# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d74ce34-3e1a-4590-87fb-f4796a0ae505/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 NaSb(PS3)2 / P2_1 (4) / materials id 561303](https://mdr.nims.go.jp/datasets/3032ff23-255c-4505-b440-78542d3d7b6f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.442188470000000, 0.000000000000000, 0.073888300000000 ] # a - [ 0.000000000000000, 7.351372230000000, 0.000000000000000 ] # b - [ -0.443200850000000, 0.000000000000000, 9.249640760000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.694388660000000, 0.451088170000000, 0.501667330000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.305611340000000, 0.951088170000000, 0.498332670000000 ] mass: 22.989769 - symbol: Sb # 3 coordinates: [ 0.804419780000000, 0.729418000000000, 0.983613410000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.195580220000000, 0.229418000000000, 0.016386590000000 ] mass: 121.760000 - symbol: P # 5 coordinates: [ 0.685640090000000, 0.172626010000000, 0.819225280000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.813566420000000, 0.952855470000000, 0.682947420000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.186433580000000, 0.452855470000000, 0.317052580000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.314359910000000, 0.672626010000000, 0.180774720000000 ] mass: 30.973762 - symbol: S # 9 coordinates: [ 0.647546900000000, 0.052706160000000, 0.019003230000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.067270540000000, 0.874016700000000, 0.810507330000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.867989270000000, 0.057026410000000, 0.492395930000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.132010730000000, 0.557026410000000, 0.507604070000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.599009580000000, 0.753390350000000, 0.703164420000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.932729460000000, 0.374016700000000, 0.189492670000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.913232090000000, 0.368491840000000, 0.823600570000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.419072640000000, 0.261680920000000, 0.726669410000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.086767910000000, 0.868491840000000, 0.176399430000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.580927360000000, 0.761680920000000, 0.273330590000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.352453100000000, 0.552706160000000, 0.980996770000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.400990420000000, 0.253390350000000, 0.296835580000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.155141493127557, 0.000000000000000, 0.007433676983624 ] # a* - [ 0.000000000000000, 0.136029025427270, 0.000000000000000 ] # b* - [ -0.001239306637316, 0.000000000000000, 0.108052924884072 ] # c*unit_cell: lattice: - [ 6.442188470000000, 0.000000000000000, 0.073888300000000 ] # a - [ 0.000000000000000, 7.351372230000000, 0.000000000000000 ] # b - [ -0.443200850000000, 0.000000000000000, 9.249640760000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.694388660000000, 0.451088170000000, 0.501667330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.305611340000000, 0.951088170000000, 0.498332670000000 ] mass: 22.989769 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.804419780000000, 0.729418000000000, 0.983613410000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.195580220000000, 0.229418000000000, 0.016386590000000 ] mass: 121.760000 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.685640090000000, 0.172626010000000, 0.819225280000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.813566420000000, 0.952855470000000, 0.682947420000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.186433580000000, 0.452855470000000, 0.317052580000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.314359910000000, 0.672626010000000, 0.180774720000000 ] mass: 30.973762 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.647546900000000, 0.052706160000000, 0.019003230000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.067270540000000, 0.874016700000000, 0.810507330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.867989270000000, 0.057026410000000, 0.492395930000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.132010730000000, 0.557026410000000, 0.507604070000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.599009580000000, 0.753390350000000, 0.703164420000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.932729460000000, 0.374016700000000, 0.189492670000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.913232090000000, 0.368491840000000, 0.823600570000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.419072640000000, 0.261680920000000, 0.726669410000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.086767910000000, 0.868491840000000, 0.176399430000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.580927360000000, 0.761680920000000, 0.273330590000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.352453100000000, 0.552706160000000, 0.980996770000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.400990420000000, 0.253390350000000, 0.296835580000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 12.884376939999999, 0.000000000000000, 0.147776600000000 ] # a - [ 0.000000000000000, 14.702744460000000, 0.000000000000000 ] # b - [ -0.443200850000000, 0.000000000000000, 9.249640760000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.347194330000000, 0.225544085000000, 0.501667330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.847194330000000, 0.225544085000000, 0.501667330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.347194330000000, 0.725544085000000, 0.501667330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.847194330000000, 0.725544085000000, 0.501667330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.152805670000000, 0.475544085000000, 0.498332670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.652805670000000, 0.475544085000000, 0.498332670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.152805670000000, 0.975544085000000, 0.498332670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.652805670000000, 0.975544085000000, 0.498332670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Sb # 9 coordinates: [ 0.402209890000000, 0.364709000000000, 0.983613410000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.902209890000000, 0.364709000000000, 0.983613410000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 11 coordinates: [ 0.402209890000000, 0.864709000000000, 0.983613410000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 12 coordinates: [ 0.902209890000000, 0.864709000000000, 0.983613410000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 13 coordinates: [ 0.097790110000000, 0.114709000000000, 0.016386590000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.597790110000000, 0.114709000000000, 0.016386590000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 15 coordinates: [ 0.097790110000000, 0.614709000000000, 0.016386590000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 16 coordinates: [ 0.597790110000000, 0.614709000000000, 0.016386590000000 ] mass: 121.760000 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.342820045000000, 0.086313005000000, 0.819225280000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.842820045000000, 0.086313005000000, 0.819225280000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.342820045000000, 0.586313005000000, 0.819225280000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.842820045000000, 0.586313005000000, 0.819225280000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.406783210000000, 0.476427735000000, 0.682947420000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.906783210000000, 0.476427735000000, 0.682947420000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.406783210000000, 0.976427735000000, 0.682947420000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.906783210000000, 0.976427735000000, 0.682947420000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.093216790000000, 0.226427735000000, 0.317052580000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.593216790000000, 0.226427735000000, 0.317052580000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.093216790000000, 0.726427735000000, 0.317052580000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.593216790000000, 0.726427735000000, 0.317052580000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.157179955000000, 0.336313005000000, 0.180774720000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.657179955000000, 0.336313005000000, 0.180774720000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.157179955000000, 0.836313005000000, 0.180774720000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.657179955000000, 0.836313005000000, 0.180774720000000 ] mass: 30.973762 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.323773450000000, 0.026353080000000, 0.019003230000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.823773450000000, 0.026353080000000, 0.019003230000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.323773450000000, 0.526353080000000, 0.019003230000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.823773450000000, 0.526353080000000, 0.019003230000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.033635270000000, 0.437008350000000, 0.810507330000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.533635270000000, 0.437008350000000, 0.810507330000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.033635270000000, 0.937008350000000, 0.810507330000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.533635270000000, 0.937008350000000, 0.810507330000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.433994635000000, 0.028513205000000, 0.492395930000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.933994635000000, 0.028513205000000, 0.492395930000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.433994635000000, 0.528513205000000, 0.492395930000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.933994635000000, 0.528513205000000, 0.492395930000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.066005365000000, 0.278513205000000, 0.507604070000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.566005365000000, 0.278513205000000, 0.507604070000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.066005365000000, 0.778513205000000, 0.507604070000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.566005365000000, 0.778513205000000, 0.507604070000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.299504790000000, 0.376695175000000, 0.703164420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.799504790000000, 0.376695175000000, 0.703164420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.299504790000000, 0.876695175000000, 0.703164420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.799504790000000, 0.876695175000000, 0.703164420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.466364730000000, 0.187008350000000, 0.189492670000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.966364730000000, 0.187008350000000, 0.189492670000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.466364730000000, 0.687008350000000, 0.189492670000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.966364730000000, 0.687008350000000, 0.189492670000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.456616045000000, 0.184245920000000, 0.823600570000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.956616045000000, 0.184245920000000, 0.823600570000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.456616045000000, 0.684245920000000, 0.823600570000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.956616045000000, 0.684245920000000, 0.823600570000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.209536320000000, 0.130840460000000, 0.726669410000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.709536320000000, 0.130840460000000, 0.726669410000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.209536320000000, 0.630840460000000, 0.726669410000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.709536320000000, 0.630840460000000, 0.726669410000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.043383955000000, 0.434245920000000, 0.176399430000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.543383955000000, 0.434245920000000, 0.176399430000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.043383955000000, 0.934245920000000, 0.176399430000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.543383955000000, 0.934245920000000, 0.176399430000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.290463680000000, 0.380840460000000, 0.273330590000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.790463680000000, 0.380840460000000, 0.273330590000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.290463680000000, 0.880840460000000, 0.273330590000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.790463680000000, 0.880840460000000, 0.273330590000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.176226550000000, 0.276353080000000, 0.980996770000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.676226550000000, 0.276353080000000, 0.980996770000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.176226550000000, 0.776353080000000, 0.980996770000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.676226550000000, 0.776353080000000, 0.980996770000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.200495210000000, 0.126695175000000, 0.296835580000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.700495210000000, 0.126695175000000, 0.296835580000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.200495210000000, 0.626695175000000, 0.296835580000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.700495210000000, 0.626695175000000, 0.296835580000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 1.344574820000000, 0.122949630000000, 0.172386780000000 ] - [ -0.114946730000000, 1.246987190000000, -0.019916400000000 ] - [ -0.038434050000000, -0.270689490000000, 1.873926670000000 ]- # 2 (Na) - [ 1.344574820000000, -0.122949630000000, 0.172386780000000 ] - [ 0.114946730000000, 1.246987190000000, 0.019916400000000 ] - [ -0.038434050000000, 0.270689490000000, 1.873926670000000 ]- # 3 (Sb) - [ 4.349332190000000, -0.221158470000000, 0.186360620000000 ] - [ 0.317298590000000, 5.129517750000000, -0.652401430000000 ] - [ 0.176022750000000, -0.394938930000000, 3.707295230000000 ]- # 4 (Sb) - [ 4.349332190000000, 0.221158470000000, 0.186360620000000 ] - [ -0.317298590000000, 5.129517750000000, 0.652401430000000 ] - [ 0.176022750000000, 0.394938930000000, 3.707295230000000 ]- # 5 (P) - [ 3.072404410000000, 0.634458980000000, 0.889339240000000 ] - [ 0.874752760000000, 2.356540730000000, -1.396470430000000 ] - [ 0.488711390000000, 0.569556740000000, 0.500590610000000 ]- # 6 (P) - [ 0.850142010000000, 0.026609800000000, -0.133931370000000 ] - [ 0.228531800000000, 1.733872270000000, -0.237747130000000 ] - [ -0.330593420000000, -1.097546380000000, 3.458885200000000 ]- # 7 (P) - [ 0.850142010000000, -0.026609800000000, -0.133931370000000 ] - [ -0.228531800000000, 1.733872270000000, 0.237747130000000 ] - [ -0.330593420000000, 1.097546380000000, 3.458885200000000 ]- # 8 (P) - [ 3.072404410000000, -0.634458980000000, 0.889339240000000 ] - [ -0.874752760000000, 2.356540730000000, 1.396470430000000 ] - [ 0.488711390000000, -0.569556740000000, 0.500590610000000 ]- # 9 (S) - [ -1.485443920000000, 0.992757070000000, -0.190172780000000 ] - [ 0.838059140000000, -2.620757410000000, 0.468576190000000 ] - [ 0.067491240000000, -0.010503420000000, -0.988142070000000 ]- # 10 (S) - [ -1.507711600000000, -0.475348360000000, 0.271038520000000 ] - [ -0.374544300000000, -1.432874300000000, 0.310769850000000 ] - [ 0.058069270000000, 0.298064020000000, -1.769272370000000 ]- # 11 (S) - [ -0.784291350000000, -0.001810400000000, 0.221070120000000 ] - [ -0.017868100000000, -0.931264250000000, 0.337605550000000 ] - [ 0.511312680000000, 0.647441900000000, -2.501775970000000 ]- # 12 (S) - [ -0.784291350000000, 0.001810400000000, 0.221070120000000 ] - [ 0.017868100000000, -0.931264250000000, -0.337605550000000 ] - [ 0.511312680000000, -0.647441900000000, -2.501775970000000 ]- # 13 (S) - [ -1.193546800000000, -0.169628590000000, -0.637716810000000 ] - [ -0.562382610000000, -1.841410720000000, 0.034708930000000 ] - [ -0.315613020000000, 0.202545650000000, -1.935981800000000 ]- # 14 (S) - [ -1.507711600000000, 0.475348360000000, 0.271038520000000 ] - [ 0.374544300000000, -1.432874300000000, -0.310769850000000 ] - [ 0.058069270000000, -0.298064020000000, -1.769272370000000 ]- # 15 (S) - [ -2.113917550000000, -0.247260720000000, -0.834070930000000 ] - [ -0.678704170000000, -2.472582520000000, -0.156814580000000 ] - [ -0.795048220000000, -0.166277800000000, -1.113804080000000 ]- # 16 (S) - [ -2.531542230000000, 0.192850360000000, 0.055696630000000 ] - [ 0.486697430000000, -1.168028730000000, -0.085095950000000 ] - [ 0.178081410000000, -0.277043810000000, -1.231721440000000 ]- # 17 (S) - [ -2.113917550000000, 0.247260720000000, -0.834070930000000 ] - [ 0.678704170000000, -2.472582520000000, 0.156814580000000 ] - [ -0.795048220000000, 0.166277800000000, -1.113804080000000 ]- # 18 (S) - [ -2.531542230000000, -0.192850360000000, 0.055696630000000 ] - [ -0.486697430000000, -1.168028730000000, 0.085095950000000 ] - [ 0.178081410000000, 0.277043810000000, -1.231721440000000 ]- # 19 (S) - [ -1.485443920000000, -0.992757070000000, -0.190172780000000 ] - [ -0.838059140000000, -2.620757410000000, -0.468576190000000 ] - [ 0.067491240000000, 0.010503420000000, -0.988142070000000 ]- # 20 (S) - [ -1.193546800000000, 0.169628590000000, -0.637716810000000 ] - [ 0.562382610000000, -1.841410720000000, -0.034708930000000 ] - [ -0.315613020000000, -0.202545650000000, -1.935981800000000 ]dielectric_constant: - [ 7.079785230000000, 0.000000000000000, 0.168386810000000 ] - [ 0.000000000000000, 7.612406980000000, 0.000000000000000 ] - [ 0.168340670000000, 0.000000000000000, 6.801141410000000 ]displacements:- atom: 1 displacement: [ 0.0099993423245121, 0.0000000000000000, 0.0001146868659489 ] forces: - [ -0.0130290500000000, -0.0024456300000000, -0.0000741800000000 ] - [ 0.0002852900000000, -0.0003960600000000, 0.0005541700000000 ] - [ -0.0007816400000000, -0.0005225900000000, 0.0004438000000000 ] - [ -0.0006865200000000, -0.0004794700000000, 0.0005047900000000 ] - [ 0.0007661100000000, -0.0010261800000000, -0.0005524200000000 ] - [ 0.0009246700000000, 0.0000702500000000, -0.0003922700000000 ] - [ 0.0007665100000000, 0.0000842400000000, -0.0005688500000000 ] - [ 0.0009241300000000, -0.0007545300000000, -0.0003975100000000 ] - [ -0.0063099900000000, -0.0099407800000000, -0.0081993100000000 ] - [ -0.0038103000000000, -0.0109674100000000, -0.0077280200000000 ] - [ -0.0050072100000000, -0.0106309700000000, -0.0075894500000000 ] - [ -0.0044611200000000, -0.0108707300000000, -0.0078878400000000 ] - [ 0.0061897400000000, -0.0106959500000000, 0.0094846900000000 ] - [ 0.0060665200000000, -0.0116985700000000, 0.0066430000000000 ] - [ 0.0047441700000000, -0.0110769900000000, 0.0080219400000000 ] - [ 0.0048244200000000, -0.0104188700000000, 0.0076594400000000 ] - [ -0.0201496400000000, -0.0089535700000000, 0.0064298700000000 ] - [ -0.0145961000000000, -0.0082112200000000, 0.0078969700000000 ] - [ -0.0157332500000000, -0.0087306400000000, 0.0075850800000000 ] - [ -0.0158518900000000, -0.0088090600000000, 0.0077191400000000 ] - [ 0.0020031200000000, 0.0020386000000000, 0.0022529500000000 ] - [ 0.0032321400000000, 0.0021240100000000, 0.0012078800000000 ] - [ 0.0024463500000000, 0.0018919800000000, 0.0036120200000000 ] - [ 0.0031302600000000, 0.0019650700000000, 0.0011468600000000 ] - [ -0.0007806800000000, 0.0021352900000000, 0.0016806600000000 ] - [ -0.0005969300000000, -0.0000143900000000, -0.0068038400000000 ] - [ -0.0029109300000000, 0.0020672300000000, -0.0013972200000000 ] - [ -0.0031067300000000, 0.0020102500000000, -0.0014417600000000 ] - [ 0.0163812000000000, -0.0098364300000000, -0.0071298400000000 ] - [ 0.0163087400000000, -0.0073566700000000, -0.0075951200000000 ] - [ 0.0155735900000000, -0.0086110900000000, -0.0076706300000000 ] - [ 0.0161917900000000, -0.0088863000000000, -0.0076255200000000 ] - [ -0.0072394700000000, 0.0093678700000000, 0.0010965700000000 ] - [ -0.0086606900000000, 0.0097922300000000, 0.0008490500000000 ] - [ -0.0079931500000000, 0.0092507700000000, 0.0009528300000000 ] - [ -0.0083119100000000, 0.0098213100000000, 0.0008314700000000 ] - [ 0.0013906800000000, 0.0083063700000000, 0.0052983800000000 ] - [ 0.0021796500000000, 0.0085062600000000, 0.0050777900000000 ] - [ 0.0013923100000000, 0.0083722600000000, 0.0051814100000000 ] - [ 0.0020555500000000, 0.0084233300000000, 0.0049965100000000 ] - [ 0.0031911900000000, -0.0007993300000000, -0.0052754500000000 ] - [ 0.0020559900000000, -0.0002401000000000, -0.0036584400000000 ] - [ 0.0024748900000000, -0.0002734800000000, -0.0039975900000000 ] - [ 0.0020975600000000, -0.0001473500000000, -0.0037803300000000 ] - [ -0.0035944500000000, -0.0002631600000000, 0.0029036900000000 ] - [ 0.0030397600000000, 0.0024009100000000, 0.0064605300000000 ] - [ -0.0022386400000000, -0.0001858700000000, 0.0038389600000000 ] - [ -0.0022383900000000, -0.0001388800000000, 0.0038573700000000 ] - [ 0.0048357200000000, -0.0052210400000000, 0.0101673700000000 ] - [ 0.0032605400000000, -0.0039648700000000, 0.0111459100000000 ] - [ 0.0039131900000000, -0.0037138300000000, 0.0108403800000000 ] - [ 0.0033328300000000, -0.0040288600000000, 0.0112364800000000 ] - [ -0.0025978300000000, 0.0088932500000000, -0.0042650700000000 ] - [ -0.0020062400000000, 0.0085485900000000, -0.0056548100000000 ] - [ -0.0016842900000000, 0.0083919400000000, -0.0051724400000000 ] - [ -0.0016847200000000, 0.0084361600000000, -0.0052263800000000 ] - [ 0.0124047900000000, 0.0119006800000000, -0.0042908500000000 ] - [ 0.0107463800000000, 0.0115843900000000, -0.0057391400000000 ] - [ 0.0117983300000000, 0.0117988500000000, -0.0049843600000000 ] - [ 0.0115599400000000, 0.0115911000000000, -0.0050787700000000 ] - [ -0.0063053300000000, -0.0072054400000000, -0.0039535400000000 ] - [ -0.0095402900000000, -0.0076151600000000, -0.0038005500000000 ] - [ -0.0087297300000000, -0.0075057000000000, -0.0040562300000000 ] - [ -0.0088644700000000, -0.0075103100000000, -0.0039750600000000 ] - [ -0.0119698700000000, 0.0121531100000000, 0.0047885200000000 ] - [ -0.0113268400000000, 0.0111265600000000, 0.0054634800000000 ] - [ -0.0116383400000000, 0.0113461200000000, 0.0050088000000000 ] - [ -0.0116973900000000, 0.0116927200000000, 0.0049621000000000 ] - [ 0.0092374000000000, -0.0070928600000000, 0.0033402800000000 ] - [ 0.0081991600000000, -0.0078682200000000, 0.0043084200000000 ] - [ 0.0088644900000000, -0.0076652300000000, 0.0038829100000000 ] - [ 0.0086784200000000, -0.0074598800000000, 0.0040592900000000 ] - [ 0.0082476100000000, 0.0097193600000000, -0.0012765600000000 ] - [ 0.0077686600000000, 0.0092424700000000, -0.0003005700000000 ] - [ 0.0083031600000000, 0.0097570100000000, -0.0008685500000000 ] - [ 0.0080693200000000, 0.0095058000000000, -0.0008505600000000 ] - [ -0.0027408100000000, -0.0027072800000000, -0.0112302300000000 ] - [ -0.0039641000000000, -0.0034228800000000, -0.0103965100000000 ] - [ -0.0035105700000000, -0.0040302400000000, -0.0112685900000000 ] - [ -0.0035067600000000, -0.0039222800000000, -0.0112373800000000 ]- atom: 1 displacement: [ -0.0099993423245121, 0.0000000000000000, -0.0001146868659489 ] forces: - [ 0.0113050100000000, 0.0015368500000000, 0.0010757900000000 ] - [ -0.0017470600000000, -0.0005624800000000, 0.0004013400000000 ] - [ -0.0006816900000000, -0.0004346200000000, 0.0005109000000000 ] - [ -0.0007756700000000, -0.0004775900000000, 0.0004502700000000 ] - [ 0.0006950000000000, 0.0000693900000000, -0.0004033600000000 ] - [ 0.0005394200000000, -0.0010275500000000, -0.0005630000000000 ] - [ 0.0006964300000000, -0.0010463100000000, -0.0003864600000000 ] - [ 0.0005374000000000, -0.0002064300000000, -0.0005580600000000 ] - [ -0.0032865100000000, -0.0115052800000000, -0.0075249800000000 ] - [ -0.0057770000000000, -0.0104797900000000, -0.0079882700000000 ] - [ -0.0045790400000000, -0.0108194300000000, -0.0081307600000000 ] - [ -0.0051269400000000, -0.0105787600000000, -0.0078297000000000 ] - [ 0.0034014900000000, -0.0107541300000000, 0.0062297400000000 ] - [ 0.0035192400000000, -0.0097508600000000, 0.0090713500000000 ] - [ 0.0048456500000000, -0.0103712200000000, 0.0076964800000000 ] - [ 0.0047625400000000, -0.0110279600000000, 0.0080580900000000 ] - [ -0.0116588100000000, -0.0085556500000000, 0.0089103400000000 ] - [ -0.0172148500000000, -0.0093022500000000, 0.0074555600000000 ] - [ -0.0160760800000000, -0.0087838100000000, 0.0077674500000000 ] - [ -0.0159598000000000, -0.0087030200000000, 0.0076334500000000 ] - [ 0.0040451600000000, 0.0020777000000000, 0.0004902300000000 ] - [ 0.0028297000000000, 0.0020016700000000, 0.0015368600000000 ] - [ 0.0036207900000000, 0.0022366900000000, -0.0008785800000000 ] - [ 0.0029316600000000, 0.0021579400000000, 0.0015980400000000 ] - [ -0.0052999400000000, 0.0019710900000000, -0.0044740700000000 ] - [ -0.0054351600000000, 0.0041382000000000, 0.0040439300000000 ] - [ -0.0031509700000000, 0.0020570000000000, -0.0013461400000000 ] - [ -0.0029562100000000, 0.0021145200000000, -0.0013002700000000 ] - [ 0.0154445900000000, -0.0076645200000000, -0.0082214000000000 ] - [ 0.0155026600000000, -0.0101498600000000, -0.0077571600000000 ] - [ 0.0162376400000000, -0.0089021300000000, -0.0076817600000000 ] - [ 0.0156186000000000, -0.0086264400000000, -0.0077272100000000 ] - [ -0.0091013400000000, 0.0098412000000000, 0.0006455000000000 ] - [ -0.0076782200000000, 0.0094132600000000, 0.0008936300000000 ] - [ -0.0083459200000000, 0.0099532700000000, 0.0007915100000000 ] - [ -0.0080269200000000, 0.0093827800000000, 0.0009109700000000 ] - [ 0.0019840200000000, 0.0085091500000000, 0.0051265500000000 ] - [ 0.0011954600000000, 0.0083097100000000, 0.0053477100000000 ] - [ 0.0019812800000000, 0.0084443300000000, 0.0052442000000000 ] - [ 0.0013177400000000, 0.0083921200000000, 0.0054323200000000 ] - [ 0.0012687700000000, 0.0004094800000000, -0.0023607000000000 ] - [ 0.0024050300000000, -0.0001277300000000, -0.0039838800000000 ] - [ 0.0019874900000000, -0.0000953900000000, -0.0036439300000000 ] - [ 0.0023642300000000, -0.0002230200000000, -0.0038616800000000 ] - [ -0.0008607400000000, -0.0001012600000000, 0.0047527200000000 ] - [ -0.0071808700000000, -0.0026724500000000, 0.0011853400000000 ] - [ -0.0022232900000000, -0.0001830800000000, 0.0038037700000000 ] - [ -0.0022221800000000, -0.0002307800000000, 0.0037845500000000 ] - [ 0.0021888200000000, -0.0027517400000000, 0.0123820800000000 ] - [ 0.0037434400000000, -0.0040128500000000, 0.0113966100000000 ] - [ 0.0030904200000000, -0.0042628100000000, 0.0117036400000000 ] - [ 0.0036712600000000, -0.0039474200000000, 0.0113074500000000 ] - [ -0.0007793300000000, 0.0079217100000000, -0.0061630200000000 ] - [ -0.0013762700000000, 0.0082717500000000, -0.0047668000000000 ] - [ -0.0016889100000000, 0.0084238200000000, -0.0052529800000000 ] - [ -0.0016898700000000, 0.0083802000000000, -0.0051991700000000 ] - [ 0.0108834400000000, 0.0112705900000000, -0.0057980700000000 ] - [ 0.0125354600000000, 0.0115868900000000, -0.0043598400000000 ] - [ 0.0114854200000000, 0.0113757400000000, -0.0051142300000000 ] - [ 0.0117214200000000, 0.0115791500000000, -0.0050211900000000 ] - [ -0.0112751300000000, -0.0078836500000000, -0.0040069800000000 ] - [ -0.0080047800000000, -0.0074433900000000, -0.0042077800000000 ] - [ -0.0088157300000000, -0.0075523900000000, -0.0039522700000000 ] - [ -0.0086801100000000, -0.0075479900000000, -0.0040341600000000 ] - [ -0.0113176800000000, 0.0110166100000000, 0.0053113200000000 ] - [ -0.0119531100000000, 0.0120429600000000, 0.0046401200000000 ] - [ -0.0116452000000000, 0.0118250700000000, 0.0050916300000000 ] - [ -0.0115845700000000, 0.0114782600000000, 0.0051391800000000 ] - [ 0.0082971600000000, -0.0079695500000000, 0.0046639000000000 ] - [ 