0030879700000000, -0.0016163800000000, 0.0009509300000000 ] - [ -0.0000123000000000, -0.0003838400000000, -0.0003685000000000 ] - [ 0.0020407900000000, -0.0019853100000000, 0.0013806200000000 ] - [ 0.0001584600000000, -0.0005715800000000, 0.0002293900000000 ] - [ 0.0000091000000000, -0.0000565200000000, -0.0001259500000000 ] - [ 0.0000119200000000, -0.0000257100000000, 0.0003186900000000 ]- atom: 35 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000641500000000, -0.0004126800000000, 0.0006167300000000 ] - [ -0.0003809800000000, -0.0003692200000000, -0.0003328200000000 ] - [ -0.0003791300000000, 0.0005270800000000, 0.0005862700000000 ] - [ 0.0003195900000000, -0.0004781800000000, -0.0002572700000000 ] - [ -0.0005832400000000, -0.0000060500000000, -0.0002885000000000 ] - [ 0.0000798700000000, 0.0004278300000000, -0.0001445800000000 ] - [ 0.0004506100000000, 0.0003192000000000, 0.0004037100000000 ] - [ -0.0001347800000000, -0.0002249800000000, -0.0002545700000000 ] - [ -0.0007069900000000, 0.0003704500000000, -0.0004069300000000 ] - [ -0.0000364100000000, -0.0003463100000000, 0.0004391500000000 ] - [ -0.0723735700000000, -0.0008967000000000, -0.0253794400000000 ] - [ 0.0001580300000000, -0.0001777000000000, 0.0002248100000000 ] - [ -0.0064314000000000, -0.0005146800000000, -0.0007538900000000 ] - [ -0.0364867300000000, 0.0270336800000000, 0.0270668500000000 ] - [ 0.0002458100000000, -0.0002715700000000, 0.0001783800000000 ] - [ -0.0006311500000000, -0.0000582700000000, 0.0000263900000000 ] - [ 0.0003644400000000, 0.0005396700000000, 0.0000384500000000 ] - [ 0.0009507100000000, 0.0001042500000000, 0.0003775800000000 ] - [ -0.0177581100000000, -0.0245791700000000, -0.0008300200000000 ] - [ 0.0004857100000000, -0.0001773100000000, -0.0004523100000000 ] - [ -0.0003995900000000, -0.0000245600000000, 0.0004572600000000 ] - [ -0.0003130500000000, 0.0001843300000000, 0.0001935900000000 ] - [ 0.0003989200000000, -0.0000611900000000, -0.0002550400000000 ] - [ -0.0002936900000000, 0.0008388100000000, -0.0005628300000000 ] - [ -0.0003630900000000, -0.0005653400000000, 0.0002468700000000 ] - [ -0.0002240000000000, 0.0003831800000000, -0.0005247100000000 ] - [ 0.0002872700000000, 0.0001492300000000, -0.0001303600000000 ] - [ -0.0002647300000000, 0.0007199700000000, 0.0001458700000000 ] - [ -0.0004106400000000, -0.0003964800000000, 0.0003953200000000 ] - [ 0.0000000300000000, 0.0000383400000000, -0.0000726300000000 ] - [ -0.0001278400000000, 0.0000976500000000, 0.0006522300000000 ] - [ 0.0003298100000000, -0.0004273500000000, -0.0000402300000000 ] - [ 0.0021964300000000, 0.0020632900000000, 0.0022048800000000 ] - [ 0.0000080400000000, -0.0001353400000000, 0.0000877600000000 ] - [ 0.1369843300000000, -0.0021131900000000, -0.0011274200000000 ] - [ 0.0009216300000000, -0.0007600600000000, 0.0009325400000000 ] - [ -0.0001972900000000, -0.0006227600000000, 0.0001399600000000 ] - [ -0.0001076300000000, -0.0000762700000000, -0.0001218700000000 ] - [ -0.0006239000000000, -0.0009319400000000, -0.0007543100000000 ] - [ -0.0000523300000000, -0.0004001300000000, -0.0003185500000000 ] - [ -0.0003449000000000, 0.0003573500000000, 0.0003548500000000 ] - [ 0.0025591000000000, -0.0004042900000000, -0.0009223700000000 ] - [ 0.0036137600000000, -0.0010185300000000, 0.0004874100000000 ] - [ 0.0001201900000000, 0.0001152300000000, -0.0000996500000000 ] - [ 0.0007942600000000, 0.0007534300000000, -0.0007589700000000 ] - [ 0.0000754600000000, -0.0010912300000000, 0.0005962700000000 ] - [ -0.0005529600000000, 0.0005604300000000, 0.0005674200000000 ] - [ 0.0003913900000000, 0.0011224100000000, -0.0023186000000000 ] - [ 0.0001785000000000, 0.0003084200000000, 0.0003288800000000 ] - [ -0.0000948400000000, 0.0003340700000000, 0.0003071500000000 ] - [ -0.0002248100000000, -0.0000172000000000, 0.0000431000000000 ] - [ -0.0014592400000000, -0.0001178200000000, 0.0001808400000000 ] - [ 0.0001583700000000, -0.0002382800000000, 0.0000620900000000 ] - [ -0.0003717600000000, 0.0000836100000000, -0.0000208600000000 ] - [ -0.0001839400000000, 0.0000161800000000, -0.0001970000000000 ] - [ 0.0000006100000000, -0.0015357700000000, -0.0014766700000000 ] - [ -0.0002536300000000, -0.0000641800000000, 0.0003796100000000 ] - [ -0.0002197100000000, 0.0000980600000000, 0.0002682500000000 ] - [ -0.0002495700000000, 0.0004067600000000, -0.0001393500000000 ] - [ 0.0001113000000000, 0.0001621800000000, 0.0001017100000000 ] - [ -0.0003742400000000, 0.0002624500000000, -0.0000981300000000 ] - [ 0.0003301600000000, 0.0001748300000000, -0.0001193800000000 ] - [ 0.0001581400000000, -0.0003692900000000, 0.0006881100000000 ] - [ -0.0042287900000000, -0.0006429200000000, 0.0019673500000000 ] - [ -0.0004329400000000, -0.0013161600000000, -0.0006640500000000 ] - [ -0.0003834600000000, 0.0002222500000000, -0.0000688000000000 ] - [ -0.0029892400000000, 0.0014966700000000, -0.0013654400000000 ] - [ -0.0000402900000000, -0.0001004900000000, -0.0002041100000000 ] - [ -0.0014831600000000, 0.0019620000000000, -0.0009069300000000 ] - [ -0.0001102700000000, 0.0000862700000000, 0.0003365900000000 ] - [ 0.0004782100000000, -0.0005066600000000, 0.0001739500000000 ] - [ 0.0000631900000000, 0.0001306500000000, 0.0001104400000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002634400000000, -0.0006057300000000, 0.0004084900000000 ] - [ -0.0006881500000000, -0.0001833800000000, 0.0001047900000000 ] - [ -0.0008468400000000, 0.0005419900000000, 0.0001617700000000 ] - [ 0.0000638300000000, 0.0000710000000000, 0.0001103500000000 ] - [ -0.0002519800000000, 0.0002240400000000, -0.0001524900000000 ] - [ 0.0001233700000000, 0.0001432500000000, -0.0002102000000000 ] - [ 0.0003569400000000, 0.0003704000000000, 0.0004393900000000 ] - [ -0.0003570200000000, -0.0000947700000000, -0.0003825700000000 ] - [ 0.0023210000000000, 0.0035027400000000, 0.0034507500000000 ] - [ -0.0002799700000000, -0.0003690100000000, 0.0004494700000000 ] - [ 0.0003054600000000, -0.0000672600000000, 0.0002351800000000 ] - [ -0.0017332900000000, 0.0008093800000000, -0.0014211500000000 ] - [ 0.0009103400000000, -0.0007825500000000, 0.0010554900000000 ] - [ 0.0003522900000000, -0.0003098700000000, -0.0002802700000000 ] - [ 0.0001647200000000, -0.0002641400000000, 0.0000888000000000 ] - [ -0.0004074200000000, -0.0000361600000000, 0.0000260000000000 ] - [ 0.0004941500000000, 0.0003504000000000, -0.0002515100000000 ] - [ 0.0008021100000000, 0.0001073300000000, 0.0002868200000000 ] - [ -0.0001272700000000, -0.0000142500000000, -0.0009010900000000 ] - [ 0.0002328200000000, 0.0000734700000000, -0.0003955700000000 ] - [ 0.0417489400000000, 0.0163927600000000, -0.0284210100000000 ] - [ -0.0000591800000000, 0.0004420100000000, 0.0003119500000000 ] - [ 0.0007351200000000, 0.0000347900000000, -0.0001500300000000 ] - [ 0.0136226700000000, -0.0124827000000000, 0.0188135800000000 ] - [ -0.0002775000000000, -0.0005088700000000, 0.0003064300000000 ] - [ -0.0006868300000000, 0.0003375400000000, -0.0003954400000000 ] - [ -0.0000129700000000, 0.0000381500000000, -0.0002842500000000 ] - [ -0.0004495700000000, 0.0003278200000000, -0.0000938100000000 ] - [ -0.0002271500000000, -0.0006145000000000, 0.0002677700000000 ] - [ -0.0002430900000000, 0.0002597300000000, 0.0001517100000000 ] - [ 0.0002978900000000, 0.0000514900000000, 0.0007183600000000 ] - [ 0.0283598700000000, -0.0290875100000000, -0.0109117700000000 ] - [ -0.0023931300000000, -0.0007372100000000, -0.0003558500000000 ] - [ 0.0001558700000000, 0.0017299600000000, -0.0018056400000000 ] - [ -0.0009246500000000, 0.0005387700000000, 0.0015154600000000 ] - [ 0.0011668800000000, -0.0012595300000000, 0.0000396000000000 ] - [ -0.1380585600000000, -0.0064761300000000, -0.0055329300000000 ] - [ -0.0000295700000000, -0.0000795200000000, -0.0001147200000000 ] - [ -0.0007772900000000, -0.0007671800000000, -0.0007650000000000 ] - [ 0.0003345800000000, 0.0003168200000000, -0.0002969700000000 ] - [ -0.0005251200000000, 0.0002979700000000, 0.0003345100000000 ] - [ 0.0427722700000000, 0.0268301300000000, 0.0280210200000000 ] - [ 0.0005483400000000, -0.0005627800000000, 0.0005386600000000 ] - [ -0.0019613200000000, 0.0000056000000000, -0.0013796100000000 ] - [ 0.0010522300000000, 0.0008020100000000, -0.0005019500000000 ] - [ 0.0003575200000000, -0.0003345200000000, 0.0003187100000000 ] - [ -0.0004991900000000, 0.0005918200000000, 0.0005498200000000 ] - [ 0.0004506400000000, 0.0005374100000000, -0.0006100300000000 ] - [ 0.0000248700000000, -0.0002373000000000, 0.0001661300000000 ] - [ 0.0000357700000000, 0.0002552500000000, 0.0001655600000000 ] - [ 0.0003243200000000, 0.0004146200000000, -0.0000741100000000 ] - [ 0.0004005400000000, -0.0000430900000000, -0.0001861700000000 ] - [ 0.0000774200000000, 0.0001908100000000, 0.0003248400000000 ] - [ 0.0029920200000000, -0.0034444700000000, -0.0022272100000000 ] - [ 0.0016827300000000, 0.0004509300000000, 0.0002286600000000 ] - [ 0.0010795000000000, -0.0010808600000000, 0.0013745100000000 ] - [ 0.0000577500000000, 0.0000325100000000, -0.0000230700000000 ] - [ -0.0001978400000000, 0.0009467900000000, 0.0002530600000000 ] - [ -0.0002168900000000, 0.0002140300000000, 0.0000271300000000 ] - [ 0.0003026500000000, 0.0001709600000000, -0.0002524700000000 ] - [ 0.0006321200000000, 0.0002079000000000, -0.0001140100000000 ] - [ 0.0002492400000000, 0.0003769500000000, -0.0000532200000000 ] - [ 0.0006875000000000, 0.0002617400000000, 0.0014478600000000 ] - [ 0.0003555300000000, 0.0000821100000000, 0.0003871500000000 ] - [ 0.0001767500000000, 0.0001056000000000, -0.0002151400000000 ] - [ 0.0002190700000000, 0.0003011500000000, -0.0001650200000000 ] - [ 0.0003290000000000, 0.0003197100000000, -0.0003407800000000 ] - [ 0.0037707700000000, 0.0014432500000000, -0.0035280600000000 ] - [ 0.0002369600000000, -0.0001079500000000, 0.0002540700000000 ] - [ 0.0000578400000000, -0.0002827400000000, 0.0002998600000000 ] - [ 0.0003713500000000, -0.0008792000000000, -0.0010169700000000 ] - [ 0.0001748400000000, 0.0002100900000000, 0.0001763300000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003179700000000, 0.0000248700000000, 0.0001720200000000 ] - [ 0.0001028900000000, -0.0003969000000000, -0.0006875100000000 ] - [ 0.0002547800000000, 0.0000354300000000, 0.0004201300000000 ] - [ 0.0005197900000000, 