0.0093450900000000, -0.0071903000000000, 0.0037004100000000 ] - [ 0.0086793900000000, -0.0073921600000000, 0.0041260100000000 ] - [ 0.0088666800000000, -0.0075977600000000, 0.0039495600000000 ] - [ 0.0080890500000000, 0.0094817900000000, -0.0004637300000000 ] - [ 0.0085693700000000, 0.0099611700000000, -0.0014388900000000 ] - [ 0.0080352800000000, 0.0094471300000000, -0.0008733700000000 ] - [ 0.0082701400000000, 0.0096986000000000, -0.0008916000000000 ] - [ -0.0043026900000000, -0.0053061300000000, -0.0113688500000000 ] - [ -0.0030402400000000, -0.0045533300000000, -0.0121431000000000 ] - [ -0.0034937600000000, -0.0039472500000000, -0.0112760200000000 ] - [ -0.0034962400000000, -0.0040552200000000, -0.0113070700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0026592600000000, -0.0102841300000000, -0.0013995200000000 ] - [ -0.0006488600000000, -0.0006245900000000, 0.0005077400000000 ] - [ -0.0007751600000000, -0.0000545300000000, 0.0004748100000000 ] - [ -0.0007316000000000, -0.0003921600000000, 0.0004717100000000 ] - [ 0.0001640900000000, -0.0000150500000000, -0.0005522600000000 ] - [ 0.0010054700000000, -0.0004083500000000, -0.0004895400000000 ] - [ 0.0012754000000000, -0.0000183800000000, -0.0003961700000000 ] - [ 0.0001827100000000, -0.0004069800000000, -0.0004058500000000 ] - [ -0.0032446400000000, -0.0119619300000000, -0.0065191000000000 ] - [ -0.0050144000000000, -0.0113611100000000, -0.0081139100000000 ] - [ -0.0047832300000000, -0.0095922700000000, -0.0084150700000000 ] - [ -0.0046508800000000, -0.0104752000000000, -0.0078642300000000 ] - [ 0.0061521500000000, -0.0115981900000000, 0.0082810300000000 ] - [ 0.0040386600000000, -0.0107319900000000, 0.0072361400000000 ] - [ 0.0044536900000000, -0.0101432100000000, 0.0079783700000000 ] - [ 0.0051025000000000, -0.0100117800000000, 0.0081772200000000 ] - [ -0.0168574600000000, -0.0086217000000000, 0.0057764500000000 ] - [ -0.0157755300000000, -0.0084361700000000, 0.0076162100000000 ] - [ -0.0161490100000000, -0.0079778500000000, 0.0076273700000000 ] - [ -0.0157803300000000, -0.0087223400000000, 0.0076874800000000 ] - [ 0.0049776900000000, 0.0046330600000000, 0.0016879300000000 ] - [ 0.0029706500000000, 0.0021521800000000, 0.0013122600000000 ] - [ 0.0044858600000000, 0.0040571500000000, -0.0035149900000000 ] - [ 0.0031035700000000, 0.0020341200000000, 0.0013896100000000 ] - [ -0.0020725800000000, -0.0006443900000000, -0.0023804200000000 ] - [ -0.0035091900000000, 0.0004968300000000, -0.0034299600000000 ] - [ -0.0031672900000000, 0.0024079700000000, -0.0013481900000000 ] - [ -0.0030808300000000, 0.0023305100000000, -0.0010554700000000 ] - [ 0.0127957200000000, -0.0103540800000000, -0.0089314600000000 ] - [ 0.0164612200000000, -0.0092917000000000, -0.0078150300000000 ] - [ 0.0162825300000000, -0.0085921700000000, -0.0074640500000000 ] - [ 0.0155704900000000, -0.0083220600000000, -0.0076291900000000 ] - [ -0.0080173400000000, 0.0093507300000000, 0.0014504500000000 ] - [ -0.0081600900000000, 0.0095788200000000, 0.0009022200000000 ] - [ -0.0081781000000000, 0.0095202400000000, 0.0005228400000000 ] - [ -0.0081676900000000, 0.0096176500000000, 0.0008956500000000 ] - [ 0.0017168200000000, 0.0083940400000000, 0.0051732900000000 ] - [ 0.0012556200000000, 0.0080351000000000, 0.0048580700000000 ] - [ 0.0016070500000000, 0.0084074600000000, 0.0052568300000000 ] - [ 0.0016176500000000, 0.0079652100000000, 0.0063677600000000 ] - [ 0.0009317900000000, 0.0007479200000000, -0.0010207100000000 ] - [ 0.0021681200000000, -0.0001767700000000, -0.0038100400000000 ] - [ 0.0020790000000000, -0.0008072000000000, -0.0038078400000000 ] - [ 0.0022722600000000, -0.0001998800000000, -0.0038233600000000 ] - [ -0.0019188800000000, 0.0005613000000000, 0.0042479000000000 ] - [ -0.0005977500000000, 0.0010607500000000, 0.0051883800000000 ] - [ -0.0022348900000000, -0.0003387600000000, 0.0037934200000000 ] - [ -0.0021949100000000, -0.0004671400000000, 0.0035824900000000 ] - [ 0.0008854100000000, -0.0021409200000000, 0.0127857400000000 ] - [ 0.0035118600000000, -0.0039951500000000, 0.0113222600000000 ] - [ 0.0031372100000000, -0.0045571600000000, 0.0121453700000000 ] - [ 0.0034726300000000, -0.0040046500000000, 0.0112703900000000 ] - [ -0.0013841600000000, 0.0086138900000000, -0.0049072600000000 ] - [ -0.0023076800000000, 0.0093806700000000, -0.0050247800000000 ] - [ -0.0016557500000000, 0.0082339100000000, -0.0052443100000000 ] - [ -0.0016299400000000, 0.0081828100000000, -0.0053057200000000 ] - [ 0.0123212300000000, 0.0121030900000000, -0.0044843000000000 ] - [ 0.0112604700000000, 0.0118034800000000, -0.0053407700000000 ] - [ 0.0113170500000000, 0.0106323600000000, -0.0052981800000000 ] - [ 0.0116421200000000, 0.0114489500000000, -0.0050312400000000 ] - [ -0.0084821500000000, -0.0067739000000000, -0.0033367900000000 ] - [ -0.0088568600000000, -0.0075828100000000, -0.0038766300000000 ] - [ -0.0085025100000000, -0.0079125000000000, -0.0041067300000000 ] - [ -0.0088126100000000, -0.0076010100000000, -0.0040586100000000 ] - [ -0.0108307200000000, 0.0118879800000000, 0.0054194300000000 ] - [ -0.0122036600000000, 0.0115806400000000, 0.0046760000000000 ] - [ -0.0116993800000000, 0.0114213000000000, 0.0049874600000000 ] - [ -0.0114271000000000, 0.0113945400000000, 0.0053212400000000 ] - [ 0.0100990900000000, -0.0053166100000000, 0.0044206700000000 ] - [ 0.0086026800000000, -0.0073726600000000, 0.0040920100000000 ] - [ 0.0085252300000000, -0.0076279800000000, 0.0040694900000000 ] - [ 0.0088275600000000, -0.0076225000000000, 0.0040073500000000 ] - [ 0.0086278200000000, 0.0104081700000000, -0.0005674900000000 ] - [ 0.0083222000000000, 0.0100380700000000, -0.0007173300000000 ] - [ 0.0079521700000000, 0.0092872900000000, -0.0009442500000000 ] - [ 0.0080993500000000, 0.0091388400000000, -0.0009372600000000 ] - [ -0.0027643500000000, -0.0014937700000000, -0.0103098100000000 ] - [ -0.0035200200000000, -0.0033463400000000, -0.0106843600000000 ] - [ -0.0033700800000000, -0.0042257300000000, -0.0112145900000000 ] - [ -0.0034579200000000, -0.0043012600000000, -0.0114042600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012647000000000, 0.0092976700000000, 0.0022755500000000 ] - [ -0.0008133900000000, -0.0003308800000000, 0.0004478900000000 ] - [ -0.0006867100000000, -0.0008974500000000, 0.0004803400000000 ] - [ -0.0007293800000000, -0.0005640500000000, 0.0004840700000000 ] - [ 0.0012930000000000, -0.0009395100000000, -0.0004034400000000 ] - [ 0.0004573000000000, -0.0005520600000000, -0.0004665200000000 ] - [ 0.0001808100000000, -0.0009429900000000, -0.0005598100000000 ] - [ 0.0012822800000000, -0.0005510400000000, -0.0005501100000000 ] - [ -0.0063373400000000, -0.0094873700000000, -0.0091943600000000 ] - [ -0.0045759900000000, -0.0100867500000000, -0.0076062500000000 ] - [ -0.0048063200000000, -0.0118524000000000, -0.0073011400000000 ] - [ -0.0049368800000000, -0.0109682300000000, -0.0078556000000000 ] - [ 0.0034362700000000, -0.0098536900000000, 0.0074426400000000 ] - [ 0.0055406500000000, -0.0107067900000000, 0.0084853400000000 ] - [ 0.0051328000000000, -0.0113035900000000, 0.0077407700000000 ] - [ 0.0044859300000000, -0.0114335100000000, 0.0075422300000000 ] - [ -0.0149630400000000, -0.0088812000000000, 0.0095822000000000 ] - [ -0.0160413500000000, -0.0090742500000000, 0.0077292100000000 ] - [ -0.0156660000000000, -0.0095303700000000, 0.0077193600000000 ] - [ -0.0160346500000000, -0.0087892300000000, 0.0076588300000000 ] - [ 0.0010742600000000, -0.0004974400000000, 0.0010700300000000 ] - [ 0.0030867400000000, 0.0019717400000000, 0.0014278900000000 ] - [ 0.0015683100000000, 0.0000515700000000, 0.0062773200000000 ] - [ 0.0029550500000000, 0.0020919900000000, 0.0013502300000000 ] - [ -0.0039766400000000, 0.0047690000000000, -0.0003476400000000 ] - [ -0.0025586800000000, 0.0036362900000000, 0.0007056500000000 ] - [ -0.0028918600000000, 0.0017172900000000, -0.0013914000000000 ] - [ -0.0029772800000000, 0.0017949400000000, -0.0016859100000000 ] - [ 0.0190132000000000, -0.0071621200000000, -0.0064125000000000 ] - [ 0.0153571700000000, -0.0082255300000000, -0.0075307100000000 ] - [ 0.0155300100000000, -0.0089172700000000, -0.0078819900000000 ] - [ 0.0162459800000000, -0.0091886700000000, -0.0077153500000000 ] - [ -0.0083183200000000, 0.0098474600000000, 0.0003075900000000 ] - [ -0.0081751500000000, 0.0096221200000000, 0.0008552700000000 ] - [ -0.0081594200000000, 0.0096836800000000, 0.0012332000000000 ] - [ -0.0081697400000000, 0.0095859100000000, 0.0008618000000000 ] - [ 0.0016601300000000, 0.0084230300000000, 0.0052605300000000 ] - [ 0.0021183200000000, 0.0087802700000000, 0.0055743000000000 ] - [ 0.0017686700000000, 0.0084082000000000, 0.0051773400000000 ] - [ 0.0017595300000000, 0.0088534600000000, 0.0040590900000000 ] - [ 0.0035947200000000, -0.0012456500000000, -0.0066293000000000 ] - [ 0.0022993800000000, -0.0001889900000000, -0.0038291900000000 ] - [ 0.0023877900000000, 0.0004373700000000, -0.0038352200000000 ] - [ 0.0021951900000000, -0.0001648300000000, -0.0038164400000000 ] - [ -0.0025524900000000, -0.0009240900000000, 0.0033907300000000 ] - [ -0.0038549900000000, -0.0014394600000000, 0.0024466300000000 ] - [ -0.0022330400000000, -0.0000262600000000, 0.0038472700000000 ] - [ -0.0022738700000000, 0.0001019800000000, 0.0040589000000000 ] - [ 0.0060883400000000, -0.0057310700000000, 0.0098609800000000 ] - [ 0.0034949700000000, -0.0039761600000000, 0.0112315500000000 ] - [ 0.0038695800000000, -0.0034138800000000, 0.0104035000000000 ] - [ 0.0035331700000000, -0.0039685300000000, 0.0112825800000000 ] - [ -0.0019906000000000, 0.0081997400000000, -0.0055293500000000 ] - [ -0.0010680100000000, 0.0074366300000000, -0.0054088400000000 ] - [ -0.0017214400000000, 0.0085820300000000, -0.0051891100000000 ] - [ -0.0017461700000000, 0.0086333400000000, -0.0051278300000000 ] - [ 0.0109658400000000, 0.0110674500000000, -0.0056071700000000 ] - [ 0.0120244300000000, 0.0113709600000000, -0.0047501600000000 ] - [ 0.0119690600000000, 0.0125429300000000, -0.0047914700000000 ] - [ 0.0116434000000000, 0.0117246700000000, -0.0050582100000000 ] - [ -0.0090719300000000, -0.0082967900000000, -0.0046402800000000 ] - [ -0.0086827700000000, -0.0074771200000000, -0.0041209000000000 ] - [ -0.0090375700000000, -0.0071479900000000, -0.0038906000000000 ] - [ -0.0087287800000000, -0.0074587600000000, -0.0039381400000000 ] - [ -0.0124540400000000, 0.0112870100000000, 0.0046715300000000 ] - [ -0.0110870900000000, 0.0115948500000000, 0.0054115100000000 ] - [ -0.0115870600000000, 0.0117514500000000, 0.0051026700000000 ] - [ -0.0118602800000000, 0.0117780800000000, 0.0047676300000000 ] - [ 0.0074292100000000, -0.0096948700000000, 0.0035269300000000 ] - [ 0.0089369200000000, -0.0076857900000000, 0.0039031700000000 ] - [ 0.0090159100000000, -0.0074323500000000, 0.0039274900000000 ] - [ 0.0087112100000000, -0.0074378400000000, 0.0039898100000000 ] - [ 0.0077120300000000, 0.0087982700000000, -0.0011892300000000 ] - [ 0.0080148100000000, 0.0091660600000000, -0.0010414300000000 ] - [ 0.0083852900000000, 0.0099162000000000, -0.0008124300000000 ] - [ 0.0082362000000000, 0.0100642000000000, -0.0008199900000000 ] - [ -0.0042792400000000, -0.0064945100000000, -0.0122879300000000 ] - [ -0.0034858700000000, -0.0046270300000000, -0.0118681600000000 ] - [ -0.0036359500000000, -0.0037475300000000, -0.0113384800000000 ] - [ -0.0035492300000000, -0.0036719700000000, -0.0111489600000000 ]- atom: 1 displacement: [ -0.0004786055645323, 0.0000000000000000, 0.0099885402694087 ] forces: - [ -0.0005583500000000, -0.0021888300000000, -0.0085744600000000 ] - [ -0.0007035900000000, -0.0004520900000000, 0.0005386000000000 ] - [ -0.0007591200000000, -0.0004810000000000, 0.0004178000000000 ] - [ -0.0007040300000000, -0.0004850200000000, 0.0004987400000000 ] - [ 0.0006410600000000, -0.0005356400000000, -0.0008391600000000 ] - [ 0.0007997900000000, -0.0005787000000000, -0.0004559100000000 ] - [ 0.0006581000000000, -0.0004318100000000, -0.0008385600000000 ] - [ 0.0008039100000000, -0.0004549800000000, -0.0004556200000000 ] - [ -0.0048896500000000, -0.0105039500000000, -0.0047387500000000 ] - [ -0.0045483500000000, -0.0107961300000000, -0.0073693700000000 ] - [ -0.0047479800000000, -0.0108194800000000, -0.0076616100000000 ] - [ -0.0047330400000000, -0.0106606200000000, -0.0077581900000000 ] - [ 0.0043834300000000, -0.0103222300000000, 0.0110947200000000 ] - [ 0.0054935200000000, -0.0103373000000000, 0.0108477300000000 ] - [ 0.0046256700000000, -0.0110536700000000, 0.0080900900000000 ] - [ 0.0050517700000000, -0.0107663300000000, 0.0080223100000000 ] - [ -0.0152774100000000, -0.0112081000000000, 0.0100801100000000 ] - [ -0.0159005400000000, -0.0086099500000000, 0.0075972200000000 ] - [ -0.0163150200000000, -0.0085167100000000, 0.0078858900000000 ] - [ -0.0158669600000000, -0.0088655800000000, 0.0077753500000000 ] - [ 0.0053657900000000, 0.0037530200000000, 0.0006191200000000 ] - [ 0.0029608000000000, 0.0019863400000000, 0.0013200000000000 ] - [ 0.0036778300000000, 0.0011792200000000, 0.0007636300000000 ] - [ 0.0029586100000000, 0.0021448900000000, 0.0012384300000000 ] - [ -0.0003248500000000, 0.0004438200000000, -0.0019853700000000 ] - [ -0.0054333900000000, 0.0017331700000000, -0.0020771400000000 ] - [ -0.0029194600000000, 0.0020274000000000, -0.0014079900000000 ] - [ -0.0030112300000000, 0.0020708400000000, -0.0013958200000000 ] - [ 0.0181212600000000, -0.0080292900000000, -0.0061339500000000 ] - [ 0.0159994600000000, -0.0088557400000000, -0.0073704600000000 ] - [ 0.0157319900000000, -0.0087282300000000, -0.0077336300000000 ] - [ 0.0159921800000000, -0.0087631700000000, -0.0076497300000000 ] - [ -0.0082142500000000, 0.0100217500000000, 0.0005184900000000 ] - [ -0.0081047800000000, 0.0094987400000000, 0.0008746900000000 ] - [ -0.0081634300000000, 0.0091301400000000, 0.0007494500000000 ] - [ -0.0082617700000000, 0.0097573400000000, 0.0008135000000000 ] - [ 0.0016863100000000, 0.0084809700000000, 0.0051907700000000 ] - [ 0.0015478300000000, 0.0083572100000000, 0.0047029400000000 ] - [ 0.0016792400000000, 0.0083156900000000, 0.0050995600000000 ] - [ 0.0014466600000000, 0.0085085000000000, 0.0052633200000000 ] - [ 0.0016010600000000, 0.0005647100000000, -0.0031341700000000 ] - [ 0.0022760700000000, -0.0002309900000000, -0.0037551700000000 ] - [ 0.0020059900000000, -0.0004597800000000, -0.0034799500000000 ] - [ 0.0022385700000000, -0.0001506200000000, -0.0038334800000000 ] - [ -0.0025662700000000, 0.0001172500000000, 0.0044912900000000 ] - [ -0.0013540200000000, 0.0002414100000000, 0.0040776400000000 ] - [ -0.0022383700000000, -0.0001583900000000, 0.0038455000000000 ] - [ -0.0022650700000000, -0.0001827600000000, 0.0038184200000000 ] - [ 0.0009561400000000, -0.0020141000000000, 0.0132860100000000 ] - [ 0.0034897300000000, -0.0038579100000000, 0.0111670000000000 ] - [ 0.0034053800000000, -0.0037114100000000, 0.0113614200000000 ] - [ 0.0034932900000000, -0.0040307200000000, 0.0112613700000000 ] - [ -0.0011846700000000, 0.0081090600000000, -0.0054442000000000 ] - [ -0.0022077700000000, 0.0083431300000000, -0.0059577400000000 ] - [ -0.0017516300000000, 0.0084452900000000, -0.0052138600000000 ] - [ -0.0016641600000000, 0.0084251500000000, -0.0052319200000000 ] - [ 0.0107114000000000, 0.0118707700000000, -0.0055081000000000 ] - [ 0.0113619900000000, 0.0116537700000000, -0.0053519500000000 ] - [ 0.0115585100000000, 0.0111801900000000, -0.0053561900000000 ] - [ 0.0116377600000000, 0.0116197200000000, -0.0050601900000000 ] - [ -0.0094748300000000, -0.0076236700000000, -0.0044384100000000 ] - [ -0.0085437300000000, -0.0075153300000000, -0.0042963000000000 ] - [ -0.0086322100000000, -0.0076455400000000, -0.0041555700000000 ] - [ -0.0088449300000000, -0.0074865800000000, -0.0040135600000000 ] - [ -0.0124213900000000, 0.0118072600000000, 0.0044886900000000 ] - [ -0.0119448000000000, 0.0115710300000000, 0.0046633700000000 ] - [ -0.0116735600000000, 0.0116094500000000, 0.0049128000000000 ] - [ -0.0116986700000000, 0.0116859800000000, 0.0050206200000000 ] - [ 0.0080575500000000, -0.0085928000000000, 0.0032474600000000 ] - [ 0.0088171800000000, -0.0074426900000000, 0.0038737800000000 ] - [ 0.0089062200000000, -0.0075204200000000, 0.0038751100000000 ] - [ 0.0087039800000000, -0.0075578800000000, 0.0039743800000000 ] - [ 0.0079419900000000, 0.0095264000000000, -0.0011474400000000 ] - [ 0.0082279300000000, 0.0095057100000000, -0.0010213500000000 ] - [ 0.0082643400000000, 0.0097336600000000, -0.0008637900000000 ] - [ 0.0080970400000000, 0.0095570900000000, -0.0009160800000000 ] - [ -0.0029491000000000, -0.0020967300000000, -0.0103990500000000 ] - [ -0.0034219500000000, -0.0042826800000000, -0.0117538800000000 ] - [ -0.0035357300000000, -0.0039883800000000, -0.0112612600000000 ] - [ -0.0035672900000000, -0.0039821700000000, -0.0113279900000000 ]- atom: 1 displacement: [ 0.0004786055645323, 0.0000000000000000, -0.0099885402694087 ] forces: - [ -0.0007706200000000, 0.0012833100000000, 0.0095971700000000 ] - [ -0.0007526900000000, -0.0005031200000000, 0.0004142600000000 ] - [ -0.0006988900000000, -0.0004756000000000, 0.0005348400000000 ] - [ -0.0007527000000000, -0.0004719700000000, 0.0004539800000000 ] - [ 0.0008180300000000, -0.0004248300000000, -0.0001170700000000 ] - [ 0.0006581000000000, -0.0003822600000000, -0.0005007500000000 ] - [ 0.0008025700000000, -0.0005264400000000, -0.0001183900000000 ] - [ 0.0006501300000000, -0.0005046400000000, -0.0005006900000000 ] - [ -0.0047060700000000, -0.0109340900000000, -0.0109751500000000 ] - [ -0.0050415600000000, -0.0106554200000000, -0.0083425200000000 ] - [ -0.0048420800000000, -0.0106336700000000, -0.0080511500000000 ] - [ -0.0048572700000000, -0.0107929900000000, -0.0079524900000000 ] - [ 0.0052119900000000, -0.0111322400000000, 0.0046206900000000 ] - [ 0.0041177500000000, -0.0111261000000000, 0.0048613500000000 ] - [ 0.0049649200000000, -0.0103980600000000, 0.0076169500000000 ] - [ 0.0045390000000000, -0.0106848600000000, 0.0076850600000000 ] - [ -0.0165542200000000, -0.0063291700000000, 0.0052761200000000 ] - [ -0.0159142200000000, -0.0088953900000000, 0.0077380500000000 ] - [ -0.0155029200000000, -0.0089904600000000, 0.0074492200000000 ] - [ -0.0159516900000000, -0.0086419100000000, 0.0075596100000000 ] - [ 0.0006889700000000, 0.0003661300000000, 0.0021172600000000 ] - [ 0.0030958900000000, 0.0021370300000000, 0.0014170900000000 ] - [ 0.0023861400000000, 0.0029482700000000, 0.0019454700000000 ] - [ 0.0030977800000000, 0.0019782800000000, 0.0014985200000000 ] - [ -0.0057375700000000, 0.0036849100000000, -0.0007465100000000 ] - [ -0.0006121900000000, 0.0024089000000000, -0.0006218800000000 ] - [ -0.0031374200000000, 0.0020968300000000, -0.0013320900000000 ] - [ -0.0030461200000000, 0.0020535600000000, -0.0013424200000000 ] - [ 0.0136926900000000, -0.0094745600000000, -0.0092095500000000 ] - [ 0.0158190200000000, -0.0086501600000000, -0.0079660000000000 ] - [ 0.0160870500000000, -0.0087786900000000, -0.0076047800000000 ] - [ 0.0158269500000000, -0.0087437200000000, -0.0076887700000000 ] - [ -0.0081148000000000, 0.0091733500000000, 0.0012504000000000 ] - [ -0.0082286200000000, 0.0096968100000000, 0.0008910700000000 ] - [ -0.0081652300000000, 0.0100623000000000, 0.0010165000000000 ] - [ -0.0080683500000000, 0.0094365500000000, 0.0009514700000000 ] - [ 0.0016971000000000, 0.0083369500000000, 0.0052443700000000 ] - [ 0.0018359300000000, 0.0084598100000000, 0.0057325200000000 ] - [ 0.0017036700000000, 0.0085025400000000, 0.0053349300000000 ] - [ 0.0019366400000000, 0.0083105400000000, 0.0051752400000000 ] - [ 0.0028655800000000, -0.0009301600000000, -0.0044905500000000 ] - [ 0.0021940500000000, -0.0001319000000000, -0.0038887200000000 ] - [ 0.0024631400000000, 0.0000974300000000, -0.0041628900000000 ] - [ 0.0022312800000000, -0.0002126400000000, -0.0038101700000000 ] - [ -0.0019085400000000, -0.0004819800000000, 0.0031467000000000 ] - [ -0.0031284800000000, -0.0006157100000000, 0.0035434700000000 ] - [ -0.0022317700000000, -0.0002047900000000, 0.0037963300000000 ] - [ -0.0022047300000000, -0.0001809700000000, 0.0038217300000000 ] - [ 0.0060303900000000, -0.0058615400000000, 0.0093220700000000 ] - [ 0.0035198300000000, -0.0041098200000000, 0.0113852500000000 ] - [ 0.0036028000000000, -0.0042564700000000, 0.0111947600000000 ] - [ 0.0035165800000000, -0.0039371800000000, 0.0112905700000000 ] - [ -0.0021911700000000, 0.0087020500000000, -0.0050220000000000 ] - [ -0.0011763300000000, 0.0084754300000000, -0.0044801100000000 ] - [ -0.0016313500000000, 0.0083724200000000, -0.0052244800000000 ] - [ -0.0017189100000000, 0.0083929100000000, -0.0052060300000000 ] - [ 0.0125944800000000, 0.0112951800000000, -0.0045366000000000 ] - [ 0.0119274700000000, 0.0115177900000000, -0.0047292500000000 ] - [ 0.0117343600000000, 0.0119922500000000, -0.0047223300000000 ] - [ 0.0116546600000000, 0.0115512700000000, -0.0050180600000000 ] - [ -0.0081040400000000, -0.0074757500000000, -0.0034985000000000 ] - [ -0.0089969300000000, -0.0075510800000000, -0.0036861400000000 ] - [ -0.0089044900000000, -0.0074210000000000, -0.0038287800000000 ] - [ -0.0086914400000000, -0.0075799100000000, -0.0039697700000000 ] - [ -0.0108703900000000, 0.0113637300000000, 0.0055875900000000 ] - [ -0.0113481200000000, 0.0115995700000000, 0.0054125800000000 ] - [ -0.0116189600000000, 0.0115614700000000, 0.0051629600000000 ] - [ -0.0115937300000000, 0.0114860200000000, 0.0050560100000000 ] - [ 0.0094674700000000, -0.0064380600000000, 0.0046995900000000 ] - [ 0.0087176200000000, -0.0076248300000000, 0.0041054700000000 ] - [ 0.0086301400000000, -0.0075452000000000, 0.0041058800000000 ] - [ 0.0088323400000000, -0.0075082500000000, 0.0040058200000000 ] - [ 0.0083884500000000, 0.0096667600000000, -0.0006213900000000 ] - [ 0.0081010500000000, 0.0096861000000000, -0.0007492000000000 ] - [ 0.0080657200000000, 0.0094597000000000, -0.0009044800000000 ] - [ 0.0082330700000000, 0.0096367300000000, -0.0008524400000000 ] - [ -0.0041191100000000, -0.0059190400000000, -0.0122115000000000 ] - [ -0.0035917600000000, -0.0036897000000000, -0.0108129900000000 ] - [ -0.0034732100000000, -0.0039803700000000, -0.0112941700000000 ] - [ -0.0034421500000000, -0.0039861700000000, -0.0112281600000000 ]- atom: 9 displacement: [ 0.0099993423245121, 0.0000000000000000, 0.0001146868659489 ] forces: - [ -0.0022391700000000, 0.0010798700000000, 0.0003554900000000 ] - [ 0.0002508800000000, -0.0007025300000000, 0.0007796500000000 ] - [ -0.0009407100000000, -0.0004738500000000, 0.0005214700000000 ] - [ -0.0003983100000000, -0.0003386600000000, 0.0005603400000000 ] - [ 0.0021470600000000, -0.0018450700000000, -0.0007883400000000 ] - [ 0.0019750900000000, 0.0002754600000000, 0.0003059100000000 ] - [ 0.0006800900000000, -0.0001465100000000, -0.0006499400000000 ] - [ 0.0007501100000000, -0.0007933900000000, -0.0002224200000000 ] - [ -0.0571962200000000, -0.0132318700000000, -0.0008242400000000 ] - [ 0.0011196400000000, -0.0100188000000000, -0.0076009700000000 ] - [ -0.0056915000000000, -0.0110435500000000, -0.0082188400000000 ] - [ -0.0032547600000000, -0.0104944500000000, -0.0077420100000000 ] - [ 0.0069057200000000, -0.0024963800000000, 0.0081145500000000 ] - [ 0.0042907800000000, -0.0154932600000000, 0.0061954200000000 ] - [ 0.0069312500000000, -0.0124379400000000, 0.0085064700000000 ] - [ 0.0043071200000000, -0.0027763000000000, 0.0071010500000000 ] - [ -0.0200348300000000, -0.0085400000000000, 0.0076216800000000 ] - [ -0.0137412200000000, -0.0083095800000000, 0.0079149200000000 ] - [ -0.0168937800000000, -0.0115542600000000, 0.0186058500000000 ] - [ -0.0146945200000000, -0.0089451400000000, 0.0079439600000000 ] - [ -0.0216000000000000, -0.0032435100000000, -0.0070331800000000 ] - [ 0.0037366000000000, 0.0024164200000000, 0.0018173800000000 ] - [ 0.0034004300000000, 0.0020321400000000, 0.0012924100000000 ] - [ 0.0033308800000000, 0.0018332200000000, 0.0014136700000000 ] - [ -0.0029094300000000, 0.0042984900000000, -0.0017797300000000 ] - [ -0.0030700500000000, -0.0000028200000000, 0.0003441200000000 ] - [ -0.0021993100000000, 0.0018864900000000, -0.0014735500000000 ] - [ -0.0046477400000000, 0.0030037400000000, -0.0011708200000000 ] - [ 0.0266840000000000, -0.0109008800000000, -0.0112603300000000 ] - [ 0.0289482600000000, -0.0166653500000000, -0.0038447300000000 ] - [ 0.0147128200000000, -0.0086839900000000, -0.0078372900000000 ] - [ 0.0165370600000000, -0.0084589300000000, -0.0066195300000000 ] - [ -0.0073103600000000, 0.0095685600000000, 0.0010155500000000 ] - [ -0.0087728100000000, 0.0097587000000000, 0.0007041700000000 ] - [ 0.0006644800000000, -0.0017407400000000, -0.0062096200000000 ] - [ -0.0086273900000000, 0.0102629500000000, 0.0006411400000000 ] - [ 0.0005130500000000, 0.0076673700000000, 0.0056546100000000 ] - [ 0.0325811500000000, 0.0182002400000000, -0.0062792400000000 ] - [ 0.0008447400000000, 0.0078401500000000, 0.0049175600000000 ] - [ 0.0021498300000000, 0.0086768400000000, 0.0053530900000000 ] - [ 0.0024512100000000, -0.0002809600000000, -0.0038528500000000 ] - [ 0.0019253300000000, -0.0001847900000000, -0.0037049500000000 ] - [ 0.0071259200000000, 0.0001033600000000, -0.0023147400000000 ] - [ 0.0017721500000000, -0.0002043100000000, -0.0038597100000000 ] - [ -0.0032818600000000, -0.0008794900000000, 0.0046898800000000 ] - [ -0.0017230700000000, 0.0003256600000000, 0.0026554600000000 ] - [ -0.0024428200000000, -0.0000372500000000, 0.0040541100000000 ] - [ -0.0018357600000000, -0.0002804600000000, 0.0034768300000000 ] - [ 0.0134524700000000, 0.0005405000000000, 0.0118350100000000 ] - [ 0.0024952600000000, -0.0041246600000000, 0.0103909500000000 ] - [ 0.0039530700000000, -0.0036838800000000, 0.0114677300000000 ] - [ 0.0030255500000000, -0.0041512800000000, 0.0110698200000000 ] - [ -0.0016575100000000, 0.0101144300000000, -0.0051524500000000 ] - [ -0.0027131700000000, 0.0073825700000000, -0.0047923700000000 ] - [ -0.0010819000000000, 0.0073334900000000, -0.0052611600000000 ] - [ -0.0019063300000000, 0.0086290100000000, -0.0051231900000000 ] - [ 0.0157579600000000, 0.0092915700000000, -0.0065715700000000 ] - [ 0.0105190300000000, 0.0110328700000000, -0.0049562500000000 ] - [ 0.0142944400000000, 0.0137508900000000, -0.0062143600000000 ] - [ 0.0107682900000000, 0.0114788300000000, -0.0054221200000000 ] - [ -0.0072880900000000, -0.0084270100000000, -0.0040785100000000 ] - [ -0.0102742600000000, -0.0071431900000000, -0.0036357400000000 ] - [ -0.0079562600000000, -0.0077698600000000, -0.0054087600000000 ] - [ -0.0101644700000000, -0.0076205700000000, -0.0038535100000000 ] - [ -0.0148313400000000, 0.0128985100000000, 0.0042528200000000 ] - [ -0.0069456000000000, 0.0210947600000000, 0.0123992800000000 ] - [ -0.0116700800000000, 0.0104205800000000, 0.0051992300000000 ] - [ -0.0114211900000000, 0.0118543400000000, 0.0049699600000000 ] - [ 0.0042927000000000, -0.0081218600000000, 0.0057255200000000 ] - [ 0.0045338300000000, -0.0069903900000000, 0.0036143200000000 ] - [ 0.0090957400000000, -0.0075588500000000, 0.0039839600000000 ] - [ 0.0085088600000000, -0.0074617200000000, 0.0038790200000000 ] - [ 0.0079939900000000, 0.0058691200000000, 0.0015516800000000 ] - [ 0.0046623000000000, 0.0125882300000000, -0.0012772100000000 ] - [ 0.0083252800000000, 0.0099138500000000, -0.0007831200000000 ] - [ 0.0073744500000000, 0.0072534300000000, -0.0013879700000000 ] - [ -0.0037897300000000, -0.0051286000000000, -0.0111393000000000 ] - [ -0.0036722100000000, -0.0020733800000000, -0.0115068800000000 ] - [ -0.0038114300000000, -0.0040496200000000, -0.0114851500000000 ] - [ -0.0030996500000000, -0.0051667100000000, -0.0115594200000000 ]- atom: 9 displacement: [ -0.0099993423245121, 0.0000000000000000, -0.0001146868659489 ] forces: - [ 0.0007853100000000, -0.0020402000000000, 0.0006060400000000 ] - [ -0.0017145100000000, -0.0002551200000000, 0.0001737300000000 ] - [ -0.0005198900000000, -0.0004838100000000, 0.0004354800000000 ] - [ -0.0010625100000000, -0.0006211100000000, 0.0003949200000000 ] - [ -0.0006799200000000, 0.0008826200000000, -0.0001605800000000 ] - [ -0.0005211700000000, -0.0012369300000000, -0.0012515800000000 ] - [ 0.0007822100000000, -0.0008173800000000, -0.0003040700000000 ] - [ 0.0007069100000000, -0.0001677700000000, -0.0007351700000000 ] - [ 0.0469536700000000, -0.0090404400000000, -0.0147451500000000 ] - [ -0.0107188000000000, -0.0114120400000000, -0.0081129500000000 ] - [ -0.0038953900000000, -0.0104089400000000, -0.0075057100000000 ] - [ -0.0063416300000000, -0.0109626100000000, -0.0079749700000000 ] - [ 0.0026492900000000, -0.0190601200000000, 0.0076072100000000 ] - [ 0.0052397800000000, -0.0059891000000000, 0.0095218300000000 ] - [ 0.0026842900000000, -0.0090059500000000, 0.0072048700000000 ] - [ 0.0052765200000000, -0.0186904300000000, 0.0086096500000000 ] - [ -0.0117092000000000, -0.0089540700000000, 0.0077187100000000 ] - [ -0.0180884400000000, -0.0092084400000000, 0.0074332800000000 ] - [ -0.0149438300000000, -0.0059715200000000, -0.0032224000000000 ] - [ -0.0171363900000000, -0.0085542400000000, 0.0073940100000000 ] - [ 0.0276600100000000, 0.0072890500000000, 0.0098966900000000 ] - [ 0.0023138600000000, 0.0017033800000000, 0.0009191100000000 ] - [ 0.0026422600000000, 0.0020935400000000, 0.0014544300000000 ] - [ 0.0027253300000000, 0.0022878200000000, 0.0013239300000000 ] - [ -0.0031503300000000, -0.0001842600000000, -0.0009550800000000 ] - [ -0.0030265400000000, 0.0040950900000000, -0.0030986800000000 ] - [ -0.0038629300000000, 0.0022302300000000, -0.0012644300000000 ] - [ -0.0014043000000000, 0.0011117200000000, -0.0015690400000000 ] - [ 0.0050743700000000, -0.0065590300000000, -0.0039409500000000 ] - [ 0.0029175500000000, -0.0007712000000000, -0.0113812300000000 ] - [ 0.0171233400000000, -0.0088344700000000, -0.0075117700000000 ] - [ 0.0152779800000000, -0.0090520900000000, -0.0087327300000000 ] - [ -0.0090377900000000, 0.0096380000000000, 0.0007325400000000 ] - [ -0.0075623200000000, 0.0094472200000000, 0.0010408200000000 ] - [ -0.0170315500000000, 0.0211871800000000, 0.0079729800000000 ] - [ -0.0077081700000000, 0.0089346100000000, 0.0011071100000000 ] - [ 0.0028679800000000, 0.0091487100000000, 0.0047752500000000 ] - [ -0.0285490000000000, -0.0008603800000000, 0.0160034000000000 ] - [ 0.0025380600000000, 0.0089878700000000, 0.0055117500000000 ] - [ 0.0012263900000000, 0.0081421300000000, 0.0050756000000000 ] - [ 0.0020149100000000, -0.0000867800000000, -0.0037929600000000 ] - [ 0.0025408400000000, -0.0001829400000000, -0.0039373500000000 ] - [ -0.0026717600000000, -0.0004753100000000, -0.0053525700000000 ] - [ 0.0026935900000000, -0.0001651200000000, -0.0037814900000000 ] - [ -0.0011790000000000, 0.0005111100000000, 0.0029377300000000 ] - [ -0.0027405400000000, -0.0006858500000000, 0.0049862600000000 ] - [ -0.0020237100000000, -0.0003284300000000, 0.0035889400000000 ] - [ -0.0026302100000000, -0.0000862500000000, 0.0041672100000000 ] - [ -0.0065258400000000, -0.0084967400000000, 0.0105846900000000 ] - [ 0.0045177000000000, -0.0038485300000000, 0.0121572000000000 ] - [ 0.0030493800000000, -0.0043031500000000, 0.0110761400000000 ] - [ 0.0039837600000000, -0.0038176500000000, 0.0114793800000000 ] - [ -0.0016775800000000, 0.0066875900000000, -0.0052477300000000 ] - [ -0.0006635900000000, 0.0094382100000000, -0.0056439800000000 ] - [ -0.0023000800000000, 0.0094838200000000, -0.0051670900000000 ] - [ -0.0014730700000000, 0.0081948500000000, -0.0052985300000000 ] - [ 0.0074863600000000, 0.0138071700000000, -0.0035342300000000 ] - [ 0.0127714400000000, 0.0121443100000000, -0.0051394500000000 ] - [ 0.0089889400000000, 0.0094201400000000, -0.0038717400000000 ] - [ 0.0125158600000000, 0.0116927800000000, -0.0046701900000000 ] - [ -0.0102723100000000, -0.0066251800000000, -0.0039147900000000 ] - [ -0.0072645200000000, -0.0079123300000000, -0.0043579600000000 ] - [ -0.0095980900000000, -0.0072841200000000, -0.0025977100000000 ] - [ -0.0073661100000000, -0.0074345000000000, -0.0041389000000000 ] - [ -0.0084410100000000, 0.0102534600000000, 0.0058318300000000 ] - [ -0.0160111100000000, 0.0022871000000000, -0.0019264700000000 ] - [ -0.0116152200000000, 0.0127715700000000, 0.0048922100000000 ] - [ -0.0118582800000000, 0.0113221300000000, 0.0051258100000000 ] - [ 0.0131948500000000, -0.0069372700000000, 0.0022782300000000 ] - [ 0.0130494500000000, -0.0080887600000000, 0.0043678500000000 ] - [ 0.0084444300000000, -0.0074972300000000, 0.0040128500000000 ] - [ 0.0090401500000000, -0.0075939900000000, 0.0041168300000000 ] - [ 0.0082573800000000, 0.0133447200000000, -0.0033581200000000 ] - [ 0.0116278000000000, 0.0066534900000000, -0.0004946500000000 ] - [ 0.0080105100000000, 0.0092894800000000, -0.0009625400000000 ] - [ 0.0089717800000000, 0.0119592400000000, -0.0003564900000000 ] - [ -0.0032134800000000, -0.0028380600000000, -0.0114142600000000 ] - [ -0.0033132900000000, -0.0058921700000000, -0.0110401300000000 ] - [ -0.0031971100000000, -0.0039184400000000, -0.0110649700000000 ] - [ -0.0039037200000000, -0.0027998700000000, -0.0109857200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000428900000000, -0.0017044000000000, 0.0007324100000000 ] - [ -0.0009698100000000, -0.0011135000000000, 0.0003995000000000 ] - [ -0.0006317100000000, 0.0006450500000000, 0.0003923700000000 ] - [ -0.0008769800000000, -0.0002358700000000, 0.0005407600000000 ] - [ 0.0007144200000000, -0.0013568100000000, -0.0008881800000000 ] - [ 0.0017005900000000, -0.0004887000000000, -0.0008304200000000 ] - [ 0.0010756600000000, 0.0000986300000000, -0.0001390700000000 ] - [ 0.0004277000000000, 0.0002274300000000, -0.0004554500000000 ] - [ -0.0068073200000000, -0.0789001900000000, -0.0000478400000000 ] - [ -0.0040955500000000, -0.0130016000000000, -0.0074824800000000 ] - [ -0.0050928400000000, -0.0059855300000000, -0.0089674600000000 ] - [ -0.0045511500000000, -0.0080707700000000, -0.0083181700000000 ] - [ 0.0065138500000000, -0.0069231000000000, 0.0065304500000000 ] - [ -0.0030959300000000, -0.0072286500000000, 0.0060447700000000 ] - [ -0.0034839000000000, -0.0069321000000000, 0.0088806000000000 ] - [ 0.0095275100000000, -0.0072183100000000, 0.0097377200000000 ] - [ -0.0049684800000000, -0.0023440800000000, 0.0059222200000000 ] - [ -0.0166372600000000, -0.0080126800000000, 0.0068096100000000 ] - [ -0.0109686600000000, 0.0037501800000000, -0.0106127900000000 ] - [ -0.0160584200000000, -0.0100218100000000, 0.0080552800000000 ] - [ -0.0036716600000000, 0.0011731300000000, -0.0104797000000000 ] - [ 0.0030737100000000, 0.0022696300000000, 0.0014635200000000 ] - [ 0.0012857400000000, 0.0043529800000000, 0.0023973900000000 ] - [ 0.0034042900000000, 0.0027904600000000, 0.0014775700000000 ] - [ -0.0028540000000000, 0.0015236300000000, -0.0014313800000000 ] - [ -0.0093122600000000, -0.0034400900000000, -0.0057063600000000 ] - [ -0.0025844400000000, 0.0036334700000000, -0.0017054500000000 ] - [ -0.0023674600000000, 0.0023899200000000, -0.0006714900000000 ] - [ 0.0164432300000000, -0.0127000000000000, -0.0132662400000000 ] - [ 0.0207017100000000, -0.0193567200000000, -0.0110256200000000 ] - [ 0.0160982900000000, -0.0072992200000000, -0.0066622400000000 ] - [ 0.0145233400000000, -0.0070480600000000, -0.0071729600000000 ] - [ -0.0082492700000000, 0.0068760200000000, 0.0017829600000000 ] - [ -0.0070619400000000, 0.0082952900000000, 0.0009301100000000 ] - [ -0.0209503500000000, 0.0363116500000000, 0.0140504000000000 ] - [ -0.0086342100000000, 0.0105238600000000, 0.0007471600000000 ] - [ 0.0014805000000000, 0.0084880400000000, 0.0047748200000000 ] - [ 0.0137685600000000, 0.0203282300000000, -0.0014491700000000 ] - [ 0.0015974500000000, 0.0077212900000000, 0.0053646700000000 ] - [ 0.0016457400000000, 0.0072567800000000, 0.0057931600000000 ] - [ 0.0023964900000000, -0.0008621300000000, -0.0043084300000000 ] - [ 0.0022362400000000, -0.0006195200000000, -0.0036964500000000 ] - [ 0.0032566900000000, -0.0000028000000000, -0.0014740000000000 ] - [ 0.0022523800000000, 0.0000661400000000, -0.0039415600000000 ] - [ -0.0024308700000000, 0.0001310300000000, 0.0043930800000000 ] - [ -0.0017920700000000, 0.0013349700000000, 0.0050659700000000 ] - [ -0.0020479500000000, -0.0011199400000000, 0.0036744300000000 ] - [ -0.0023253700000000, -0.0006072200000000, 0.0033929900000000 ] - [ 0.0046495100000000, 0.0040078900000000, 0.0096019800000000 ] - [ 0.0032152400000000, -0.0036659900000000, 0.0111887400000000 ] - [ 0.0028356700000000, -0.0071362400000000, 0.0109680300000000 ] - [ 0.0033371300000000, -0.0047485600000000, 0.0113042200000000 ] - [ 0.0040557800000000, 0.0101749500000000, -0.0030413400000000 ] - [ -0.0020255900000000, 0.0089315600000000, -0.0043862500000000 ] - [ -0.0019259400000000, 0.0085271700000000, -0.0051980700000000 ] - [ -0.0004389900000000, 0.0063540400000000, -0.0066503300000000 ] - [ 0.0066498700000000, 0.0058368200000000, -0.0017577500000000 ] - [ 0.0115175600000000, 0.0113596500000000, -0.0046068400000000 ] - [ 0.0085844400000000, 0.0085449300000000, -0.0040885300000000 ] - [ 0.0129543300000000, 0.0110591700000000, -0.0041513000000000 ] - [ -0.0104303700000000, -0.0081384900000000, -0.0043278600000000 ] - [ -0.0080954700000000, -0.0077313100000000, -0.0037290000000000 ] - [ -0.0064492200000000, -0.0100121400000000, -0.0003024800000000 ] - [ -0.0089702700000000, -0.0073528100000000, -0.0041519300000000 ] - [ -0.0126221200000000, 0.0132814100000000, 0.0054644100000000 ] - [ -0.0076114500000000, 0.0258085000000000, 0.0138675900000000 ] - [ -0.0113788400000000, 0.0101427100000000, 0.0050791800000000 ] - [ -0.0108865400000000, 0.0103628500000000, 0.0053270500000000 ] - [ 0.0078566700000000, -0.0042239600000000, 0.0062025600000000 ] - [ 0.0069516400000000, -0.0050290100000000, 0.0034678600000000 ] - [ 0.0080816900000000, -0.0083431600000000, 0.0042941900000000 ] - [ 0.0086190000000000, -0.0082689700000000, 0.0041694700000000 ] - [ 0.0061474300000000, 0.0089621900000000, 0.0020742900000000 ] - [ 0.0091943100000000, 0.0124339200000000, -0.0000014700000000 ] - [ 0.0079204200000000, 0.0089548000000000, -0.0009739600000000 ] - [ 0.0076525800000000, 0.0078632900000000, -0.0011925200000000 ] - [ -0.0038737900000000, -0.0035828300000000, -0.0111404400000000 ] - [ -0.0009177100000000, -0.0022341200000000, -0.0096579200000000 ] - [ -0.0027001200000000, -0.0050694400000000, -0.0105667600000000 ] - [ -0.0035439800000000, -0.0046628100000000, -0.0117058100000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015185000000000, 0.0007689500000000, 0.0002197100000000 ] - [ -0.0004850000000000, 0.0001619700000000, 0.0005571700000000 ] - [ -0.0008266600000000, -0.0016156600000000, 0.0005604900000000 ] - [ -0.0005853000000000, -0.0007261700000000, 0.0004145700000000 ] - [ 0.0007648300000000, 0.0003846800000000, -0.0000663100000000 ] - [ -0.0002516500000000, -0.0004670700000000, -0.0001277400000000 ] - [ 0.0003825900000000, -0.0010620200000000, -0.0008206300000000 ] - [ 0.0010382600000000, -0.0011950000000000, -0.0004993500000000 ] - [ -0.0024600100000000, 0.0556816400000000, -0.0156726900000000 ] - [ -0.0054866300000000, -0.0084386000000000, -0.0082273100000000 ] - [ -0.0044900000000000, -0.0155108000000000, -0.0067404100000000 ] - [ -0.0050363400000000, -0.0134014300000000, -0.0073975900000000 ] - [ 0.0030575500000000, -0.0145192300000000, 0.0091995400000000 ] - [ 0.0127841700000000, -0.0142727400000000, 0.0096886900000000 ] - [ 0.0131102400000000, -0.0145292800000000, 0.0068387700000000 ] - [ 0.0000723400000000, -0.0142626800000000, 0.0059774700000000 ] - [ -0.0269842900000000, -0.0152511300000000, 0.0094295700000000 ] - [ -0.0151690100000000, -0.0095004500000000, 0.0085446700000000 ] - [ -0.0208741200000000, -0.0211608500000000, 0.0259175900000000 ] - [ -0.0157759700000000, -0.0074839100000000, 0.0072864100000000 ] - [ 0.0097185600000000, 0.0028988100000000, 0.0132008500000000 ] - [ 0.0029823200000000, 0.0018507100000000, 0.0012791800000000 ] - [ 0.0047903600000000, -0.0002539900000000, 0.0003393100000000 ] - [ 0.0026487700000000, 0.0013249200000000, 0.0012674900000000 ] - [ -0.0032085800000000, 0.0026164200000000, -0.0013048700000000 ] - [ 0.0033262300000000, 0.0076339800000000, 0.0030111500000000 ] - [ -0.0034623200000000, 0.0004742900000000, -0.0010395800000000 ] - [ -0.0036804100000000, 0.0017141200000000, -0.0020706700000000 ] - [ 0.0154619600000000, -0.0047614400000000, -0.0020067800000000 ] - [ 0.0110441200000000, 0.0019584200000000, -0.0043407700000000 ] - [ 0.0157136000000000, -0.0102182600000000, -0.0086923900000000 ] - [ 0.0173106100000000, -0.0104750400000000, -0.0081838700000000 ] - [ -0.0080804900000000, 0.0123573100000000, -0.0000440900000000 ] - [ -0.0092876900000000, 0.0109212300000000, 0.0008158900000000 ] - [ 0.0038608900000000, -0.0154766200000000, -0.0121094800000000 ] - [ -0.0077019900000000, 0.0086797400000000, 0.0009992200000000 ] - [ 0.0018984200000000, 0.0083292300000000, 0.0056639300000000 ] - [ -0.0101667100000000, -0.0034083800000000, 0.0116610300000000 ] - [ 0.0017781000000000, 0.0090996700000000, 0.0050676100000000 ] - [ 0.0017319600000000, 0.0095705600000000, 0.0046365500000000 ] - [ 0.0020760400000000, 0.0005066100000000, -0.0033359700000000 ] - [ 0.0022359700000000, 0.0002595200000000, -0.0039532800000000 ] - [ 0.0012227800000000, -0.0003442000000000, -0.0062101900000000 ] - [ 0.0022185300000000, -0.0004293300000000, -0.0037066800000000 ] - [ -0.0020475200000000, -0.0005061900000000, 0.0032509500000000 ] - [ -0.0026881000000000, -0.0017148100000000, 0.0025743200000000 ] - [ -0.0024269000000000, 0.0007643800000000, 0.0039791500000000 ] - [ -0.0021483600000000, 0.0002502400000000, 0.0042588800000000 ] - [ 0.0023479200000000, -0.0119752600000000, 0.0129138500000000 ] - [ 0.0037847200000000, -0.0043118200000000, 0.0113695700000000 ] - [ 0.0041713100000000, -0.0008157100000000, 0.0115949300000000 ] - [ 0.0036652300000000, -0.0032242000000000, 0.0112564700000000 ] - [ -0.0075039700000000, 0.0065914900000000, -0.0074139500000000 ] - [ -0.0013521000000000, 0.0078769900000000, -0.0060551400000000 ] - [ -0.0014642900000000, 0.0082954300000000, -0.0052445700000000 ] - [ -0.0029435700000000, 0.0104715000000000, -0.0037829500000000 ] - [ 0.0166992600000000, 0.0173378500000000, -0.0083899600000000 ] - [ 0.0117621300000000, 0.0118087700000000, -0.0054780800000000 ] - [ 0.0147042500000000, 0.0146457500000000, -0.0059913100000000 ] - [ 0.0103304000000000, 0.0121153400000000, -0.0059308800000000 ] - [ -0.0070916500000000, -0.0069154000000000, -0.0036504200000000 ] - [ -0.0094672900000000, -0.0073226900000000, -0.0042564300000000 ] - [ -0.0111022100000000, -0.0050463600000000, -0.0076693500000000 ] - [ -0.0085664200000000, -0.0076996700000000, -0.0038263600000000 ] - [ -0.0106693700000000, 0.0098778500000000, 0.0046018000000000 ] - [ -0.0154711600000000, -0.0026133700000000, -0.0035796600000000 ] - [ -0.0119041700000000, 0.0130321200000000, 0.0050053200000000 ] - [ -0.0124024300000000, 0.0128220500000000, 0.0047536800000000 ] - [ 0.0096268600000000, -0.0108415900000000, 0.0017960900000000 ] - [ 0.0106176100000000, -0.0100539700000000, 0.0045142700000000 ] - [ 0.0094725900000000, -0.0067054000000000, 0.0036855100000000 ] - [ 0.0089294700000000, -0.0067809400000000, 0.0038127800000000 ] - [ 0.0102052200000000, 0.0102046200000000, -0.0038624200000000 ] - [ 0.0071388600000000, 0.0067364800000000, -0.0017503000000000 ] - [ 0.0084167600000000, 0.0102565400000000, -0.0007706300000000 ] - [ 0.0086884600000000, 0.0113613300000000, -0.0005504300000000 ] - [ -0.0031241100000000, -0.0044021400000000, -0.0114231400000000 ] - [ -0.0061155500000000, -0.0057581300000000, -0.0129215400000000 ] - [ -0.0043110500000000, -0.0028971800000000, -0.0119947000000000 ] - [ -0.0034583600000000, -0.0032924200000000, -0.0108515200000000 ]- atom: 9 displacement: [ -0.0004786055645323, 0.0000000000000000, 0.0099885402694087 ] forces: - [ -0.0010275700000000, 0.0007756700000000, 0.0035787600000000 ] - [ -0.0006523900000000, -0.0007204700000000, 0.0009475600000000 ] - [ -0.0004501500000000, -0.0010346000000000, 0.0006741700000000 ] - [ -0.0007756500000000, -0.0004880900000000, 0.0005584600000000 ] - [ 0.0022420000000000, -0.0008217200000000, 0.0028624700000000 ] - [ -0.0005837100000000, 0.0001116300000000, 0.0024294000000000 ] - [ 0.0008915700000000, -0.0006146300000000, -0.0002161100000000 ] - [ 0.0005271800000000, -0.0007814200000000, -0.0003221500000000 ] - [ 0.0047813900000000, -0.0032118900000000, -0.0531687500000000 ] - [ -0.0047839200000000, -0.0103883800000000, -0.0119247600000000 ] - [ -0.0050927300000000, -0.0118271400000000, -0.0090793700000000 ] - [ -0.0047536700000000, -0.0111998500000000, -0.0078315500000000 ] - [ 0.0053537300000000, -0.0121367000000000, 0.0069659600000000 ] - [ 0.0041581200000000, -0.0123736400000000, 0.0004359200000000 ] - [ 0.0049780900000000, -0.0093113400000000, 0.0069522100000000 ] - [ 0.0032305300000000, -0.0092924400000000, 0.0004022300000000 ] - [ -0.0106004000000000, -0.0065300300000000, 0.0069996000000000 ] - [ -0.0156235900000000, -0.0090567900000000, 0.0078865100000000 ] - [ -0.0109243800000000, -0.0144623100000000, -0.0006841500000000 ] - [ -0.0168902600000000, -0.0078407800000000, 0.0065482600000000 ] - [ -0.0030849700000000, -0.0211326000000000, 0.0215776900000000 ] - [ 0.0028662200000000, 0.0014590000000000, 0.0021568500000000 ] - [ 0.0013334900000000, 0.0026996000000000, 0.0026960400000000 ] - [ 0.0030017200000000, 0.0017441900000000, 0.0016577700000000 ] - [ -0.0037378200000000, 0.0010438700000000, 0.0015110500000000 ] - [ -0.0003102600000000, 0.0025277900000000, 0.0051109400000000 ] - [ -0.0032392200000000, 0.0018530100000000, -0.0011831000000000 ] - [ -0.0043672700000000, 0.0022437900000000, -0.0007234700000000 ] - [ 0.0025410000000000, -0.0144045700000000, -0.0172705500000000 ] - [ 0.0261765700000000, -0.0215250200000000, -0.0101085900000000 ] - [ 0.0164904400000000, -0.0088373200000000, -0.0075907500000000 ] - [ 0.0161330200000000, -0.0088854300000000, -0.0078880800000000 ] - [ -0.0087069000000000, 0.0094516100000000, 0.0013325000000000 ] - [ -0.0082631400000000, 0.0099241800000000, 0.0008637300000000 ] - [ -0.0131786300000000, 0.0158680300000000, 0.0091920900000000 ] - [ -0.0076263600000000, 0.0091554200000000, 0.0011959300000000 ] - [ 0.0017689200000000, 0.0079070400000000, 0.0058823200000000 ] - [ -0.0121072200000000, 0.0045509300000000, 0.0176975500000000 ] - [ 0.0017631500000000, 0.0086101100000000, 0.0052065200000000 ] - [ 0.0020612600000000, 0.0084324900000000, 0.0054436400000000 ] - [ 0.0025117100000000, -0.0002574300000000, -0.0043838600000000 ] - [ 0.0021600700000000, 0.0000032000000000, -0.0039184200000000 ] - [ 0.0041516700000000, 0.0046043100000000, -0.0086590300000000 ] - [ 0.0021223500000000, -0.0001787800000000, -0.0039805300000000 ] - [ -0.0019795100000000, -0.0003109900000000, 0.0024597700000000 ] - [ -0.0021418700000000, -0.0003048800000000, 0.0017473200000000 ] - [ -0.0022421000000000, -0.0002339600000000, 0.0038869400000000 ] - [ -0.0018614900000000, -0.0000357900000000, 0.0036095200000000 ] - [ 0.0062389700000000, 0.0021467600000000, 0.0097354800000000 ] - [ 0.0041612000000000, -0.0041225800000000, 0.0117440500000000 ] - [ 0.0036813500000000, -0.0049103900000000, 0.0110408400000000 ] - [ 0.0035739800000000, -0.0037193400000000, 0.0112236400000000 ] - [ -0.0043535300000000, 0.0098924300000000, -0.0054201700000000 ] - [ -0.0008016300000000, 0.0094581500000000, -0.0047324400000000 ] - [ -0.0014193000000000, 0.0085500100000000, -0.0047426600000000 ] - [ -0.0019695500000000, 0.0085291700000000, -0.0051766200000000 ] - [ 0.0089315800000000, 0.0112673000000000, -0.0011597800000000 ] - [ 0.0117255600000000, 0.0120026600000000, -0.0050505700000000 ] - [ 0.0121714300000000, 0.0139435000000000, -0.0023744700000000 ] - [ 0.0119572000000000, 0.0113521700000000, -0.0045373700000000 ] - [ -0.0097895300000000, -0.0081031800000000, -0.0034517700000000 ] - [ -0.0093205000000000, -0.0073307900000000, -0.0030830700000000 ] - [ -0.0101668500000000, -0.0058547500000000, -0.0007817000000000 ] - [ -0.0079191800000000, -0.0074392300000000, -0.0030660000000000 ] - [ -0.0090571900000000, 0.0118671700000000, 0.0073530200000000 ] - [ -0.0094559800000000, 0.0222346900000000, 0.0182190300000000 ] - [ -0.0118062300000000, 0.0117059000000000, 0.0050638500000000 ] - [ -0.0115316800000000, 0.0116247900000000, 0.0053000500000000 ] - [ 0.0187130500000000, -0.0052873000000000, 0.0056946900000000 ] - [ 0.0035697100000000, -0.0055643700000000, 0.0037290500000000 ] - [ 0.0084019400000000, -0.0075358100000000, 0.0042400600000000 ] - [ 0.0089235500000000, -0.0073704000000000, 0.0040291600000000 ] - [ 0.0099576200000000, 0.0115232700000000, 0.0005936900000000 ] - [ 0.0075535800000000, 0.0115173600000000, 0.0007399700000000 ] - [ 0.0079439500000000, 0.0092317900000000, -0.0009769900000000 ] - [ 0.0083980900000000, 0.0095727800000000, -0.0007914100000000 ] - [ -0.0033686400000000, -0.0032875400000000, -0.0114492900000000 ] - [ -0.0046237000000000, -0.0023541400000000, -0.0110517500000000 ] - [ -0.0036388500000000, -0.0036816300000000, -0.0114837100000000 ] - [ -0.0029194600000000, -0.0046253200000000, -0.0109132900000000 ]- atom: 9 displacement: [ 0.0004786055645323, 0.0000000000000000, -0.0099885402694087 ] forces: - [ -0.0004306400000000, -0.0017506300000000, -0.0026216900000000 ] - [ -0.0008110100000000, -0.0002357900000000, 0.0000084400000000 ] - [ -0.0010110200000000, 0.0000762400000000, 0.0002805400000000 ] - [ -0.0006870600000000, -0.0004686900000000, 0.0003954100000000 ] - [ -0.0007951800000000, -0.0001167800000000, -0.0038149600000000 ] - [ 0.0020348400000000, -0.0010688600000000, -0.0033840300000000 ] - [ 0.0005706900000000, -0.0003476500000000, -0.0007383200000000 ] - [ 0.0009349000000000, -0.0001798700000000, -0.0006325000000000 ] - [ -0.0151524300000000, -0.0190364700000000, 0.0382077500000000 ] - [ -0.0048195500000000, -0.0110677300000000, -0.0038081100000000 ] - [ -0.0044920600000000, -0.0096331400000000, -0.0066384300000000 ] - [ -0.0048353900000000, -0.0102592200000000, -0.0078850700000000 ] - [ 0.0042343000000000, -0.0093047800000000, 0.0087407600000000 ] - [ 0.0054462000000000, -0.0090724800000000, 0.0152571800000000 ] - [ 0.0046515000000000, -0.0121442700000000, 0.0087647200000000 ] - [ 0.0063345800000000, -0.0121742700000000, 0.0153100700000000 ] - [ -0.0211987600000000, -0.0109759100000000, 0.0083401000000000 ] - [ -0.0161916400000000, -0.0084562400000000, 0.0074556100000000 ] - [ -0.0209118400000000, -0.0030853900000000, 0.0161391600000000 ] - [ -0.0149296300000000, -0.0096603800000000, 0.0087871300000000 ] - [ 0.0093042600000000, 0.0255163700000000, -0.0190566400000000 ] - [ 0.0031934500000000, 0.0026686300000000, 0.0005825100000000 ] - [ 0.0047224500000000, 0.0014184100000000, 0.0000453800000000 ] - [ 0.0030558400000000, 0.0023752200000000, 0.0010850700000000 ] - [ -0.0023227600000000, 0.0030543300000000, -0.0042341200000000 ] - [ -0.0057368800000000, 0.0015938100000000, -0.0078309000000000 ] - [ -0.0028269200000000, 0.0022652000000000, -0.0015541100000000 ] - [ -0.0016875300000000, 0.0018726400000000, -0.0020185600000000 ] - [ 0.0291244300000000, -0.0031576600000000, 0.0017849200000000 ] - [ 0.0056367400000000, 0.0040214000000000, -0.0052354100000000 ] - [ 0.0153284100000000, -0.0086777600000000, -0.0077562500000000 ] - [ 0.0156880500000000, -0.0086318700000000, -0.0074591300000000 ] - [ -0.0076295100000000, 0.0097586000000000, 0.0004278900000000 ] - [ -0.0080789900000000, 0.0092856500000000, 0.0008990400000000 ] - [ -0.0031715800000000, 0.0033701800000000, -0.0075346800000000 ] - [ -0.0087061300000000, 0.0100391900000000, 0.0005692000000000 ] - [ 0.0016152500000000, 0.0089099500000000, 0.0045439500000000 ] - [ 0.0160279700000000, 0.0126480500000000, -0.0077484200000000 ] - [ 0.0016132900000000, 0.0082092600000000, 0.0052202400000000 ] - [ 0.0013146100000000, 0.0083869100000000, 0.0049835800000000 ] - [ 0.0019552900000000, -0.0001083900000000, -0.0032551600000000 ] - [ 0.0023071700000000, -0.0003682200000000, -0.0037192700000000 ] - [ 0.0002948800000000, -0.0049760100000000, 0.0009765100000000 ] - [ 0.0023455200000000, -0.0001912900000000, -0.0036564200000000 ] - [ -0.0024824900000000, -0.0000506200000000, 0.0051797200000000 ] - [ -0.0023342800000000, -0.0000603300000000, 0.0058941500000000 ] - [ -0.0022258300000000, -0.0001304600000000, 0.0037529400000000 ] - [ -0.0026066100000000, -0.0003304900000000, 0.0040298400000000 ] - [ 0.0005451200000000, -0.0101124800000000, 0.0123490700000000 ] - [ 0.0028488900000000, -0.0038476800000000, 0.0108106800000000 ] - [ 0.0033264700000000, -0.0030599700000000, 0.0115057200000000 ] - [ 0.0034358800000000, -0.0042439600000000, 0.0113243300000000 ] - [ 0.0009663600000000, 0.0069245800000000, -0.0049716100000000 ] - [ -0.0025622400000000, 0.0073743600000000, -0.0056856900000000 ] - [ -0.0019598100000000, 0.0082639800000000, -0.0056879200000000 ] - [ -0.0014121500000000, 0.0082970600000000, -0.0052450200000000 ] - [ 0.0143644900000000, 0.0118324600000000, -0.0089700300000000 ] - [ 0.0115612300000000, 0.0111696800000000, -0.0050354000000000 ] - [ 0.0111215000000000, 0.0092282400000000, -0.0077277900000000 ] - [ 0.0113236000000000, 0.0118203700000000, -0.0055547700000000 ] - [ -0.0077505800000000, -0.0069531200000000, -0.0045466600000000 ] - [ -0.0082194900000000, -0.0077335500000000, -0.0049089400000000 ] - [ -0.0073742800000000, -0.0092143800000000, -0.0072270200000000 ] - [ -0.0096095500000000, -0.0076274400000000, -0.0049252700000000 ] - [ -0.0141860000000000, 0.0113061600000000, 0.0027680100000000 ] - [ -0.0134877600000000, 0.0011593600000000, -0.0077929200000000 ] - [ -0.0114785900000000, 0.0114676400000000, 0.0050281200000000 ] - [ -0.0117557700000000, 0.0115522700000000, 0.0047903600000000 ] - [ -0.0011254000000000, -0.0097159900000000, 0.0025239700000000 ] - [ 0.0139784800000000, -0.0095063300000000, 0.0042575100000000 ] - [ 0.0091323600000000, -0.0075258400000000, 0.0037551500000000 ] - [ 0.0086128800000000, -0.0076899600000000, 0.0039653100000000 ] - [ 0.0063988600000000, 0.0076876800000000, -0.0023334300000000 ] - [ 0.0087943600000000, 0.0076830900000000, -0.0025004100000000 ] - [ 0.0083910700000000, 0.0099711100000000, -0.0007823000000000 ] - [ 0.0079436300000000, 0.0096407400000000, -0.0009682900000000 ] - [ -0.0036369100000000, -0.0046695300000000, -0.0110947000000000 ] - [ -0.0023896900000000, -0.0056119500000000, -0.0115003800000000 ] - [ -0.0033700600000000, -0.0042832700000000, -0.0110680500000000 ] - [ -0.0040858500000000, -0.0033317200000000, -0.0116312400000000 ]- atom: 17 displacement: [ 0.0099993423245121, 0.0000000000000000, 0.0001146868659489 ] forces: - [ -0.0049844500000000, -0.0014463800000000, 0.0009314300000000 ] - [ 0.0005831200000000, -0.0003478500000000, 0.0005496100000000 ] - [ -0.0005540400000000, -0.0007226900000000, 0.0000849000000000 ] - [ -0.0006756000000000, -0.0003534600000000, 0.0005272500000000 ] - [ 0.0003972100000000, -0.0008597100000000, -0.0006768000000000 ] - [ 0.0010126300000000, -0.0001452200000000, -0.0003846100000000 ] - [ 0.0011717600000000, 0.0026305000000000, 0.0017626400000000 ] - [ 0.0011289500000000, -0.0010333400000000, -0.0003699500000000 ] - [ -0.0089928300000000, 0.0002504700000000, -0.0027730000000000 ] - [ -0.0026227100000000, -0.0114656000000000, -0.0074717500000000 ] - [ -0.0057219100000000, -0.0059555200000000, -0.0029911100000000 ] - [ -0.0035569600000000, -0.0108602700000000, -0.0087924000000000 ] - [ 0.0156736600000000, -0.0111528800000000, -0.0049950900000000 ] - [ 0.0177578700000000, -0.0154900600000000, 0.0187647900000000 ] - [ 0.0035775800000000, -0.0109221300000000, 0.0083888700000000 ] - [ 0.0054248500000000, -0.0093313900000000, 0.0081123600000000 ] - [ -0.2518503800000000, -0.0018037900000000, -0.0149034200000000 ] - [ -0.0130068300000000, -0.0077298400000000, 0.0085486300000000 ] - [ -0.0145784800000000, -0.0076157000000000, 0.0060304600000000 ] - [ -0.0157159600000000, -0.0090129200000000, 0.0078530100000000 ] - [ 0.0020863100000000, 0.0021439000000000, 0.0008877600000000 ] - [ 0.0032622800000000, 0.0022360400000000, 0.0013682100000000 ] - [ 0.0197739200000000, -0.0252896900000000, -0.0184995700000000 ] - [ 0.0039598800000000, 0.0017511100000000, 0.0008557200000000 ] - [ -0.0041279300000000, 0.0019958700000000, -0.0002413400000000 ] - [ -0.0025162800000000, 0.0034229300000000, -0.0026194000000000 ] - [ -0.0028903100000000, 0.0022968600000000, -0.0017574100000000 ] - [ -0.0032550100000000, 0.0020638800000000, -0.0016694500000000 ] - [ 0.0143117300000000, -0.0110105200000000, -0.0099080300000000 ] - [ 0.0168140100000000, -0.0074413800000000, -0.0062415600000000 ] - [ 0.0142906800000000, -0.0082596900000000, -0.0074522700000000 ] - [ 0.0168191800000000, -0.0085839100000000, -0.0072126700000000 ] - [ 0.0133987800000000, 0.0095206200000000, -0.0145929500000000 ] - [ -0.0095186600000000, 0.0102077700000000, 0.0009954300000000 ] - [ -0.0069485100000000, 0.0053860000000000, 0.0019658900000000 ] - [ -0.0084672000000000, 0.0101631800000000, 0.0007835900000000 ] - [ 0.0012350500000000, 0.0082271100000000, 0.0053071800000000 ] - [ 0.0022699900000000, 0.0076217500000000, 0.0051493700000000 ] - [ 0.0005368000000000, 0.0086978100000000, 0.0060014800000000 ] - [ 0.0087869300000000, 0.0038704200000000, 0.0059742700000000 ] - [ 0.0030442000000000, 0.0001222900000000, -0.0038406300000000 ] - [ 0.0011988100000000, -0.0002929100000000, -0.0035739600000000 ] - [ 0.0024168100000000, -0.0000906100000000, -0.0035256500000000 ] - [ 0.0020764200000000, -0.0001514200000000, -0.0038371700000000 ] - [ -0.0023570400000000, -0.0001528300000000, 0.0033955900000000 ] - [ -0.0024088000000000, -0.0004108200000000, 0.0036614900000000 ] - [ -0.0021216800000000, -0.0003247500000000, 0.0039256000000000 ] - [ -0.0023139100000000, -0.0001803500000000, 0.0039151600000000 ] - [ 0.0048237100000000, -0.0052923000000000, 0.0120371000000000 ] - [ 0.0031509600000000, -0.0039460600000000, 0.0110067200000000 ] - [ 0.0058654000000000, 0.0043829300000000, 0.0131828700000000 ] - [ 0.0028781700000000, -0.0041552900000000, 0.0112177900000000 ] - [ -0.0034939200000000, 0.0079595400000000, -0.0056940800000000 ] - [ -0.0030786500000000, 0.0107676500000000, -0.0029536800000000 ] - [ -0.0015958700000000, 0.0079840900000000, -0.0050030300000000 ] - [ -0.0015390000000000, 0.0080902600000000, -0.0053433100000000 ] - [ 0.0728221000000000, 0.0607340400000000, -0.0086008500000000 ] - [ 0.0106496800000000, 0.0111911800000000, -0.0059715100000000 ] - [ 0.0111352000000000, 0.0106766200000000, -0.0051184100000000 ] - [ 0.0116036600000000, 0.0115500600000000, -0.0049858200000000 ] - [ 0.1054709800000000, -0.0469113000000000, 0.0488761800000000 ] - [ -0.0102608000000000, -0.0073190800000000, -0.0044870300000000 ] - [ -0.0083882700000000, -0.0074535700000000, -0.0040902700000000 ] - [ -0.0090451000000000, -0.0075144600000000, -0.0039838200000000 ] - [ -0.0126114600000000, 0.0131117700000000, 0.0053193900000000 ] - [ -0.0124426800000000, 0.0108252000000000, 0.0046287500000000 ] - [ -0.0113005000000000, 0.0099159800000000, 0.0054756700000000 ] - [ -0.0118272600000000, 0.0114598900000000, 0.0039633400000000 ] - [ 0.0110513800000000, -0.0067884200000000, 0.0036788600000000 ] - [ 0.0076018300000000, -0.0078654600000000, 0.0037505900000000 ] - [ 0.0086734600000000, -0.0070995500000000, 0.0029782300000000 ] - [ 0.0086645500000000, -0.0075377300000000, 0.0043687200000000 ] - [ 0.0087865400000000, 0.0087694400000000, -0.0011220900000000 ] - [ 0.0073559100000000, 0.0087600600000000, -0.0010013700000000 ] - [ 0.0083719400000000, 0.0097006600000000, -0.0008360800000000 ] - [ 0.0076794500000000, 0.0087631400000000, -0.0007408300000000 ] - [ -0.0031998000000000, -0.0035727800000000, -0.0114768800000000 ] - [ -0.0048851400000000, -0.0048899100000000, -0.0140058000000000 ] - [ -0.0031739900000000, -0.0043652800000000, -0.0110795400000000 ] - [ -0.0035664200000000, -0.0041022100000000, -0.0114003200000000 ]- atom: 17 displacement: [ -0.0099993423245121, 0.0000000000000000, -0.0001146868659489 ] forces: - [ 0.0035453000000000, 0.0004944500000000, 0.0000000100000000 ] - [ -0.0020408000000000, -0.0006095800000000, 0.0004050500000000 ] - [ -0.0009050600000000, -0.0002358200000000, 0.0008694300000000 ] - [ -0.0007826500000000, -0.0006059000000000, 0.0004276500000000 ] - [ 0.0010616100000000, -0.0000983100000000, -0.0002800400000000 ] - [ 0.0004470300000000, -0.0008152000000000, -0.0005705200000000 ] - [ 0.0002801000000000, -0.0036116100000000, -0.0027412200000000 ] - [ 0.0003296400000000, 0.0000719100000000, -0.0005885500000000 ] - [ -0.0005546600000000, -0.0217308900000000, -0.0129572500000000 ] - [ -0.0069720100000000, -0.0099842900000000, -0.0082483500000000 ] - [ -0.0039153600000000, -0.0154488100000000, -0.0127043800000000 ] - [ -0.0060320900000000, -0.0105936300000000, -0.0069175100000000 ] - [ -0.0061424700000000, -0.0103079300000000, 0.0207854700000000 ] - [ -0.0081032100000000, -0.0059182400000000, -0.0029852800000000 ] - [ 0.0060110900000000, -0.0105222500000000, 0.0073341000000000 ] - [ 0.0041534100000000, -0.0121144800000000, 0.0076051000000000 ] - [ 0.2229876400000000, -0.0204524400000000, 0.0335259900000000 ] - [ -0.0188063100000000, -0.0097868100000000, 0.0068073400000000 ] - [ -0.0172334300000000, -0.0098908800000000, 0.0093340900000000 ] - [ -0.0160982600000000, -0.0085006300000000, 0.0075005100000000 ] - [ 0.0040033600000000, 0.0019875700000000, 0.0018651600000000 ] - [ 0.0027973200000000, 0.0018852400000000, 0.0013828800000000 ] - [ -0.0138867900000000, 0.0292600000000000, 0.0210257500000000 ] - [ 0.0020939300000000, 0.0023728100000000, 0.0018910700000000 ] - [ -0.0019355900000000, 0.0021248900000000, -0.0025183800000000 ] - [ -0.0035386900000000, 0.0007000100000000, -0.0001438000000000 ] - [ -0.0031661900000000, 0.0018251700000000, -0.0009981200000000 ] - [ -0.0028065600000000, 0.0020539800000000, -0.0010882900000000 ] - [ 0.0175004200000000, -0.0064923600000000, -0.0054269200000000 ] - [ 0.0150145400000000, -0.0100805200000000, -0.0091265500000000 ] - [ 0.0175358800000000, -0.0092527700000000, -0.0078937800000000 ] - [ 0.0149974000000000, -0.0089307400000000, -0.0081468000000000 ] - [ -0.0296393500000000, 0.0097979400000000, 0.0161068100000000 ] - [ -0.0068239100000000, 0.0090008000000000, 0.0007629800000000 ] - [ -0.0093943900000000, 0.0138313000000000, -0.0002158600000000 ] - [ -0.0078702700000000, 0.0090404200000000, 0.0009744700000000 ] - [ 0.0021487100000000, 0.0085869300000000, 0.0051315400000000 ] - [ 0.0011073200000000, 0.0091993100000000, 0.0052919700000000 ] - [ 0.0028629900000000, 0.0081235400000000, 0.0044322500000000 ] - [ -0.0053061600000000, 0.0128674500000000, 0.0045075500000000 ] - [ 0.0014450300000000, -0.0004736800000000, -0.0038720800000000 ] - [ 0.0032798600000000, -0.0000645100000000, -0.0040846000000000 ] - [ 0.0020573900000000, -0.0002691100000000, -0.0041329500000000 ] - [ 0.0023994600000000, -0.0002063800000000, -0.0038215000000000 ] - [ -0.0021122400000000, -0.0002027200000000, 0.0042716800000000 ] - [ -0.0020737700000000, 0.0000502700000000, 0.0040163000000000 ] - [ -0.0023545800000000, -0.0000324700000000, 0.0037360900000000 ] - [ -0.0021624400000000, -0.0001770300000000, 0.0037476000000000 ] - [ 0.0021603700000000, -0.0027234500000000, 0.0105285800000000 ] - [ 0.0038486000000000, -0.0040331300000000, 0.0115570700000000 ] - [ 0.0011333200000000, -0.0123909200000000, 0.0093844400000000 ] - [ 0.0041247800000000, -0.0038206600000000, 0.0113465300000000 ] - [ 0.0001006700000000, 0.0088416100000000, -0.0047576400000000 ] - [ -0.0003149900000000, 0.0060575400000000, -0.0074745400000000 ] - [ -0.0017817100000000, 0.0088259100000000, -0.0054323000000000 ] - [ -0.0018456700000000, 0.0087235000000000, -0.0050978800000000 ] - [ -0.0474929200000000, -0.0349843800000000, -0.0013395100000000 ] - [ 0.0126386300000000, 0.0119822000000000, -0.0041201000000000 ] - [ 0.0121470400000000, 0.0124789900000000, -0.0049707700000000 ] - [ 0.0116792100000000, 0.0116233100000000, -0.0050976900000000 ] - [ -0.1280931600000000, 0.0341548200000000, -0.0598933500000000 ] - [ -0.0072926600000000, -0.0077334900000000, -0.0035007200000000 ] - [ -0.0091599800000000, -0.0076031400000000, -0.0038943500000000 ] - [ -0.0085016400000000, -0.0075417800000000, -0.0039978700000000 ] - [ -0.0106683000000000, 0.0100596400000000, 0.0047663100000000 ] - [ -0.0108449200000000, 0.0123409500000000, 0.0054510300000000 ] - [ -0.0119849300000000, 0.0132607600000000, 0.0046057100000000 ] - [ -0.0114649000000000, 0.0117205400000000, 0.0061172800000000 ] - [ 0.0064991600000000, -0.0082701100000000, 0.0043020300000000 ] - [ 0.0099469300000000, -0.0071863300000000, 0.0042383600000000 ] - [ 0.0088640400000000, -0.0079678100000000, 0.0050132900000000 ] - [ 0.0088857600000000, -0.0075182400000000, 0.0036136000000000 ] - [ 0.0075485300000000, 0.0104224400000000, -0.0006691500000000 ] - [ 0.0090007500000000, 0.0104601500000000, -0.0007334200000000 ] - [ 0.0079679600000000, 0.0095049600000000, -0.0009240200000000 ] - [ 0.0086625300000000, 0.0104419200000000, -0.0010144000000000 ] - [ -0.0037931600000000, -0.0044075500000000, -0.0110792900000000 ] - [ -0.0021131200000000, -0.0030916200000000, -0.0085574200000000 ] - [ -0.0038258000000000, -0.0036145900000000, -0.0114844100000000 ] - [ -0.0034326500000000, -0.0038760500000000, -0.0111615200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009063300000000, -0.0003481300000000, -0.0019821600000000 ] - [ -0.0001851000000000, -0.0001563900000000, 0.0006435700000000 ] - [ -0.0007087600000000, 0.0002945300000000, 0.0007087900000000 ] - [ -0.0007824300000000, -0.0004430100000000, 0.0003597900000000 ] - [ 0.0005861500000000, -0.0003154900000000, -0.0005066200000000 ] - [ 0.0008615100000000, -0.0000443700000000, -0.0004576500000000 ] - [ 0.0018235700000000, -0.0020696900000000, -0.0011482600000000 ] - [ -0.0006648200000000, -0.0010109800000000, -0.0004374200000000 ] - [ -0.0045967100000000, -0.0042904900000000, -0.0056344100000000 ] - [ -0.0043413600000000, -0.0099844800000000, -0.0081377300000000 ] - [ -0.0075085600000000, 0.0017085300000000, -0.0136352600000000 ] - [ -0.0049970500000000, -0.0119968100000000, -0.0069565900000000 ] - [ 0.0069231100000000, -0.0147020600000000, 0.0135624800000000 ] - [ 0.0126115700000000, -0.0213948600000000, 0.0210488400000000 ] - [ 0.0047189900000000, -0.0092676300000000, 0.0079354000000000 ] - [ 0.0044950300000000, -0.0090132900000000, 0.0079699500000000 ] - [ -0.0083353400000000, -0.2118170400000000, 0.0277946400000000 ] - [ -0.0148834700000000, -0.0083361900000000, 0.0086024600000000 ] - [ -0.0147647300000000, -0.0072721800000000, 0.0066514400000000 ] - [ -0.0161616900000000, -0.0085153100000000, 0.0074997900000000 ] - [ 0.0035396600000000, 0.0029870000000000, 0.0012650900000000 ] - [ 0.0031458400000000, 0.0023603600000000, 0.0012536600000000 ] - [ -0.0245899600000000, 0.0568729900000000, 0.0392642000000000 ] - [ 0.0025484800000000, 0.0006624200000000, 0.0016588800000000 ] - [ -0.0027253500000000, 0.0017528900000000, -0.0004982900000000 ] - [ -0.0032712800000000, 0.0038057500000000, -0.0030191100000000 ] - [ -0.0031630200000000, 0.0027735400000000, -0.0013992200000000 ] - [ -0.0036442100000000, 0.0022267000000000, -0.0009524100000000 ] - [ 0.0154022500000000, -0.0087346900000000, -0.0067372900000000 ] - [ 0.0157217900000000, -0.0076372100000000, -0.0061459100000000 ] - [ 0.0181674200000000, -0.0087339700000000, -0.0074833000000000 ] - [ 0.0146004000000000, -0.0076416500000000, -0.0080327500000000 ] - [ -0.0038694200000000, 0.0385172200000000, -0.0272233600000000 ] - [ -0.0095510800000000, 0.0106706000000000, 0.0009334200000000 ] - [ -0.0076744000000000, 0.0075731500000000, 0.0013392800000000 ] - [ -0.0079699000000000, 0.0092496600000000, 0.0008916500000000 ] - [ 0.0015300400000000, 0.0080594400000000, 0.0053219900000000 ] - [ 0.0015790700000000, 0.0080675500000000, 0.0054060700000000 ] - [ 0.0019015900000000, 0.0093296200000000, 0.0045851300000000 ] - [ 0.0011903100000000, 0.0082448800000000, 0.0059844800000000 ] - [ 0.0057188600000000, -0.0010079800000000, -0.0117170100000000 ] - [ 0.0026414200000000, 0.0003145900000000, -0.0039623300000000 ] - [ 0.0021660000000000, -0.0005747900000000, -0.0035920800000000 ] - [ 0.0021942200000000, -0.0003408400000000, -0.0037390400000000 ] - [ -0.0028043500000000, 0.0004779900000000, 0.0028838000000000 ] - [ -0.0022142200000000, -0.0001748000000000, 0.0038771500000000 ] - [ -0.0023589300000000, -0.0004607300000000, 0.0038117300000000 ] - [ -0.0019737200000000, -0.0004201400000000, 0.0034558200000000 ] - [ 0.0029343200000000, -0.0052669400000000, 0.0111338900000000 ] - [ 0.0033105000000000, -0.0041795800000000, 0.0111871400000000 ] - [ 0.0049717600000000, -0.0002283300000000, 0.0124666000000000 ] - [ 0.0037564400000000, -0.0033503000000000, 0.0112123600000000 ] - [ -0.0029599200000000, 0.0074457500000000, -0.0056260500000000 ] - [ -0.0019503800000000, 0.0085577200000000, -0.0056591300000000 ] - [ -0.0009180400000000, 0.0076769100000000, -0.0048989200000000 ] - [ -0.0019266600000000, 0.0081342100000000, -0.0054451100000000 ] - [ 0.0607303500000000, 0.0884764900000000, -0.0106188800000000 ] - [ 0.0104081900000000, 0.0119524400000000, -0.0061836600000000 ] - [ 0.0112583200000000, 0.0094443700000000, -0.0053506400000000 ] - [ 0.0116444900000000, 0.0114543500000000, -0.0049653100000000 ] - [ -0.0502148200000000, 0.0275017300000000, -0.0249735400000000 ] - [ -0.0096569000000000, -0.0070658300000000, -0.0051986000000000 ] - [ -0.0087025500000000, -0.0081106100000000, -0.0040030500000000 ] - [ -0.0086186000000000, -0.0077188300000000, -0.0040905600000000 ] - [ -0.0113761800000000, 0.0110856000000000, 0.0047720900000000 ] - [ -0.0119818500000000, 0.0107892600000000, 0.0048169700000000 ] - [ -0.0122612900000000, 0.0124544500000000, 0.0046292100000000 ] - [ -0.0103430100000000, 0.0117597100000000, 0.0052629600000000 ] - [ 0.0092985200000000, -0.0076214900000000, 0.0036768100000000 ] - [ 0.0085782500000000, -0.0078214800000000, 0.0037366000000000 ] - [ 0.0078020600000000, -0.0071312300000000, 0.0032458500000000 ] - [ 0.0100309400000000, -0.0074951300000000, 0.0039443500000000 ] - [ 0.0078672600000000, 0.0103226000000000, -0.0015549400000000 ] - [ 0.0082981100000000, 0.0093046500000000, -0.0014061400000000 ] - [ 0.0073362800000000, 0.0088192500000000, -0.0009846900000000 ] - [ 0.0087268100000000, 0.0087153300000000, -0.0007003900000000 ] - [ -0.0041858600000000, -0.0035662700000000, -0.0124726900000000 ] - [ -0.0045945600000000, -0.0049296800000000, -0.0146745700000000 ] - [ -0.0035588300000000, -0.0042813700000000, -0.0112898700000000 ] - [ -0.0031242600000000, -0.0043719200000000, -0.0112994400000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005616900000000, -0.0006123000000000, 0.0029263900000000 ] - [ -0.0012697100000000, -0.0007996300000000, 0.0003129700000000 ] - [ -0.0007535500000000, -0.0012630200000000, 0.0002394400000000 ] - [ -0.0006762400000000, -0.0005151200000000, 0.0005955500000000 ] - [ 0.0008737400000000, -0.0006457300000000, -0.0004493500000000 ] - [ 0.0005992500000000, -0.0009158100000000, -0.0004965100000000 ] - [ -0.0003663400000000, 0.0011179300000000, 0.0001868500000000 ] - [ 0.0021264900000000, 0.0000504700000000, -0.0005162800000000 ] - [ -0.0049622600000000, -0.0171986700000000, -0.0101023000000000 ] - [ -0.0052478000000000, -0.0114737000000000, -0.0075780400000000 ] - [ -0.0020592600000000, -0.0232043000000000, -0.0019809100000000 ] - [ -0.0045865300000000, -0.0094597100000000, -0.0087573800000000 ] - [ 0.0027141400000000, -0.0067656800000000, 0.0021003200000000 ] - [ -0.0029813400000000, -0.0000791700000000, -0.0052749600000000 ] - [ 0.0048719100000000, -0.0121886100000000, 0.0077813100000000 ] - [ 0.0050925200000000, -0.0124427200000000, 0.0077431000000000 ] - [ -0.0265040800000000, 0.1940423100000000, -0.0117135700000000 ] - [ -0.0169209700000000, -0.0091597600000000, 0.0067396800000000 ] - [ -0.0170652500000000, -0.0102478400000000, 0.0087056100000000 ] - [ -0.0156553900000000, -0.0089953600000000, 0.0078472400000000 ] - [ 0.0025249100000000, 0.0011382200000000, 0.0014815000000000 ] - [ 0.0029133100000000, 0.0017608600000000, 0.0014876900000000 ] - [ 0.0316163300000000, -0.0538423800000000, -0.0377927800000000 ] - [ 0.0035111900000000, 0.0034660700000000, 0.0010771500000000 ] - [ -0.0033417900000000, 0.0023751700000000, -0.0022472000000000 ] - [ -0.0027935500000000, 0.0003352000000000, 0.0002835000000000 ] - [ -0.0028939600000000, 0.0013487100000000, -0.0013442700000000 ] - [ -0.0024174400000000, 0.0018941800000000, -0.0017938200000000 ] - [ 0.0164186200000000, -0.0087725300000000, -0.0085938600000000 ] - [ 0.0161056000000000, -0.0098703900000000, -0.0092075600000000 ] - [ 0.0136552400000000, -0.0087715100000000, -0.0078576700000000 ] - [ 0.0172330300000000, -0.0098747600000000, -0.0073166600000000 ] - [ -0.0125733500000000, -0.0194489200000000, 0.0297590100000000 ] - [ -0.0067972100000000, 0.0085364600000000, 0.0008260200000000 ] - [ -0.0086687000000000, 0.0116565400000000, 0.0004110000000000 ] - [ -0.0083676700000000, 0.0099563100000000, 0.0008648700000000 ] - [ 0.0018471300000000, 0.0087609000000000, 0.0051067200000000 ] - [ 0.0017989700000000, 0.0087618700000000, 0.0050236500000000 ] - [ 0.0014804300000000, 0.0074929000000000, 0.0058445400000000 ] - [ 0.0022754700000000, 0.0085235500000000, 0.0044783400000000 ] - [ -0.0012344800000000, 0.0006390300000000, 0.0040210700000000 ] - [ 0.0018241700000000, -0.0006832500000000, -0.0036758000000000 ] - [ 0.0023039500000000, 0.0002086600000000, -0.0040492900000000 ] - [ 0.0022740800000000, -0.0000251200000000, -0.0039010200000000 ] - [ -0.0016613600000000, -0.0008472100000000, 0.0047633900000000 ] - [ -0.0022536400000000, -0.0001990500000000, 0.0037679100000000 ] - [ -0.0021102700000000, 0.0000949900000000, 0.0038309100000000 ] - [ -0.0024982600000000, 0.0000557700000000, 0.0041894800000000 ] - [ 0.0040706900000000, -0.0027058800000000, 0.0114176100000000 ] - [ 0.0036944500000000, -0.0037883600000000, 0.0113657100000000 ] - [ 0.0019294400000000, -0.0078911000000000, 0.0100574000000000 ] - [ 0.0032455800000000, -0.0046204000000000, 0.0113419400000000 ] - [ -0.0004381300000000, 0.0093548700000000, -0.0048174000000000 ] - [ -0.0014360900000000, 0.0082747700000000, -0.0047558600000000 ] - [ -0.0024617100000000, 0.0091420500000000, -0.0055305000000000 ] - [ -0.0014523000000000, 0.0086851700000000, -0.0049840000000000 ] - [ -0.0349241900000000, -0.0632917400000000, 0.0005606900000000 ] - [ 0.0128653000000000, 0.0112124200000000, -0.0039051300000000 ] - [ 0.0120299900000000, 0.0137393300000000, -0.0047385700000000 ] - [ 0.0116373400000000, 0.0117174800000000, -0.0051206200000000 ] - [ 0.0322213400000000, -0.0427814400000000, 0.0167296400000000 ] - [ -0.0078972200000000, -0.0079922000000000, -0.0027956100000000 ] - [ -0.0088407100000000, -0.0069493300000000, -0.0039886500000000 ] - [ -0.0089249400000000, -0.0073410700000000, -0.0038965000000000 ] - [ -0.0119075500000000, 0.0120871400000000, 0.0053128900000000 ] - [ -0.0113002300000000, 0.0123733400000000, 0.0052675300000000 ] - [ -0.0110234400000000, 0.0107148700000000, 0.0054557500000000 ] - [ -0.0129573800000000, 0.0114236800000000, 0.0048085900000000 ] - [ 0.0082428900000000, -0.0074384600000000, 0.0043113900000000 ] - [ 0.0089621200000000, -0.0072378800000000, 0.0042563400000000 ] - [ 0.0097342000000000, -0.0079384900000000, 0.0047533300000000 ] - [ 0.0075099300000000, -0.0075647500000000, 0.0040449700000000 ] - [ 0.0084685100000000, 0.0088702700000000, -0.0002195300000000 ] - [ 0.0080472700000000, 0.0099021900000000, -0.0003426900000000 ] - [ 0.0090046400000000, 0.0103870800000000, -0.0007743800000000 ] - [ 0.0076095100000000, 0.0104906000000000, -0.0010553500000000 ] - [ -0.0028024200000000, -0.0044153900000000, -0.0100870100000000 ] - [ -0.0024154600000000, -0.0030509600000000, -0.0078992700000000 ] - [ -0.0034472100000000, -0.0036879000000000, -0.0112643400000000 ] - [ -0.0038825900000000, -0.0035937700000000, -0.0112543500000000 ]- atom: 17 displacement: [ -0.0004786055645323, 0.0000000000000000, 0.0099885402694087 ] forces: - [ -0.0017914300000000, -0.0023175500000000, 0.0027955200000000 ] - [ -0.0005708000000000, -0.0005442000000000, 0.0004208900000000 ] - [ -0.0008315900000000, -0.0005187500000000, 0.0007131700000000 ] - [ -0.0006888600000000, -0.0004725200000000, 0.0005922400000000 ] - [ 0.0007516100000000, -0.0006724100000000, -0.0005390700000000 ] - [ 0.0007651100000000, -0.0005412700000000, -0.0004666100000000 ] - [ 0.0012288000000000, 0.0006272800000000, 0.0009715100000000 ] - [ 0.0007947900000000, -0.0003125300000000, -0.0001888400000000 ] - [ -0.0046252800000000, -0.0130329100000000, -0.0087959000000000 ] - [ -0.0046648600000000, -0.0115576200000000, -0.0076498800000000 ] - [ 0.0062805700000000, -0.0292836700000000, -0.0159621400000000 ] - [ -0.0045679900000000, -0.0103314000000000, -0.0089193900000000 ] - [ 0.0007128500000000, -0.0050750500000000, -0.0012474900000000 ] - [ 0.0079588900000000, -0.0071325000000000, 0.0050407700000000 ] - [ 0.0046933900000000, -0.0117301800000000, 0.0079085300000000 ] - [ 0.0058226600000000, -0.0113003000000000, 0.0076778500000000 ] - [ -0.0257438100000000, 0.0123347400000000, -0.1899719100000000 ] - [ -0.0151908300000000, -0.0078722600000000, 0.0086544900000000 ] - [ -0.0176352200000000, -0.0098407500000000, 0.0086654900000000 ] - [ -0.0157439800000000, -0.0089146400000000, 0.0078966000000000 ] - [ 0.0028178600000000, 0.0017067000000000, 0.0012405900000000 ] - [ 0.0030955400000000, 0.0019561600000000, 0.0014681500000000 ] - [ -0.0183948800000000, 0.0413922900000000, 0.0356529500000000 ] - [ 0.0032518100000000, 0.0022198100000000, 0.0012629200000000 ] - [ -0.0033679700000000, 0.0025810900000000, -0.0014411400000000 ] - [ -0.0022043400000000, 0.0002776900000000, -0.0006397300000000 ] - [ -0.0031178100000000, 0.0017071800000000, -0.0011442500000000 ] - [ -0.0025871100000000, 0.0024105200000000, -0.0005104700000000 ] - [ 0.0162103600000000, -0.0088287800000000, -0.0076353700000000 ] - [ 0.0163467600000000, -0.0084586800000000, -0.0087345900000000 ] - [ 0.0137589700000000, -0.0097034200000000, -0.0077492200000000 ] - [ 0.0173251800000000, -0.0102947100000000, -0.0086853300000000 ] - [ -0.0290627500000000, -0.0137944300000000, 0.0976488700000000 ] - [ -0.0080159200000000, 0.0092150700000000, 0.0008730600000000 ] - [ -0.0083374800000000, 0.0108485200000000, 0.0005676500000000 ] - [ -0.0084329100000000, 0.0099681900000000, 0.0008184500000000 ] - [ 0.0016269000000000, 0.0085885600000000, 0.0051618800000000 ] - [ 0.0019030800000000, 0.0087069500000000, 0.0051480800000000 ] - [ 0.0011155300000000, 0.0080920900000000, 0.0058375500000000 ] - [ 0.0046800900000000, 0.0021623100000000, 0.0094039700000000 ] - [ 0.0000687900000000, -0.0000874300000000, 0.0031037800000000 ] - [ 0.0019222800000000, -0.0003046900000000, -0.0038092200000000 ] - [ 0.0023772300000000, 0.0000089700000000, -0.0038290500000000 ] - [ 0.0022187900000000, -0.0001195100000000, -0.0038707300000000 ] - [ -0.0017186500000000, -0.0011982900000000, 0.0041764600000000 ] - [ -0.0024132100000000, 0.0002973300000000, 0.0040122500000000 ] - [ -0.0021093200000000, -0.0001265400000000, 0.0036324700000000 ] - [ -0.0022690100000000, -0.0003015300000000, 0.0036321400000000 ] - [ 0.0041205700000000, -0.0037122500000000, 0.0114750800000000 ] - [ 0.0035010600000000, -0.0039230300000000, 0.0112225400000000 ] - [ 0.0035832100000000, -0.0058996600000000, 0.0129674100000000 ] - [ 0.0033870700000000, -0.0041670800000000, 0.0112687200000000 ] - [ -0.0021007200000000, 0.0094233300000000, -0.0043881400000000 ] - [ -0.0017340300000000, 0.0085554300000000, -0.0046924800000000 ] - [ -0.0025992300000000, 0.0094657200000000, -0.0059544500000000 ] - [ -0.0014889100000000, 0.0085290500000000, -0.0051303800000000 ] - [ 0.0114006000000000, 0.0107534600000000, 0.0106579600000000 ] - [ 0.0116195600000000, 0.0103482100000000, -0.0039333800000000 ] - [ 0.0122627300000000, 0.0144148600000000, -0.0041917900000000 ] - [ 0.0115798700000000, 0.0116771700000000, -0.0051236600000000 ] - [ 0.0326648300000000, -0.0237667400000000, 0.0411358300000000 ] - [ -0.0094784500000000, -0.0077231000000000, -0.0042538700000000 ] - [ -0.0087173700000000, -0.0074774400000000, -0.0038923600000000 ] - [ -0.0089481100000000, -0.0074331300000000, -0.0039485700000000 ] - [ -0.0120786900000000, 0.0121908200000000, 0.0052580800000000 ] - [ -0.0113203300000000, 0.0118043400000000, 0.0054353400000000 ] - [ -0.0110993300000000, 0.0106332900000000, 0.0055396800000000 ] - [ -0.0122616300000000, 0.0125008200000000, 0.0062910100000000 ] - [ 0.0089670700000000, -0.0072013100000000, 0.0044023800000000 ] - [ 0.0084243800000000, -0.0075724300000000, 0.0043925500000000 ] - [ 0.0094643400000000, -0.0072112700000000, 0.0033009200000000 ] - [ 0.0075669700000000, -0.0073222000000000, 0.0041074600000000 ] - [ 0.0078658700000000, 0.0080821500000000, -0.0015029000000000 ] - [ 0.0090249400000000, 0.0099390000000000, 0.0003479400000000 ] - [ 0.0085289400000000, 0.0100585400000000, -0.0007666400000000 ] - [ 0.0084399100000000, 0.0092710500000000, -0.0000421600000000 ] - [ -0.0033187100000000, -0.0035738600000000, -0.0100653900000000 ] - [ -0.0035777100000000, -0.0035072000000000, -0.0104385700000000 ] - [ -0.0033946200000000, -0.0038420600000000, -0.0112810300000000 ] - [ -0.0039258600000000, -0.0037473900000000, -0.0113850700000000 ]- atom: 17 displacement: [ 0.0004786055645323, 0.0000000000000000, -0.0099885402694087 ] forces: - [ 0.0003315500000000, 0.0013978500000000, -0.0018580200000000 ] - [ -0.0008896800000000, -0.0004137300000000, 0.0005340800000000 ] - [ -0.0006296100000000, -0.0004455300000000, 0.0002344900000000 ] - [ -0.0007683400000000, -0.0004848400000000, 0.0003632200000000 ] - [ 0.0007101800000000, -0.0002868100000000, -0.0004165000000000 ] - [ 0.0006929000000000, -0.0004189800000000, -0.0004884800000000 ] - [ 0.0002182900000000, -0.0015874900000000, -0.0019275900000000 ] - [ 0.0006802800000000, -0.0006458000000000, -0.0007683500000000 ] - [ -0.0049440100000000, -0.0084774000000000, -0.0069638200000000 ] - [ -0.0049300000000000, -0.0098949700000000, -0.0080680200000000 ] - [ -0.0157992700000000, 0.0076794900000000, 0.0002801400000000 ] - [ -0.0050217800000000, -0.0111139200000000, -0.0067984600000000 ] - [ 0.0088461400000000, -0.0163689200000000, 0.0169235700000000 ] - [ 0.0016114700000000, -0.0142729700000000, 0.0105952500000000 ] - [ 0.0049002000000000, -0.0097224800000000, 0.0078109700000000 ] - [ 0.0037639900000000, -0.0101582200000000, 0.0080313400000000 ] - [ -0.0046402600000000, -0.0263115900000000, 0.2015631400000000 ] - [ -0.0166267400000000, -0.0096402300000000, 0.0066921800000000 ] - [ -0.0141826200000000, -0.0076834400000000, 0.0066953600000000 ] - [ -0.0160695100000000, -0.0085966200000000, 0.0074532900000000 ] - [ 0.0032435900000000, 0.0024111300000000, 0.0015064400000000 ] - [ 0.0029640500000000, 0.0021649200000000, 0.0012738800000000 ] - [ 0.0249286600000000, -0.0383327000000000, -0.0332352200000000 ] - [ 0.0028100500000000, 0.0019117700000000, 0.0014765100000000 ] - [ -0.0027043900000000, 0.0015600900000000, -0.0013026400000000 ] - [ -0.0038427300000000, 0.0038372900000000, -0.0020955100000000 ] - [ -0.0029410700000000, 0.0024131300000000, -0.0015978200000000 ] - [ -0.0034734700000000, 0.0017065900000000, -0.0022434600000000 ] - [ 0.0156118200000000, -0.0086757100000000, -0.0077006500000000 ] - [ 0.0154736300000000, -0.0090530100000000, -0.0066271500000000 ] - [ 0.0180778000000000, -0.0078055600000000, -0.0075786800000000 ] - [ 0.0145034300000000, -0.0072231600000000, -0.0066712100000000 ] - [ 0.0119327600000000, 0.0307021200000000, -0.0916462100000000 ] - [ -0.0083161200000000, 0.0099819500000000, 0.0008850400000000 ] - [ -0.0080048600000000, 0.0083777100000000, 0.0011854700000000 ] - [ -0.0079043300000000, 0.0092344000000000, 0.0009400100000000 ] - [ 0.0017518900000000, 0.0082299200000000, 0.0052708900000000 ] - [ 0.0014745700000000, 0.0081207700000000, 0.0052859800000000 ] - [ 0.0022680800000000, 0.0087246100000000, 0.0045976400000000 ] - [ -0.0013477700000000, 0.0146631400000000, 0.0010512900000000 ] - [ 0.0044563600000000, -0.0002383800000000, -0.0109265300000000 ] - [ 0.0025440800000000, -0.0000628400000000, -0.0038300100000000 ] - [ 0.0020928600000000, -0.0003717000000000, -0.0038137200000000 ] - [ 0.0022500100000000, -0.0002449200000000, -0.0037691700000000 ] - [ -0.0027441300000000, 0.0008246300000000, 0.0034650600000000 ] - [ -0.0020641800000000, -0.0006674900000000, 