0.0005105100000000, -0.0006886900000000 ] - [ -0.0007835800000000, -0.0000923700000000, -0.0004594000000000 ] - [ 0.0001952600000000, 0.0001761800000000, -0.0002499100000000 ] - [ 0.0004307100000000, 0.0004150600000000, 0.0003477400000000 ] - [ 0.0000379700000000, -0.0002271800000000, -0.0000790100000000 ] - [ -0.0026980000000000, -0.0032376300000000, -0.0030502600000000 ] - [ 0.0001485300000000, -0.0002363000000000, 0.0005829700000000 ] - [ 0.0000168500000000, -0.0002528600000000, 0.0002261200000000 ] - [ 0.0021806900000000, -0.0011335900000000, 0.0017542400000000 ] - [ -0.0006218400000000, 0.0012096200000000, -0.0013748400000000 ] - [ 0.0004301600000000, -0.0004724500000000, -0.0004980300000000 ] - [ 0.0001552800000000, -0.0001961100000000, 0.0002297100000000 ] - [ 0.0000840800000000, -0.0004252400000000, -0.0003468000000000 ] - [ 0.0001205600000000, 0.0006730400000000, 0.0003794000000000 ] - [ 0.0002380400000000, 0.0000298500000000, 0.0003188200000000 ] - [ -0.0003363700000000, -0.0003109400000000, 0.0005773800000000 ] - [ -0.0000904900000000, -0.0006740900000000, -0.0006289600000000 ] - [ -0.0418598400000000, -0.0158813600000000, 0.0280331400000000 ] - [ -0.0002604700000000, 0.0000201600000000, 0.0000055900000000 ] - [ 0.0002954000000000, -0.0001670800000000, -0.0004564300000000 ] - [ -0.0137494900000000, 0.0129458300000000, -0.0196816500000000 ] - [ -0.0003324100000000, -0.0005235500000000, -0.0001727200000000 ] - [ -0.0000961000000000, 0.0004480300000000, -0.0003905200000000 ] - [ 0.0004742100000000, 0.0002826600000000, -0.0000353300000000 ] - [ -0.0001547600000000, 0.0007058000000000, -0.0000369900000000 ] - [ -0.0005614900000000, -0.0001645700000000, 0.0005204800000000 ] - [ -0.0002162900000000, 0.0000583000000000, 0.0001697700000000 ] - [ -0.0001651000000000, 0.0005582400000000, 0.0003114700000000 ] - [ -0.0280941500000000, 0.0287361800000000, 0.0110866600000000 ] - [ 0.0021897900000000, 0.0008967500000000, 0.0005570400000000 ] - [ 0.0001093100000000, -0.0018518400000000, 0.0019162200000000 ] - [ -0.0006095100000000, 0.0010165800000000, 0.0000017900000000 ] - [ 0.0003543300000000, -0.0002739300000000, 0.0015167700000000 ] - [ 0.1372221500000000, 0.0053534800000000, 0.0062829000000000 ] - [ -0.0001431200000000, -0.0000931800000000, -0.0000578300000000 ] - [ -0.0007618700000000, -0.0007716800000000, -0.0007745200000000 ] - [ 0.0003699700000000, 0.0003868400000000, -0.0004083500000000 ] - [ -0.0001811000000000, 0.0004095800000000, 0.0003711700000000 ] - [ -0.0443570000000000, -0.0287097000000000, -0.0300263800000000 ] - [ 0.0005670500000000, -0.0005511700000000, 0.0005794900000000 ] - [ 0.0021561200000000, 0.0002210000000000, 0.0012348600000000 ] - [ 0.0004948800000000, 0.0007271200000000, -0.0010398400000000 ] - [ 0.0003475100000000, -0.0003710000000000, 0.0003887000000000 ] - [ -0.0006139300000000, 0.0005254000000000, 0.0005661400000000 ] - [ 0.0006645500000000, 0.0005777500000000, -0.0005050000000000 ] - [ -0.0000970100000000, 0.0001310500000000, 0.0002655200000000 ] - [ -0.0000845100000000, 0.0002328900000000, 0.0003992000000000 ] - [ -0.0007453100000000, -0.0004726600000000, 0.0001827900000000 ] - [ 0.0001640800000000, 0.0000923300000000, -0.0003019600000000 ] - [ -0.0001784800000000, -0.0006155100000000, -0.0002500800000000 ] - [ -0.0035416000000000, 0.0033677600000000, 0.0017230400000000 ] - [ -0.0017411100000000, -0.0003341800000000, -0.0006558600000000 ] - [ -0.0015273300000000, 0.0004973100000000, -0.0014126100000000 ] - [ -0.0005003900000000, 0.0000494000000000, -0.0000901100000000 ] - [ -0.0003701700000000, -0.0009091000000000, 0.0002354900000000 ] - [ -0.0002678400000000, 0.0003525500000000, 0.0000217200000000 ] - [ 0.0001259500000000, -0.0000898600000000, 0.0003529400000000 ] - [ -0.0005191700000000, 0.0002249300000000, 0.0001868400000000 ] - [ 0.0002357600000000, 0.0001877000000000, 0.0000054300000000 ] - [ -0.0005898600000000, -0.0006918300000000, -0.0015388400000000 ] - [ -0.0003176000000000, 0.0004075700000000, -0.0009605400000000 ] - [ 0.0002545400000000, -0.0001832600000000, 0.0001093600000000 ] - [ -0.0003262000000000, 0.0001288800000000, 0.0000879700000000 ] - [ -0.0002556000000000, -0.0004215600000000, -0.0000865100000000 ] - [ -0.0038466300000000, -0.0019489600000000, 0.0030038100000000 ] - [ 0.0003277400000000, 0.0000618800000000, 0.0002309000000000 ] - [ -0.0000089500000000, -0.0002034200000000, 0.0002655100000000 ] - [ 0.0001160500000000, 0.0003129100000000, 0.0010714000000000 ] - [ -0.0000983000000000, -0.0001063500000000, 0.0002528100000000 ]- atom: 42 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002261600000000, 0.0001020700000000, -0.0002029600000000 ] - [ 0.0000417800000000, -0.0003281500000000, -0.0005839000000000 ] - [ -0.0003645000000000, 0.0002974300000000, 0.0003028400000000 ] - [ 0.0003391400000000, 0.0007845600000000, -0.0002019300000000 ] - [ -0.0007521300000000, -0.0002123000000000, -0.0005112400000000 ] - [ 0.0001871200000000, 0.0001351400000000, -0.0002419900000000 ] - [ 0.0004112200000000, 0.0003565300000000, 0.0004160800000000 ] - [ -0.0000099500000000, 0.0000701600000000, -0.0001122600000000 ] - [ 0.0653997400000000, -0.0031298800000000, -0.0234965700000000 ] - [ -0.0000089100000000, -0.0002697300000000, 0.0005227400000000 ] - [ 0.0005835100000000, 0.0000826000000000, -0.0000480900000000 ] - [ 0.0174904800000000, -0.0218543900000000, 0.0011139900000000 ] - [ 0.0071500200000000, 0.0008337700000000, -0.0010374000000000 ] - [ 0.0003485700000000, -0.0005467600000000, -0.0000397100000000 ] - [ 0.0001195600000000, -0.0002644500000000, 0.0001492200000000 ] - [ 0.0000594200000000, -0.0001921600000000, -0.0002934900000000 ] - [ 0.0003057100000000, 0.0003307100000000, -0.0000284900000000 ] - [ 0.0006648400000000, 0.0001804600000000, 0.0003280400000000 ] - [ -0.0003761100000000, -0.0002399900000000, 0.0000889000000000 ] - [ -0.0000131800000000, -0.0002350400000000, -0.0002026700000000 ] - [ 0.0024238100000000, 0.0020604300000000, 0.0034670900000000 ] - [ -0.0001966500000000, 0.0000815300000000, 0.0004287900000000 ] - [ 0.0004463800000000, -0.0000633100000000, -0.0002665900000000 ] - [ 0.0021687300000000, 0.0004061100000000, 0.0006288300000000 ] - [ -0.0003033500000000, -0.0005929700000000, -0.0000193900000000 ] - [ -0.0004917200000000, 0.0004784600000000, -0.0004734500000000 ] - [ 0.0001744500000000, 0.0000983300000000, -0.0002626700000000 ] - [ -0.0003603200000000, 0.0004284100000000, -0.0001544800000000 ] - [ 0.0002011500000000, -0.0006240100000000, -0.0000528800000000 ] - [ -0.0002298200000000, 0.0001195400000000, 0.0001547400000000 ] - [ 0.0000820100000000, 0.0001653800000000, 0.0007685200000000 ] - [ -0.0033523900000000, -0.0006343600000000, -0.0001184600000000 ] - [ -0.0003174200000000, 0.0000868400000000, 0.0000610900000000 ] - [ 0.0005531900000000, -0.0001438200000000, -0.0008198800000000 ] - [ -0.0038813500000000, 0.0008429800000000, 0.0001986900000000 ] - [ 0.0007933900000000, -0.0004011500000000, 0.0003255300000000 ] - [ 0.0434228200000000, 0.0290955600000000, 0.0278696200000000 ] - [ -0.0000641200000000, -0.0000836000000000, -0.0000793900000000 ] - [ -0.0007741500000000, -0.0007599100000000, -0.0007666600000000 ] - [ 0.0002446700000000, 0.0003306400000000, -0.0003857800000000 ] - [ -0.0002951400000000, 0.0004036800000000, 0.0003570700000000 ] - [ -0.1400139900000000, -0.0072938400000000, -0.0081535200000000 ] - [ 0.0005958800000000, -0.0005639100000000, 0.0005449800000000 ] - [ 0.0004503700000000, 0.0003328900000000, 0.0000132200000000 ] - [ -0.0022995200000000, -0.0009726100000000, -0.0009260700000000 ] - [ 0.0003424400000000, -0.0003435700000000, 0.0003322400000000 ] - [ -0.0006893100000000, 0.0004023900000000, 0.0005644400000000 ] - [ 0.0006526800000000, 0.0005440300000000, -0.0004034000000000 ] - [ -0.0000269300000000, -0.0000454400000000, 0.0002043100000000 ] - [ -0.0000037200000000, 0.0002756800000000, 0.0003596300000000 ] - [ -0.0001130200000000, 0.0004297700000000, 0.0003003700000000 ] - [ 0.0001992000000000, 0.0000565900000000, -0.0003003500000000 ] - [ 0.0001483900000000, -0.0001285000000000, -0.0002342600000000 ] - [ 0.0017197600000000, 0.0001260200000000, 0.0008956300000000 ] - [ 0.0003917800000000, 0.0000244100000000, 0.0001817700000000 ] - [ -0.0001754500000000, -0.0005414400000000, 0.0003792100000000 ] - [ 0.0002818200000000, -0.0005001900000000, 0.0000619800000000 ] - [ 0.0013149700000000, 0.0010094000000000, -0.0000791500000000 ] - [ -0.0002581800000000, 0.0003261000000000, 0.0000336100000000 ] - [ 0.0001443600000000, 0.0000389600000000, -0.0000388900000000 ] - [ 0.0001871000000000, 0.0003638100000000, -0.0000253000000000 ] - [ 0.0002388400000000, 0.0002956700000000, -0.0001897200000000 ] - [ -0.0002681700000000, -0.0005592100000000, -0.0006434700000000 ] - [ 0.0028208100000000, 0.0001262100000000, 0.0010548600000000 ] - [ 0.0002689900000000, -0.0000095500000000, -0.0000327100000000 ] - [ -0.0000675500000000, 0.0001709200000000, 0.0000042200000000 ] - [ 0.0014511600000000, -0.0003771700000000, -0.0005899500000000 ] - [ 0.0007285400000000, 0.0001953000000000, -0.0010018900000000 ] - [ 0.0003068800000000, 0.0002253600000000, 0.0001715700000000 ] - [ -0.0000238800000000, -0.0001660400000000, 0.0003413800000000 ] - [ -0.0004928800000000, -0.0004387300000000, 0.0002346400000000 ] - [ 0.0001419700000000, -0.0001986200000000, 0.0001591600000000 ]- atom: 42 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003590300000000, -0.0006939700000000, 0.0007879600000000 ] - [ -0.0006276200000000, -0.0002594400000000, 0.0000000200000000 ] - [ -0.0002137000000000, 0.0002857200000000, 0.0002760600000000 ] - [ 0.0002440400000000, -0.0001970700000000, -0.0003781900000000 ] - [ -0.0002765500000000, 0.0003474500000000, -0.0000926600000000 ] - [ 0.0001315500000000, 0.0001848800000000, -0.0002182200000000 ] - [ 0.0003750400000000, 0.0004294900000000, 0.0003697900000000 ] - [ -0.0003039800000000, -0.0003878500000000, -0.0003463100000000 ] - [ -0.0682183200000000, 0.0035191600000000, 0.0250312000000000 ] - [ -0.0001238600000000, -0.0003373100000000, 0.0005093800000000 ] - [ -0.0002673900000000, -0.0004007100000000, 0.0005100000000000 ] - [ -0.0171640500000000, 0.0213396800000000, -0.0007410100000000 ] - [ -0.0068962500000000, -0.0004524600000000, 0.0009947600000000 ] - [ 