0.0036385800000000 ] - [ -0.0023608800000000, -0.0002375300000000, 0.0040096400000000 ] - [ -0.0022040200000000, -0.0000569700000000, 0.0040182500000000 ] - [ 0.0028873700000000, -0.0042569900000000, 0.0110771000000000 ] - [ 0.0035071800000000, -0.0040462600000000, 0.0113325800000000 ] - [ 0.0034151300000000, -0.0020472500000000, 0.0096162400000000 ] - [ 0.0036182100000000, -0.0038055500000000, 0.0112865400000000 ] - [ -0.0012855700000000, 0.0073916000000000, -0.0060447000000000 ] - [ -0.0016515500000000, 0.0082655200000000, -0.0057307000000000 ] - [ -0.0007840200000000, 0.0073551600000000, -0.0044742400000000 ] - [ -0.0018917100000000, 0.0082872500000000, -0.0053038300000000 ] - [ 0.0115975300000000, 0.0120744700000000, -0.0206789200000000 ] - [ 0.0116771500000000, 0.0128184300000000, -0.0061481100000000 ] - [ 0.0110261800000000, 0.0087607600000000, -0.0058930400000000 ] - [ 0.0117055700000000, 0.0114960600000000, -0.0049632100000000 ] - [ -0.0510774100000000, 0.0089921500000000, -0.0491603200000000 ] - [ -0.0080616600000000, -0.0073404900000000, -0.0037310000000000 ] - [ -0.0088241900000000, -0.0075786500000000, -0.0040998000000000 ] - [ -0.0085919600000000, -0.0076280800000000, -0.0040408000000000 ] - [ -0.0112078200000000, 0.0109817200000000, 0.0048291800000000 ] - [ -0.0119613600000000, 0.0113704300000000, 0.0046552700000000 ] - [ -0.0121880300000000, 0.0125428900000000, 0.0045435800000000 ] - [ -0.0110470800000000, 0.0106752900000000, 0.0037922100000000 ] - [ 0.0085664800000000, -0.0078601500000000, 0.0035926600000000 ] - [ 0.0091154400000000, -0.0074880800000000, 0.0036022900000000 ] - [ 0.0080506200000000, -0.0079007900000000, 0.0047159400000000 ] - [ 0.0099673700000000, -0.0077407900000000, 0.0038849400000000 ] - [ 0.0084707900000000, 0.0111033500000000, -0.0002787100000000 ] - [ 0.0073158500000000, 0.0092653300000000, -0.0020963200000000 ] - [ 0.0078130000000000, 0.0091470400000000, -0.0009923800000000 ] - [ 0.0079028700000000, 0.0099378500000000, -0.0017115500000000 ] - [ -0.0036658900000000, -0.0044160700000000, -0.0124931000000000 ] - [ -0.0034278900000000, -0.0044577900000000, -0.0120990000000000 ] - [ -0.0036149500000000, -0.0041273200000000, -0.0112757400000000 ] - [ -0.0030845300000000, -0.0042186300000000, -0.0111675700000000 ]- atom: 21 displacement: [ 0.0099993423245121, 0.0000000000000000, 0.0001146868659489 ] forces: - [ -0.0017699600000000, 0.0014696300000000, 0.0027573900000000 ] - [ -0.0005317300000000, -0.0005385100000000, 0.0004183900000000 ] - [ -0.0012960200000000, 0.0009189500000000, 0.0010894200000000 ] - [ -0.0006346500000000, -0.0004052200000000, 0.0004102500000000 ] - [ 0.0029731200000000, -0.0014182800000000, 0.0023197900000000 ] - [ 0.0031256000000000, 0.0000183400000000, -0.0027954700000000 ] - [ 0.0008482900000000, -0.0003446300000000, -0.0003629500000000 ] - [ 0.0006529400000000, -0.0004345400000000, -0.0004641700000000 ] - [ -0.0294702400000000, -0.0175514900000000, -0.0149598000000000 ] - [ -0.0040822000000000, -0.0106790700000000, -0.0079783200000000 ] - [ -0.0043917200000000, -0.0124820900000000, -0.0095240000000000 ] - [ -0.0044935000000000, -0.0103485800000000, -0.0078674200000000 ] - [ 0.0056282800000000, -0.0111704400000000, 0.0076915900000000 ] - [ 0.0031958300000000, -0.0113934900000000, 0.0064449100000000 ] - [ 0.0049190100000000, -0.0108998700000000, 0.0071878200000000 ] - [ 0.0047547000000000, -0.0043708200000000, 0.0106427600000000 ] - [ -0.0168808000000000, -0.0082518900000000, 0.0074107000000000 ] - [ -0.0156807000000000, -0.0086388700000000, 0.0077488700000000 ] - [ 0.0010029300000000, -0.0363341100000000, -0.0127051300000000 ] - [ -0.0149870800000000, -0.0092315900000000, 0.0079371800000000 ] - [ -0.2070664000000000, -0.0266366100000000, 0.0126552500000000 ] - [ 0.0037789500000000, 0.0022990100000000, 0.0017207000000000 ] - [ 0.0029575600000000, 0.0023400800000000, 0.0015809400000000 ] - [ 0.0032438000000000, 0.0021159000000000, 0.0013092900000000 ] - [ -0.0032322400000000, 0.0022936100000000, -0.0000357500000000 ] - [ -0.0026893000000000, 0.0016045600000000, -0.0025801100000000 ] - [ -0.0032255900000000, 0.0028274600000000, -0.0007557700000000 ] - [ -0.0027111000000000, 0.0019873200000000, -0.0013857100000000 ] - [ 0.0148191800000000, -0.0090752600000000, -0.0080569400000000 ] - [ 0.0164004500000000, -0.0085000700000000, -0.0068254500000000 ] - [ 0.0160497200000000, -0.0086178000000000, -0.0077460200000000 ] - [ 0.0156782700000000, -0.0081465800000000, -0.0072286300000000 ] - [ -0.0083190200000000, 0.0103931200000000, 0.0008681800000000 ] - [ -0.0080763100000000, 0.0094257900000000, 0.0008823300000000 ] - [ -0.0060849100000000, 0.0098349700000000, 0.0015614000000000 ] - [ -0.0084739300000000, 0.0097757700000000, 0.0008523800000000 ] - [ 0.0013664400000000, 0.0082691800000000, 0.0051504900000000 ] - [ 0.0926785200000000, -0.0132680100000000, 0.0444346400000000 ] - [ 0.0015336500000000, 0.0083353800000000, 0.0052683800000000 ] - [ 0.0017744300000000, 0.0085624000000000, 0.0053587300000000 ] - [ 0.0024104000000000, -0.0002929100000000, -0.0039778800000000 ] - [ 0.0021523500000000, -0.0002671300000000, -0.0037440600000000 ] - [ 0.0318982600000000, 0.0122596100000000, -0.0368974800000000 ] - [ 0.0018954500000000, -0.0001818000000000, -0.0037229200000000 ] - [ -0.0022689300000000, -0.0004729900000000, 0.0033434700000000 ] - [ -0.0020333400000000, -0.0001544500000000, 0.0039300100000000 ] - [ -0.0022976200000000, -0.0002951900000000, 0.0037006700000000 ] - [ -0.0023604100000000, -0.0003206900000000, 0.0038379200000000 ] - [ 0.0798550300000000, 0.0547662400000000, 0.0134895700000000 ] - [ 0.0029727400000000, -0.0043032000000000, 0.0109710900000000 ] - [ 0.0035073600000000, -0.0042348200000000, 0.0112188900000000 ] - [ 0.0033609800000000, -0.0040712000000000, 0.0112568100000000 ] - [ -0.0014480600000000, 0.0083073300000000, -0.0044956900000000 ] - [ -0.0017409800000000, 0.0086058800000000, -0.0053965200000000 ] - [ -0.0014126200000000, 0.0076171300000000, -0.0056437400000000 ] - [ -0.0012946700000000, 0.0080927000000000, -0.0051187400000000 ] - [ 0.0132281200000000, 0.0104724300000000, -0.0037384600000000 ] - [ 0.0114900000000000, 0.0116732000000000, -0.0052372500000000 ] - [ 0.0144296000000000, 0.0213219000000000, -0.0008459700000000 ] - [ 0.0114314900000000, 0.0115493000000000, -0.0051024100000000 ] - [ -0.0089214900000000, -0.0086324300000000, -0.0032227600000000 ] - [ -0.0088654500000000, -0.0075090400000000, -0.0038795300000000 ] - [ -0.0043039800000000, -0.0100293200000000, -0.0043412200000000 ] - [ -0.0094553700000000, -0.0074027900000000, -0.0043095500000000 ] - [ -0.0117557400000000, 0.0117340600000000, 0.0050621700000000 ] - [ -0.0088558100000000, 0.0136398100000000, 0.0047605300000000 ] - [ -0.0116924600000000, 0.0114132200000000, 0.0051204700000000 ] - [ -0.0110580600000000, 0.0114531100000000, 0.0053123700000000 ] - [ 0.0108184200000000, -0.0082342800000000, 0.0019611200000000 ] - [ 0.0089212100000000, -0.0076947800000000, 0.0038252600000000 ] - [ 0.0085182900000000, -0.0076655200000000, 0.0042315500000000 ] - [ 0.0088055600000000, -0.0075676200000000, 0.0040563000000000 ] - [ 0.0104529500000000, 0.0110071200000000, -0.0014697300000000 ] - [ 0.0080623000000000, 0.0099544000000000, -0.0006800600000000 ] - [ 0.0080343800000000, 0.0094169100000000, -0.0007868900000000 ] - [ 0.0080113500000000, 0.0080510000000000, -0.0009168200000000 ] - [ -0.0035904000000000, -0.0039772600000000, -0.0115623400000000 ] - [ -0.0035098700000000, -0.0033194300000000, -0.0104849900000000 ] - [ -0.0032604100000000, -0.0044324700000000, -0.0113722500000000 ] - [ -0.0034148000000000, -0.0040097200000000, -0.0115611100000000 ]- atom: 21 displacement: [ -0.0099993423245121, 0.0000000000000000, -0.0001146868659489 ] forces: - [ 0.0003072500000000, -0.0024379400000000, -0.0018076200000000 ] - [ -0.0009295200000000, -0.0004183200000000, 0.0005370000000000 ] - [ -0.0001558000000000, -0.0018833200000000, -0.0001355400000000 ] - [ -0.0008274000000000, -0.0005511400000000, 0.0005441100000000 ] - [ -0.0015487900000000, 0.0004666200000000, -0.0033011500000000 ] - [ -0.0016399100000000, -0.0009754400000000, 0.0018194500000000 ] - [ 0.0006127600000000, -0.0006152900000000, -0.0005915200000000 ] - [ 0.0008062900000000, -0.0005267600000000, -0.0004911500000000 ] - [ 0.0198179200000000, -0.0038933300000000, -0.0006549300000000 ] - [ -0.0055221100000000, -0.0107752100000000, -0.0077289300000000 ] - [ -0.0051892900000000, -0.0090034100000000, -0.0061919500000000 ] - [ -0.0051038200000000, -0.0111092700000000, -0.0078396900000000 ] - [ 0.0039657700000000, -0.0103023800000000, 0.0080126900000000 ] - [ 0.0064055300000000, -0.0100666700000000, 0.0092584600000000 ] - [ 0.0046750000000000, -0.0105492100000000, 0.0085182900000000 ] - [ 0.0048264300000000, -0.0171125600000000, 0.0050559200000000 ] - [ -0.0149571100000000, -0.0092615000000000, 0.0079241400000000 ] - [ -0.0161428000000000, -0.0088662100000000, 0.0075848000000000 ] - [ -0.0326721300000000, 0.0189750500000000, 0.0282512700000000 ] - [ -0.0168341000000000, -0.0082730400000000, 0.0074008200000000 ] - [ 0.2125554300000000, 0.0344502800000000, -0.0131172000000000 ] - [ 0.0022758900000000, 0.0018286000000000, 0.0010007000000000 ] - [ 0.0030994600000000, 0.0017816600000000, 0.0011481900000000 ] - [ 0.0028129500000000, 0.0020070400000000, 0.0014164600000000 ] - [ -0.0028247300000000, 0.0018280400000000, -0.0026889700000000 ] - [ -0.0033609900000000, 0.0025239800000000, -0.0001509700000000 ] - [ -0.0028348100000000, 0.0013007300000000, -0.0019662500000000 ] - [ -0.0033554700000000, 0.0021324300000000, -0.0013371100000000 ] - [ 0.0169754800000000, -0.0084364700000000, -0.0072797000000000 ] - [ 0.0154241500000000, -0.0090132200000000, -0.0085211300000000 ] - [ 0.0157794700000000, -0.0088845800000000, -0.0075790700000000 ] - [ 0.0161417100000000, -0.0093612300000000, -0.0081056600000000 ] - [ -0.0080198200000000, 0.0088198900000000, 0.0008917400000000 ] - [ -0.0082600200000000, 0.0097722000000000, 0.0008829900000000 ] - [ -0.0102536700000000, 0.0093668200000000, 0.0002405600000000 ] - [ -0.0078577500000000, 0.0094199300000000, 0.0009121400000000 ] - [ 0.0020254600000000, 0.0085512500000000, 0.0052678100000000 ] - [ -0.0864125700000000, 0.0290027200000000, -0.0315269800000000 ] - [ 0.0018479000000000, 0.0084888300000000, 0.0051546800000000 ] - [ 0.0016061500000000, 0.0082637100000000, 0.0050627000000000 ] - [ 0.0020536400000000, -0.0000763700000000, -0.0036563700000000 ] - [ 0.0023115900000000, -0.0001023500000000, -0.0038897000000000 ] - [ -0.0277541200000000, -0.0127006500000000, 0.0294391200000000 ] - [ 0.0025702300000000, -0.0001898900000000, -0.0039095500000000 ] - [ -0.0021923200000000, 0.0001069400000000, 0.0042926700000000 ] - [ -0.0024372500000000, -0.0002127700000000, 0.0037139500000000 ] - [ -0.0021677100000000, -0.0000758400000000, 0.0039313100000000 ] - [ -0.0021009600000000, -0.0000470200000000, 0.0037954300000000 ] - [ -0.0748064500000000, -0.0655002600000000, 0.0093808500000000 ] - [ 0.0040334700000000, -0.0036615000000000, 0.0115752700000000 ] - [ 0.0035021500000000, -0.0037267000000000, 0.0113240700000000 ] - [ 0.0036484300000000, -0.0038915400000000, 0.0112886000000000 ] - [ -0.0019421100000000, 0.0085199900000000, -0.0059330300000000 ] - [ -0.0016408200000000, 0.0082185400000000, -0.0050258900000000 ] - [ -0.0019656700000000, 0.0092040400000000, -0.0047862600000000 ] - [ -0.0020875700000000, 0.0087279000000000, -0.0053056300000000 ] - [ 0.0100565300000000, 0.0127113200000000, -0.0063591900000000 ] - [ 0.0117980600000000, 0.0115004600000000, -0.0048513000000000 ] - [ 0.0088558800000000, 0.0019067500000000, -0.0092228700000000 ] - [ 0.0118518400000000, 0.0116206100000000, -0.0049856200000000 ] - [ -0.0086189400000000, -0.0064350500000000, -0.0047660500000000 ] - [ -0.0086757200000000, -0.0075539000000000, -0.0041115700000000 ] - [ -0.0133479700000000, -0.0049545900000000, -0.0036670500000000 ] - [ -0.0080882100000000, -0.0076615700000000, -0.0036874400000000 ] - [ -0.0115285600000000, 0.0114370600000000, 0.0050279500000000 ] - [ -0.0144443100000000, 0.0095340100000000, 0.0053227400000000 ] - [ -0.0115958000000000, 0.0117603300000000, 0.0049666100000000 ] - [ -0.0122300300000000, 0.0117186400000000, 0.0047753100000000 ] - [ 0.0067600400000000, -0.0068271600000000, 0.0060221000000000 ] - [ 0.0086159400000000, -0.0073670200000000, 0.0041687500000000 ] - [ 0.0090179700000000, -0.0073977700000000, 0.0037601400000000 ] - [ 0.0087367900000000, -0.0074943300000000, 0.0039350900000000 ] - [ 0.0059111600000000, 0.0082112200000000, -0.0003111400000000 ] - [ 0.0082720000000000, 0.0092322400000000, -0.0010845900000000 ] - [ 0.0082965400000000, 0.0097733300000000, -0.0009896400000000 ] - [ 0.0083297800000000, 0.0111532500000000, -0.0008523500000000 ] - [ -0.0034193800000000, -0.0039844900000000, -0.0109837200000000 ] - [ -0.0035040100000000, -0.0046451200000000, -0.0120589900000000 ] - [ -0.0037418100000000, -0.0035377800000000, -0.0111732100000000 ] - [ -0.0035906900000000, -0.0039562600000000, -0.0109782000000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007722100000000, 0.0020729500000000, 0.0021608300000000 ] - [ -0.0006697600000000, -0.0003879100000000, 0.0004040500000000 ] - [ -0.0008975900000000, 0.0015308000000000, -0.0004200100000000 ] - [ -0.0008294000000000, -0.0005068400000000, 0.0005546200000000 ] - [ 0.0006306700000000, -0.0031795700000000, 0.0011357400000000 ] - [ 0.0028026500000000, -0.0020472200000000, -0.0000374900000000 ] - [ 0.0007266900000000, -0.0001341700000000, -0.0004422500000000 ] - [ 0.0007846800000000, -0.0002111800000000, -0.0004823700000000 ] - [ -0.0097591000000000, -0.0115898500000000, -0.0313839300000000 ] - [ -0.0044308000000000, -0.0105136900000000, -0.0084472800000000 ] - [ -0.0048236200000000, -0.0084343400000000, -0.0072250800000000 ] - [ -0.0050168800000000, -0.0099929100000000, -0.0081855100000000 ] - [ 0.0049618100000000, -0.0091435700000000, 0.0080738500000000 ] - [ 0.0038497300000000, -0.0103875200000000, 0.0076274900000000 ] - [ 0.0025405900000000, -0.0112673500000000, 0.0087542100000000 ] - [ 0.0068463600000000, -0.0162706100000000, 0.0074885600000000 ] - [ -0.0158325100000000, -0.0078365600000000, 0.0073242000000000 ] - [ -0.0157327500000000, -0.0084559800000000, 0.0075739100000000 ] - [ -0.0441109300000000, 0.0472224500000000, 0.0469097800000000 ] - [ -0.0162219900000000, -0.0101572400000000, 0.0078103500000000 ] - [ -0.0262459700000000, -0.2072716000000000, 0.0558093300000000 ] - [ 0.0032517100000000, 0.0011964400000000, 0.0024290500000000 ] - [ 0.0033126900000000, 0.0026401000000000, 0.0011929500000000 ] - [ 0.0030858900000000, 0.0023122200000000, 0.0012670700000000 ] - [ -0.0038148100000000, 0.0026264100000000, 0.0005633100000000 ] - [ -0.0029744300000000, 0.0023819800000000, -0.0000706100000000 ] - [ -0.0032628800000000, 0.0026299500000000, -0.0015177700000000 ] - [ -0.0025590600000000, 0.0023833800000000, -0.0022286200000000 ] - [ 0.0159727500000000, -0.0090719800000000, -0.0081819100000000 ] - [ 0.0145271400000000, -0.0070170500000000, -0.0059552900000000 ] - [ 0.0156713600000000, -0.0080431600000000, -0.0073251400000000 ] - [ 0.0159100100000000, -0.0085905300000000, -0.0080239400000000 ] - [ -0.0079101700000000, 0.0083849100000000, 0.0011502600000000 ] - [ -0.0079383000000000, 0.0091698400000000, 0.0009035100000000 ] - [ -0.0057714600000000, 0.0099442100000000, -0.0045165400000000 ] - [ -0.0085637300000000, 0.0103367000000000, 0.0008540100000000 ] - [ 0.0013686800000000, 0.0084290100000000, 0.0051140800000000 ] - [ -0.0186540700000000, 0.0323869600000000, -0.0084020600000000 ] - [ 0.0016165500000000, 0.0081941200000000, 0.0052010900000000 ] - [ 0.0016515700000000, 0.0078872000000000, 0.0053227200000000 ] - [ 0.0022099900000000, -0.0005216900000000, -0.0036713600000000 ] - [ 0.0022419900000000, -0.0003675000000000, -0.0037147600000000 ] - [ 0.0153709200000000, 0.0433913500000000, -0.0633238900000000 ] - [ 0.0021956500000000, 0.0001617900000000, -0.0040274500000000 ] - [ -0.0021475200000000, -0.0009008400000000, 0.0029229500000000 ] - [ -0.0022217400000000, 0.0001048300000000, 0.0029234200000000 ] - [ -0.0020441300000000, -0.0004339900000000, 0.0039411100000000 ] - [ -0.0026974800000000, -0.0004471600000000, 0.0043227600000000 ] - [ 0.0662485200000000, 0.0772546900000000, 0.0121550500000000 ] - [ 0.0035413000000000, -0.0036352200000000, 0.0111213100000000 ] - [ 0.0033069500000000, -0.0044781200000000, 0.0112525200000000 ] - [ 0.0034741400000000, -0.0042828200000000, 0.0113324200000000 ] - [ -0.0013239200000000, 0.0082351900000000, -0.0053208900000000 ] - [ -0.0015179200000000, 0.0082583400000000, -0.0055448600000000 ] - [ -0.0024066500000000, 0.0090306500000000, -0.0050987800000000 ] - [ -0.0010714700000000, 0.0078238800000000, -0.0053735900000000 ] - [ 0.0115539200000000, 0.0119988500000000, -0.0043009400000000 ] - [ 0.0115069200000000, 0.0113785500000000, -0.0051585200000000 ] - [ 0.0116655100000000, 0.0138033300000000, -0.0052222200000000 ] - [ 0.0121601300000000, 0.0120298300000000, -0.0048335800000000 ] - [ -0.0085815900000000, -0.0076710900000000, -0.0037538100000000 ] - [ -0.0087210000000000, -0.0076167700000000, -0.0039975400000000 ] - [ -0.0062834200000000, -0.0084490400000000, -0.0057480200000000 ] - [ -0.0087185700000000, -0.0066525800000000, -0.0043625000000000 ] - [ -0.0117599100000000, 0.0121903900000000, 0.0050822200000000 ] - [ -0.0085147300000000, 0.0132632500000000, 0.0090788600000000 ] - [ -0.0113384200000000, 0.0108236400000000, 0.0051437100000000 ] - [ -0.0118161000000000, 0.0112311400000000, 0.0050223500000000 ] - [ 0.0080779900000000, -0.0073894200000000, 0.0038272100000000 ] - [ 0.0093121200000000, -0.0076901900000000, 0.0036788800000000 ] - [ 0.0086632900000000, -0.0078950500000000, 0.0039239200000000 ] - [ 0.0086713200000000, -0.0077408900000000, 0.0041548400000000 ] - [ 0.0081278500000000, 0.0095431600000000, -0.0008582600000000 ] - [ 0.0068677000000000, 0.0109802300000000, -0.0024318700000000 ] - [ 0.0084038600000000, 0.0096947400000000, -0.0007222400000000 ] - [ 0.0083346100000000, 0.0105664200000000, -0.0006253400000000 ] - [ -0.0034309700000000, -0.0041801100000000, -0.0114957700000000 ] - [ -0.0031966000000000, -0.0041543500000000, -0.0114684200000000 ] - [ -0.0031181600000000, -0.0044517900000000, -0.0108776900000000 ] - [ -0.0037435300000000, -0.0040244300000000, -0.0107303900000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006918700000000, -0.0030581600000000, -0.0012233500000000 ] - [ -0.0007912300000000, -0.0005688300000000, 0.0005513500000000 ] - [ -0.0005706800000000, -0.0024751000000000, 0.0013682700000000 ] - [ -0.0006312800000000, -0.0004497300000000, 0.0004001700000000 ] - [ 0.0008289100000000, 0.0022342600000000, -0.0021020800000000 ] - [ -0.0013418200000000, 0.0010932200000000, -0.0009155600000000 ] - [ 0.0007353200000000, -0.0008248500000000, -0.0005136900000000 ] - [ 0.0006792100000000, -0.0007468700000000, -0.0004726800000000 ] - [ 0.0002286700000000, -0.0098619000000000, 0.0157953400000000 ] - [ -0.0051605900000000, -0.0109337900000000, -0.0072705100000000 ] - [ -0.0047510600000000, -0.0130418000000000, -0.0085053900000000 ] - [ -0.0045736200000000, -0.0114578100000000, -0.0075332000000000 ] - [ 0.0046279200000000, -0.0123017300000000, 0.0076465500000000 ] - [ 0.0057411800000000, -0.0110619800000000, 0.0080900800000000 ] - [ 0.0070485100000000, -0.0101740700000000, 0.0069586700000000 ] - [ 0.0027421000000000, -0.0051963300000000, 0.0082274500000000 ] - [ -0.0159896800000000, -0.0096874000000000, 0.0080295000000000 ] - [ -0.0160789500000000, -0.0090574200000000, 0.0077735500000000 ] - [ 0.0113464800000000, -0.0634953200000000, -0.0302489400000000 ] - [ -0.0155899000000000, -0.0073555200000000, 0.0075396400000000 ] - [ 0.0361235500000000, 0.2123358900000000, -0.0541330000000000 ] - [ 0.0028057000000000, 0.0029308400000000, 0.0003100600000000 ] - [ 0.0027503000000000, 0.0014856300000000, 0.0015510700000000 ] - [ 0.0029744200000000, 0.0018126900000000, 0.0014744100000000 ] - [ -0.0022438000000000, 0.0014971700000000, -0.0033103000000000 ] - [ -0.0030893000000000, 0.0017336200000000, -0.0027003500000000 ] - [ -0.0028008100000000, 0.0015008000000000, -0.0012266400000000 ] - [ -0.0034980500000000, 0.0017351600000000, -0.0005197400000000 ] - [ 0.0158248800000000, -0.0084517200000000, -0.0071743700000000 ] - [ 0.0172826100000000, -0.0104894800000000, -0.0093941300000000 ] - [ 0.0161440200000000, -0.0094699200000000, -0.0080166100000000 ] - [ 0.0159045500000000, -0.0089249100000000, -0.0073268700000000 ] - [ -0.0084301900000000, 0.0108346800000000, 0.0005942200000000 ] - [ -0.0084006200000000, 0.0100341200000000, 0.0008453900000000 ] - [ -0.0105779300000000, 0.0092420500000000, 0.0062949400000000 ] - [ -0.0077750900000000, 0.0088663600000000, 0.0008952700000000 ] - [ 0.0020179400000000, 0.0083853600000000, 0.0053108800000000 ] - [ 0.0219904200000000, -0.0153923300000000, 0.0189455500000000 ] - [ 0.0017560900000000, 0.0086226900000000, 0.0052248000000000 ] - [ 0.0017219800000000, 0.0089352600000000, 0.0051038500000000 ] - [ 0.0022543700000000, 0.0001558100000000, -0.0039662400000000 ] - [ 0.0022220600000000, 0.0000006800000000, -0.0039219600000000 ] - [ -0.0106899100000000, -0.0438771800000000, 0.0546740200000000 ] - [ 0.0022692400000000, -0.0005299100000000, -0.0036094400000000 ] - [ -0.0023102100000000, 0.0005393000000000, 0.0047229400000000 ] - [ -0.0022495800000000, -0.0004634700000000, 0.0047372000000000 ] - [ -0.0024196100000000, 0.0000650500000000, 0.0036969200000000 ] - [ -0.0017725500000000, 0.0000759300000000, 0.0033196000000000 ] - [ -0.0622868200000000, -0.0876630200000000, 0.0108674600000000 ] - [ 0.0034637800000000, -0.0043375700000000, 0.0114253900000000 ] - [ 0.0036985900000000, -0.0034962000000000, 0.0112921200000000 ] - [ 0.0035321200000000, -0.0036889200000000, 0.0112136100000000 ] - [ -0.0020486300000000, 0.0085804000000000, -0.0050993800000000 ] - [ -0.0018568500000000, 0.0085578800000000, -0.0048801300000000 ] - [ -0.0009750300000000, 0.0077828800000000, -0.0053280900000000 ] - [ -0.0023052000000000, 0.0089926200000000, -0.0050532700000000 ] - [ 0.0117318400000000, 0.0111873900000000, -0.0058023900000000 ] - [ 0.0117776300000000, 0.0117935600000000, -0.0049370600000000 ] - [ 0.0116984800000000, 0.0095508700000000, -0.0048056900000000 ] - [ 0.0111234600000000, 0.0111413500000000, -0.0052621800000000 ] - [ -0.0089604600000000, -0.0073853000000000, -0.0042556100000000 ] - [ -0.0088227500000000, -0.0074427700000000, -0.0040063100000000 ] - [ -0.0113633200000000, -0.0065606200000000, -0.0022692500000000 ] - [ -0.0088281100000000, -0.0084092000000000, -0.0036440600000000 ] - [ -0.0115247300000000, 0.0109829100000000, 0.0050146100000000 ] - [ -0.0147827600000000, 0.0099110300000000, 0.0010395400000000 ] - [ -0.0119461500000000, 0.0123481300000000, 0.0049522800000000 ] - [ -0.0114686200000000, 0.0119409600000000, 0.0050742200000000 ] - [ 0.0094824200000000, -0.0076485400000000, 0.0041939200000000 ] - [ 0.0082294800000000, -0.0073697600000000, 0.0043254500000000 ] - [ 0.0088788400000000, -0.0071644800000000, 0.0040788100000000 ] - [ 0.0088712300000000, -0.0073171200000000, 0.0038507800000000 ] - [ 0.0082086700000000, 0.0096619700000000, -0.0008958700000000 ] - [ 0.0094685200000000, 0.0082222400000000, 0.0006769300000000 ] - [ 0.0079255800000000, 0.0095016400000000, -0.0010374300000000 ] - [ 0.0080113700000000, 0.0086427000000000, -0.0011208200000000 ] - [ -0.0035760300000000, -0.0037920800000000, -0.0110486900000000 ] - [ -0.0038104200000000, -0.0038164700000000, -0.0110714500000000 ] - [ -0.0038763800000000, -0.0035299000000000, -0.0116686100000000 ] - [ -0.0032619300000000, -0.0039455800000000, -0.0118154700000000 ]- atom: 21 displacement: [ -0.0004786055645323, 0.0000000000000000, 0.0099885402694087 ] forces: - [ 0.0002159300000000, -0.0002697700000000, -0.0003250500000000 ] - [ -0.0008943000000000, -0.0005367100000000, 0.0004343900000000 ] - [ 0.0015500900000000, -0.0054232100000000, -0.0000272400000000 ] - [ -0.0009486300000000, -0.0004651800000000, 0.0003503600000000 ] - [ 0.0036826300000000, 0.0005769500000000, -0.0010919500000000 ] - [ -0.0047761100000000, 0.0015547200000000, -0.0013690500000000 ] - [ 0.0006906900000000, -0.0005101300000000, -0.0005333000000000 ] - [ 0.0006544700000000, -0.0007990000000000, -0.0005194500000000 ] - [ -0.0123272400000000, -0.0223252100000000, 0.0124832300000000 ] - [ -0.0043898700000000, -0.0106412100000000, -0.0070434500000000 ] - [ -0.0049075400000000, -0.0096301600000000, -0.0064625300000000 ] - [ -0.0047696300000000, -0.0106426300000000, -0.0075696800000000 ] - [ 0.0046501800000000, -0.0103782300000000, 0.0080456800000000 ] - [ 0.0050625100000000, -0.0113965100000000, 0.0085795800000000 ] - [ 0.0043494200000000, -0.0106581900000000, 0.0107358000000000 ] - [ 0.0064413400000000, -0.0066798100000000, 0.0142768100000000 ] - [ -0.0163550600000000, -0.0088881400000000, 0.0075344900000000 ] - [ -0.0159312500000000, -0.0088766700000000, 0.0077690500000000 ] - [ -0.0370822600000000, 0.0315370700000000, 0.0423395300000000 ] - [ -0.0164673700000000, -0.0084437800000000, 0.0075358400000000 ] - [ 0.0275884800000000, 0.0561802600000000, -0.2752611800000000 ] - [ 0.0033522000000000, 0.0031112500000000, 0.0013095600000000 ] - [ 0.0032498600000000, 0.0018696700000000, 0.0008833500000000 ] - [ 0.0029614200000000, 0.0019549000000000, 0.0014196300000000 ] - [ -0.0023965400000000, 0.0021946900000000, -0.0026989600000000 ] - [ -0.0030937000000000, 0.0029313800000000, 0.0012515500000000 ] - [ -0.0016803500000000, 0.0000950300000000, -0.0026660400000000 ] - [ -0.0042862500000000, 0.0007487900000000, 0.0012040300000000 ] - [ 0.0170899600000000, -0.0096157300000000, -0.0076779500000000 ] - [ 0.0146510200000000, -0.0071228300000000, -0.0070516200000000 ] - [ 0.0155257700000000, -0.0087318800000000, -0.0074623700000000 ] - [ 0.0156223900000000, -0.0092033500000000, -0.0068458200000000 ] - [ -0.0080720700000000, 0.0093060000000000, 0.0009179400000000 ] - [ -0.0081711000000000, 0.0095866900000000, 0.0008353600000000 ] - [ -0.0092780900000000, 0.0095219900000000, 0.0069691600000000 ] - [ -0.0082493200000000, 0.0094460200000000, 0.0009180200000000 ] - [ 0.0014690700000000, 0.0081544200000000, 0.0048601100000000 ] - [ 0.0433365000000000, -0.0054904900000000, 0.0431016800000000 ] - [ 0.0017711700000000, 0.0084298900000000, 0.0051526600000000 ] - [ 0.0016618500000000, 0.0082780800000000, 0.0052228400000000 ] - [ 0.0020734700000000, -0.0001386700000000, -0.0036017900000000 ] - [ 0.0022503600000000, -0.0001462800000000, -0.0038734500000000 ] - [ -0.0330427000000000, -0.0555992000000000, 0.1539971100000000 ] - [ 0.0022795000000000, -0.0004048500000000, -0.0036268600000000 ] - [ -0.0021143000000000, 0.0002298900000000, 0.0049422800000000 ] - [ -0.0018955100000000, -0.0016725200000000, 0.0016359900000000 ] - [ -0.0023733800000000, 0.0001418500000000, 0.0043542600000000 ] - [ -0.0007080600000000, 0.0012261200000000, 0.0028828800000000 ] - [ -0.0046410900000000, -0.0105978600000000, 0.0317852200000000 ] - [ 0.0028288000000000, -0.0045730000000000, 0.0113910000000000 ] - [ 0.0034691700000000, -0.0036442500000000, 0.0113928600000000 ] - [ 0.0035271500000000, -0.0039100400000000, 0.0112862500000000 ] - [ -0.0019385600000000, 0.0085165300000000, -0.0057208100000000 ] - [ -0.0018973900000000, 0.0082703600000000, -0.0050531400000000 ] - [ -0.0006535900000000, 0.0079348900000000, -0.0066439000000000 ] - [ -0.0023655300000000, 0.0086276800000000, -0.0058192000000000 ] - [ 0.0117799900000000, 0.0117746200000000, -0.0050922500000000 ] - [ 0.0116891900000000, 0.0115850500000000, -0.0049683700000000 ] - [ 0.0105435000000000, 0.0076175500000000, -0.0071409300000000 ] - [ 0.0119796000000000, 0.0117013100000000, -0.0053475100000000 ] - [ -0.0084844600000000, -0.0072556600000000, -0.0042444200000000 ] - [ -0.0088175800000000, -0.0074789100000000, -0.0041864100000000 ] - [ -0.0031788600000000, -0.0126828600000000, -0.0047316800000000 ] - [ -0.0085701800000000, -0.0080889300000000, -0.0038112700000000 ] - [ -0.0121769000000000, 0.0115587100000000, 0.0047189800000000 ] - [ -0.0116356700000000, 0.0112373900000000, 0.0060080200000000 ] - [ -0.0116662800000000, 0.0116999100000000, 0.0048733500000000 ] - [ -0.0119513200000000, 0.0119641500000000, 0.0046462700000000 ] - [ 0.0094428900000000, -0.0065381600000000, 0.0037943300000000 ] - [ 0.0089069800000000, -0.0078808000000000, 0.0035387500000000 ] - [ 0.0088837900000000, -0.0074430000000000, 0.0035715200000000 ] - [ 0.0088933600000000, -0.0073962000000000, 0.0035745200000000 ] - [ 0.0081395600000000, 0.0091779100000000, -0.0011716900000000 ] - [ 0.0082965200000000, 0.0095080200000000, -0.0022674100000000 ] - [ 0.0084525400000000, 0.0100159100000000, -0.0006098800000000 ] - [ 0.0078215500000000, 0.0086468600000000, -0.0018338300000000 ] - [ -0.0035739300000000, -0.0040919200000000, -0.0110651000000000 ] - [ -0.0033606100000000, -0.0043151900000000, -0.0121511000000000 ] - [ -0.0044549900000000, -0.0028751700000000, -0.0115979100000000 ] - [ -0.0032573600000000, -0.0034501900000000, -0.0133597100000000 ]- atom: 21 displacement: [ 0.0004786055645323, 0.0000000000000000, -0.0099885402694087 ] forces: - [ -0.0016761300000000, -0.0006951900000000, 0.0012856600000000 ] - [ -0.0005615300000000, -0.0004228000000000, 0.0005200800000000 ] - [ -0.0030186400000000, 0.0045012300000000, 0.0009770500000000 ] - [ -0.0005067500000000, -0.0004927700000000, 0.0006041700000000 ] - [ -0.0022479600000000, -0.0015412500000000, 0.0001440000000000 ] - [ 0.0062864600000000, -0.0025272800000000, 0.0004081700000000 ] - [ 0.0007670200000000, -0.0004505700000000, -0.0004220000000000 ] - [ 0.0008024400000000, -0.0001607900000000, -0.0004357900000000 ] - [ 0.0026925500000000, 0.0006968000000000, -0.0280244900000000 ] - [ -0.0051993900000000, -0.0108125800000000, -0.0086725100000000 ] - [ -0.0046760100000000, -0.0118466000000000, -0.0092630900000000 ] - [ -0.0048220500000000, -0.0108089900000000, -0.0081471700000000 ] - [ 0.0049423000000000, -0.0110774600000000, 0.0076698500000000 ] - [ 0.0045251400000000, -0.0100550600000000, 0.0071304400000000 ] - [ 0.0052498700000000, -0.0107933300000000, 0.0049667800000000 ] - [ 0.0031452000000000, -0.0147746400000000, 0.0014371400000000 ] - [ -0.0154682200000000, -0.0086235600000000, 0.0078209800000000 ] - [ -0.0158863200000000, -0.0086320500000000, 0.0075818800000000 ] - [ 0.0048099600000000, -0.0481145800000000, -0.0266227100000000 ] - [ -0.0153416900000000, -0.0090708400000000, 0.0078229700000000 ] - [ -0.0247065200000000, -0.0566896600000000, 0.2842946100000000 ] - [ 0.0027130400000000, 0.0010166300000000, 0.0014304800000000 ] - [ 0.0028089100000000, 0.0022549900000000, 0.0018587000000000 ] - [ 0.0030994700000000, 0.0021679800000000, 0.0013189300000000 ] - [ -0.0036644400000000, 0.0019265000000000, -0.0000368100000000 ] - [ -0.0029632200000000, 0.0011798500000000, -0.0040199400000000 ] - [ -0.0043891000000000, 0.0040399900000000, -0.0000729700000000 ] - [ -0.0017780100000000, 0.0033700700000000, -0.0039531800000000 ] - [ 0.0147043400000000, -0.0078984100000000, -0.0076827200000000 ] - [ 0.0171817300000000, -0.0103988600000000, -0.0083047800000000 ] - [ 0.0162964400000000, -0.0087741900000000, -0.0078846100000000 ] - [ 0.0161950200000000, -0.0083042500000000, -0.0085060600000000 ] - [ -0.0082668500000000, 0.0099143300000000, 0.0008193000000000 ] - [ -0.0081655000000000, 0.0096199400000000, 0.0009052300000000 ] - [ -0.0071470900000000, 0.0097313700000000, -0.0050392000000000 ] - [ -0.0080874500000000, 0.0097627600000000, 0.0008217800000000 ] - [ 0.0019041900000000, 0.0086629900000000, 0.0055701600000000 ] - [ -0.0385433900000000, 0.0218485100000000, -0.0320207400000000 ] - [ 0.0016040500000000, 0.0083892800000000, 0.0052792600000000 ] - [ 0.0017156500000000, 0.0085437200000000, 0.0052096600000000 ] - [ 0.0023926200000000, -0.0002290200000000, -0.0040401800000000 ] - [ 0.0022135000000000, -0.0002218200000000, -0.0037668100000000 ] - [ 0.0395584500000000, 0.0591113100000000, -0.1691401000000000 ] - [ 0.0021835900000000, 0.0000371300000000, -0.0040139400000000 ] - [ -0.0023461800000000, -0.0005960800000000, 0.0026992900000000 ] - [ -0.0025825600000000, 0.0013279300000000, 0.0060269400000000 ] - [ -0.0020904600000000, -0.0005121700000000, 0.0032927000000000 ] - [ -0.0037615000000000, -0.0016015400000000, 0.0047639800000000 ] - [ 0.0119528400000000, 0.0029700300000000, -0.0094521500000000 ] - [ 0.0041648900000000, -0.0034030100000000, 0.0111638000000000 ] - [ 0.0035365000000000, -0.0043317900000000, 0.0111611900000000 ] - [ 0.0034780300000000, -0.0040643800000000, 0.0112694100000000 ] - [ -0.0014358900000000, 0.0083048000000000, -0.0047053600000000 ] - [ -0.0014788400000000, 0.0085499400000000, -0.0053799000000000 ] - [ -0.0027257600000000, 0.0088816100000000, -0.0037912400000000 ] - [ -0.0010134000000000, 0.0081931200000000, -0.0046072400000000 ] - [ 0.0115089800000000, 0.0113972300000000, -0.0049959000000000 ] - [ 0.0115921500000000, 0.0115872900000000, -0.0051222600000000 ] - [ 0.0127590000000000, 0.0156009000000000, -0.0029377600000000 ] - [ 0.0112999300000000, 0.0114688500000000, -0.0047450100000000 ] - [ -0.0090620600000000, -0.0078041100000000, -0.0037458700000000 ] - [ -0.0087290600000000, -0.0075782900000000, -0.0038033700000000 ] - [ -0.0144121300000000, -0.0023679200000000, -0.0032620600000000 ] - [ -0.0089911900000000, -0.0069711000000000, -0.0041885200000000 ] - [ -0.0111047200000000, 0.0116140500000000, 0.0053730100000000 ] - [ -0.0116561300000000, 0.0119619900000000, 0.0041090000000000 ] - [ -0.0116168500000000, 0.0114710600000000, 0.0052182700000000 ] - [ -0.0113278200000000, 0.0112033100000000, 0.0054456500000000 ] - [ 0.0081293800000000, -0.0085016500000000, 0.0042255400000000 ] - [ 0.0086358700000000, -0.0071741500000000, 0.0044539700000000 ] - [ 0.0086582400000000, -0.0076151900000000, 0.0044215300000000 ] - [ 0.0086516000000000, -0.0076616400000000, 0.0044172400000000 ] - [ 0.0082040600000000, 0.0100323600000000, -0.0005768200000000 ] - [ 0.0080393900000000, 0.0096941400000000, 0.0005338700000000 ] - [ 0.0078792100000000, 0.0091839400000000, -0.0011363200000000 ] - [ 0.0085216200000000, 0.0105653800000000, 0.0000930100000000 ] - [ -0.0034326100000000, -0.0038812600000000, -0.0114917200000000 ] - [ -0.0036461000000000, -0.0036543000000000, -0.0103960700000000 ] - [ -0.0025252900000000, -0.0051176700000000, -0.0109503500000000 ] - [ -0.0037488000000000, -0.0045305300000000, -0.0091879500000000 ]- atom: 33 displacement: [ 0.0099993423245121, 0.0000000000000000, 0.0001146868659489 ] forces: - [ 0.0002055300000000, -0.0003213300000000, 0.0004626500000000 ] - [ -0.0012152800000000, -0.0004715300000000, 0.0005119400000000 ] - [ -0.0005504400000000, -0.0004925200000000, 0.0004784700000000 ] - [ -0.0008665100000000, -0.0004787200000000, 0.0003693300000000 ] - [ 0.0008564400000000, -0.0002639300000000, -0.0003686500000000 ] - [ 0.0006249200000000, -0.0004122300000000, -0.0005470000000000 ] - [ 0.0008006400000000, -0.0009435000000000, -0.0006991800000000 ] - [ 0.0003297900000000, -0.0006381600000000, -0.0004282400000000 ] - [ -0.0039295200000000, -0.0107922200000000, -0.0083483300000000 ] - [ -0.0053995000000000, -0.0096158500000000, -0.0079799100000000 ] - [ 0.0039920800000000, -0.0231146300000000, -0.0123585300000000 ] - [ -0.0052632600000000, -0.0111938000000000, -0.0073388600000000 ] - [ 0.0046161500000000, -0.0087079800000000, 0.0096425500000000 ] - [ 0.0013185400000000, -0.0117693400000000, 0.0070882500000000 ] - [ 0.0049575500000000, -0.0104746200000000, 0.0076429300000000 ] - [ 0.0039922300000000, -0.0102040400000000, 0.0080473300000000 ] - [ 0.0055057500000000, -0.0047819600000000, -0.0106032600000000 ] - [ -0.0172451200000000, -0.0101248500000000, 0.0077641200000000 ] - [ -0.0146742700000000, -0.0082558200000000, 0.0075656400000000 ] - [ -0.0162022300000000, -0.0085581800000000, 0.0073996300000000 ] - [ 0.0028794100000000, 0.0023233100000000, 0.0014635000000000 ] - [ 0.0031225700000000, 0.0022912000000000, 0.0013742000000000 ] - [ 0.0051428100000000, 0.0043822900000000, 0.0004806800000000 ] - [ 0.0027226900000000, 0.0016663300000000, 0.0012779600000000 ] - [ -0.0007777800000000, 0.0020960900000000, -0.0013024500000000 ] - [ -0.0031308000000000, 0.0033788200000000, -0.0012647300000000 ] - [ -0.0031647200000000, 0.0018209200000000, -0.0010948600000000 ] - [ -0.0031874600000000, 0.0018937400000000, -0.0017403400000000 ] - [ 0.0161043100000000, -0.0079251700000000, -0.0073103300000000 ] - [ 0.0154170200000000, -0.0093153200000000, -0.0074213700000000 ] - [ 0.0165530800000000, -0.0084517200000000, -0.0079368400000000 ] - [ 0.0150823800000000, -0.0088875600000000, -0.0068451300000000 ] - [ -0.0503734300000000, 0.0235191900000000, 0.0231955300000000 ] - [ -0.0080567300000000, 0.0098890500000000, 0.0008092100000000 ] - [ -0.0083174000000000, 0.0095753200000000, 0.0008680800000000 ] - [ -0.0078691400000000, 0.0090800400000000, 0.0009512700000000 ] - [ 0.0018023400000000, 0.0083368500000000, 0.0052192800000000 ] - [ 0.0015660000000000, 0.0082792700000000, 0.0054038700000000 ] - [ 0.0016825200000000, 0.0084312900000000, 0.0049960500000000 ] - [ 0.0034531700000000, 0.0063422600000000, 0.0018721600000000 ] - [ 0.0025656600000000, -0.0002653600000000, -0.0054512600000000 ] - [ 0.0023895100000000, -0.0000199300000000, -0.0038716200000000 ] - [ 0.0021921600000000, -0.0002685800000000, -0.0038839100000000 ] - [ 0.0023172700000000, -0.0003036100000000, -0.0037758800000000 ] - [ -0.0022385100000000, -0.0007444000000000, 0.0039566000000000 ] - [ -0.0020938100000000, -0.0002368800000000, 0.0038367000000000 ] - [ -0.0022106400000000, -0.0001664800000000, 0.0037521900000000 ] - [ -0.0021651500000000, -0.0000931900000000, 0.0038389200000000 ] - [ 0.0030402700000000, -0.0042232400000000, 0.0110966600000000 ] - [ 0.0036084600000000, -0.0042922200000000, 0.0114178900000000 ] - [ 0.0021798800000000, -0.0040464700000000, 0.0123334900000000 ] - [ 0.0038941900000000, -0.0035674600000000, 0.0113166400000000 ] - [ 0.0003380600000000, 0.0100480100000000, -0.0038754400000000 ] - [ -0.0000040000000000, 0.0057470900000000, -0.0076298700000000 ] - [ -0.0010255500000000, 0.0075986700000000, -0.0048322300000000 ] - [ -0.0015652400000000, 0.0085033100000000, -0.0051950100000000 ] - [ 0.0127583700000000, 0.0167163700000000, -0.0095503000000000 ] - [ 0.0139260000000000, 0.0109576000000000, -0.0035489600000000 ] - [ 0.0114636400000000, 0.0097023200000000, -0.0054322300000000 ] - [ 0.0116507600000000, 0.0115558800000000, -0.0049984100000000 ] - [ -0.0088815800000000, -0.0120005800000000, 0.0040681900000000 ] - [ -0.0081332400000000, -0.0072854200000000, -0.0040045300000000 ] - [ -0.0090907400000000, -0.0076212100000000, -0.0039934900000000 ] - [ -0.0084755100000000, -0.0076434500000000, -0.0040045000000000 ] - [ -0.0115366700000000, 0.0111942100000000, 0.0051194200000000 ] - [ -0.0115965300000000, 0.0114839700000000, 0.0050211700000000 ] - [ -0.0121477200000000, 0.0112699000000000, 0.0051162600000000 ] - [ -0.0088923700000000, 0.0093789000000000, 0.0046290700000000 ] - [ 0.0083067800000000, -0.0078409000000000, 0.0040168500000000 ] - [ 0.0092982100000000, -0.0074247700000000, 0.0039266700000000 ] - [ 0.0094501700000000, -0.0075141800000000, 0.0039154300000000 ] - [ 0.0096039300000000, -0.0074437800000000, 0.0040013500000000 ] - [ 0.0075795600000000, 0.0091677700000000, -0.0007584200000000 ] - [ 0.0083973400000000, 0.0098919200000000, -0.0009780000000000 ] - [ 0.0075766800000000, 0.0093727400000000, -0.0006636400000000 ] - [ 0.0083958000000000, 0.0097263300000000, -0.0009091900000000 ] - [ -0.0032024300000000, -0.0042413500000000, -0.0114867000000000 ] - [ -0.0033841700000000, -0.0040624400000000, -0.0112941100000000 ] - [ -0.0036370100000000, -0.0038096000000000, -0.0113647700000000 ] - [ -0.0031561200000000, -0.0043104500000000, -0.0111576200000000 ]- atom: 33 displacement: [ -0.0099993423245121, 0.0000000000000000, -0.0001146868659489 ] forces: - [ -0.0016696800000000, -0.0006332900000000, 0.0004888500000000 ] - [ -0.0002397400000000, -0.0004852200000000, 0.0004434400000000 ] - [ -0.0009125700000000, -0.0004637800000000, 0.0004706500000000 ] - [ -0.0005910700000000, -0.0004793600000000, 0.0005864100000000 ] - [ 0.0006026200000000, -0.0006955700000000, -0.0005874400000000 ] - [ 0.0008360400000000, -0.0005469500000000, -0.0004080000000000 ] - [ 0.0006588200000000, -0.0000172900000000, -0.0002602700000000 ] - [ 0.0011309000000000, -0.0003233500000000, -0.0005214200000000 ] - [ -0.0056701700000000, -0.0106466700000000, -0.0073590700000000 ] - [ -0.0041874800000000, -0.0118447300000000, -0.0077318300000000 ] - [ -0.0136426400000000, 0.0013836900000000, -0.0033736400000000 ] - [ -0.0043270000000000, -0.0102596800000000, -0.0083764700000000 ] - [ 0.0048632700000000, -0.0126983700000000, 0.0060532800000000 ] - [ 0.0082746100000000, -0.0096949200000000, 0.0086211000000000 ] - [ 0.0046333400000000, -0.0109741300000000, 0.0080726100000000 ] - [ 0.0056052400000000, -0.0112487800000000, 0.0076625200000000 ] - [ -0.0376053500000000, -0.0128256500000000, 0.0261716600000000 ] - [ -0.0145550600000000, -0.0073673800000000, 0.0075823200000000 ] - [ -0.0171519900000000, -0.0092556900000000, 0.0077767700000000 ] - [ -0.0156137900000000, -0.0089509700000000, 0.0079479600000000 ] - [ 0.0031778000000000, 0.0017990300000000, 0.0012723100000000 ] - [ 0.0029359200000000, 0.0018301200000000, 0.0013621900000000 ] - [ 0.0009353100000000, -0.0002977900000000, 0.0022650000000000 ] - [ 0.0033339600000000, 0.0024575500000000, 0.0014587600000000 ] - [ -0.0053009800000000, 0.0020172900000000, -0.0014380300000000 ] - [ -0.0029197200000000, 0.0007445900000000, -0.0014699300000000 ] - [ -0.0028955300000000, 0.0023043100000000, -0.0016518500000000 ] - [ -0.0028731900000000, 0.0022247800000000, -0.0009927400000000 ] - [ 0.0157115600000000, -0.0095907200000000, -0.0080374200000000 ] - [ 0.0164062600000000, -0.0081891100000000, -0.0079197700000000 ] - [ 0.0153174500000000, -0.0090628600000000, -0.0073656900000000 ] - [ 0.0167526400000000, -0.0086436200000000, -0.0084927800000000 ] - [ 0.0345999200000000, -0.0040173600000000, -0.0216383700000000 ] - [ -0.0082819700000000, 0.0093129900000000, 0.0009504100000000 ] - [ -0.0080145900000000, 0.0096216300000000, 0.0008937000000000 ] - [ -0.0084690200000000, 0.0101236100000000, 0.0008083200000000 ] - [ 0.0015800500000000, 0.0084838700000000, 0.0052118900000000 ] - [ 0.0018212000000000, 0.0085408400000000, 0.0050280500000000 ] - [ 0.0017041400000000, 0.0083918500000000, 0.0054383500000000 ] - [ -0.0000068600000000, 0.0104394800000000, 0.0084921300000000 ] - [ 0.0018927000000000, -0.0000984700000000, -0.0021715200000000 ] - [ 0.0020767700000000, -0.0003492100000000, -0.0037627000000000 ] - [ 0.0022748400000000, -0.0000998200000000, -0.0037498900000000 ] - [ 0.0021481500000000, -0.0000644600000000, -0.0038586100000000 ] - [ -0.0022266400000000, 0.0003822400000000, 0.0036890100000000 ] - [ -0.0023775800000000, -0.0001317300000000, 0.0038057500000000 ] - [ -0.0022583900000000, -0.0002022000000000, 0.0038859800000000 ] - [ -0.0023015300000000, -0.0002735300000000, 0.0037957900000000 ] - [ 0.0039664000000000, -0.0037435100000000, 0.0114556100000000 ] - [ 0.0033985400000000, -0.0036746200000000, 0.0111345200000000 ] - [ 0.0048212600000000, -0.0039018600000000, 0.0102355000000000 ] - [ 0.0031141200000000, -0.0044022100000000, 0.0112377900000000 ] - [ -0.0037211200000000, 0.0068036200000000, -0.0065469400000000 ] - [ -0.0034071000000000, 0.0111069300000000, -0.0027633200000000 ] - [ -0.0023636900000000, 0.0092270500000000, -0.0055993600000000 ] - [ -0.0018274000000000, 0.0083118800000000, -0.0052398700000000 ] - [ 0.0104830300000000, 0.0064810600000000, -0.0005248300000000 ] - [ 0.0093205400000000, 0.0122286000000000, -0.0065671800000000 ] - [ 0.0118239500000000, 0.0134804900000000, -0.0046532100000000 ] - [ 0.0116353700000000, 0.0116176300000000, -0.0050866100000000 ] - [ -0.0086879800000000, -0.0030254400000000, -0.0121163100000000 ] - [ -0.0094235700000000, -0.0077758700000000, -0.0039833100000000 ] - [ -0.0084494000000000, -0.0074393800000000, -0.0039939500000000 ] - [ -0.0090710700000000, -0.0074159200000000, -0.0039819400000000 ] - [ -0.0117515800000000, 0.0119811600000000, 0.0049641900000000 ] - [ -0.0116939200000000, 0.0116883600000000, 0.0050636400000000 ] - [ -0.0111466800000000, 0.0119227000000000, 0.0049641400000000 ] - [ -0.0143650100000000, 0.0137820900000000, 0.0054762200000000 ] - [ 0.0092406900000000, -0.0072180600000000, 0.0039689200000000 ] - [ 0.0082379400000000, -0.0076368600000000, 0.0040595500000000 ] - [ 0.0080272100000000, -0.0076026400000000, 0.0041028700000000 ] - [ 0.0079290900000000, -0.0076148100000000, 0.0039830200000000 ] - [ 0.0087583000000000, 0.0100373700000000, -0.0010033500000000 ] - [ 0.0079380900000000, 0.0093091200000000, -0.0007830200000000 ] - [ 0.0087575800000000, 0.0098224500000000, -0.0011021700000000 ] - [ 0.0079383500000000, 0.0094778700000000, -0.0008513700000000 ] - [ -0.0038106200000000, -0.0037242500000000, -0.0110625400000000 ] - [ -0.0036276100000000, -0.0039085200000000, -0.0112651800000000 ] - [ -0.0033714500000000, -0.0041621200000000, -0.0111901400000000 ] - [ -0.0038532200000000, -0.0036575200000000, -0.0113991300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009721500000000, -0.0007276200000000, 0.0008945600000000 ] - [ -0.0005428500000000, -0.0005014200000000, 0.0003915100000000 ] - [ -0.0010770200000000, -0.0005635600000000, -0.0000003600000000 ] - [ -0.0005155100000000, -0.0004628700000000, 0.0006518000000000 ] - [ 0.0005795600000000, -0.0007941000000000, -0.0006261400000000 ] - [ 0.0008288100000000, -0.0009427400000000, -0.0004378200000000 ] - [ 0.0006117300000000, 0.0003263700000000, -0.0004151600000000 ] - [ 0.0010903000000000, -0.0000445000000000, -0.0003759300000000 ] - [ -0.0048262400000000, -0.0134682900000000, -0.0080166500000000 ] - [ -0.0046438300000000, -0.0120390600000000, -0.0075318900000000 ] - [ -0.0159508200000000, 0.0144349600000000, -0.0022615700000000 ] - [ -0.0041296200000000, -0.0098064400000000, -0.0082680200000000 ] - [ 0.0085517000000000, -0.0113401000000000, 0.0061109000000000 ] - [ 0.0018580000000000, -0.0078788900000000, 0.0057941700000000 ] - [ 0.0044792700000000, -0.0113776600000000, 0.0082119400000000 ] - [ 0.0071432700000000, -0.0124730600000000, 0.0080040000000000 ] - [ -0.0157232300000000, 0.0203157200000000, -0.0150209300000000 ] - [ -0.0153054800000000, -0.0076869900000000, 0.0073126300000000 ] - [ -0.0201355700000000, -0.0107902300000000, 0.0087006800000000 ] - [ -0.0153561200000000, -0.0091072100000000, 0.0080621300000000 ] - [ 0.0038138500000000, 0.0008348300000000, 0.0010995500000000 ] - [ 0.0028506500000000, 0.0016286100000000, 0.0013412200000000 ] - [ 0.0032545300000000, 0.0024113500000000, 0.0012739800000000 ] - [ 0.0032040100000000, 0.0027958400000000, 0.0012156500000000 ] - [ -0.0044284600000000, 0.0020051400000000, -0.0010113700000000 ] - [ -0.0033766000000000, 0.0034434200000000, -0.0012858900000000 ] - [ -0.0028411600000000, 0.0021551500000000, -0.0017729100000000 ] - [ -0.0014909100000000, 0.0030185400000000, -0.0003356100000000 ] - [ 0.0158192000000000, -0.0095362100000000, -0.0081306400000000 ] - [ 0.0167482300000000, -0.0096425600000000, -0.0072954800000000 ] - [ 0.0167015100000000, -0.0080358500000000, -0.0061286100000000 ] - [ 0.0167649900000000, -0.0090359900000000, -0.0079651800000000 ] - [ 0.0047749100000000, -0.0633136600000000, 0.0280957700000000 ] - [ -0.0078831700000000, 0.0090631900000000, 0.0008854000000000 ] - [ -0.0081913100000000, 0.0108189100000000, 0.0005867700000000 ] - [ -0.0086923300000000, 0.0102286500000000, 0.0008073100000000 ] - [ 0.0016633600000000, 0.0087049200000000, 0.0051340700000000 ] - [ 0.0017091000000000, 0.0091820900000000, 0.0050105800000000 ] - [ 0.0013876500000000, 0.0078427500000000, 0.0053786400000000 ] - [ 0.0002134800000000, 0.0068162800000000, 0.0076130700000000 ] - [ 0.0019553700000000, -0.0008614600000000, -0.0023487300000000 ] - [ 0.0020889500000000, -0.0004858200000000, -0.0037403400000000 ] - [ 0.0021651800000000, 0.0001455800000000, -0.0036958400000000 ] - [ 0.0021743000000000, 0.0000651000000000, -0.0038583800000000 ] - [ -0.0024311400000000, 0.0004080700000000, 0.0034889300000000 ] - [ -0.0019705900000000, -0.0002543000000000, 0.0037003900000000 ] - [ -0.0022430200000000, -0.0001671700000000, 0.0039299300000000 ] - [ -0.0024312200000000, -0.0003487900000000, 0.0037368600000000 ] - [ 0.0039093900000000, -0.0025585100000000, 0.0114891600000000 ] - [ 0.0035261600000000, -0.0035542100000000, 0.0112282300000000 ] - [ 0.0023763800000000, -0.0029872400000000, 0.0143875200000000 ] - [ 0.0031859700000000, -0.0044819000000000, 0.0112133900000000 ] - [ 0.0000050000000000, 0.0085755000000000, -0.0037634500000000 ] - [ -0.0027485600000000, 0.0100659300000000, -0.0037312200000000 ] - [ -0.0040461200000000, 0.0107925700000000, -0.0070425200000000 ] - [ -0.0017322800000000, 0.0082255200000000, -0.0052789900000000 ] - [ 0.0191268000000000, 0.0174750300000000, -0.0123445200000000 ] - [ 0.0102450500000000, 0.0117689600000000, -0.0058936500000000 ] - [ 0.0123260700000000, 0.0181617400000000, -0.0035691200000000 ] - [ 0.0115368200000000, 0.0116797500000000, -0.0051546400000000 ] - [ -0.0110282700000000, -0.0062921300000000, -0.0124559800000000 ] - [ -0.0089986200000000, -0.0078371700000000, -0.0037992900000000 ] - [ -0.0081747100000000, -0.0072469700000000, -0.0039343900000000 ] - [ -0.0092207400000000, -0.0072915500000000, -0.0040249700000000 ] - [ -0.0118054800000000, 0.0121456100000000, 0.0050476800000000 ] - [ -0.0118959700000000, 0.0122804500000000, 0.0048993000000000 ] - [ -0.0115110100000000, 0.0109626800000000, 0.0049396300000000 ] - [ -0.0136145200000000, 0.0119842600000000, 0.0047667300000000 ] - [ 0.0091573600000000, -0.0071128900000000, 0.0038950100000000 ] - [ 0.0089508700000000, -0.0070024000000000, 0.0037830900000000 ] - [ 0.0082628800000000, -0.0072687300000000, 0.0027343200000000 ] - [ 0.0074475600000000, -0.0077773500000000, 0.0040266200000000 ] - [ 0.0083918000000000, 0.0095733700000000, -0.0008692900000000 ] - [ 0.0080492100000000, 0.0093506600000000, -0.0010332300000000 ] - [ 0.0086107300000000, 0.0095743000000000, -0.0011031200000000 ] - [ 0.0078820500000000, 0.0093474900000000, -0.0008411500000000 ] - [ -0.0043670400000000, -0.0035396400000000, -0.0106765500000000 ] - [ -0.0033060000000000, -0.0039673600000000, -0.0109522800000000 ] - [ -0.0034318500000000, -0.0041315700000000, -0.0112480300000000 ] - [ -0.0043824600000000, -0.0038731100000000, -0.0116032600000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004836500000000, -0.0002308300000000, 0.0000604500000000 ] - [ -0.0009184600000000, -0.0004582100000000, 0.0005637500000000 ] - [ -0.0003801900000000, -0.0004005300000000, 0.0009586000000000 ] - [ -0.0009448800000000, -0.0004958400000000, 0.0003021100000000 ] - [ 0.0008807100000000, -0.0001656900000000, -0.0003294900000000 ] - [ 0.0006314000000000, -0.0000179200000000, -0.0005187400000000 ] - [ 0.0008453800000000, -0.0012839100000000, -0.0005364200000000 ] - [ 0.0003685200000000, -0.0009172800000000, -0.0005832800000000 ] - [ -0.0047610400000000, -0.0079876800000000, -0.0077044800000000 ] - [ -0.0049483900000000, -0.0094135000000000, -0.0081846700000000 ] - [ 0.0071215000000000, -0.0373491500000000, -0.0136719500000000 ] - [ -0.0054675900000000, -0.0116509900000000, -0.0074455700000000 ] - [ 0.0010349100000000, -0.0100972400000000, 0.0095873100000000 ] - [ 0.0077454500000000, -0.0135761200000000, 0.0099152400000000 ] - [ 0.0051116100000000, -0.0100738600000000, 0.0075016600000000 ] - [ 0.0024405100000000, -0.0089725600000000, 0.0077090000000000 ] - [ -0.0159551400000000, -0.0376508300000000, 0.0294822000000000 ] - [ -0.0165180900000000, -0.0098232000000000, 0.0080309300000000 ] - [ -0.0116631800000000, -0.0067087500000000, 0.0066417600000000 ] - [ -0.0164671700000000, -0.0084023400000000, 0.0072829300000000 ] - [ 0.0022437600000000, 0.0032845000000000, 0.0016392000000000 ] - [ 0.0032056200000000, 0.0024930500000000, 0.0013977000000000 ] - [ 0.0027931400000000, 0.0017091000000000, 0.0014679400000000 ] - [ 0.0028534200000000, 0.0013256500000000, 0.0015222500000000 ] - [ -0.0016332400000000, 0.0021242700000000, -0.0017389700000000 ] - [ -0.0026617600000000, 0.0006854400000000, -0.0014440900000000 ] - [ -0.0032161000000000, 0.0019621400000000, -0.0009641600000000 ] - [ -0.0045785800000000, 0.0010951400000000, -0.0024105400000000 ] - [ 0.0160019500000000, -0.0079706400000000, -0.0072182400000000 ] - [ 0.0150750100000000, -0.0078694000000000, -0.0080520500000000 ] - [ 0.0150815000000000, -0.0094903800000000, -0.0092397000000000 ] - [ 0.0150551200000000, -0.0084402000000000, -0.0073814900000000 ] - [ -0.0221538000000000, 0.0838595600000000, -0.0250696800000000 ] - [ -0.0084516500000000, 0.0101399300000000, 0.0008636000000000 ] - [ -0.0081443800000000, 0.0083812400000000, 0.0011638400000000 ] - [ -0.0076431400000000, 0.0089741500000000, 0.0009413400000000 ] - [ 0.0017156100000000, 0.0081148500000000, 0.0052966800000000 ] - [ 0.0016661000000000, 0.0076369300000000, 0.0054213100000000 ] - [ 0.0019898200000000, 0.0089780800000000, 0.0050507300000000 ] - [ 0.0031726400000000, 0.0100310200000000, 0.0028280400000000 ] - [ 0.0025181800000000, 0.0004973000000000, -0.0053105000000000 ] - [ 0.0023805500000000, 0.0001195900000000, -0.0039074200000000 ] - [ 0.0023039300000000, -0.0005116600000000, -0.0039515700000000 ] - [ 0.0022955900000000, -0.0004311500000000, -0.0037894400000000 ] - [ -0.0020333100000000, -0.0007811500000000, 0.0041596000000000 ] - [ -0.0025029900000000, -0.0001111700000000, 0.0039565400000000 ] - [ -0.0022253500000000, -0.0001969500000000, 0.0037180300000000 ] - [ -0.0020401400000000, -0.0000162500000000, 0.0039156100000000 ] - [ 0.0030910200000000, -0.0054230200000000, 0.0110685800000000 ] - [ 0.0034765200000000, -0.0044224200000000, 0.0113303300000000 ] - [ 0.0046169800000000, -0.0050019300000000, 0.0081288400000000 ] - [ 0.0038159400000000, -0.0034947300000000, 0.0113461800000000 ] - [ -0.0033772700000000, 0.0082482000000000, -0.0066542900000000 ] - [ -0.0006294400000000, 0.0067535000000000, -0.0066945000000000 ] - [ 0.0006792600000000, 0.0060161200000000, -0.0033720400000000 ] - [ -0.0016425800000000, 0.0085970100000000, -0.0051497100000000 ] - [ 0.0042760500000000, 0.0057614000000000, 0.0021614600000000 ] - [ 0.0130412800000000, 0.0114040300000000, -0.0041913900000000 ] - [ 0.0109477400000000, 0.0049664000000000, -0.0065325100000000 ] - [ 0.0117489300000000, 0.0114933300000000, -0.0049303600000000 ] - [ -0.0065729300000000, -0.0087922900000000, 0.0043885400000000 ] - [ -0.0085567400000000, -0.0072164300000000, -0.0041864700000000 ] - [ -0.0093843300000000, -0.0078052000000000, -0.0040528400000000 ] - [ -0.0083353400000000, -0.0077622900000000, -0.0039632700000000 ] - [ -0.0114788500000000, 0.0110254100000000, 0.0050406600000000 ] - [ -0.0113902500000000, 0.0108929600000000, 0.0051863900000000 ] - [ -0.0117676000000000, 0.0122052500000000, 0.0051524500000000 ] - [ -0.0096348100000000, 0.0111520000000000, 0.0053321600000000 ] - [ 0.0083976100000000, -0.0079396700000000, 0.0040930900000000 ] - [ 0.0086072500000000, -0.0080490800000000, 0.0042043300000000 ] - [ 0.0093070900000000, -0.0078083500000000, 0.0052717500000000 ] - [ 0.0101262800000000, -0.0072822700000000, 0.0039626400000000 ] - [ 0.0079349600000000, 0.0096272500000000, -0.0008781700000000 ] - [ 0.0082866700000000, 0.0098582900000000, -0.0007142500000000 ] - [ 0.0077285300000000, 0.0096283200000000, -0.0006401600000000 ] - [ 0.0084582400000000, 0.0098549800000000, -0.0009047800000000 ] - [ -0.0026277100000000, -0.0044492900000000, -0.0118577200000000 ] - [ -0.0036965200000000, -0.0040080800000000, -0.0116059600000000 ] - [ -0.0035700600000000, -0.0038427900000000, -0.0113110300000000 ] - [ -0.0026156900000000, -0.0041031700000000, -0.0109538400000000 ]- atom: 33 displacement: [ -0.0004786055645323, 0.0000000000000000, 0.0099885402694087 ] forces: - [ -0.0005413600000000, 0.0000849200000000, 0.0001206200000000 ] - [ -0.0007252600000000, -0.0004546200000000, 0.0004618300000000 ] - [ -0.0006537800000000, -0.0008318800000000, 0.0003463900000000 ] - [ -0.0007566100000000, -0.0004599800000000, 0.0004077100000000 ] - [ 0.0007214100000000, -0.0004233000000000, -0.0004587600000000 ] - [ 0.0007532100000000, -0.0004241700000000, -0.0005018700000000 ] - [ 0.0003194800000000, -0.0007645200000000, -0.0007426100000000 ] - [ 0.0013133500000000, -0.0006305200000000, -0.0005847000000000 ] - [ -0.0046930700000000, -0.0098253900000000, -0.0073790900000000 ] - [ -0.0049295700000000, -0.0107235900000000, -0.0078776300000000 ] - [ -0.0123507100000000, 0.0029220100000000, 0.0004206400000000 ] - [ -0.0050061900000000, -0.0108262200000000, -0.0075849700000000 ] - [ 0.0072566900000000, -0.0137852700000000, 0.0093535500000000 ] - [ 0.0045387500000000, -0.0115383100000000, 0.0094806500000000 ] - [ 0.0048722200000000, -0.0106423500000000, 0.0077759300000000 ] - [ 0.0043201300000000, -0.0104336100000000, 0.0079127700000000 ] - [ -0.0329030000000000, -0.0362109500000000, 0.1003362800000000 ] - [ -0.0157363100000000, -0.0086354200000000, 0.0076581500000000 ] - [ -0.0148927100000000, -0.0083223600000000, 0.0074181100000000 ] - [ -0.0159948700000000, -0.0087521600000000, 0.0076123900000000 ] - [ 0.0030349600000000, 0.0023216500000000, 0.0014129600000000 ] - [ 0.0030329600000000, 0.0020779400000000, 0.0013334500000000 ] - [ 0.0035493800000000, -0.0034162800000000, 0.0073505900000000 ] - [ 0.0030216200000000, 0.0020610500000000, 0.0014179800000000 ] - [ -0.0037274700000000, 0.0020481800000000, -0.0016925800000000 ] - [ -0.0028097400000000, 0.0035523300000000, -0.0027630400000000 ] - [ -0.0029331700000000, 0.0019110100000000, -0.0011048800000000 ] - [ -0.0030452900000000, 0.0018260900000000, -0.0023105200000000 ] - [ 0.0159490800000000, -0.0086921100000000, -0.0075697900000000 ] - [ 0.0160667600000000, -0.0089083800000000, -0.0068372000000000 ] - [ 0.0156441000000000, -0.0080983300000000, -0.0082859300000000 ] - [ 0.0158149500000000, -0.0082195000000000, -0.0064919200000000 ] - [ 0.0171730300000000, 0.0342027900000000, -0.1252869400000000 ] - [ -0.0082353300000000, 0.0095946700000000, 0.0009068100000000 ] - [ -0.0081685300000000, 0.0093208900000000, 0.0009214900000000 ] - [ -0.0081054200000000, 0.0095598800000000, 0.0009204500000000 ] - [ 0.0017270700000000, 0.0084041100000000, 0.0051878100000000 ] - [ 0.0016461500000000, 0.0081590000000000, 0.0052121600000000 ] - [ 0.0016932900000000, 0.0084734800000000, 0.0050946100000000 ] - [ 0.0003011500000000, 0.0111413300000000, 0.0050472900000000 ] - [ 0.0005148200000000, 0.0003271100000000, -0.0007158100000000 ] - [ 0.0023181900000000, -0.0001544800000000, -0.0038275800000000 ] - [ 0.0022349700000000, -0.0002356600000000, -0.0038616000000000 ] - [ 0.0022470700000000, -0.0001981400000000, -0.0037761300000000 ] - [ -0.0020978900000000, -0.0000051100000000, 0.0047140600000000 ] - [ -0.0025289000000000, -0.0002091700000000, 0.0044562300000000 ] - [ -0.0022604100000000, -0.0001882400000000, 0.0038122100000000 ] - [ -0.0023296300000000, -0.0000194500000000, 0.0042202400000000 ] - [ 0.0033076100000000, -0.0043307200000000, 0.0111850400000000 ] - [ 0.0034913400000000, -0.0039560300000000, 0.0112708100000000 ] - [ 0.0025483000000000, -0.0008601000000000, 0.0126994500000000 ] - [ 0.0034480200000000, -0.0040006900000000, 0.0112519000000000 ] - [ -0.0004969300000000, 0.0087490300000000, -0.0040117800000000 ] - [ -0.0021214100000000, 0.0090709200000000, -0.0046378000000000 ] - [ -0.0012964200000000, 0.0076825900000000, -0.0045970400000000 ] - [ -0.0015532900000000, 0.0085220800000000, -0.0051752700000000 ] - [ 0.0090896800000000, 0.0087400300000000, -0.0045675500000000 ] - [ 0.0111185200000000, 0.0117571100000000, -0.0052358700000000 ] - [ 0.0112120600000000, 0.0102366900000000, -0.0053910300000000 ] - [ 0.0116930800000000, 0.0116089000000000, -0.0050075200000000 ] - [ -0.0066152600000000, -0.0118234500000000, 0.0011629000000000 ] - [ -0.0088015000000000, -0.0075088900000000, -0.0041913700000000 ] - [ -0.0088849300000000, -0.0074904600000000, -0.0041390300000000 ] - [ -0.0086862800000000, -0.0075519000000000, -0.0040082200000000 ] - [ -0.0115011600000000, 0.0113787100000000, 0.0050318100000000 ] - [ -0.0117665100000000, 0.0114590200000000, 0.0048765400000000 ] - [ -0.0114284900000000, 0.0120817100000000, 0.0050064700000000 ] - [ -0.0110200100000000, 0.0098203900000000, 0.0038099200000000 ] - [ 0.0087782200000000, -0.0076090700000000, 0.0040076500000000 ] - [ 0.0090691400000000, -0.0072630200000000, 0.0038337500000000 ] - [ 0.0082294600000000, -0.0101322800000000, 0.0086537500000000 ] - [ 0.0096608400000000, -0.0077420300000000, 0.0041763000000000 ] - [ 0.0084054500000000, 0.0098516500000000, -0.0008286600000000 ] - [ 0.0081215500000000, 0.0095552600000000, -0.0009473700000000 ] - [ 0.0083157900000000, 0.0096102300000000, -0.0008341000000000 ] - [ 0.0080539900000000, 0.0097513300000000, -0.0009508300000000 ] - [ -0.0044716300000000, -0.0032661600000000, -0.0103808300000000 ] - [ -0.0036442200000000, -0.0042221800000000, -0.0113684700000000 ] - [ -0.0035317500000000, -0.0039630300000000, -0.0112501300000000 ] - [ -0.0033628800000000, -0.0041146400000000, -0.0111032600000000 ]- atom: 33 displacement: [ 0.0004786055645323, 0.0000000000000000, -0.0099885402694087 ] forces: - [ -0.0009162000000000, -0.0010469700000000, 0.0008381700000000 ] - [ -0.0007346900000000, -0.0005051000000000, 0.0004921100000000 ] - [ -0.0008070400000000, -0.0001271600000000, 0.0006144300000000 ] - [ -0.0006999400000000, -0.0004984100000000, 0.0005475300000000 ] - [ 0.0007380400000000, -0.0005397900000000, -0.0004967800000000 ] - [ 0.0007078200000000, -0.0005397700000000, -0.0004544900000000 ] - [ 0.0011401600000000, -0.0001923800000000, -0.0002067000000000 ] - [ 0.0001415900000000, -0.0003271700000000, -0.0003708000000000 ] - [ -0.0048854100000000, -0.0116585200000000, -0.0083466300000000 ] - [ -0.0046547900000000, -0.0107325200000000, -0.0078368600000000 ] - [ 0.0028486100000000, -0.0243923200000000, -0.0160554400000000 ] - [ -0.0045814900000000, -0.0106194500000000, -0.0081382700000000 ] - [ 0.0023775600000000, -0.0076641500000000, 0.0063633700000000 ] - [ 0.0050274400000000, -0.0098894200000000, 0.0062043300000000 ] - [ 0.0047095700000000, -0.0108218600000000, 0.0079389000000000 ] - [ 0.0052779500000000, -0.0110268700000000, 0.0078037600000000 ] - [ 0.0020260800000000, 0.0211626200000000, -0.0892334700000000 ] - [ -0.0160849900000000, -0.0088754800000000, 0.0076842400000000 ] - [ -0.0169483500000000, -0.0092031600000000, 0.0079378800000000 ] - [ -0.0158211700000000, -0.0087607900000000, 0.0077336100000000 ] - [ 0.0030299100000000, 0.0017918100000000, 0.0013307200000000 ] - [ 0.0030258000000000, 0.0020427500000000, 0.0014097900000000 ] - [ 0.0025550900000000, 0.0076134600000000, -0.0048009800000000 ] - [ 0.0030372000000000, 0.0020652500000000, 0.0013217600000000 ] - [ -0.0023445900000000, 0.0020904000000000, -0.0010418800000000 ] - [ -0.0032403200000000, 0.0005723700000000, 0.0000223900000000 ] - [ -0.0031266300000000, 0.0022038900000000, -0.0016209500000000 ] - [ -0.0030019700000000, 0.0023062900000000, -0.0004230100000000 ] - [ 0.0158701200000000, -0.0088235400000000, -0.0077811600000000 ] - [ 0.0157529700000000, -0.0086083500000000, -0.0085115500000000 ] - [ 0.0161300800000000, -0.0094044500000000, -0.0070828600000000 ] - [ 0.0160184300000000, -0.0092946400000000, -0.0088602400000000 ] - [ -0.0346568300000000, -0.0176544600000000, 0.1316279800000000 ] - [ -0.0080972200000000, 0.0096037600000000, 0.0008494000000000 ] - [ -0.0081708100000000, 0.0098990100000000, 0.0008292700000000 ] - [ -0.0082335600000000, 0.0096474100000000, 0.0008351400000000 ] - [ 0.0016505400000000, 0.0084186100000000, 0.0052392600000000 ] - [ 0.0017310300000000, 0.0086686400000000, 0.0052131000000000 ] - [ 0.0016849700000000, 0.0083422500000000, 0.0053340700000000 ] - [ 0.0030808700000000, 0.0056414400000000, 0.0053933200000000 ] - [ 0.0039975900000000, -0.0007296400000000, -0.0070168500000000 ] - [ 0.0021495000000000, -0.0002136600000000, -0.0038152500000000 ] - [ 0.0022332300000000, -0.0001278100000000, -0.0037826700000000 ] - [ 0.0022208600000000, -0.0001665600000000, -0.0038682000000000 ] - [ -0.0023750700000000, -0.0003561100000000, 0.0029324700000000 ] - [ -0.0019410100000000, -0.0001599600000000, 0.0031886800000000 ] - [ -0.0022082000000000, -0.0001792700000000, 0.0038273200000000 ] - [ -0.0021407900000000, -0.0003484900000000, 0.0034219800000000 ] - [ 0.0036974000000000, -0.0036336000000000, 0.0113624100000000 ] - [ 0.0035110300000000, -0.0040142400000000, 0.0112768600000000 ] - [ 0.0044540800000000, -0.0071573500000000, 0.0098149000000000 ] - [ 0.0035550800000000, -0.0039730700000000, 0.0112973800000000 ] - [ -0.0028840100000000, 0.0080789100000000, -0.0064203600000000 ] - [ -0.0012586600000000, 0.0077496900000000, -0.0057911100000000 ] - [ -0.0020974700000000, 0.0091497200000000, -0.0058408400000000 ] - [ -0.0018172300000000, 0.0083025500000000, -0.0052503600000000 ] - [ 0.0142971600000000, 0.0145384100000000, -0.0055855500000000 ] - [ 0.0121733800000000, 0.0114105700000000, -0.0048448600000000 ] - [ 0.0120754900000000, 0.0129790900000000, -0.0046868300000000 ] - [ 0.0115903600000000, 0.0115644200000000, -0.0050796800000000 ] - [ -0.0109986100000000, -0.0031446900000000, -0.0092920100000000 ] - [ -0.0087432800000000, -0.0075513900000000, -0.0038020900000000 ] - [ -0.0086627100000000, -0.0075660000000000, -0.0038563000000000 ] - [ -0.0088629000000000, -0.0075066600000000, -0.0039885000000000 ] - [ -0.0117848100000000, 0.0117979000000000, 0.0050562400000000 ] - [ -0.0115165900000000, 0.0117166400000000, 0.0052118200000000 ] - [ -0.0118469300000000, 0.0110844900000000, 0.0050869100000000 ] - [ -0.0122938000000000, 0.0133478000000000, 0.0062674300000000 ] - [ 0.0087687400000000, -0.0074479900000000, 0.0039889900000000 ] - [ 0.0084837900000000, -0.0077919300000000, 0.0041615100000000 ] - [ 0.0093297600000000, -0.0049315300000000, -0.0005755900000000 ] - [ 0.0078881300000000, -0.0073215900000000, 0.0038237900000000 ] - [ 0.0079267400000000, 0.0093507800000000, -0.0009244100000000 ] - [ 0.0082148900000000, 0.0096502100000000, -0.0008060800000000 ] - [ 0.0080304300000000, 0.0096010400000000, -0.0009206800000000 ] - [ 0.0082837300000000, 0.0094478000000000, -0.0008026600000000 ] - [ -0.0025361300000000, -0.0047002100000000, -0.0121518700000000 ] - [ -0.0033552400000000, -0.0037459000000000, -0.0111720900000000 ] - [ -0.0034692200000000, -0.0040059900000000, -0.0112988700000000 ] - [ -0.0036445000000000, -0.0038595800000000, -0.0114474200000000 ]- atom: 37 displacement: [ 0.0099993423245121, 0.0000000000000000, 0.0001146868659489 ] forces: - [ -0.0010237700000000, -0.0004516500000000, 0.0004558000000000 ] - [ -0.0002365200000000, -0.0009155900000000, 0.0003493700000000 ] - [ -0.0010235300000000, -0.0005598100000000, 0.0004482300000000 ] - [ -0.0003590000000000, -0.0005332100000000, 0.0002489700000000 ] - [ -0.0001793700000000, -0.0007879500000000, -0.0000116200000000 ] - [ 0.0004079400000000, 0.0001368200000000, -0.0010150000000000 ] - [ 0.0007287000000000, -0.0005137500000000, -0.0005365400000000 ] - [ 0.0007270600000000, -0.0005384800000000, -0.0004492700000000 ] - [ -0.0059727800000000, -0.0109403100000000, -0.0078322500000000 ] - [ 0.0254532700000000, 0.0009301800000000, -0.0199896300000000 ] - [ -0.0056515400000000, -0.0108162600000000, -0.0078264900000000 ] - [ -0.0043363800000000, -0.0107640300000000, -0.0074597300000000 ] - [ 0.0054078900000000, -0.0104960700000000, 0.0081664900000000 ] - [ 0.0045823900000000, -0.0119658200000000, 0.0075709700000000 ] - [ 0.0048509300000000, -0.0165742600000000, 0.0051724000000000 ] - [ 0.0037669800000000, -0.0103961000000000, 0.0086903900000000 ] - [ -0.0163672600000000, -0.0089122800000000, 0.0075877700000000 ] - [ -0.0153348800000000, -0.0088628100000000, 0.0079134100000000 ] - [ -0.0170640400000000, -0.0085465400000000, 0.0070445800000000 ] - [ -0.0089552100000000, -0.0092382800000000, 0.0110530200000000 ] - [ 0.0027067500000000, 0.0017343900000000, 0.0011262700000000 ] - [ 0.0910574800000000, -0.0177996100000000, 0.0458011100000000 ] - [ 0.0028730000000000, 0.0019896400000000, 0.0014404200000000 ] - [ 0.0031169100000000, 0.0020258200000000, 0.0013415600000000 ] - [ -0.0027727400000000, 0.0027761300000000, -0.0003306100000000 ] - [ -0.0026275700000000, 0.0014429700000000, -0.0020263000000000 ] - [ -0.0027714800000000, 0.0016984400000000, -0.0016117800000000 ] - [ -0.0030829200000000, 0.0018969300000000, -0.0015729500000000 ] - [ 0.0141200500000000, -0.0074957500000000, -0.0081657300000000 ] - [ 0.0145462500000000, -0.0084925700000000, -0.0077762200000000 ] - [ 0.0160189000000000, -0.0095330300000000, -0.0085896400000000 ] - [ 0.0160624300000000, -0.0085136100000000, -0.0074619400000000 ] - [ -0.0080587000000000, 0.0095789200000000, 0.0009200700000000 ] - [ -0.0082948000000000, 0.0096260900000000, 0.0008281100000000 ] - [ -0.0081826200000000, 0.0093058300000000, 0.0008796600000000 ] - [ -0.0064753800000000, 0.0081615300000000, -0.0004290800000000 ] - [ -0.1397864400000000, 0.0209340300000000, -0.0317826900000000 ] - [ 0.0024548500000000, 0.0086916700000000, 0.0052006300000000 ] - [ 0.0015833600000000, 0.0083877400000000, 0.0051883200000000 ] - [ 0.0019798400000000, 0.0086083800000000, 0.0051856100000000 ] - [ 0.0023402300000000, -0.0001091100000000, -0.0039068100000000 ] - [ 0.0021277500000000, -0.0001681300000000, -0.0037924400000000 ] - [ 0.0024893200000000, -0.0002068500000000, -0.0038273700000000 ] - [ -0.0029341400000000, 0.0004554600000000, -0.0059468600000000 ] - [ -0.0020566000000000, -0.0002547400000000, 0.0037356300000000 ] - [ -0.0020346700000000, 0.0003257000000000, 0.0043270000000000 ] - [ -0.0024184800000000, -0.0000643800000000, 0.0041783700000000 ] - [ -0.0021870600000000, -0.0001837800000000, 0.0039274000000000 ] - [ 0.0050220700000000, -0.0038900700000000, 0.0113297800000000 ] - [ 0.0173916500000000, -0.0020304700000000, 0.0158966800000000 ] - [ 0.0037218800000000, -0.0038713900000000, 0.0113390800000000 ] - [ 0.0033107300000000, -0.0038899700000000, 0.0112099000000000 ] - [ -0.0016144900000000, 0.0086797500000000, -0.0050096800000000 ] - [ -0.0023453700000000, 0.0086504000000000, -0.0063849400000000 ] - [ -0.0016096100000000, 0.0082736000000000, -0.0053695500000000 ] - [ -0.0023730300000000, 0.0093703700000000, -0.0043652700000000 ] - [ 0.0119181600000000, 0.0117008800000000, -0.0049914100000000 ] - [ 0.0110194800000000, 0.0124138800000000, -0.0053179300000000 ] - [ 0.0125176500000000, 0.0117339700000000, -0.0047658500000000 ] - [ 0.0101360400000000, 0.0103715600000000, -0.0057527000000000 ] - [ -0.0085088000000000, -0.0075675500000000, -0.0040321900000000 ] - [ -0.0090792100000000, -0.0073134600000000, -0.0039983600000000 ] - [ -0.0070065500000000, -0.0068169000000000, -0.0039569800000000 ] - [ -0.0063368700000000, -0.0098117300000000, -0.0048731900000000 ] - [ -0.0115744500000000, 0.0103695400000000, 0.0090008000000000 ] - [ -0.0111608700000000, 0.0114678700000000, 0.0052863700000000 ] - [ -0.0119609700000000, 0.0118587400000000, 0.0049527500000000 ] - [ -0.0115164300000000, 0.0116889100000000, 0.0050402100000000 ] - [ 0.0092741800000000, -0.0075668500000000, 0.0039816000000000 ] - [ 0.0106784700000000, -0.0074951200000000, 0.0026740100000000 ] - [ 0.0089794100000000, -0.0074114400000000, 0.0040545000000000 ] - [ 0.0085282000000000, -0.0075671500000000, 0.0039045000000000 ] - [ 0.0102058500000000, 0.0078882000000000, 0.0004378900000000 ] - [ 0.0098516900000000, 0.0106495300000000, -0.0012225100000000 ] - [ 0.0088415000000000, 0.0120031800000000, -0.0004345300000000 ] - [ 0.0082980900000000, 0.0096492300000000, -0.0007393400000000 ] - [ -0.0035535400000000, -0.0045108000000000, -0.0115234300000000 ] - [ -0.0034871300000000, -0.0036978800000000, -0.0111693500000000 ] - [ -0.0034152500000000, -0.0033904400000000, -0.0104890300000000 ] - [ -0.0033668600000000, -0.0040102900000000, -0.0111524500000000 ]- atom: 37 displacement: [ -0.0099993423245121, 0.0000000000000000, -0.0001146868659489 ] forces: - [ -0.0004366000000000, -0.0005062000000000, 0.0004990700000000 ] - [ -0.0012254400000000, -0.0000442600000000, 0.0006063500000000 ] - [ -0.0004391200000000, -0.0003984300000000, 0.0005077600000000 ] - [ -0.0011019900000000, -0.0004168700000000, 0.0007069600000000 ] - [ 0.0016374300000000, -0.0001719800000000, -0.0009315700000000 ] - [ 0.0010456100000000, -0.0010955600000000, 0.0000618500000000 ] - [ 0.0007314500000000, -0.0004466500000000, -0.0004198200000000 ] - [ 0.0007327200000000, -0.0004219500000000, -0.0005066800000000 ] - [ -0.0036228100000000, -0.0105106800000000, -0.0078863700000000 ] - [ -0.0357007000000000, -0.0228564900000000, 0.0049596300000000 ] - [ -0.0039452200000000, -0.0106384900000000, -0.0078904400000000 ] - [ -0.0052489000000000, -0.0106897900000000, -0.0082518700000000 ] - [ 0.0041909600000000, -0.0109562700000000, 0.0075531200000000 ] - [ 0.0050025700000000, -0.0094944300000000, 0.0081445100000000 ] - [ 0.0047637200000000, -0.0049653300000000, 0.0104953000000000 ] - [ 0.0058220700000000, -0.0110507600000000, 0.0070112800000000 ] - [ -0.0154553000000000, -0.0085979000000000, 0.0077523200000000 ] - [ -0.0164879900000000, -0.0086480800000000, 0.0074252900000000 ] - [ -0.0147678700000000, -0.0089534400000000, 0.0082889700000000 ] - [ -0.0229850000000000, -0.0081700100000000, 0.0042440300000000 ] - [ 0.0033554400000000, 0.0023878600000000, 0.0016030600000000 ] - [ -0.0878619100000000, 0.0231782200000000, -0.0456248900000000 ] - [ 0.0031813100000000, 0.0021314800000000, 0.0012916300000000 ] - [ 0.0029385800000000, 0.0020958000000000, 0.0013888800000000 ] - [ -0.0032849900000000, 0.0013490700000000, -0.0023995400000000 ] - [ -0.0034315000000000, 0.0026746500000000, -0.0006994600000000 ] - [ -0.0032805500000000, 0.0024222000000000, -0.0011233200000000 ] - [ -0.0029765800000000, 0.0022300800000000, -0.0011546800000000 ] - [ 0.0177116500000000, -0.0100267900000000, -0.0071910200000000 ] - [ 0.0172528900000000, -0.0090174200000000, -0.0075704500000000 ] - [ 0.0158045100000000, -0.0079824800000000, -0.0067603000000000 ] - [ 0.0157609400000000, -0.0089938200000000, -0.0078760100000000 ] - [ -0.0082820900000000, 0.0096241500000000, 0.0008415200000000 ] - [ -0.0080470700000000, 0.0095787300000000, 0.0009333900000000 ] - [ -0.0081579900000000, 0.0098954300000000, 0.0008836000000000 ] - [ -0.0098912600000000, 0.0110572600000000, 0.0022027900000000 ] - [ 0.1470704800000000, -0.0048954100000000, 0.0442889500000000 ] - [ 0.0009327800000000, 0.0081278200000000, 0.0052289400000000 ] - [ 0.0017962200000000, 0.0084305900000000, 0.0052387500000000 ] - [ 0.0014011700000000, 0.0082115800000000, 0.0052405500000000 ] - [ 0.0021248600000000, -0.0002606500000000, -0.0037282900000000 ] - [ 0.0023364600000000, -0.0002018800000000, -0.0038418000000000 ] - [ 0.0019757700000000, -0.0001646600000000, -0.0038079300000000 ] - [ 0.0074170600000000, -0.0008466900000000, -0.0016781300000000 ] - [ -0.0024045000000000, -0.0001130700000000, 0.0039059500000000 ] - [ -0.0024285000000000, -0.0006960700000000, 0.0033048600000000 ] - [ -0.0020502600000000, -0.0003063200000000, 0.0034614800000000 ] - [ -0.0022770200000000, -0.0001884400000000, 0.0037073000000000 ] - [ 0.0020108900000000, -0.0040832800000000, 0.0112159500000000 ] - [ -0.0106725900000000, -0.0060242900000000, 0.0065049200000000 ] - [ 0.0032877400000000, -0.0040960400000000, 0.0112082300000000 ] - [ 0.0036962700000000, -0.0040779800000000, 0.0113354900000000 ] - [ -0.0017635400000000, 0.0081390300000000, -0.0054175300000000 ] - [ -0.0010399000000000, 0.0081701800000000, -0.0040500200000000 ] - [ -0.0017669800000000, 0.0085423900000000, -0.0050567400000000 ] - [ -0.0010213300000000, 0.0074572100000000, -0.0060466500000000 ] - [ 0.0113682300000000, 0.0114770200000000, -0.0051026200000000 ] - [ 0.0122684600000000, 0.0107602700000000, -0.0047810300000000 ] - [ 0.0107705400000000, 0.0114408200000000, -0.0053236500000000 ] - [ 0.0131511800000000, 0.0127955700000000, -0.0043418200000000 ] - [ -0.0090313800000000, -0.0074918000000000, -0.0039624800000000 ] - [ -0.0084621200000000, -0.0077434600000000, -0.0039956300000000 ] - [ -0.0105108800000000, -0.0082274600000000, -0.0040429900000000 ] - [ -0.0112420200000000, -0.0052122900000000, -0.0031117500000000 ] - [ -0.0117345100000000, 0.0128230500000000, 0.0010708100000000 ] - [ -0.0121195000000000, 0.0117072300000000, 0.0048109300000000 ] - [ -0.0113276000000000, 0.0113200700000000, 0.0051412100000000 ] - [ -0.0117686000000000, 0.0114881900000000, 0.0050546700000000 ] - [ 0.0082619900000000, -0.0074906200000000, 0.0040164500000000 ] - [ 0.0068863200000000, -0.0075633800000000, 0.0053129000000000 ] - [ 0.0085626800000000, -0.0076477000000000, 0.0039424500000000 ] - [ 0.0090113300000000, -0.0074920000000000, 0.0040910200000000 ] - [ 0.0061484900000000, 0.0112945000000000, -0.0021832300000000 ] - [ 0.0064988700000000, 0.0085558800000000, -0.0005414900000000 ] - [ 0.0075072700000000, 0.0072270200000000, -0.0013237600000000 ] - [ 0.0080406000000000, 0.0095491200000000, -0.0010258200000000 ] - [ -0.0034578000000000, -0.0034581200000000, -0.0110197200000000 ] - [ -0.0035199900000000, -0.0042689700000000, -0.0113788400000000 ] - [ -0.0035906200000000, -0.0045748100000000, -0.0120445600000000 ] - [ -0.0036369800000000, -0.0039629800000000, -0.0113902400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008322400000000, -0.0004928800000000, 0.0005413000000000 ] - [ -0.0006312300000000, -0.0008522000000000, 0.0004275400000000 ] - [ -0.0007647300000000, -0.0004785800000000, 0.0003779400000000 ] - [ -0.0007172600000000, -0.0009209400000000, 0.0005745500000000 ] - [ 0.0002409200000000, -0.0002739700000000, -0.0001967500000000 ] - [ 0.0005912800000000, 0.0004924600000000, -0.0004150000000000 ] - [ 0.0007471100000000, -0.0006540100000000, -0.0005095700000000 ] - [ 0.0007036600000000, -0.0007053400000000, -0.0004915900000000 ] - [ -0.0055306400000000, -0.0106458900000000, -0.0083967400000000 ] - [ 0.0046978400000000, 0.0011269200000000, -0.0113578900000000 ] - [ -0.0053724400000000, -0.0114181300000000, -0.0076832600000000 ] - [ -0.0045311100000000, -0.0118877900000000, -0.0078254200000000 ] - [ 0.0058661200000000, -0.0106211500000000, 0.0077600000000000 ] - [ 0.0045828100000000, -0.0127875500000000, 0.0077304900000000 ] - [ 0.0030990600000000, -0.0088937700000000, 0.0063211300000000 ] - [ 0.0058394200000000, -0.0102022600000000, 0.0068633800000000 ] - [ -0.0160926900000000, -0.0091031300000000, 0.0078406300000000 ] - [ -0.0166946800000000, -0.0091055900000000, 0.0079263200000000 ] - [ -0.0156149300000000, -0.0078371900000000, 0.0073714100000000 ] - [ -0.0203689900000000, -0.0088787400000000, 0.0011987900000000 ] - [ 0.0028849600000000, 0.0020748500000000, 0.0011034900000000 ] - [ -0.0179827200000000, 0.0258827100000000, -0.0133793100000000 ] - [ 0.0029504200000000, 0.0018436000000000, 0.0013819800000000 ] - [ 0.0031739600000000, 0.0015341200000000, 0.0012423400000000 ] - [ -0.0022382700000000, 0.0026828800000000, -0.0008578700000000 ] - [ -0.0027061100000000, 0.0014732200000000, -0.0015678500000000 ] - [ -0.0029183100000000, 0.0018861100000000, -0.0014669200000000 ] - [ -0.0032230200000000, 0.0019097400000000, -0.0012343900000000 ] - [ 0.0163506300000000, -0.0096853800000000, -0.0086547700000000 ] - [ 0.0135610500000000, -0.0086084800000000, -0.0079249600000000 ] - [ 0.0163461800000000, -0.0094823500000000, -0.0087086400000000 ] - [ 0.0162310200000000, -0.0090276000000000, -0.0077752800000000 ] - [ -0.0082431700000000, 0.0098969300000000, 0.0008617000000000 ] - [ -0.0083004000000000, 0.0103742800000000, 0.0006118500000000 ] - [ -0.0081491100000000, 0.0090352400000000, 0.0009380900000000 ] - [ -0.0102573100000000, 0.0080005900000000, 0.0035242700000000 ] - [ 0.0145016900000000, -0.0334248100000000, 0.0328137000000000 ] - [ 0.0019699700000000, 0.0084149900000000, 0.0053267300000000 ] - [ 0.0016686800000000, 0.0085599400000000, 0.0051649600000000 ] - [ 0.0018873900000000, 0.0087117200000000, 0.0051581000000000 ] - [ 0.0022851900000000, -0.0000254000000000, -0.0038874500000000 ] - [ 0.0021754200000000, -0.0000178500000000, -0.0037952100000000 ] - [ 0.0022748300000000, -0.0003052900000000, -0.0037353300000000 ] - [ -0.0004182800000000, 0.0003114600000000, -0.0083325200000000 ] - [ -0.0023301500000000, -0.0004007800000000, 0.0035978800000000 ] - [ -0.0020604900000000, 0.0001560500000000, 0.0039252100000000 ] - [ -0.0023515800000000, -0.0001256300000000, 0.0041464500000000 ] - [ -0.0022307400000000, -0.0001524000000000, 0.0036494100000000 ] - [ 0.0036233700000000, -0.0040178300000000, 0.0116131400000000 ] - [ 0.0116447000000000, -0.0058998400000000, 0.0133278400000000 ] - [ 0.0036528500000000, -0.0036909100000000, 0.0112881800000000 ] - [ 0.0035514900000000, -0.0035162200000000, 0.0113304700000000 ] - [ -0.0015549600000000, 0.0086765200000000, -0.0051878600000000 ] - [ -0.0026416700000000, 0.0088163700000000, -0.0056298000000000 ] - [ -0.0019605300000000, 0.0086775800000000, -0.0051133200000000 ] - [ -0.0019345200000000, 0.0088100600000000, -0.0048128000000000 ] - [ 0.0118445200000000, 0.0118811600000000, -0.0050687600000000 ] - [ 0.0127057600000000, 0.0120209500000000, -0.0050749200000000 ] - [ 0.0112620000000000, 0.0113201500000000, -0.0050253800000000 ] - [ 0.0119980000000000, 0.0125698300000000, -0.0034214700000000 ] - [ -0.0087261100000000, -0.0074359000000000, -0.0039461900000000 ] - [ -0.0089371300000000, -0.0072815200000000, -0.0039076100000000 ] - [ -0.0082811600000000, -0.0071615200000000, -0.0038591200000000 ] - [ -0.0120189700000000, -0.0053786500000000, -0.0025024700000000 ] - [ -0.0119830500000000, 0.0117989800000000, 0.0045941100000000 ] - [ -0.0109705900000000, 0.0112321800000000, 0.0053261900000000 ] - [ -0.0118384000000000, 0.0118244900000000, 0.0050513500000000 ] - [ -0.0117391000000000, 0.0121459700000000, 0.0050401800000000 ] - [ 0.0085440100000000, -0.0075121200000000, 0.0041132000000000 ] - [ 0.0120396000000000, -0.0079743600000000, 0.0015743500000000 ] - [ 0.0089271800000000, -0.0073067000000000, 0.0041371000000000 ] - [ 0.0087295300000000, -0.0073201400000000, 0.0040640200000000 ] - [ 0.0065504400000000, 0.0097721400000000, -0.0013001000000000 ] - [ 0.0108573800000000, 0.0112562500000000, -0.0014074400000000 ] - [ 0.0089779500000000, 0.0119968900000000, -0.0000974500000000 ] - [ 0.0080752400000000, 0.0094157400000000, -0.0009873500000000 ] - [ -0.0040350300000000, -0.0040110800000000, -0.0110285600000000 ] - [ -0.0034844400000000, -0.0037059600000000, -0.0112212300000000 ] - [ -0.0033574600000000, -0.0035941200000000, -0.0107009900000000 ] - [ -0.0035899000000000, -0.0037611300000000, -0.0113501900000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006275400000000, -0.0004647400000000, 0.0004149300000000 ] - [ -0.0008290600000000, -0.0001081300000000, 0.0005290000000000 ] - [ -0.0006946200000000, -0.0004789700000000, 0.0005763300000000 ] - [ -0.0007457900000000, -0.0000337600000000, 0.0003833600000000 ] - [ 0.0012183900000000, -0.0006886500000000, -0.0007518700000000 ] - [ 0.0008694900000000, -0.0014526000000000, -0.0005419700000000 ] - [ 0.0007137000000000, -0.0003071800000000, -0.0004462400000000 ] - [ 0.0007585500000000, -0.0002558100000000, -0.0004643800000000 ] - [ -0.0040577700000000, -0.0108018600000000, -0.0073225500000000 ] - [ -0.0144382000000000, -0.0226076900000000, -0.0041745300000000 ] - [ -0.0042170500000000, -0.0100364600000000, -0.0080315700000000 ] - [ -0.0050614200000000, -0.0095693800000000, -0.0078980700000000 ] - [ 0.0037099600000000, -0.0108485800000000, 0.0079455800000000 ] - [ 0.0050090700000000, -0.0086678500000000, 0.0079847100000000 ] - [ 0.0064865400000000, -0.0124756300000000, 0.0094565000000000 ] - [ 0.0037553900000000, -0.0112540800000000, 0.0088512100000000 ] - [ -0.0157302900000000, -0.0084046100000000, 0.0075012000000000 ] - [ -0.0151122700000000, -0.0084145100000000, 0.0074177700000000 ] - [ -0.0161971800000000, -0.0096768900000000, 0.0079790600000000 ] - [ -0.0115204000000000, -0.0086023900000000, 0.0141409300000000 ] - [ 0.0031616100000000, 0.0020356600000000, 0.0016339300000000 ] - [ 