0.0004394500000000, -0.0002390700000000, -0.0007470000000000 ] - [ 0.0002006800000000, -0.0001956300000000, 0.0001691500000000 ] - [ -0.0003947300000000, -0.0002698200000000, -0.0000281100000000 ] - [ 0.0003008200000000, 0.0006981800000000, 0.0001606600000000 ] - [ 0.0003662900000000, -0.0000468300000000, 0.0002774000000000 ] - [ -0.0000828400000000, -0.0000796800000000, -0.0004083500000000 ] - [ 0.0001481100000000, -0.0003693300000000, -0.0008251400000000 ] - [ -0.0034230700000000, -0.0021463300000000, -0.0028288100000000 ] - [ -0.0001237100000000, 0.0003768500000000, -0.0001097500000000 ] - [ 0.0005820600000000, -0.0000722400000000, -0.0003406600000000 ] - [ -0.0022828000000000, 0.0002187300000000, -0.0016489800000000 ] - [ -0.0003021200000000, -0.0004374700000000, 0.0001499800000000 ] - [ -0.0002982300000000, 0.0003093900000000, -0.0003115300000000 ] - [ 0.0002724100000000, 0.0002244500000000, -0.0000531500000000 ] - [ -0.0002475500000000, 0.0006030800000000, 0.0000215800000000 ] - [ -0.0009876300000000, -0.0001661600000000, 0.0008405700000000 ] - [ -0.0002307100000000, 0.0001991900000000, 0.0001655700000000 ] - [ 0.0000498200000000, 0.0004416700000000, 0.0002609300000000 ] - [ 0.0039789400000000, -0.0003857200000000, 0.0000005300000000 ] - [ 0.0001445000000000, 0.0000798800000000, 0.0001161800000000 ] - [ -0.0003648800000000, -0.0000280400000000, 0.0009779200000000 ] - [ 0.0023467600000000, 0.0007005600000000, 0.0013287300000000 ] - [ 0.0006024300000000, -0.0011448800000000, 0.0012928400000000 ] - [ -0.0437058100000000, -0.0289517300000000, -0.0276718400000000 ] - [ -0.0001077700000000, -0.0000880600000000, -0.0000927100000000 ] - [ -0.0007650700000000, -0.0007795200000000, -0.0007727000000000 ] - [ 0.0004589900000000, 0.0003718600000000, -0.0003196300000000 ] - [ -0.0004102300000000, 0.0002991800000000, 0.0003460000000000 ] - [ 0.1412684300000000, 0.0054801600000000, 0.0046050000000000 ] - [ 0.0005207400000000, -0.0005504300000000, 0.0005718600000000 ] - [ -0.0002889000000000, -0.0001473500000000, -0.0001837600000000 ] - [ 0.0038321100000000, 0.0024786200000000, -0.0006219600000000 ] - [ 0.0003615200000000, -0.0003601500000000, 0.0003729200000000 ] - [ -0.0004229100000000, 0.0007114200000000, 0.0005510200000000 ] - [ 0.0004628500000000, 0.0005708800000000, -0.0007122600000000 ] - [ -0.0000492200000000, -0.0000591000000000, 0.0002267400000000 ] - [ -0.0000475900000000, 0.0002100100000000, 0.0002073500000000 ] - [ -0.0003169000000000, -0.0004937600000000, -0.0001934500000000 ] - [ 0.0003672300000000, -0.0000068800000000, -0.0001847600000000 ] - [ -0.0002539600000000, -0.0003042500000000, 0.0003107300000000 ] - [ -0.0022550100000000, -0.0001786400000000, -0.0013722600000000 ] - [ -0.0004652100000000, 0.0000842600000000, -0.0006084300000000 ] - [ -0.0003133700000000, -0.0000253000000000, -0.0004292200000000 ] - [ -0.0007152900000000, 0.0005822600000000, -0.0001629600000000 ] - [ -0.0019021600000000, -0.0009824700000000, 0.0005671400000000 ] - [ -0.0002260300000000, 0.0002406200000000, 0.0000158500000000 ] - [ 0.0002869900000000, 0.0000369900000000, 0.0001433400000000 ] - [ -0.0000809100000000, 0.0000680700000000, 0.0001007300000000 ] - [ 0.0002490400000000, 0.0002693300000000, 0.0001402000000000 ] - [ 0.0003744400000000, 0.0001309300000000, 0.0005759600000000 ] - [ -0.0028012300000000, 0.0003589100000000, -0.0016419900000000 ] - [ 0.0001616400000000, -0.0000647800000000, -0.0000743700000000 ] - [ -0.0000361500000000, 0.0002593700000000, -0.0000805500000000 ] - [ -0.0013639500000000, 0.0002689200000000, 0.0001534800000000 ] - [ -0.0007717500000000, -0.0006829100000000, 0.0004149500000000 ] - [ 0.0002597300000000, -0.0002761700000000, 0.0003140000000000 ] - [ 0.0000731200000000, -0.0003187200000000, 0.0002249100000000 ] - [ 0.0009767000000000, -0.0001074500000000, -0.0001553600000000 ] - [ -0.0000660400000000, 0.0003075100000000, 0.0002727100000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005359400000000, -0.0003807300000000, 0.0001418600000000 ] - [ -0.0005085300000000, -0.0001877000000000, -0.0004115600000000 ] - [ 0.0029331800000000, 0.0038442200000000, 0.0014012300000000 ] - [ -0.0005871500000000, -0.0002804300000000, -0.0002762300000000 ] - [ -0.0002509800000000, 0.0001908000000000, 0.0000743900000000 ] - [ -0.0005371300000000, 0.0001746700000000, -0.0003954800000000 ] - [ 0.0000744800000000, 0.0003430400000000, 0.0001994000000000 ] - [ -0.0011301000000000, 0.0002610300000000, -0.0004081000000000 ] - [ 0.0000495000000000, -0.0001081500000000, 0.0003615100000000 ] - [ 0.0038805300000000, -0.0016640200000000, -0.0001342100000000 ] - [ 0.0003338300000000, -0.0001975400000000, 0.0000038100000000 ] - [ 0.0004387900000000, -0.0005575300000000, 0.0002321700000000 ] - [ 0.0006165000000000, 0.0003317400000000, 0.0000240800000000 ] - [ 0.0004329400000000, -0.0004808300000000, -0.0004310200000000 ] - [ 0.0003753900000000, -0.0003785700000000, 0.0002545200000000 ] - [ -0.0001552200000000, -0.0002409200000000, -0.0002016100000000 ] - [ -0.0001789400000000, 0.0006414100000000, -0.0001032200000000 ] - [ 0.0003432000000000, -0.0000844700000000, 0.0002533100000000 ] - [ -0.0000280400000000, 0.0002502800000000, 0.0000385400000000 ] - [ -0.0004112300000000, -0.0005520500000000, -0.0003786000000000 ] - [ -0.0013292400000000, 0.0004114700000000, -0.0002930200000000 ] - [ -0.0008807800000000, 0.0004949200000000, -0.0006087800000000 ] - [ 0.0011074800000000, -0.0007247400000000, 0.0005934200000000 ] - [ -0.0001485300000000, 0.0002739300000000, -0.0006497000000000 ] - [ -0.0003719900000000, -0.0006898300000000, 0.0001187200000000 ] - [ -0.0004740400000000, 0.0004586100000000, -0.0003585600000000 ] - [ 0.0003023000000000, 0.0001982100000000, -0.0000146700000000 ] - [ -0.0006524500000000, 0.0010757100000000, 0.0002151400000000 ] - [ -0.0005351900000000, -0.0004566000000000, -0.0000716400000000 ] - [ -0.0002565600000000, 0.0002302100000000, -0.0001949700000000 ] - [ 0.0001982800000000, 0.0004345500000000, 0.0003935400000000 ] - [ 0.0004786100000000, -0.0003567500000000, -0.0000975900000000 ] - [ -0.0000621400000000, 0.0001418900000000, 0.0001216700000000 ] - [ 0.0003180300000000, -0.0001086300000000, 0.0002192700000000 ] - [ -0.0009849300000000, 0.0009038300000000, 0.0008704300000000 ] - [ 0.0007437700000000, -0.0007390600000000, 0.0007907900000000 ] - [ -0.0002919700000000, -0.0004798400000000, -0.0002077700000000 ] - [ 0.0017947700000000, -0.0031600700000000, 0.0009663500000000 ] - [ -0.0006241100000000, -0.0007464400000000, -0.0006449200000000 ] - [ 0.0004886000000000, 0.0002038200000000, -0.0004819500000000 ] - [ 0.0013410900000000, -0.0011310900000000, -0.0000785500000000 ] - [ -0.0005465800000000, -0.0005148900000000, -0.0005295700000000 ] - [ 0.0019825700000000, -0.0002828900000000, 0.0000071900000000 ] - [ 0.0001282500000000, 0.0000610800000000, 0.0001881500000000 ] - [ 0.0038368300000000, 0.0015090600000000, 0.0005120600000000 ] - [ 0.0006469600000000, -0.0006438900000000, 0.0003448200000000 ] - [ -0.0001311100000000, 0.0011621300000000, 0.0001005900000000 ] - [ 0.0006608800000000, 0.0004940100000000, -0.0005586500000000 ] - [ -0.0208781500000000, 0.0010002700000000, -0.0026668300000000 ] - [ 0.0015716700000000, 0.0001122500000000, 0.0005066400000000 ] - [ -0.0000318000000000, -0.0001999400000000, 0.0001070800000000 ] - [ 0.0005441000000000, -0.0002248300000000, -0.0001099700000000 ] - [ -0.0002667500000000, -0.0000564200000000, 0.0001998000000000 ] - [ -0.0000396700000000, 0.0003926400000000, -0.0001625900000000 ] - [ 0.0000608800000000, 0.0000442500000000, -0.0001861300000000 ] - [ 0.0024275400000000, -0.0045507600000000, 0.0003377400000000 ] - [ -0.0000969600000000, 0.0013300100000000, -0.0006705900000000 ] - [ -0.0005493700000000, -0.0000737900000000, 0.0000656200000000 ] - [ -0.0001712500000000, 0.0003168400000000, -0.0000064300000000 ] - [ 0.0003449700000000, 0.0000780500000000, -0.0000252900000000 ] - [ 0.0019571800000000, 0.0024580500000000, 0.0013196800000000 ] - [ 0.0002030900000000, 0.0003155200000000, 0.0000602300000000 ] - [ 0.0001423900000000, -0.0002391300000000, -0.0000775900000000 ] - [ 0.0001936600000000, 0.0011112400000000, -0.0002419500000000 ] - [ -0.0000590100000000, 0.0000759900000000, 0.0001330200000000 ] - [ 0.0009470000000000, -0.0003266700000000, 0.0000764400000000 ] - [ 0.0002726700000000, 0.0001157200000000, -0.0002532200000000 ] - [ -0.0001608000000000, -0.0002818000000000, -0.0002143400000000 ] - [ -0.0000196400000000, -0.0002525400000000, 0.0006626000000000 ] - [ 0.0003434500000000, -0.0002097300000000, 0.0001308400000000 ] - [ 0.0003630200000000, 0.0000635400000000, -0.0000853800000000 ] - [ -0.0000639800000000, 0.0000583100000000, 0.0002040200000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000482300000000, -0.0002041200000000, 0.0004385700000000 ] - [ -0.0000747900000000, -0.0003924500000000, -0.0001701900000000 ] - [ -0.0035276800000000, -0.0033052600000000, -0.0008128400000000 ] - [ 0.0011670500000000, 0.0008575800000000, -0.0003021900000000 ] - [ -0.0007826500000000, -0.0000544400000000, -0.0006746700000000 ] - [ 0.0008485500000000, 0.0001433200000000, -0.0000700800000000 ] - [ 0.0007088700000000, 0.0004420000000000, 0.0005844000000000 ] - [ 0.0008047100000000, -0.0005731700000000, -0.0000460400000000 ] - [ -0.0003666500000000, 0.0004276000000000, 0.0001028800000000 ] - [ -0.0042254800000000, 0.0012152300000000, 0.0011959800000000 ] - [ -0.0000148200000000, -0.0001253400000000, 0.0004494100000000 ] - [ 0.0000256900000000, 0.0002344500000000, 0.0000904800000000 ] - [ -0.0002859700000000, 0.0001268000000000, -0.0003399700000000 ] - [ 0.0003554900000000, -0.0003077500000000, -0.0003570000000000 ] - [ -0.0000571000000000, -0.0000773000000000, 0.0000616400000000 ] - [ -0.0001645400000000, -0.0002200200000000, -0.0001178100000000 ] - [ 0.0007836400000000, 0.0003920200000000, 0.0002377100000000 ] - [ 0.0006877500000000, 0.0002159700000000, 0.0003536800000000 ] - [ -0.0004256900000000, -0.0005649600000000, -0.0003612300000000 ] - [ 0.0005430100000000, -0.0000525600000000, -0.0006523500000000 ] - [ 0.0002945100000000, -0.0005418500000000, 0.0008944300000000 ] - [ 0.0006529100000000, -0.0000037000000000, 0.0008911400000000 ] - [ -0.0000764200000000, 0.0006007000000000, -0.0012016300000000 ] - [ 0.0000158700000000, 0.0003320700000000, -0.0003833100000000 ] - [ -0.0002334300000000, -0.0003425500000000, 0.0000132900000000 ] - [ -0.0003154500000000, 0.0003270100000000, -0.0004280600000000 ] - [ 0.0001561000000000, 0.0001168100000000, -0.0003058600000000 ] - [ 0.0000433500000000, -0.0000529000000000, -0.0003604900000000 ] - [ -0.0002426800000000, -0.0003269300000000, 0.0008729700000000 ] - [ -0.0002061000000000, 0.0000908200000000, 0.0005168300000000 ] - [ -0.0000617700000000, 0.0001775300000000, 0.0006344100000000 ] - [ 0.0001322100000000, -0.0006740600000000, -0.0000339600000000 ] - [ -0.0001109700000000, 0.0000320300000000, 0.0000524400000000 ] - [ -0.0001438800000000, -0.0000655700000000, -0.0000461000000000 ] - [ -0.0005570300000000, 0.0006376500000000, 0.0006711300000000 ] - [ 0.0007955700000000, -0.0007998900000000, 0.0007484400000000 ] - [ -0.0004131800000000, -0.0002267900000000, -0.0004964200000000 ] - [ -0.0019792000000000, 0.0030217400000000, -0.0011523400000000 ] - [ -0.0009127700000000, -0.0007936200000000, -0.0008927900000000 ] - [ 0.0002158800000000, 0.0005044100000000, -0.0002211800000000 ] - [ -0.0020824700000000, 0.0018555300000000, 0.0008090400000000 ] - [ -0.0005684900000000, -0.0005996500000000, -0.0005847300000000 ] - [ -0.0008327300000000, -0.0008279600000000, 0.0010897500000000 ] - [ 0.0000449200000000, 0.0001093200000000, -0.0003595800000000 ] - [ -0.0022405900000000, 0.0000562100000000, -0.0020217500000000 ] - [ 0.0000627400000000, -0.0000689400000000, 0.0003614800000000 ] - [ -0.0009874300000000, -0.0000572600000000, 0.0010243200000000 ] - [ 0.0004530100000000, 0.0006200900000000, -0.0005567100000000 ] - [ 0.0208385000000000, -0.0012578100000000, 0.0030673400000000 ] - [ -0.0016028800000000, 0.0003690400000000, 0.0000597900000000 ] - [ -0.0003985300000000, 0.0001218900000000, 0.0000007100000000 ] - [ 0.0000211400000000, 0.0002710700000000, -0.0003759200000000 ] - [ 0.0001580700000000, -0.0003735400000000, -0.0001220400000000 ] - [ -0.0005241100000000, -0.0004335000000000, -0.0003217700000000 ] - [ -0.0001364200000000, 0.0000619700000000, -0.0002439800000000 ] - [ -0.0028742500000000, 0.0039165900000000, -0.0003745900000000 ] - [ -0.0003255000000000, -0.0012594900000000, 0.0005518300000000 ] - [ -0.0000156500000000, 0.0001177200000000, 0.0004170100000000 ] - [ -0.0003122900000000, 0.0002478900000000, 0.0000535200000000 ] - [ 0.0000866600000000, -0.0000014300000000, 0.0001303100000000 ] - [ -0.0018799000000000, -0.0020728900000000, -0.0012700900000000 ] - [ 0.0002833400000000, 0.0002519200000000, -0.0001070800000000 ] - [ -0.0000368700000000, -0.0001923800000000, 0.0000018800000000 ] - [ -0.0001327900000000, -0.0005832900000000, -0.0003210800000000 ] - [ 0.0004919700000000, -0.0001548300000000, -0.0002376400000000 ] - [ -0.0010545100000000, 0.0007648000000000, -0.0001544600000000 ] - [ -0.0001981100000000, -0.0002193700000000, -0.0001790900000000 ] - [ 0.0001121300000000, -0.0002039700000000, -0.0003496900000000 ] - [ 0.0005820000000000, 0.0002032500000000, -0.0001645700000000 ] - [ -0.0002971700000000, -0.0002757600000000, 0.0004361200000000 ] - [ 0.0001236800000000, -0.0006249100000000, 0.0001314900000000 ] - [ 0.0001413900000000, 0.0000491900000000, 0.0002268200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002859500000000, -0.0004860100000000, 0.0000862200000000 ] - [ -0.0002146400000000, -0.0000336100000000, -0.0003181900000000 ] - [ 0.0014452700000000, 0.0240550700000000, 0.0089737800000000 ] - [ 0.0002559400000000, -0.0000690500000000, -0.0002123600000000 ] - [ -0.0004548700000000, 0.0009912800000000, -0.0002265900000000 ] - [ 0.0000680400000000, 0.0000848100000000, -0.0002947100000000 ] - [ 0.0003987500000000, 0.0014924900000000, 0.0004030300000000 ] - [ -0.0006129100000000, 0.0000988500000000, -0.0002101600000000 ] - [ -0.0000155500000000, -0.0007938300000000, 0.0008159500000000 ] - [ -0.0006990900000000, -0.0002981000000000, 0.0011855000000000 ] - [ 0.0000844500000000, -0.0006791800000000, -0.0009378200000000 ] - [ 0.0000455000000000, -0.0008250700000000, -0.0000677800000000 ] - [ 0.0011813200000000, -0.0005549200000000, -0.0000080700000000 ] - [ 0.0005723800000000, -0.0008629400000000, -0.0006591000000000 ] - [ 0.0001339000000000, -0.0000958200000000, 0.0000213900000000 ] - [ -0.0001448400000000, -0.0002267400000000, -0.0002196500000000 ] - [ -0.0001026800000000, 0.0010166800000000, 0.0006815300000000 ] - [ 0.0006479300000000, -0.0000298700000000, 0.0003386900000000 ] - [ 0.0002882700000000, 0.0004320100000000, -0.0005449500000000 ] - [ -0.0004285900000000, -0.0006334100000000, -0.0007298200000000 ] - [ 0.0000469800000000, -0.0005299700000000, 0.0009040900000000 ] - [ -0.0020260200000000, 0.0004539700000000, 0.0002137900000000 ] - [ 0.0011383600000000, -0.0014131200000000, 0.0011815700000000 ] - [ 0.0001072200000000, 0.0001479000000000, -0.0006481800000000 ] - [ -0.0003998300000000, -0.0008719500000000, 0.0000558900000000 ] - [ -0.0007568300000000, 0.0001185200000000, -0.0001469400000000 ] - [ 0.0004776000000000, -0.0002884800000000, -0.0003791600000000 ] - [ -0.0013561100000000, -0.0022528600000000, -0.0018368600000000 ] - [ -0.0008858800000000, 0.0000360500000000, -0.0004464700000000 ] - [ -0.0004595700000000, 0.0002903000000000, -0.0003585400000000 ] - [ 0.0005831100000000, 0.0007501100000000, 0.0002463500000000 ] - [ 0.0005760200000000, -0.0003493100000000, 0.0003150000000000 ] - [ -0.0002404300000000, 0.0003098400000000, 0.0002573000000000 ] - [ 0.0001320400000000, 0.0000659700000000, -0.0001794300000000 ] - [ -0.0011240200000000, 0.0011891800000000, 0.0011947200000000 ] - [ 0.0006915600000000, -0.0004399100000000, 0.0007786100000000 ] - [ -0.0005357300000000, -0.0000811000000000, -0.0005146800000000 ] - [ -0.0027794800000000, 0.0039243000000000, -0.0020586600000000 ] - [ -0.0008066700000000, -0.0009812900000000, -0.0007213800000000 ] - [ 0.0005092900000000, 0.0009296900000000, -0.0000512000000000 ] - [ -0.0007464800000000, 0.0009900400000000, 0.0002206800000000 ] - [ -0.0005510200000000, -0.0005731600000000, -0.0005371000000000 ] - [ 0.0008771300000000, -0.0003581300000000, 0.0004466200000000 ] - [ 0.0000104100000000, -0.0001200100000000, -0.0001931900000000 ] - [ 0.0023219500000000, 0.0006644400000000, -0.0001678700000000 ] - [ -0.0000208300000000, -0.0002219200000000, 0.0003181800000000 ] - [ -0.0005260000000000, 0.0002383200000000, 0.0008051100000000 ] - [ 0.0003047700000000, 0.0006923900000000, -0.0004662700000000 ] - [ 0.0012862400000000, -0.0393730100000000, -0.0067607700000000 ] - [ 0.0004367500000000, -0.0000056400000000, 0.0001993100000000 ] - [ -0.0001757400000000, -0.0002495800000000, 0.0000105400000000 ] - [ 0.0001811500000000, -0.0000296700000000, -0.0002126100000000 ] - [ -0.0000099600000000, -0.0001041900000000, 0.0000900400000000 ] - [ -0.0003548700000000, 0.0004260600000000, -0.0000984300000000 ] - [ -0.0000293800000000, -0.0000821100000000, -0.0002663800000000 ] - [ -0.0037777700000000, 0.0024841100000000, -0.0004771200000000 ] - [ 0.0008483100000000, 0.0019372300000000, -0.0025888000000000 ] - [ -0.0009422800000000, 0.0022341300000000, 0.0019741200000000 ] - [ -0.0002858300000000, 0.0000197200000000, 0.0000841200000000 ] - [ 0.0000970800000000, 0.0001275700000000, -0.0000799700000000 ] - [ 0.0025966500000000, -0.0005461200000000, 0.0006492300000000 ] - [ 0.0001169200000000, 0.0005140000000000, -0.0000378800000000 ] - [ -0.0000810800000000, -0.0003590800000000, 0.0000395000000000 ] - [ 0.0020167200000000, 0.0064263900000000, 0.0001630200000000 ] - [ 0.0003889200000000, 0.0009632900000000, -0.0003569600000000 ] - [ -0.0003587500000000, 0.0010313800000000, 0.0001481200000000 ] - [ -0.0001281500000000, 0.0003971800000000, -0.0002932800000000 ] - [ 0.0000266900000000, -0.0000649100000000, -0.0003106100000000 ] - [ 0.0000268400000000, -0.0007921400000000, 0.0015712900000000 ] - [ 0.0001011300000000, -0.0002925200000000, 0.0003036100000000 ] - [ 0.0006818000000000, 0.0004657600000000, -0.0001114200000000 ] - [ 0.0000425600000000, -0.0000303100000000, 0.0000524600000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002948600000000, -0.0000956400000000, 0.0004925000000000 ] - [ -0.0003684600000000, -0.0005517400000000, -0.0002617800000000 ] - [ -0.0023289000000000, -0.0246491300000000, -0.0087992300000000 ] - [ 0.0003275600000000, 0.0006581000000000, -0.0003720400000000 ] - [ -0.0005840500000000, -0.0008633700000000, -0.0003693200000000 ] - [ 0.0002553600000000, 0.0002351800000000, -0.0001647700000000 ] - [ 0.0003862000000000, -0.0006991200000000, 0.0003825400000000 ] - [ 0.0002980600000000, -0.0004229300000000, -0.0002494300000000 ] - [ -0.0003042400000000, 0.0011132200000000, -0.0003572800000000 ] - [ 0.0004770500000000, -0.0002720800000000, -0.0001365700000000 ] - [ 0.0002330200000000, 0.0003609700000000, 0.0014088400000000 ] - [ 0.0004096000000000, 0.0005096800000000, 0.0003844900000000 ] - [ -0.0008698500000000, 0.0010178200000000, -0.0003133500000000 ] - [ 0.0002126200000000, 0.0000784100000000, -0.0001258300000000 ] - [ 0.0001866600000000, -0.0003651300000000, 0.0002991000000000 ] - [ -0.0001758700000000, -0.0002347700000000, -0.0000987900000000 ] - [ 0.0007089700000000, 0.0000102800000000, -0.0005503900000000 ] - [ 0.0003835400000000, 0.0001639000000000, 0.0002677400000000 ] - [ -0.0007491000000000, -0.0007587300000000, 0.0002217800000000 ] - [ 0.0005617400000000, 0.0000254600000000, -0.0003023600000000 ] - [ -0.0010817300000000, 0.0004005500000000, -0.0003027400000000 ] - [ 0.0017354400000000, 0.0000144200000000, 0.0000999000000000 ] - [ -0.0000963200000000, 0.0012962700000000, -0.0018111800000000 ] - [ -0.0002402000000000, 0.0004587800000000, -0.0003810600000000 ] - [ -0.0002057000000000, -0.0001558800000000, 0.0000771200000000 ] - [ -0.0000270200000000, 0.0006683200000000, -0.0006400300000000 ] - [ -0.0000161400000000, 0.0006090100000000, 0.0000600100000000 ] - [ 0.0007526400000000, 0.0032879900000000, 0.0017076700000000 ] - [ 0.0001112200000000, -0.0008150500000000, 0.0012501500000000 ] - [ -0.0000010600000000, 0.0000259900000000, 0.0006788000000000 ] - [ -0.0004526700000000, -0.0001428400000000, 0.0007898900000000 ] - [ 0.0000299900000000, -0.0006876900000000, -0.0004474200000000 ] - [ 0.0000702100000000, -0.0001410000000000, -0.0000875600000000 ] - [ 0.0000409500000000, -0.0002391000000000, 0.0003527900000000 ] - [ -0.0004153900000000, 0.0003486100000000, 0.0003443700000000 ] - [ 0.0008470200000000, -0.0010999300000000, 0.0007603800000000 ] - [ -0.0001663000000000, -0.0006251700000000, -0.0001890000000000 ] - [ 0.0025682100000000, -0.0040645400000000, 0.0018482300000000 ] - [ -0.0007344400000000, -0.0005594400000000, -0.0008194400000000 ] - [ 0.0001915500000000, -0.0002220700000000, -0.0006555200000000 ] - [ 0.0000395000000000, -0.0002876000000000, 0.0004764100000000 ] - [ -0.0005647500000000, -0.0005417000000000, -0.0005786900000000 ] - [ 0.0002309800000000, -0.0007603200000000, 0.0006715200000000 ] - [ 0.0001598100000000, 0.0002898700000000, 0.0000164700000000 ] - [ -0.0007919000000000, 0.0008699000000000, -0.0013749200000000 ] - [ 0.0007193400000000, -0.0004768900000000, 0.0003842200000000 ] - [ -0.0005857700000000, 0.0008812900000000, 0.0003113400000000 ] - [ 0.0008106500000000, 0.0004241600000000, -0.0006483600000000 ] - [ -0.0009616400000000, 0.0404154400000000, 0.0075904000000000 ] - [ -0.0004957000000000, 0.0004915700000000, 0.0003659700000000 ] - [ -0.0002563500000000, 0.0001748100000000, 0.0000938000000000 ] - [ 0.0003832300000000, 0.0000816500000000, -0.0002740000000000 ] - [ -0.0000931500000000, -0.0003295800000000, -0.0000162900000000 ] - [ -0.0002129500000000, -0.0004795500000000, -0.0003880500000000 ] - [ -0.0000472000000000, 0.0001885100000000, -0.0001642700000000 ] - [ 0.0033587500000000, -0.0030950600000000, 0.0004388100000000 ] - [ -0.0012967600000000, -0.0019002700000000, 0.0025068400000000 ] - [ 0.0003645700000000, -0.0021523300000000, -0.0014526600000000 ] - [ -0.0001958300000000, 0.0005506200000000, -0.0000380100000000 ] - [ 0.0003319400000000, -0.0000519900000000, 0.0001860300000000 ] - [ -0.0024988300000000, 0.0009850300000000, -0.0005732200000000 ] - [ 0.0003687500000000, 0.0000510100000000, -0.0000134000000000 ] - [ 0.0001848300000000, -0.0000702500000000, -0.0001162000000000 ] - [ -0.0019807200000000, -0.0059777500000000, -0.0007348400000000 ] - [ 0.0000439000000000, -0.0010385800000000, 0.0002535200000000 ] - [ 0.0002517200000000, -0.0006028100000000, -0.0002225700000000 ] - [ 0.0002069100000000, -0.0005037500000000, -0.0001360700000000 ] - [ -0.0000750700000000, -0.0004191600000000, -0.0002569900000000 ] - [ 0.0005428300000000, 0.0007525100000000, -0.0010935000000000 ] - [ -0.0000525100000000, -0.0001941100000000, 0.0002618900000000 ] - [ -0.0001870300000000, -0.0010241800000000, 0.0001571700000000 ] - [ 0.0000333800000000, 0.0001318900000000, 0.0003764700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002462600000000, -0.0005135900000000, -0.0004042900000000 ] - [ -0.0003021200000000, -0.0002594700000000, -0.0005581600000000 ] - [ 0.0003420000000000, 0.0087049100000000, 0.0070143200000000 ] - [ 0.0001810300000000, 0.0001774900000000, -0.0000449900000000 ] - [ -0.0000075600000000, 0.0003369300000000, -0.0009374400000000 ] - [ 0.0003429400000000, 0.0001750500000000, -0.0001550900000000 ] - [ 0.0002701500000000, 0.0004785900000000, 0.0001233600000000 ] - [ -0.0002999500000000, 0.0001732500000000, -0.0003404700000000 ] - [ -0.0001462000000000, 0.0001883200000000, 0.0003793400000000 ] - [ 0.0009905700000000, -0.0009272200000000, 0.0005374900000000 ] - [ 0.0001965400000000, -0.0002837300000000, -0.0000739500000000 ] - [ 0.0002585000000000, -0.0004304000000000, 0.0001221000000000 ] - [ 0.0005857500000000, 0.0001658400000000, 0.0000632500000000 ] - [ 0.0004743300000000, -0.0004493500000000, -0.0004794100000000 ] - [ 0.0001852400000000, -0.0001157200000000, -0.0001512900000000 ] - [ -0.0001565600000000, -0.0002077300000000, -0.0003692100000000 ] - [ 0.0003167300000000, 0.0007173500000000, 0.0004696200000000 ] - [ 0.0005226900000000, -0.0001044800000000, 0.0001966000000000 ] - [ 0.0000017900000000, -0.0001865200000000, -0.0001857000000000 ] - [ -0.0001902000000000, -0.0004026200000000, -0.0003088200000000 ] - [ -0.0005507900000000, -0.0000747800000000, 0.0002895900000000 ] - [ -0.0006537500000000, 0.0001991500000000, 0.0004394800000000 ] - [ -0.0000141000000000, 0.0009236900000000, 0.0001698800000000 ] - [ -0.0000421600000000, 0.0002710700000000, -0.0007004200000000 ] - [ -0.0002377400000000, -0.0004443500000000, -0.0000962800000000 ] - [ -0.0003091900000000, 0.0004690100000000, -0.0002891600000000 ] - [ 0.0003664900000000, -0.0000556100000000, -0.0001532200000000 ] - [ -0.0003667400000000, 0.0007962500000000, -0.0004166500000000 ] - [ -0.0011706300000000, -0.0007230400000000, -0.0003260800000000 ] - [ -0.0004052000000000, 0.0001728100000000, 0.0000366900000000 ] - [ -0.0000023600000000, 0.0000324000000000, -0.0000970200000000 ] - [ 0.0002176100000000, -0.0001361400000000, -0.0001111800000000 ] - [ -0.0001252100000000, 0.0001776200000000, 0.0001638200000000 ] - [ 0.0001342100000000, -0.0000782900000000, 0.0000038100000000 ] - [ -0.0008833300000000, 0.0008176200000000, 0.0008081300000000 ] - [ 0.0006652700000000, -0.0007771600000000, 0.0007785100000000 ] - [ -0.0004021200000000, -0.0002655400000000, -0.0003913500000000 ] - [ 0.0010608300000000, -0.0025092300000000, 0.0011343000000000 ] - [ -0.0007516400000000, -0.0007932700000000, -0.0006659900000000 ] - [ 0.0003906700000000, 0.0003607700000000, -0.0002638800000000 ] - [ -0.0007960600000000, 0.0008283600000000, 0.0008913100000000 ] - [ -0.0005692800000000, -0.0006023200000000, -0.0005039500000000 ] - [ 0.0001856700000000, -0.0006458100000000, 0.0010547600000000 ] - [ 0.0003887300000000, 0.0002692500000000, 0.0010115100000000 ] - [ 0.0019340200000000, 0.0009250400000000, -0.0001218400000000 ] - [ 0.0002271000000000, -0.0007514200000000, 0.0006250000000000 ] - [ -0.0009562600000000, 0.0002131200000000, 0.0006586500000000 ] - [ 0.0006146700000000, 0.0004106300000000, -0.0006288500000000 ] - [ -0.0029037500000000, -0.0072307000000000, -0.0105400600000000 ] - [ -0.0002053500000000, 0.0002601700000000, 0.0000096700000000 ] - [ -0.0000438500000000, -0.0001976000000000, 0.0001653400000000 ] - [ 0.0003464800000000, -0.0000445600000000, -0.0001620600000000 ] - [ -0.0000933400000000, -0.0000436900000000, 0.0002220900000000 ] - [ -0.0002480600000000, 0.0002511900000000, -0.0002466700000000 ] - [ -0.0000668400000000, 0.0000010500000000, -0.0001329700000000 ] - [ -0.0000486900000000, -0.0007943900000000, -0.0006214400000000 ] - [ -0.0004788600000000, -0.0022359700000000, -0.0008155100000000 ] - [ -0.0007062400000000, 0.0013162200000000, 0.0011824900000000 ] - [ -0.0005342100000000, 0.0000125600000000, 0.0003361200000000 ] - [ 0.0003140800000000, 0.0000148600000000, -0.0000920100000000 ] - [ 0.0011284200000000, 0.0004733900000000, 0.0001551000000000 ] - [ 0.0001940700000000, 0.0003685700000000, 0.0001792300000000 ] - [ 0.0001709600000000, -0.0003145000000000, 0.0000921600000000 ] - [ 0.0006038100000000, 0.0020543000000000, -0.0003071300000000 ] - [ 0.0003970400000000, -0.0005801300000000, 0.0007639000000000 ] - [ 0.0001217200000000, 0.0003966700000000, -0.0003123200000000 ] - [ 0.0000007600000000, 0.0000265200000000, -0.0003147500000000 ] - [ -0.0000956700000000, -0.0003715900000000, -0.0000805600000000 ] - [ 0.0002597700000000, 0.0005635100000000, 0.0012933000000000 ] - [ -0.0001113200000000, -0.0001790100000000, 0.0007500700000000 ] - [ 0.0001892900000000, -0.0002085700000000, -0.0001321000000000 ] - [ 0.0000491300000000, 0.0002149800000000, 0.0004112700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003383400000000, -0.0000711800000000, 0.0009850500000000 ] - [ -0.0002821600000000, -0.0003226900000000, -0.0000254800000000 ] - [ -0.0009469900000000, -0.0081968100000000, -0.0063867900000000 ] - [ 0.0003995500000000, 0.0004052200000000, -0.0005358700000000 ] - [ -0.0010208100000000, -0.0002036500000000, 0.0003352900000000 ] - [ -0.0000253600000000, 0.0001467000000000, -0.0003064300000000 ] - [ 0.0005144200000000, 0.0003061300000000, 0.0006612300000000 ] - [ -0.0000196900000000, -0.0004904200000000, -0.0001212200000000 ] - [ -0.0001718300000000, 0.0001307700000000, 0.0000839700000000 ] - [ -0.0011151300000000, 0.0003255200000000, 0.0004904500000000 ] - [ 0.0001218100000000, -0.0000364400000000, 0.0005284700000000 ] - [ 0.0002022300000000, 0.0001096500000000, 0.0001974800000000 ] - [ -0.0002622000000000, 0.0002920200000000, -0.0003804900000000 ] - [ 0.0003128500000000, -0.0003385800000000, -0.0003092400000000 ] - [ 0.0001357900000000, -0.0003446200000000, 0.0004681200000000 ] - [ -0.0001639800000000, -0.0002522100000000, 0.0000492800000000 ] - [ 0.0002873200000000, 0.0003156700000000, -0.0003332300000000 ] - [ 0.0005082900000000, 0.0002362800000000, 0.0004085400000000 ] - [ -0.0004598600000000, -0.0001305000000000, -0.0001377300000000 ] - [ 0.0003194900000000, -0.0002049500000000, -0.0007224600000000 ] - [ -0.0004780800000000, -0.0000598800000000, 0.0003205600000000 ] - [ 0.0003407200000000, 0.0002639400000000, -0.0001091700000000 ] - [ 0.0010606300000000, -0.0010115300000000, -0.0008427000000000 ] - [ -0.0000896000000000, 0.0003352900000000, -0.0003315800000000 ] - [ -0.0003695000000000, -0.0005907700000000, 0.0002287200000000 ] - [ -0.0004770800000000, 0.0003175700000000, -0.0004952000000000 ] - [ 0.0000942200000000, 0.0003730100000000, -0.0001661600000000 ] - [ -0.0002457900000000, 0.0002325500000000, 0.0002846300000000 ] - [ 0.0003971000000000, -0.0000653400000000, 0.0011334700000000 ] - [ -0.0000536000000000, 0.0001462600000000, 0.0002793700000000 ] - [ 0.0001355100000000, 0.0005673000000000, 0.0011218400000000 ] - [ 0.0003872900000000, -0.0008906600000000, -0.0000188500000000 ] - [ -0.0000476700000000, -0.0000048500000000, 0.0000087600000000 ] - [ 0.0000377500000000, -0.0000934200000000, 0.0001665200000000 ] - [ -0.0006585900000000, 0.0007243900000000, 0.0007340600000000 ] - [ 0.0008733400000000, -0.0007620800000000, 0.0007608500000000 ] - [ -0.0003026100000000, -0.0004376100000000, -0.0003136200000000 ] - [ -0.0012406400000000, 0.0023525500000000, -0.0013095700000000 ] - [ -0.0007879800000000, -0.0007461500000000, -0.0008730800000000 ] - [ 0.0003140200000000, 0.0003439000000000, -0.0004409000000000 ] - [ 0.0000887000000000, -0.0001254400000000, -0.0001781800000000 ] - [ -0.0005467300000000, -0.0005136900000000, -0.0006117200000000 ] - [ 0.0009289700000000, -0.0004700600000000, 0.0000571300000000 ] - [ -0.0002093500000000, -0.0000949200000000, -0.0011582100000000 ] - [ -0.0003823900000000, 0.0006166200000000, -0.0014113900000000 ] - [ 0.0004813300000000, 0.0000551300000000, 0.0000668100000000 ] - [ -0.0001659900000000, 0.0009032900000000, 0.0004548400000000 ] - [ 0.0005009800000000, 0.0007061400000000, -0.0004866900000000 ] - [ 0.0028335200000000, 0.0071123700000000, 0.0109459500000000 ] - [ 0.0001538000000000, 0.0002261800000000, 0.0005538300000000 ] - [ -0.0003846100000000, 0.0001194700000000, -0.0000603800000000 ] - [ 0.0002200500000000, 0.0000935400000000, -0.0003221700000000 ] - [ -0.0000125800000000, -0.0003843200000000, -0.0001453900000000 ] - [ -0.0003179700000000, -0.0002982700000000, -0.0002395800000000 ] - [ -0.0000091200000000, 0.0001031700000000, -0.0002977600000000 ] - [ -0.0004509100000000, 0.0002407600000000, 0.0005667000000000 ] - [ 0.0000396400000000, 0.0022946900000000, 0.0007155100000000 ] - [ 0.0001336700000000, -0.0012470300000000, -0.0006859000000000 ] - [ 0.0000438000000000, 0.0005506500000000, -0.0002834900000000 ] - [ 0.0001173500000000, 0.0000616700000000, 0.0001963800000000 ] - [ -0.0010165100000000, -0.0000451200000000, -0.0000741300000000 ] - [ 0.0002905900000000, 0.0001984800000000, -0.0002272900000000 ] - [ -0.0000640600000000, -0.0001178700000000, -0.0001668700000000 ] - [ -0.0005477000000000, -0.0015463500000000, -0.0002585200000000 ] - [ 0.0000316000000000, 0.0005114300000000, -0.0008706200000000 ] - [ -0.0002232200000000, 0.0000313700000000, 0.0002379700000000 ] - [ 0.0000748800000000, -0.0001305300000000, -0.0001162600000000 ] - [ 0.0000454000000000, -0.0001148700000000, -0.0004854100000000 ] - [ 0.0002980100000000, -0.0006331300000000, -0.0008202900000000 ] - [ 0.0001649500000000, -0.0003074500000000, -0.0001833400000000 ] - [ 0.0002960700000000, -0.0003571300000000, 0.0001809300000000 ] - [ 0.0000262900000000, -0.0001091700000000, 0.0000206400000000 ]- atom: 50 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001857400000000, -0.0003750100000000, 0.0001448800000000 ] - [ 0.0000963000000000, -0.0003656400000000, -0.0003453700000000 ] - [ -0.0014530700000000, -0.0001721000000000, -0.0000345400000000 ] - [ 0.0024517900000000, -0.0007672100000000, -0.0006260000000000 ] - [ -0.0015013000000000, 0.0017170600000000, -0.0003336500000000 ] - [ 0.0006665900000000, 0.0002541900000000, 0.0000150800000000 ] - [ -0.0001482500000000, 0.0002160100000000, 0.0012956800000000 ] - [ 0.0005727100000000, -0.0003401900000000, -0.0011151600000000 ] - [ -0.0004239400000000, 0.0000123400000000, 0.0002933700000000 ] - [ -0.0014813300000000, -0.0005464200000000, 0.0001526600000000 ] - [ -0.0000489700000000, -0.0001680800000000, 0.0002229200000000 ] - [ 0.0001082000000000, 0.0006771700000000, -0.0004744200000000 ] - [ -0.0000101600000000, 0.0002800500000000, -0.0001692400000000 ] - [ 0.0003719200000000, -0.0003636600000000, -0.0005492900000000 ] - [ 0.0002422300000000, -0.0003471900000000, -0.0000076200000000 ] - [ -0.0001147900000000, -0.0001874900000000, -0.0002529100000000 ] - [ 0.0006310900000000, -0.0018945600000000, 0.0005202000000000 ] - [ 0.0007043100000000, 0.0001508800000000, 0.0001759400000000 ] - [ -0.0003702100000000, -0.0006532300000000, 0.0002059100000000 ] - [ 0.0004299700000000, -0.0001001600000000, -0.0001970700000000 ] - [ -0.0000561600000000, -0.0001386700000000, 0.0003837500000000 ] - [ 0.0023285000000000, 0.0008322000000000, 0.0004679300000000 ] - [ -0.0002222300000000, 0.0001864400000000, -0.0003450600000000 ] - [ -0.0000814500000000, 0.0004357200000000, -0.0004691500000000 ] - [ -0.0000977500000000, -0.0004482900000000, 0.0000669700000000 ] - [ -0.0008056500000000, 0.0002891100000000, -0.0007925600000000 ] - [ 0.0001983200000000, 0.0000092400000000, -0.0002024900000000 ] - [ -0.0002286200000000, 0.0003216200000000, -0.0000666100000000 ] - [ -0.0006855900000000, -0.0016180600000000, 0.0004865500000000 ] - [ -0.0002351100000000, 0.0001847600000000, 0.0001361700000000 ] - [ 0.0000221500000000, -0.0003737500000000, 0.0004163700000000 ] - [ 0.0003644200000000, -0.0004498100000000, 0.0000360400000000 ] - [ -0.0001086500000000, 0.0000611300000000, 0.0000944100000000 ] - [ 0.0007800600000000, -0.0005586400000000, 0.0010788600000000 ] - [ -0.0006992600000000, 0.0009324800000000, 0.0006964100000000 ] - [ 0.0009034800000000, -0.0006738500000000, 0.0008766700000000 ] - [ -0.0002917700000000, -0.0003819400000000, -0.0004366600000000 ] - [ 0.0003689000000000, -0.0001324900000000, -0.0002234600000000 ] - [ -0.0007541600000000, -0.0006194100000000, -0.0009122700000000 ] - [ 0.0003850200000000, 0.0003540400000000, -0.0002838300000000 ] - [ 0.0034792400000000, -0.0010446200000000, 0.0037816600000000 ] - [ -0.0005361600000000, -0.0007218500000000, -0.0003084500000000 ] - [ 0.0033412500000000, -0.0007545900000000, 0.0015404400000000 ] - [ 0.0004858600000000, 0.0001312400000000, -0.0000495600000000 ] - [ 0.0049635900000000, -0.0006557000000000, -0.0027222600000000 ] - [ 0.0006877300000000, 0.0006881200000000, 0.0012733900000000 ] - [ 0.0001930400000000, 0.0001519700000000, 0.0004034700000000 ] - [ 0.0005096000000000, 0.0005668000000000, -0.0005896700000000 ] - [ 0.0015431000000000, 0.0004098500000000, 0.0000359400000000 ] - [ -0.0191196200000000, 0.0089785200000000, -0.0041247700000000 ] - [ -0.0003708700000000, 0.0000708600000000, -0.0000846100000000 ] - [ 0.0000112400000000, 0.0000446400000000, -0.0002695100000000 ] - [ 0.0003993200000000, -0.0004885600000000, -0.0003728000000000 ] - [ -0.0006361300000000, -0.0002455700000000, -0.0006365300000000 ] - [ -0.0001743600000000, 0.0000015500000000, -0.0001449600000000 ] - [ 0.0000982300000000, -0.0000679900000000, -0.0000442200000000 ] - [ 0.0000931100000000, 0.0000074100000000, -0.0001133500000000 ] - [ 0.0004244600000000, 0.0006278000000000, 0.0007171100000000 ] - [ -0.0003978000000000, -0.0000486300000000, 0.0006274800000000 ] - [ -0.0003762100000000, -0.0003246800000000, 0.0005186300000000 ] - [ 0.0022602200000000, -0.0010798700000000, -0.0000619400000000 ] - [ 0.0002317400000000, 0.0003161500000000, 0.0000523000000000 ] - [ -0.0000016600000000, -0.0002851800000000, 0.0002094600000000 ] - [ 0.0002709700000000, 0.0002744300000000, -0.0003021400000000 ] - [ 0.0004185500000000, 0.0000462800000000, -0.0000649100000000 ] - [ -0.0008242200000000, 0.0008146300000000, -0.0002656400000000 ] - [ 0.0002030900000000, -0.0020571400000000, 0.0003625700000000 ] - [ 0.0001068800000000, -0.0001709500000000, -0.0002826600000000 ] - [ 0.0006126100000000, 0.0000517300000000, 0.0001190700000000 ] - [ -0.0002013100000000, -0.0001575700000000, 0.0002674500000000 ] - [ 0.0003250500000000, -0.0004476300000000, 0.0002462500000000 ] - [ 0.0003576700000000, 0.0001299600000000, 0.0003533700000000 ]- atom: 50 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007732700000000, -0.0002109900000000, 0.0004355500000000 ] - [ -0.0006783600000000, -0.0002198600000000, -0.0002339600000000 ] - [ 0.0008702300000000, 0.0007600100000000, 0.0006146400000000 ] - [ -0.0018834400000000, 0.0014160100000000, 0.0000398300000000 ] - [ 0.0004697100000000, -0.0015774900000000, -0.0002676900000000 ] - [ -0.0003505800000000, 0.0000643600000000, -0.0004939300000000 ] - [ 0.0009391500000000, 0.0005701000000000, -0.0005093800000000 ] - [ -0.0008967700000000, 0.0000362600000000, 0.0006908500000000 ] - [ 0.0001070900000000, 0.0003077300000000, 0.0001660200000000 ] - [ 0.0013628400000000, -0.0000584600000000, 0.0008718800000000 ] - [ 0.0003688100000000, -0.0001521400000000, 0.0002378800000000 ] - [ 0.0003531600000000, -0.0009987300000000, 0.0008057200000000 ] - [ 0.0003281000000000, 0.0001808800000000, -0.0001489500000000 ] - [ 0.0004126100000000, -0.0004223400000000, -0.0002373800000000 ] - [ 0.0000768900000000, -0.0001138000000000, 0.0003270600000000 ] - [ -0.0002049800000000, -0.0002718100000000, -0.0000657000000000 ] - [ 0.0000090400000000, 0.0028152500000000, -0.0003151200000000 ] - [ 0.0003269700000000, -0.0000138500000000, 0.0004268700000000 ] - [ -0.0000890500000000, 0.0003369600000000, -0.0005324400000000 ] - [ -0.0002935500000000, -0.0005045600000000, -0.0008378800000000 ] - [ -0.0009786500000000, 0.0000062800000000, 0.0002243200000000 ] - [ -0.0029494000000000, -0.0003647700000000, -0.0001724000000000 ] - [ 0.0012533600000000, -0.0003200600000000, -0.0002607400000000 ] - [ -0.0000520400000000, 0.0001714600000000, -0.0005619800000000 ] - [ -0.0005144200000000, -0.0005830700000000, 0.0000646200000000 ] - [ 0.0000247800000000, 0.0004987000000000, 0.0000106500000000 ] - [ 0.0002627200000000, 0.0003108900000000, -0.0001175000000000 ] - [ -0.0003735700000000, 0.0007079600000000, -0.0000667100000000 ] - [ -0.0000982600000000, 0.0008405900000000, 0.0003077600000000 ] - [ -0.0002233900000000, 0.0001334000000000, 0.0001830900000000 ] - [ 0.0001115600000000, 0.0009853600000000, 0.0006120600000000 ] - [ 0.0002419100000000, -0.0005770800000000, -0.0001676900000000 ] - [ -0.0000619600000000, 0.0001096900000000, 0.0000788300000000 ] - [ -0.0006149300000000, 0.0003940100000000, -0.0009071300000000 ] - [ -0.0008396500000000, 0.0006054500000000, 0.0008440900000000 ] - [ 0.0006354700000000, -0.0008656300000000, 0.0006618800000000 ] - [ -0.0004129500000000, -0.0003245100000000, -0.0002680000000000 ] - [ -0.0005318200000000, -0.0000383300000000, 0.0000479800000000 ] - [ -0.0007824000000000, -0.0009200300000000, -0.0006270700000000 ] - [ 0.0003197700000000, 0.0003500200000000, -0.0004203200000000 ] - [ -0.0041395000000000, 0.0017442700000000, -0.0030292900000000 ] - [ -0.0005793700000000, -0.0003912000000000, -0.0008093900000000 ] - [ -0.0022814700000000, -0.0003639400000000, -0.0004520200000000 ] - [ -0.0003113800000000, 0.0000334500000000, -0.0001231900000000 ] - [ -0.0034966500000000, 0.0022171600000000, 0.0012250400000000 ] - [ 0.0000168100000000, -0.0014011900000000, -0.0005810900000000 ] - [ -0.0013066400000000, 0.0009607900000000, 0.0007079600000000 ] - [ 0.0006062500000000, 0.0005489300000000, -0.0005253700000000 ] - [ -0.0016316200000000, -0.0005233100000000, 0.0003951500000000 ] - [ 0.0193537400000000, -0.0084500500000000, 0.0045541700000000 ] - [ -0.0000572700000000, -0.0001457200000000, 0.0001851700000000 ] - [ 0.0005555400000000, 0.0000041600000000, -0.0002146500000000 ] - [ -0.0005070700000000, 0.0000612400000000, 0.0004534600000000 ] - [ 0.0000742000000000, 0.0001964100000000, 0.0001497500000000 ] - [ 0.0000984200000000, 0.0001045600000000, -0.0002859200000000 ] - [ -0.0005800900000000, -0.0004989300000000, -0.0000032900000000 ] - [ -0.0005259400000000, 0.0000676600000000, 0.0000079600000000 ] - [ -0.0009888900000000, -0.0005739800000000, -0.0002249500000000 ] - [ -0.0000928500000000, 0.0006106800000000, -0.0005743000000000 ] - [ 0.0008123800000000, 0.0003877600000000, -0.0003959200000000 ] - [ -0.0021250800000000, 0.0014836800000000, 0.0001297900000000 ] - [ 0.0002525900000000, 0.0002502200000000, -0.0001012100000000 ] - [ 0.0001107300000000, -0.0001467500000000, -0.0002863500000000 ] - [ -0.0002231800000000, 0.0002095800000000, -0.0002635800000000 ] - [ 0.0000124500000000, -0.0001207200000000, -0.0000413200000000 ] - [ 0.0007195800000000, -0.0003817200000000, 0.0001902200000000 ] - [ -0.0001236000000000, 0.0019394400000000, -0.0007887000000000 ] - [ -0.0001560000000000, -0.0003150900000000, -0.0002834100000000 ] - [ -0.0000468900000000, -0.0001016700000000, 0.0003664900000000 ] - [ 0.0002532800000000, -0.0003288500000000, 0.0002974600000000 ] - [ 0.0001732800000000, -0.0001184200000000, -0.0001953500000000 ] - [ -0.0002830300000000, -0.0000223100000000, 0.0000770800000000 ]- atom: 50 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004044000000000, -0.0002695100000000, 0.0003889700000000 ] - [ -0.0003204200000000, -0.0003878000000000, -0.0000017900000000 ] - [ 0.0004136100000000, 0.0003739200000000, 0.0003628900000000 ] - [ -0.0002685000000000, -0.0013971500000000, 0.0012660400000000 ] - [ -0.0003140900000000, -0.0007137400000000, -0.0001272300000000 ] - [ -0.0003181700000000, 0.0010225300000000, -0.0015865500000000 ] - [ 0.0002285900000000, 0.0007715200000000, 0.0005144800000000 ] - [ -0.0000974700000000, 0.0005918800000000, -0.0002367300000000 ] - [ 0.0000031500000000, 0.0001497700000000, 0.0001193300000000 ] - [ -0.0003112900000000, 0.0002097400000000, 0.0001723800000000 ] - [ 0.0002431600000000, -0.0001555000000000, 0.0002332200000000 ] - [ 0.0004832000000000, -0.0002717200000000, -0.0001512900000000 ] - [ 0.0006645200000000, 0.0000134400000000, -0.0003058000000000 ] - [ 0.0006672500000000, -0.0005177200000000, -0.0001248800000000 ] - [ 0.0002106900000000, 0.0000407400000000, 0.0000055000000000 ] - [ -0.0002501200000000, -0.0002105300000000, -0.0000211100000000 ] - [ -0.0002841900000000, 0.0035456000000000, -0.0013684100000000 ] - [ 0.0002871600000000, -0.0006161400000000, 0.0009306800000000 ] - [ -0.0002548200000000, -0.0002724500000000, -0.0003207500000000 ] - [ -0.0005603700000000, -0.0010442700000000, -0.0010749700000000 ] - [ -0.0011207600000000, -0.0004572900000000, 0.0001128700000000 ] - [ -0.0012219100000000, 0.0013048200000000, -0.0002739000000000 ] - [ 0.0006865000000000, 0.0002704400000000, 0.0000265600000000 ] - [ 0.0001211800000000, 0.0000118900000000, -0.0005144800000000 ] - [ -0.0000237800000000, -0.0003391600000000, 0.0002563000000000 ] - [ 0.0005825300000000, 0.0005528300000000, 0.0003933800000000 ] - [ 0.0001367700000000, 0.0000699300000000, -0.0004429700000000 ] - [ -0.0005858800000000, 0.0004116600000000, 0.0002212800000000 ] - [ -0.0004101100000000, 0.0000534000000000, 0.0001730900000000 ] - [ -0.0002938500000000, 0.0000977300000000, 0.0000930400000000 ] - [ 0.0001057100000000, 0.0003084100000000, 0.0005552000000000 ] - [ 0.0003321900000000, -0.0006164600000000, -0.0000769100000000 ] - [ -0.0002101800000000, 0.0002793900000000, -0.0000877000000000 ] - [ -0.0014076200000000, 0.0023046700000000, -0.0016036900000000 ] - [ -0.0008613600000000, 0.0007773100000000, 0.0007948300000000 ] - [ 0.0004420200000000, -0.0008580400000000, 0.0005493500000000 ] - [ -0.0003409500000000, -0.0003454000000000, -0.0003411500000000 ] - [ 0.0000135700000000, -0.0002253500000000, -0.0001936400000000 ] - [ -0.0006271800000000, -0.0010043100000000, -0.0003405700000000 ] - [ 0.0003121500000000, 0.0003793900000000, -0.0004106100000000 ] - [ -0.0020493700000000, 0.0016551500000000, -0.0016207900000000 ] - [ -0.0005252900000000, -0.0005631100000000, -0.0006280800000000 ] - [ 0.0006810600000000, -0.0012925800000000, 0.0008832200000000 ] - [ -0.0000277100000000, 0.0002251200000000, -0.0000618300000000 ] - [ -0.0001016700000000, 0.0005106500000000, 0.0003731100000000 ] - [ 0.0005164200000000, -0.0002207500000000, 0.0003451400000000 ] - [ -0.0009966500000000, 0.0006264000000000, 0.0016911600000000 ] - [ 0.0006339200000000, 0.0005415400000000, -0.0005000100000000 ] - [ -0.0001633700000000, -0.0002992800000000, 0.0002322400000000 ] - [ 0.0086309100000000, -0.0158019600000000, 0.0068872600000000 ] - [ -0.0001622100000000, 0.0000829600000000, -0.0003807500000000 ] - [ 0.0004121300000000, 0.0003659300000000, -0.0002318500000000 ] - [ -0.0001976000000000, -0.0002200700000000, 0.0001163900000000 ] - [ -0.0001844100000000, 0.0000495900000000, 0.0008010900000000 ] - [ 0.0000003500000000, 0.0002322600000000, -0.0003431300000000 ] - [ -0.0002297700000000, -0.0001354300000000, 0.0000031400000000 ] - [ -0.0005035900000000, 0.0001100400000000, -0.0000082700000000 ] - [ -0.0005324400000000, -0.0001304700000000, 0.0003276300000000 ] - [ -0.0003286000000000, 0.0002804100000000, -0.0004463900000000 ] - [ 0.0000113500000000, 0.0027077000000000, -0.0035447600000000 ] - [ -0.0016495300000000, 0.0011461000000000, 0.0002112100000000 ] - [ 0.0003662600000000, 0.0003677200000000, -0.0001485600000000 ] - [ 0.0000838600000000, -0.0001344300000000, -0.0001711000000000 ] - [ -0.0000080400000000, 0.0004494800000000, -0.0002130600000000 ] - [ 0.0001666700000000, -0.0000785800000000, -0.0001796400000000 ] - [ 0.0012851900000000, 0.0012800900000000, 0.0003772200000000 ] - [ -0.0008171700000000, 0.0061945600000000, -0.0020307600000000 ] - [ -0.0000961700000000, -0.0002298300000000, -0.0003453100000000 ] - [ 0.0001518400000000, -0.0000330000000000, 0.0003647100000000 ] - [ 0.0001104100000000, -0.0005869800000000, 0.0008971300000000 ] - [ -0.0008027600000000, -0.0009408400000000, -0.0003723000000000 ] - [ 0.0000706200000000, 0.0000031900000000, 0.0001516400000000 ]- atom: 50 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001767400000000, -0.0003094800000000, 0.0001928300000000 ] - [ -0.0002618400000000, -0.0001999100000000, -0.0005784200000000 ] - [ -0.0009956300000000, 0.0002026000000000, 0.0002165400000000 ] - [ 0.0007918700000000, 0.0021066900000000, -0.0018205100000000 ] - [ -0.0007146600000000, 0.0008440700000000, -0.0004789600000000 ] - [ 0.0006299200000000, -0.0007095300000000, 0.0011022300000000 ] - [ 0.0005638200000000, 0.0000183500000000, 0.0002657900000000 ] - [ -0.0002279000000000, -0.0009031100000000, -0.0001997500000000 ] - [ -0.0003230500000000, 0.0001703700000000, 0.0003422400000000 ] - [ 0.0001847000000000, -0.0008097100000000, 0.0008617400000000 ] - [ 0.0000757900000000, -0.0001636000000000, 0.0002274700000000 ] - [ -0.0000153400000000, -0.0000379500000000, 0.0004621300000000 ] - [ -0.0003363000000000, 0.0004464400000000, -0.0000143800000000 ] - [ 0.0001231500000000, -0.0002686300000000, -0.0006574700000000 ] - [ 0.0001078100000000, -0.0004993000000000, 0.0003129700000000 ] - [ -0.0000689000000000, -0.0002509300000000, -0.0002982700000000 ] - [ 0.0010414500000000, -0.0026765600000000, 0.0016934700000000 ] - [ 0.0007420300000000, 0.0007460100000000, -0.0003188000000000 ] - [ -0.0002035600000000, -0.0000540000000000, 0.0000049000000000 ] - [ 0.0006818800000000, 0.0004289400000000, 0.0000504700000000 ] - [ 0.0000958400000000, 0.0003161200000000, 0.0004855100000000 ] - [ 0.0008802900000000, -0.0008439800000000, 0.0005939900000000 ] - [ 0.0003463600000000, -0.0003978500000000, -0.0006301200000000 ] - [ -0.0002527700000000, 0.0005941200000000, -0.0005164600000000 ] - [ -0.0005810600000000, -0.0006870300000000, -0.0001214600000000 ] - [ -0.0013792600000000, 0.0002263300000000, -0.0011892800000000 ] - [ 0.0003212800000000, 0.0002546300000000, 0.0001210400000000 ] - [ -0.0000242500000000, 0.0006215800000000, -0.0003523800000000 ] - [ -0.0003768700000000, -0.0008453700000000, 0.0006125500000000 ] - [ -0.0001677200000000, 0.0002169400000000, 0.0002277600000000 ] - [ 0.0000270700000000, 0.0002950200000000, 0.0004762300000000 ] - [ 0.0002749300000000, -0.0004174100000000, -0.0000573200000000 ] - [ 0.0000364100000000, -0.0001056600000000, 0.0002590900000000 ] - [ 0.0015872900000000, -0.0025258100000000, 0.0017901400000000 ] - [ -0.0006793600000000, 0.0007633600000000, 0.0007433400000000 ] - [ 0.0011002500000000, -0.0006803600000000, 0.0009927000000000 ] - [ -0.0003634500000000, -0.0003590600000000, -0.0003644300000000 ] - [ -0.0001854300000000, 0.0000516200000000, 0.0000198600000000 ] - [ -0.0009108600000000, -0.0005353000000000, -0.0011937200000000 ] - [ 0.0003918000000000, 0.0003281900000000, -0.0002947500000000 ] - [ 0.0013430800000000, -0.0009512200000000, 0.0023298600000000 ] - [ -0.0005907200000000, -0.0005528200000000, -0.0004858600000000 ] - [ 0.0004488600000000, 0.0001770000000000, 0.0002367700000000 ] - [ 0.0002005700000000, -0.0000497800000000, -0.0001103000000000 ] - [ 0.0016522700000000, 0.0010177800000000, -0.0019145800000000 ] - [ 0.0001913900000000, -0.0004762600000000, 0.0003629100000000 ] - [ -0.0001176100000000, 0.0004881000000000, -0.0005767100000000 ] - [ 0.0004814400000000, 0.0005733700000000, -0.0006155900000000 ] - [ 0.0000936800000000, 0.0001978000000000, 0.0001983600000000 ] - [ -0.0087980700000000, 0.0162494000000000, -0.0064690600000000 ] - [ -0.0002689700000000, -0.0001570400000000, 0.0004878700000000 ] - [ 0.0001535200000000, -0.0003126400000000, -0.0002599400000000 ] - [ 0.0000922800000000, -0.0002130400000000, -0.0000427000000000 ] - [ -0.0003799500000000, -0.0001027900000000, -0.0012746400000000 ] - [ -0.0000772100000000, -0.0001222700000000, -0.0000864500000000 ] - [ -0.0002577100000000, -0.0004271400000000, -0.0000517900000000 ] - [ 0.0000746700000000, -0.0000315900000000, -0.0000981800000000 ] - [ -0.0000338700000000, 0.0001742900000000, 0.0001555000000000 ] - [ -0.0001562700000000, 0.0002888200000000, 0.0004962100000000 ] - [ 0.0004139300000000, -0.0025947100000000, 0.0035915700000000 ] - [ 0.0017774100000000, -0.0007221100000000, -0.0001403000000000 ] - [ 0.0001218100000000, 0.0001958600000000, 0.0000986500000000 ] - [ 0.0000226200000000, -0.0002945500000000, 0.0000949900000000 ] - [ 0.0000574400000000, 0.0000379600000000, -0.0003527900000000 ] - [ 0.0002636500000000, 0.0000012100000000, 0.0000723700000000 ] - [ -0.0013793300000000, -0.0008333700000000, -0.0004498800000000 ] - [ 0.0008776700000000, -0.0062102800000000, 0.0015700300000000 ] - [ 0.0000484500000000, -0.0002556100000000, -0.0002194900000000 ] - [ 0.0004153600000000, -0.0000128700000000, 0.0001200500000000 ] - [ -0.0000610500000000, 0.0001010400000000, -0.0003298800000000 ] - [ 0.0012733200000000, 0.0003654200000000, 0.0004141400000000 ] - [ 0.0000048800000000, 0.0001011700000000, 0.0002803400000000 ]- atom: 50 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002414100000000, -0.0003351800000000, -0.0000464500000000 ] - [ -0.0003785000000000, -0.0003899100000000, -0.0012545900000000 ] - [ -0.0000719300000000, 0.0003138000000000, 0.0008556900000000 ] - [ -0.0001789100000000, 0.0024044200000000, 0.0009699200000000 ] - [ -0.0008005100000000, 0.0014332900000000, -0.0005043600000000 ] - [ -0.0009856400000000, 0.0004371100000000, -0.0033122400000000 ] - [ 0.0012416800000000, 0.0006033400000000, -0.0001786500000000 ] - [ 0.0002849000000000, -0.0003591600000000, 0.0000572900000000 ] - [ -0.0001859100000000, 0.0001244700000000, 0.0002683300000000 ] - [ -0.0000613300000000, -0.0003560200000000, 0.0012342000000000 ] - [ 0.0001282800000000, -0.0001691700000000, 0.0002008200000000 ] - [ -0.0002371000000000, -0.0008604100000000, 0.0002275300000000 ] - [ 0.0001428400000000, 0.0002563300000000, 0.0001149800000000 ] - [ 0.0003888000000000, -0.0003482100000000, -0.0004357800000000 ] - [ 0.0004599000000000, 0.0004975500000000, -0.0009772600000000 ] - [ -0.0001018400000000, -0.0002092100000000, -0.0003900700000000 ] - [ 0.0017370500000000, -0.0045086900000000, 0.0034987400000000 ] - [ 0.0006896900000000, 0.0007348100000000, -0.0003416300000000 ] - [ -0.0001088000000000, -0.0007016500000000, -0.0001043500000000 ] - [ 0.0001469400000000, -0.0004806900000000, -0.0000199800000000 ] - [ -0.0002405900000000, -0.0001065300000000, 0.0004640500000000 ] - [ -0.0014342700000000, 0.0002277800000000, 0.0004490200000000 ] - [ 0.0005381700000000, 0.0000381300000000, -0.0000634300000000 ] - [ -0.0000346300000000, 0.0002977200000000, -0.0008330400000000 ] - [ -0.0004375800000000, -0.0004790200000000, -0.0002580800000000 ] - [ -0.0007027700000000, 0.0002493400000000, -0.0007281100000000 ] - [ 0.0003021800000000, -0.0003093800000000, -0.0000350900000000 ] - [ -0.0002135600000000, 0.0006391300000000, -0.0000639200000000 ] - [ -0.0007093600000000, 0.0000481600000000, 0.0000095300000000 ] - [ -0.0002000000000000, -0.0001764300000000, 0.0001342600000000 ] - [ 0.0001028600000000, -0.0001321800000000, 0.0000599100000000 ] - [ 0.0003696700000000, -0.0002944800000000, 0.0000277300000000 ] - [ -0.0000697100000000, -0.0000371700000000, 0.0003522800000000 ] - [ 0.0010470800000000, -0.0008796300000000, 0.0007621200000000 ] - [ -0.0007940300000000, 0.0008927600000000, 0.0007075800000000 ] - [ 0.0008230800000000, -0.0006608400000000, 0.0008578900000000 ] - [ -0.0004697600000000, -0.0002584800000000, -0.0003989900000000 ] - [ -0.0002625800000000, -0.0001193300000000, -0.0000864400000000 ] - [ -0.0006889000000000, -0.0009948500000000, 0.0009660300000000 ] - [ 0.0003358900000000, 0.0004218400000000, -0.0002352600000000 ] - [ 0.0029340300000000, -0.0004327600000000, 0.0036324800000000 ] - [ -0.0004804400000000, -0.0005440900000000, -0.0005336100000000 ] - [ 0.0018969900000000, -0.0003971000000000, 0.0021500000000000 ] - [ 0.0002405600000000, -0.0002534500000000, 0.0001462800000000 ] - [ -0.0014705000000000, 0.0020219500000000, 0.0010026600000000 ] - [ 0.0010214000000000, 0.0002434000000000, 0.0004434300000000 ] - [ 0.0001547400000000, 0.0003046100000000, 0.0025696900000000 ] - [ 0.0004995400000000, 0.0005151800000000, -0.0006406100000000 ] - [ 0.0001882100000000, -0.0001355200000000, -0.0000577800000000 ] - [ -0.0043963400000000, 0.0069436100000000, -0.0160600600000000 ] - [ -0.0001423200000000, -0.0003852400000000, 0.0008004000000000 ] - [ 0.0001632600000000, 0.0002379500000000, -0.0000952900000000 ] - [ 0.0000181900000000, -0.0001808300000000, 0.0002792900000000 ] - [ -0.0002840500000000, 0.0001412700000000, -0.0009027000000000 ] - [ -0.0001054400000000, 0.0000247100000000, -0.0000140100000000 ] - [ -0.0003719700000000, -0.0001634200000000, -0.0002958400000000 ] - [ 0.0000540600000000, 0.0000037100000000, -0.0003195500000000 ] - [ -0.0002347400000000, 0.0003538900000000, 0.0002375000000000 ] - [ -0.0004910700000000, 0.0002328500000000, 0.0007279400000000 ] - [ 0.0007306000000000, -0.0041550200000000, 0.0028204300000000 ] - [ -0.0006030500000000, 0.0006370000000000, -0.0002259500000000 ] - [ 0.0001116400000000, 0.0003767500000000, 0.0003058900000000 ] - [ 0.0001537900000000, -0.0002790700000000, 0.0002242000000000 ] - [ 0.0000050500000000, 0.0001734600000000, -0.0004532300000000 ] - [ 0.0003001800000000, -0.0000061500000000, 0.0001784900000000 ] - [ -0.0003163200000000, 0.0001930700000000, -0.0003404100000000 ] - [ 0.0000809300000000, -0.0005221600000000, -0.0002323500000000 ] - [ -0.0000245200000000, -0.0003055700000000, -0.0001438000000000 ] - [ 0.0003738700000000, 0.0000082300000000, 0.0003294800000000 ] - [ 0.0000382600000000, -0.0008554000000000, 0.0021635900000000 ] - [ 0.0001501000000000, -0.0002832900000000, -0.0003289200000000 ] - [ 0.0001931800000000, 0.0000341100000000, 0.0006821700000000 ]- atom: 50 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003401600000000, -0.0002521400000000, 0.0006287500000000 ] - [ -0.0002049500000000, -0.0001835800000000, 0.0006785600000000 ] - [ -0.0005075500000000, 0.0002671700000000, -0.0002732300000000 ] - [ 0.0007553600000000, -0.0017794700000000, -0.0015789200000000 ] - [ -0.0002307000000000, -0.0012952100000000, -0.0000987600000000 ] - [ 0.0013047300000000, -0.0001387500000000, 0.0028200700000000 ] - [ -0.0004575000000000, 0.0001805800000000, 0.0009610800000000 ] - [ -0.0006486000000000, 0.0000868700000000, -0.0003683500000000 ] - [ -0.0001332300000000, 0.0001960900000000, 0.0001921900000000 ] - [ -0.0000561100000000, -0.0002493500000000, -0.0002000000000000 ] - [ 0.0001899300000000, -0.0001511500000000, 0.0002583800000000 ] - [ 0.0006908700000000, 0.0005399300000000, 0.0000908900000000 ] - [ 0.0001733700000000, 0.0002046100000000, -0.0004343300000000 ] - [ 0.0003960600000000, -0.0004380400000000, -0.0003541200000000 ] - [ -0.0001264500000000, -0.0009592600000000, 0.0012948300000000 ] - [ -0.0002191000000000, -0.0002504700000000, 0.0000718400000000 ] - [ -0.0010321100000000, 0.0053562300000000, -0.0032854400000000 ] - [ 0.0003418200000000, -0.0006099600000000, 0.0009513700000000 ] - [ -0.0003561100000000, 0.0003881500000000, -0.0002158100000000 ] - [ -0.0000090800000000, -0.0001230800000000, -0.0010149800000000 ] - [ -0.0007924100000000, -0.0000232600000000, 0.0001478600000000 ] - [ 0.0010973500000000, 0.0002408100000000, -0.0001326200000000 ] - [ 0.0004903000000000, -0.0001741900000000, -0.0005507800000000 ] - [ -0.0000994100000000, 0.0003102300000000, -0.0001950000000000 ] - [ -0.0001671700000000, -0.0005550700000000, 0.0003876800000000 ] - [ -0.0000805900000000, 0.0005377900000000, -0.0000542200000000 ] - [ 0.0001606100000000, 0.0006214700000000, -0.0002812000000000 ] - [ -0.0003923600000000, 0.0003916900000000, -0.0000721700000000 ] - [ -0.0000811900000000, -0.0008366800000000, 0.0007732200000000 ] - [ -0.0002599500000000, 0.0005012600000000, 0.0001824300000000 ] - [ 0.0000298900000000, 0.0007394600000000, 0.0009711400000000 ] - [ 0.0002380600000000, -0.0007348200000000, -0.0001589700000000 ] - [ -0.0001023300000000, 0.0002101000000000, -0.0001815900000000 ] - [ -0.0008717500000000, 0.0007050300000000, -0.0005943300000000 ] - [ -0.0007437400000000, 0.0006455100000000, 0.0008323000000000 ] - [ 0.0007156700000000, -0.0008778100000000, 0.0006803400000000 ] - [ -0.0002347900000000, -0.0004464000000000, -0.0003071600000000 ] - [ 0.0000913600000000, -0.0000508900000000, -0.0000843400000000 ] - [ -0.0008527900000000, -0.0005444100000000, -0.0025380800000000 ] - [ 0.0003693700000000, 0.0002826300000000, -0.0004706000000000 ] - [ -0.0035965900000000, 0.0011444900000000, -0.0029023300000000 ] - [ -0.0006329200000000, -0.0005709800000000, -0.0005807600000000 ] - [ -0.0007994700000000, -0.0007290900000000, -0.0010669500000000 ] - [ -0.0000654500000000, 0.0004247900000000, -0.0003164300000000 ] - [ 0.0029935300000000, -0.0004685500000000, -0.0025213100000000 ] - [ -0.0003270800000000, -0.0009475200000000, 0.0002703900000000 ] - [ -0.0012624500000000, 0.0008211800000000, -0.0014051900000000 ] - [ 0.0006167500000000, 0.0006011500000000, -0.0004733200000000 ] - [ -0.0002584000000000, 0.0000322500000000, 0.0004865300000000 ] - [ 0.0042788600000000, -0.0064152900000000, 0.0164705100000000 ] - [ -0.0002910400000000, 0.0003035000000000, -0.0006907900000000 ] - [ 0.0004017900000000, -0.0001928200000000, -0.0003866700000000 ] - [ -0.0001227000000000, -0.0002505100000000, -0.0002057800000000 ] - [ -0.0002813000000000, -0.0001878500000000, 0.0004038000000000 ] - [ 0.0000301600000000, 0.0000774100000000, -0.0004187500000000 ] - [ -0.0001128100000000, -0.0004016900000000, 0.0002477100000000 ] - [ -0.0004838600000000, 0.0000726900000000, 0.0002121300000000 ] - [ -0.0003302100000000, -0.0003045900000000, 0.0002457900000000 ] - [ 0.0000073500000000, 0.0003284700000000, -0.0006853400000000 ] - [ -0.0003042400000000, 0.0043126200000000, -0.0027599800000000 ] - [ 0.0007029300000000, -0.0002028200000000, 0.0003071000000000 ] - [ 0.0003748100000000, 0.0001934900000000, -0.0003543200000000 ] - [ -0.0000491200000000, -0.0001525400000000, -0.0002991400000000 ] - [ 0.0000439400000000, 0.0003132100000000, -0.0001115700000000 ] - [ 0.0001302000000000, -0.0000695200000000, -0.0002835600000000 ] - [ 0.0002008300000000, 0.0002315000000000, 0.0002607000000000 ] - [ 0.0000019700000000, 0.0003766000000000, -0.0001835300000000 ] - [ -0.0000238200000000, -0.0001795000000000, -0.0004227400000000 ] - [ 0.0001906300000000, -0.0000580700000000, 0.0001573300000000 ] - [ 0.0000087700000000, 0.0003720700000000, -0.0016016300000000 ] - [ 0.0003459600000000, -0.0002806300000000, 0.0003812700000000 ] - [ -0.0001119700000000, 0.0000749600000000, -0.0002510900000000 ]