0.0239360500000000, -0.0218930600000000, 0.0160028300000000 ] - [ 0.0031046700000000, 0.0022763500000000, 0.0013566600000000 ] - [ 0.0028725400000000, 0.0025863800000000, 0.0015017000000000 ] - [ -0.0038138500000000, 0.0014394800000000, -0.0018894000000000 ] - [ -0.0033466000000000, 0.0026460300000000, -0.0011715500000000 ] - [ -0.0031335100000000, 0.0022355700000000, -0.0012730300000000 ] - [ -0.0028333100000000, 0.0022136300000000, -0.0015038700000000 ] - [ 0.0154466900000000, -0.0077794300000000, -0.0066661700000000 ] - [ 0.0182668100000000, -0.0088948300000000, -0.0074116100000000 ] - [ 0.0154817300000000, -0.0080206400000000, -0.0066392100000000 ] - [ 0.0155960300000000, -0.0084798000000000, -0.0075659600000000 ] - [ -0.0080941700000000, 0.0093054200000000, 0.0008929100000000 ] - [ -0.0080425200000000, 0.0088275500000000, 0.0011437400000000 ] - [ -0.0081848000000000, 0.0101692200000000, 0.0008145600000000 ] - [ -0.0060968800000000, 0.0112141500000000, -0.0017729900000000 ] - [ -0.0106803300000000, 0.0502439900000000, -0.0224746300000000 ] - [ 0.0014122300000000, 0.0084027200000000, 0.0051130100000000 ] - [ 0.0017137100000000, 0.0082559500000000, 0.0052739300000000 ] - [ 0.0014925000000000, 0.0081054900000000, 0.0052796900000000 ] - [ 0.0021854700000000, -0.0003405200000000, -0.0037583300000000 ] - [ 0.0022972500000000, -0.0003478700000000, -0.0038531900000000 ] - [ 0.0021960800000000, -0.0000587800000000, -0.0039109700000000 ] - [ 0.0048557200000000, -0.0006947400000000, 0.0006338700000000 ] - [ -0.0021444000000000, 0.0000301600000000, 0.0040528700000000 ] - [ -0.0024097600000000, -0.0005207200000000, 0.0037225300000000 ] - [ -0.0021201900000000, -0.0002414600000000, 0.0035004500000000 ] - [ -0.0022404500000000, -0.0002140700000000, 0.0039976100000000 ] - [ 0.0033865200000000, -0.0039571000000000, 0.0109479900000000 ] - [ -0.0046497200000000, -0.0020816200000000, 0.0092375400000000 ] - [ 0.0033489100000000, -0.0042875300000000, 0.0112745400000000 ] - [ 0.0034517000000000, -0.0044661200000000, 0.0112310000000000 ] - [ -0.0018269700000000, 0.0081397000000000, -0.0052490300000000 ] - [ -0.0007411000000000, 0.0080075900000000, -0.0048154800000000 ] - [ -0.0014208100000000, 0.0081407200000000, -0.0053234200000000 ] - [ -0.0014483500000000, 0.0080014200000000, -0.0056286500000000 ] - [ 0.0114415000000000, 0.0112926300000000, -0.0050131500000000 ] - [ 0.0105490200000000, 0.0111330100000000, -0.0050038500000000 ] - [ 0.0120229300000000, 0.0118553000000000, -0.0050589200000000 ] - [ 0.0112739100000000, 0.0106604500000000, -0.0066494700000000 ] - [ -0.0088279000000000, -0.0076176300000000, -0.0040336400000000 ] - [ -0.0086159900000000, -0.0077686800000000, -0.0040729700000000 ] - [ -0.0092701300000000, -0.0078774300000000, -0.0041242900000000 ] - [ -0.0055507600000000, -0.0096611300000000, -0.0054711600000000 ] - [ -0.0112971800000000, 0.0113726500000000, 0.0055151100000000 ] - [ -0.0123167200000000, 0.0119410200000000, 0.0047549400000000 ] - [ -0.0114477200000000, 0.0113481400000000, 0.0050322500000000 ] - [ -0.0115484400000000, 0.0110280100000000, 0.0050421000000000 ] - [ 0.0090137100000000, -0.0075458000000000, 0.0038623500000000 ] - [ 0.0055059400000000, -0.0070747200000000, 0.0064160700000000 ] - [ 0.0086260400000000, -0.0077470900000000, 0.0038462900000000 ] - [ 0.0088209500000000, -0.0077328900000000, 0.0039189300000000 ] - [ 0.0097828400000000, 0.0094434200000000, -0.0004838800000000 ] - [ 0.0054826800000000, 0.0079424100000000, -0.0003515500000000 ] - [ 0.0073647100000000, 0.0072188600000000, -0.0016529200000000 ] - [ 0.0082616100000000, 0.0097857900000000, -0.0007681900000000 ] - [ -0.0029660500000000, -0.0039652000000000, -0.0115389200000000 ] - [ -0.0035182400000000, -0.0042721200000000, -0.0113427800000000 ] - [ -0.0036446000000000, -0.0043877300000000, -0.0118628300000000 ] - [ -0.0034101800000000, -0.0042203900000000, -0.0112127500000000 ]- atom: 37 displacement: [ -0.0004786055645323, 0.0000000000000000, 0.0099885402694087 ] forces: - [ -0.0006244800000000, -0.0005261100000000, 0.0004603900000000 ] - [ -0.0008767400000000, -0.0008178100000000, -0.0000331900000000 ] - [ -0.0007407200000000, -0.0004366900000000, 0.0003644800000000 ] - [ -0.0009582600000000, 0.0006742500000000, 0.0005253500000000 ] - [ 0.0017262200000000, -0.0007724200000000, -0.0006807600000000 ] - [ 0.0003033400000000, -0.0007029000000000, -0.0012184100000000 ] - [ 0.0007645500000000, -0.0004521200000000, -0.0004731300000000 ] - [ 0.0007108300000000, -0.0003899100000000, -0.0004981100000000 ] - [ -0.0043112500000000, -0.0111640800000000, -0.0071688300000000 ] - [ -0.0178430700000000, -0.0180333600000000, 0.0051241500000000 ] - [ -0.0050546700000000, -0.0105741900000000, -0.0078808400000000 ] - [ -0.0046838300000000, -0.0101462600000000, -0.0076410100000000 ] - [ 0.0047234100000000, -0.0107574900000000, 0.0083171000000000 ] - [ 0.0048948000000000, -0.0092335800000000, 0.0079115300000000 ] - [ 0.0048525800000000, -0.0126097500000000, 0.0077810200000000 ] - [ 0.0052742700000000, -0.0115814700000000, 0.0083210600000000 ] - [ -0.0158035700000000, -0.0086400700000000, 0.0076306100000000 ] - [ -0.0160125700000000, -0.0085579500000000, 0.0075909200000000 ] - [ -0.0150831100000000, -0.0093926100000000, 0.0083620700000000 ] - [ -0.0155468800000000, -0.0079804800000000, 0.0117532800000000 ] - [ 0.0029899600000000, 0.0019821300000000, 0.0010270100000000 ] - [ 0.0355796100000000, -0.0104151500000000, 0.0382073400000000 ] - [ 0.0030936400000000, 0.0020522000000000, 0.0013076500000000 ] - [ 0.0031726400000000, 0.0021719300000000, 0.0013865000000000 ] - [ -0.0034510200000000, 0.0019026700000000, -0.0028728000000000 ] - [ -0.0029466700000000, 0.0022491700000000, -0.0019431500000000 ] - [ -0.0023155600000000, 0.0021882200000000, -0.0018330800000000 ] - [ -0.0032135800000000, 0.0023990800000000, -0.0012087800000000 ] - [ 0.0155364000000000, -0.0084325000000000, -0.0068447400000000 ] - [ 0.0182326000000000, -0.0083157200000000, -0.0070425600000000 ] - [ 0.0161307000000000, -0.0090335800000000, -0.0083617200000000 ] - [ 0.0157819000000000, -0.0085365200000000, -0.0076054200000000 ] - [ -0.0081708600000000, 0.0095256900000000, 0.0008467500000000 ] - [ -0.0079752700000000, 0.0093993900000000, 0.0008855700000000 ] - [ -0.0083866900000000, 0.0097841500000000, 0.0007448100000000 ] - [ -0.0115932100000000, 0.0120870300000000, 0.0006200400000000 ] - [ -0.0275794700000000, 0.0353577300000000, -0.0687401400000000 ] - [ 0.0016402500000000, 0.0085062300000000, 0.0050952500000000 ] - [ 0.0016689100000000, 0.0083596700000000, 0.0052520200000000 ] - [ 0.0016486700000000, 0.0083431300000000, 0.0051492300000000 ] - [ 0.0022341700000000, -0.0001829800000000, -0.0037741800000000 ] - [ 0.0022215500000000, -0.0001920500000000, -0.0038305800000000 ] - [ 0.0022538100000000, -0.0001246000000000, -0.0037954100000000 ] - [ 0.0086917000000000, -0.0067280700000000, 0.0047228500000000 ] - [ -0.0022789500000000, -0.0001322700000000, 0.0051916100000000 ] - [ -0.0024126100000000, -0.0001256800000000, 0.0042999900000000 ] - [ -0.0026481300000000, -0.0003496600000000, 0.0041606100000000 ] - [ -0.0022056900000000, -0.0001995000000000, 0.0038939800000000 ] - [ 0.0029856300000000, -0.0037110200000000, 0.0111068900000000 ] - [ 0.0123701100000000, -0.0028670000000000, 0.0104830800000000 ] - [ 0.0034877300000000, -0.0040359400000000, 0.0113232200000000 ] - [ 0.0034380600000000, -0.0040624700000000, 0.0112498900000000 ] - [ -0.0018520100000000, 0.0082953900000000, -0.0050122300000000 ] - [ -0.0008295400000000, 0.0079954700000000, -0.0040545400000000 ] - [ -0.0014928200000000, 0.0083913300000000, -0.0049935400000000 ] - [ -0.0028381200000000, 0.0087738900000000, -0.0041521700000000 ] - [ 0.0115253500000000, 0.0114699300000000, -0.0049695600000000 ] - [ 0.0118008100000000, 0.0112456600000000, -0.0052228100000000 ] - [ 0.0111029200000000, 0.0116136600000000, -0.0054103300000000 ] - [ 0.0115206300000000, 0.0109361800000000, -0.0058936000000000 ] - [ -0.0088180300000000, -0.0075718200000000, -0.0040604900000000 ] - [ -0.0086449400000000, -0.0076221400000000, -0.0042145700000000 ] - [ -0.0102344500000000, -0.0080636900000000, -0.0043080600000000 ] - [ -0.0079272400000000, -0.0082697800000000, -0.0050901200000000 ] - [ -0.0108803700000000, 0.0101844300000000, 0.0103122200000000 ] - [ -0.0121351800000000, 0.0118362100000000, 0.0047838300000000 ] - [ -0.0118006900000000, 0.0116090500000000, 0.0050116100000000 ] - [ -0.0114907600000000, 0.0112853200000000, 0.0050785900000000 ] - [ 0.0089320400000000, -0.0074127300000000, 0.0040569000000000 ] - [ 0.0050025100000000, -0.0074503300000000, 0.0070580800000000 ] - [ 0.0087529300000000, -0.0075140600000000, 0.0041077900000000 ] - [ 0.0087130500000000, -0.0076184600000000, 0.0039884800000000 ] - [ 0.0094052200000000, 0.0082169200000000, 0.0003464200000000 ] - [ 0.0056525100000000, 0.0080726800000000, -0.0004006000000000 ] - [ 0.0085136000000000, 0.0113254900000000, -0.0002564500000000 ] - [ 0.0081862400000000, 0.0096685400000000, -0.0008415300000000 ] - [ -0.0034924200000000, -0.0039084600000000, -0.0107204100000000 ] - [ -0.0035252600000000, -0.0041659800000000, -0.0112133600000000 ] - [ -0.0034644900000000, -0.0036802200000000, -0.0103378000000000 ] - [ -0.0033726800000000, -0.0044111800000000, -0.0112411700000000 ]- atom: 37 displacement: [ 0.0004786055645323, 0.0000000000000000, -0.0099885402694087 ] forces: - [ -0.0008335100000000, -0.0004335200000000, 0.0004942000000000 ] - [ -0.0005791300000000, -0.0001416700000000, 0.0009873300000000 ] - [ -0.0007147000000000, -0.0005218900000000, 0.0005908000000000 ] - [ -0.0004959400000000, -0.0016356800000000, 0.0004269700000000 ] - [ -0.0002510200000000, -0.0001782000000000, -0.0002951800000000 ] - [ 0.0011521400000000, -0.0002584300000000, 0.0002597400000000 ] - [ 0.0006888900000000, -0.0005098000000000, -0.0004842300000000 ] - [ 0.0007432100000000, -0.0005715300000000, -0.0004576400000000 ] - [ -0.0052727500000000, -0.0102820600000000, -0.0085537700000000 ] - [ 0.0076503900000000, -0.0037783800000000, -0.0204572900000000 ] - [ -0.0045269700000000, -0.0108673000000000, -0.0078448200000000 ] - [ -0.0048962500000000, -0.0112929200000000, -0.0080824100000000 ] - [ 0.0048724200000000, -0.0106750000000000, 0.0074136400000000 ] - [ 0.0046851800000000, -0.0122045600000000, 0.0078137900000000 ] - [ 0.0047417900000000, -0.0087828300000000, 0.0079781700000000 ] - [ 0.0043204200000000, -0.0098694600000000, 0.0074137800000000 ] - [ -0.0160047100000000, -0.0088770400000000, 0.0077323700000000 ] - [ -0.0157973200000000, -0.0089572600000000, 0.0077683800000000 ] - [ -0.0167269600000000, -0.0081213600000000, 0.0069965100000000 ] - [ -0.0162254400000000, -0.0095434500000000, 0.0036665800000000 ] - [ 0.0030703800000000, 0.0021481200000000, 0.0017381800000000 ] - [ -0.0308505000000000, 0.0149614300000000, -0.0361550800000000 ] - [ 0.0029661800000000, 0.0020696000000000, 0.0014541700000000 ] - [ 0.0028880700000000, 0.0019502200000000, 0.0013752000000000 ] - [ -0.0026050300000000, 0.0022007400000000, 0.0001004600000000 ] - [ -0.0031113300000000, 0.0018703700000000, -0.0008224600000000 ] - [ -0.0037407300000000, 0.0019326800000000, -0.0009291500000000 ] - [ -0.0028469900000000, 0.0017192700000000, -0.0015567800000000 ] - [ 0.0162990100000000, -0.0091257900000000, -0.0085119200000000 ] - [ 0.0135800900000000, -0.0092001900000000, -0.0083155500000000 ] - [ 0.0156756500000000, -0.0084834900000000, -0.0069980000000000 ] - [ 0.0160243700000000, -0.0089813400000000, -0.0077559200000000 ] - [ -0.0081642800000000, 0.0096779200000000, 0.0009133000000000 ] - [ -0.0083586300000000, 0.0098041000000000, 0.0008749900000000 ] - [ -0.0079448900000000, 0.0094199000000000, 0.0010165900000000 ] - [ -0.0048168400000000, 0.0071579300000000, 0.0011682900000000 ] - [ 0.0329595800000000, -0.0186895100000000, 0.0794225800000000 ] - [ 0.0017447100000000, 0.0083030900000000, 0.0053531100000000 ] - [ 0.0017156600000000, 0.0084501300000000, 0.0052007800000000 ] - [ 0.0017353400000000, 0.0084672000000000, 0.0053033800000000 ] - [ 0.0022470900000000, -0.0001697500000000, -0.0038918900000000 ] - [ 0.0022590500000000, -0.0001605100000000, -0.0038349500000000 ] - [ 0.0022281500000000, -0.0002282300000000, -0.0038703800000000 ] - [ -0.0043358100000000, 0.0065129000000000, -0.0125842500000000 ] - [ -0.0022053300000000, -0.0002219200000000, 0.0024575900000000 ] - [ -0.0020668600000000, -0.0002247000000000, 0.0033699500000000 ] - [ -0.0018326500000000, -0.0000010300000000, 0.0035060000000000 ] - [ -0.0022753300000000, -0.0001512000000000, 0.0037768100000000 ] - [ 0.0040063800000000, -0.0042816500000000, 0.0114713600000000 ] - [ -0.0054057100000000, -0.0051207400000000, 0.0121408900000000 ] - [ 0.0035081900000000, -0.0039505900000000, 0.0112508600000000 ] - [ 0.0035561000000000, -0.0039233500000000, 0.0113232800000000 ] - [ -0.0015329800000000, 0.0085142900000000, -0.0054398400000000 ] - [ -0.0025527300000000, 0.0088172800000000, -0.0063970300000000 ] - [ -0.0018937200000000, 0.0084230000000000, -0.0054559300000000 ] - [ -0.0005494100000000, 0.0080352200000000, -0.0063023300000000 ] - [ 0.0117629000000000, 0.0117039200000000, -0.0051038100000000 ] - [ 0.0114881900000000, 0.0119298800000000, -0.0048537300000000 ] - [ 0.0121863000000000, 0.0115610400000000, -0.0046651100000000 ] - [ 0.0117629600000000, 0.0122294800000000, -0.0041899300000000 ] - [ -0.0087348600000000, -0.0074807500000000, -0.0039168200000000 ] - [ -0.0089073100000000, -0.0074307900000000, -0.0037625300000000 ] - [ -0.0073114200000000, -0.0069896400000000, -0.0036615900000000 ] - [ -0.0096037400000000, -0.0068004400000000, -0.0028978200000000 ] - [ -0.0123907700000000, 0.0129804600000000, -0.0001421300000000 ] - [ -0.0111537300000000, 0.0113389300000000, 0.0052903200000000 ] - [ -0.0114871800000000, 0.0115632600000000, 0.0050633600000000 ] - [ -0.0117957000000000, 0.0118884200000000, 0.0049962800000000 ] - [ 0.0086188200000000, -0.0076331000000000, 0.0039203100000000 ] - [ 0.0125355100000000, -0.0075973600000000, 0.0009407100000000 ] - [ 0.0087992100000000, -0.0075387000000000, 0.0038693100000000 ] - [ 0.0088393300000000, -0.0074339900000000, 0.0039880700000000 ] - [ 0.0069538400000000, 0.0109351100000000, -0.0020764200000000 ] - [ 0.0106825800000000, 0.0111258700000000, -0.0013651500000000 ] - [ 0.0078213300000000, 0.0078776100000000, -0.0015067000000000 ] - [ 0.0081499500000000, 0.0095359700000000, -0.0009168300000000 ] - [ -0.0035017000000000, -0.0040828500000000, -0.0118508200000000 ] - [ -0.0034704700000000, -0.0038190900000000, -0.0113601200000000 ] - [ -0.0035283700000000, -0.0043054700000000, -0.0122304700000000 ] - [ -0.0036196900000000, -0.0035768300000000, -0.0113316100000000 ]- atom: 41 displacement: [ 0.0099993423245121, 0.0000000000000000, 0.0001146868659489 ] forces: - [ 0.0002351700000000, -0.0017686100000000, -0.0001046900000000 ] - [ -0.0008985600000000, -0.0005425900000000, 0.0005104900000000 ] - [ -0.0004797400000000, -0.0006332800000000, 0.0002626600000000 ] - [ -0.0008588000000000, -0.0004381300000000, 0.0004738300000000 ] - [ 0.0007149000000000, -0.0004769600000000, -0.0004804500000000 ] - [ 0.0007151200000000, -0.0005160300000000, -0.0005074200000000 ] - [ -0.0006548400000000, -0.0008010600000000, -0.0008622700000000 ] - [ 0.0060079500000000, -0.0021785300000000, 0.0006704500000000 ] - [ -0.0046057400000000, -0.0106075400000000, -0.0075178700000000 ] - [ -0.0051287600000000, -0.0107580600000000, -0.0078904400000000 ] - [ 0.0000679500000000, -0.0097258900000000, -0.0056855300000000 ] - [ -0.0052834500000000, -0.0107432100000000, -0.0079380300000000 ] - [ 0.0037759900000000, -0.0105758300000000, 0.0079814300000000 ] - [ 0.0053138400000000, -0.0112168600000000, 0.0079043600000000 ] - [ 0.0046129500000000, -0.0109491900000000, 0.0077855900000000 ] - [ 0.0052110100000000, -0.0106693900000000, 0.0081925300000000 ] - [ -0.0151164000000000, -0.0053134600000000, 0.0055596500000000 ] - [ -0.0169783700000000, -0.0083133800000000, 0.0072686000000000 ] - [ -0.0157576800000000, -0.0087883000000000, 0.0077831100000000 ] - [ -0.0161013100000000, -0.0087621100000000, 0.0076067400000000 ] - [ 0.0032024700000000, 0.0020512400000000, 0.0011553900000000 ] - [ 0.0029471600000000, 0.0020842400000000, 0.0013174000000000 ] - [ 0.0330470300000000, 0.0144583200000000, -0.0318382400000000 ] - [ 0.0026876400000000, 0.0020341900000000, 0.0013389100000000 ] - [ -0.0030741200000000, 0.0020084800000000, -0.0011753600000000 ] - [ -0.0028361900000000, 0.0020730800000000, -0.0009788800000000 ] - [ -0.0030913600000000, 0.0018825500000000, -0.0014444700000000 ] - [ -0.0031730300000000, 0.0025315600000000, 0.0002103200000000 ] - [ 0.0160579000000000, -0.0085953600000000, -0.0075022700000000 ] - [ 0.0158633400000000, -0.0089820300000000, -0.0076689200000000 ] - [ 0.0158046100000000, -0.0081391200000000, -0.0071215200000000 ] - [ 0.0157712500000000, -0.0087403600000000, -0.0078111200000000 ] - [ -0.0078171500000000, 0.0093151500000000, -0.0008023600000000 ] - [ -0.0080013900000000, 0.0094355000000000, 0.0009865700000000 ] - [ -0.0081994300000000, 0.0095156500000000, 0.0008917100000000 ] - [ -0.0080716200000000, 0.0095204000000000, 0.0009116800000000 ] - [ 0.0018202700000000, 0.0084752700000000, 0.0052165400000000 ] - [ 0.0016111900000000, 0.0083663700000000, 0.0051926900000000 ] - [ 0.0019714700000000, 0.0084672200000000, 0.0052438300000000 ] - [ -0.0035556100000000, 0.0057398300000000, 0.0115770800000000 ] - [ -0.0334289200000000, -0.0134897800000000, 0.0341274200000000 ] - [ 0.0024303200000000, -0.0001928600000000, -0.0038333500000000 ] - [ 0.0021235100000000, -0.0002120600000000, -0.0036924700000000 ] - [ 0.0022679900000000, -0.0002039300000000, -0.0037929800000000 ] - [ -0.0021657100000000, -0.0002374500000000, 0.0037987900000000 ] - [ -0.0020185200000000, 0.0003354600000000, 0.0036141900000000 ] - [ -0.0021652300000000, -0.0001228800000000, 0.0037576700000000 ] - [ -0.0020127100000000, -0.0012290500000000, 0.0028095600000000 ] - [ 0.0034233200000000, -0.0039380100000000, 0.0112777800000000 ] - [ 0.0035972900000000, -0.0039824900000000, 0.0113301500000000 ] - [ 0.0023336400000000, 0.0002617100000000, 0.0026459800000000 ] - [ 0.0038344400000000, -0.0039615500000000, 0.0115241800000000 ] - [ -0.0015314700000000, 0.0085294300000000, -0.0052416400000000 ] - [ -0.0015066200000000, 0.0082489300000000, -0.0053744400000000 ] - [ -0.0018906700000000, 0.0085383500000000, -0.0056318000000000 ] - [ -0.0016659100000000, 0.0084234700000000, -0.0051785400000000 ] - [ 0.0106625100000000, 0.0105602700000000, -0.0052954700000000 ] - [ 0.0122825000000000, 0.0116269600000000, -0.0046757600000000 ] - [ 0.0114754400000000, 0.0117628400000000, -0.0052171200000000 ] - [ 0.0117654900000000, 0.0115888700000000, -0.0049752700000000 ] - [ -0.0085886100000000, -0.0079187300000000, -0.0054851400000000 ] - [ -0.0080370300000000, -0.0078728000000000, -0.0034050100000000 ] - [ -0.0088915500000000, -0.0073381700000000, -0.0040005000000000 ] - [ -0.0086678100000000, -0.0075648400000000, -0.0040145400000000 ] - [ -0.0115484100000000, 0.0115154300000000, 0.0050268100000000 ] - [ -0.0118284500000000, 0.0117445900000000, 0.0049308700000000 ] - [ -0.0115437300000000, 0.0116161700000000, 0.0050438200000000 ] - [ -0.0123004900000000, 0.0105787300000000, 0.0041200600000000 ] - [ 0.0087259100000000, -0.0075680000000000, 0.0039080500000000 ] - [ 0.0088734500000000, -0.0074785900000000, 0.0039133800000000 ] - [ 0.0095992900000000, -0.0066018300000000, 0.0049194700000000 ] - [ 0.0087533200000000, -0.0075627400000000, 0.0038388700000000 ] - [ 0.0081798000000000, 0.0095895800000000, -0.0009165700000000 ] - [ 0.0082276000000000, 0.0097786000000000, -0.0009815500000000 ] - [ 0.0081517000000000, 0.0097848800000000, -0.0007458200000000 ] - [ 0.0083011200000000, 0.0093165000000000, -0.0011766300000000 ] - [ -0.0026203100000000, -0.0043495600000000, -0.0107018300000000 ] - [ -0.0034511400000000, -0.0035400200000000, -0.0119823200000000 ] - [ -0.0034786700000000, -0.0038988600000000, -0.0112578700000000 ] - [ -0.0034223300000000, -0.0042603200000000, -0.0117221400000000 ]- atom: 41 displacement: [ -0.0099993423245121, 0.0000000000000000, -0.0001146868659489 ] forces: - [ -0.0016734500000000, 0.0008254800000000, 0.0010549900000000 ] - [ -0.0005599100000000, -0.0004146400000000, 0.0004439600000000 ] - [ -0.0009767700000000, -0.0003274400000000, 0.0006901300000000 ] - [ -0.0005976400000000, -0.0005190100000000, 0.0004799100000000 ] - [ 0.0007415300000000, -0.0004817100000000, -0.0004733100000000 ] - [ 0.0007408800000000, -0.0004447000000000, -0.0004468500000000 ] - [ 0.0021024000000000, -0.0001603400000000, -0.0000881100000000 ] - [ -0.0042347000000000, 0.0011092600000000, -0.0016034400000000 ] - [ -0.0050041000000000, -0.0108832500000000, -0.0081389500000000 ] - [ -0.0044872600000000, -0.0107281300000000, -0.0077719800000000 ] - [ -0.0096834300000000, -0.0117812000000000, -0.0099613900000000 ] - [ -0.0043336000000000, -0.0107421900000000, -0.0077254700000000 ] - [ 0.0058329000000000, -0.0109105400000000, 0.0076665000000000 ] - [ 0.0042955400000000, -0.0102584500000000, 0.0077700100000000 ] - [ 0.0049977600000000, -0.0105397600000000, 0.0078769100000000 ] - [ 0.0044028000000000, -0.0108209700000000, 0.0074718500000000 ] - [ -0.0167302000000000, -0.0121234600000000, 0.0097565500000000 ] - [ -0.0148768200000000, -0.0091635200000000, 0.0080348200000000 ] - [ -0.0160870400000000, -0.0086931200000000, 0.0075253500000000 ] - [ -0.0157445100000000, -0.0087200200000000, 0.0076992300000000 ] - [ 0.0028526000000000, 0.0020821400000000, 0.0015192600000000 ] - [ 0.0031090100000000, 0.0020508200000000, 0.0013574300000000 ] - [ -0.0265964900000000, -0.0102532400000000, 0.0342960700000000 ] - [ 0.0033656400000000, 0.0021015600000000, 0.0013369200000000 ] - [ -0.0029886900000000, 0.0021393400000000, -0.0014959500000000 ] - [ -0.0032397400000000, 0.0020678300000000, -0.0017027400000000 ] - [ -0.0029652300000000, 0.0022502300000000, -0.0012328600000000 ] - [ -0.0028839800000000, 0.0016060900000000, -0.0028782600000000 ] - [ 0.0157903300000000, -0.0088815500000000, -0.0078056000000000 ] - [ 0.0159782200000000, -0.0085030600000000, -0.0076369500000000 ] - [ 0.0160361300000000, -0.0093412400000000, -0.0081877200000000 ] - [ 0.0160717500000000, -0.0087366300000000, -0.0074950700000000 ] - [ -0.0085004300000000, 0.0098644000000000, 0.0025567200000000 ] - [ -0.0083202700000000, 0.0097459000000000, 0.0007795000000000 ] - [ -0.0081248600000000, 0.0096706700000000, 0.0008724200000000 ] - [ -0.0082512600000000, 0.0096626300000000, 0.0008531800000000 ] - [ 0.0015825100000000, 0.0083591900000000, 0.0052110100000000 ] - [ 0.0017924300000000, 0.0084687300000000, 0.0052337700000000 ] - [ 0.0014335200000000, 0.0083677700000000, 0.0051849000000000 ] - [ 0.0069658300000000, 0.0110977000000000, -0.0011634200000000 ] - [ 0.0371487200000000, 0.0131491500000000, -0.0415415700000000 ] - [ 0.0020326800000000, -0.0001916100000000, -0.0037682300000000 ] - [ 0.0023389800000000, -0.0001717700000000, -0.0039081300000000 ] - [ 0.0021927700000000, -0.0001811300000000, -0.0038070300000000 ] - [ -0.0022948600000000, -0.0001501200000000, 0.0038018000000000 ] - [ -0.0024373000000000, -0.0007126400000000, 0.0039870800000000 ] - [ -0.0022953800000000, -0.0002604900000000, 0.0038445400000000 ] - [ -0.0024501400000000, 0.0008366700000000, 0.0047872400000000 ] - [ 0.0035956900000000, -0.0040177600000000, 0.0112782100000000 ] - [ 0.0034209900000000, -0.0039743900000000, 0.0112261100000000 ] - [ 0.0047069000000000, -0.0082606200000000, 0.0199487900000000 ] - [ 0.0031856100000000, -0.0039960600000000, 0.0110345400000000 ] - [ -0.0018518500000000, 0.0083206600000000, -0.0052084000000000 ] - [ -0.0018906100000000, 0.0085827500000000, -0.0050502800000000 ] - [ -0.0015138800000000, 0.0082966400000000, -0.0047985700000000 ] - [ -0.0017342300000000, 0.0084109100000000, -0.0052476800000000 ] - [ 0.0126379600000000, 0.0126029000000000, -0.0047699400000000 ] - [ 0.0110301000000000, 0.0115474500000000, -0.0053771200000000 ] - [ 0.0118288900000000, 0.0114134600000000, -0.0048400500000000 ] - [ 0.0115399700000000, 0.0115836500000000, -0.0050815200000000 ] - [ -0.0089710900000000, -0.0071437400000000, -0.0024390700000000 ] - [ -0.0095115000000000, -0.0071905300000000, -0.0045362800000000 ] - [ -0.0086658500000000, -0.0077204300000000, -0.0039461400000000 ] - [ -0.0088893000000000, -0.0074946100000000, -0.0039311600000000 ] - [ -0.0117558900000000, 0.0116574000000000, 0.0050315100000000 ] - [ -0.0114775000000000, 0.0114320000000000, 0.0051262300000000 ] - [ -0.0117581400000000, 0.0115577400000000, 0.0050158500000000 ] - [ -0.0110032900000000, 0.0125935700000000, 0.0059383600000000 ] - [ 0.0088289800000000, -0.0074928000000000, 0.0040359100000000 ] - [ 0.0086861500000000, -0.0075795500000000, 0.0040318900000000 ] - [ 0.0079550300000000, -0.0084670200000000, 0.0030132700000000 ] - [ 0.0088044200000000, -0.0074973200000000, 0.0041049500000000 ] - [ 0.0081429600000000, 0.0095938500000000, -0.0008442900000000 ] - [ 0.0080991500000000, 0.0094057600000000, -0.0007852800000000 ] - [ 0.0081735100000000, 0.0093993200000000, -0.0010218700000000 ] - [ 0.0080214000000000, 0.0098666000000000, -0.0005937900000000 ] - [ -0.0044019200000000, -0.0036118600000000, -0.0118637400000000 ] - [ -0.0035662800000000, -0.0044216600000000, -0.0105755600000000 ] - [ -0.0035384400000000, -0.0040573000000000, -0.0112972900000000 ] - [ -0.0035947800000000, -0.0036986700000000, -0.0108366300000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013711500000000, 0.0005814000000000, 0.0012053100000000 ] - [ -0.0007818000000000, -0.0004740500000000, 0.0004287100000000 ] - [ -0.0008117900000000, -0.0011030500000000, 0.0001991100000000 ] - [ -0.0006880800000000, -0.0004976900000000, 0.0005146200000000 ] - [ 0.0007277600000000, -0.0006374900000000, -0.0005049000000000 ] - [ 0.0006801300000000, -0.0007663100000000, -0.0004831300000000 ] - [ 0.0008075400000000, 0.0002625000000000, -0.0007776500000000 ] - [ -0.0017992700000000, 0.0007842600000000, -0.0010342800000000 ] - [ -0.0048922200000000, -0.0114137000000000, -0.0079384100000000 ] - [ -0.0047982400000000, -0.0111667800000000, -0.0076730100000000 ] - [ -0.0045681000000000, -0.0105615800000000, -0.0030522700000000 ] - [ -0.0048148800000000, -0.0104785800000000, -0.0078555300000000 ] - [ 0.0054892200000000, -0.0104056100000000, 0.0080239500000000 ] - [ 0.0042881800000000, -0.0092004600000000, 0.0079591000000000 ] - [ 0.0046492300000000, -0.0116712200000000, 0.0079046300000000 ] - [ 0.0048946200000000, -0.0111588200000000, 0.0077162600000000 ] - [ -0.0156160400000000, -0.0095564900000000, 0.0077387800000000 ] - [ -0.0160268500000000, -0.0082528400000000, 0.0075441000000000 ] - [ -0.0158281200000000, -0.0091456300000000, 0.0078661100000000 ] - [ -0.0158866800000000, -0.0089110600000000, 0.0077351200000000 ] - [ 0.0029170400000000, 0.0017208900000000, 0.0014074400000000 ] - [ 0.0029433100000000, 0.0018762300000000, 0.0014010100000000 ] - [ 0.0160263600000000, 0.0457726500000000, -0.0548840300000000 ] - [ 0.0030331000000000, 0.0024075900000000, 0.0011465700000000 ] - [ -0.0027316100000000, 0.0013376400000000, -0.0017693100000000 ] - [ -0.0030681000000000, 0.0023437000000000, 0.0001352300000000 ] - [ -0.0029122400000000, 0.0018101200000000, -0.0016886800000000 ] - [ -0.0028712400000000, 0.0017969800000000, -0.0027754200000000 ] - [ 0.0160615200000000, -0.0090307300000000, -0.0077185100000000 ] - [ 0.0159142000000000, -0.0089918200000000, -0.0075460300000000 ] - [ 0.0158689300000000, -0.0080916200000000, -0.0066664500000000 ] - [ 0.0161525100000000, -0.0087433700000000, -0.0081397200000000 ] - [ -0.0082584400000000, 0.0089223300000000, 0.0013993600000000 ] - [ -0.0080105500000000, 0.0092991800000000, 0.0009183100000000 ] - [ -0.0082594400000000, 0.0099324900000000, 0.0008226500000000 ] - [ -0.0082953000000000, 0.0098515500000000, 0.0008593200000000 ] - [ 0.0017673300000000, 0.0085657200000000, 0.0052207600000000 ] - [ 0.0017086800000000, 0.0085730600000000, 0.0052090200000000 ] - [ 0.0016691000000000, 0.0082837900000000, 0.0052750400000000 ] - [ 0.0024295900000000, 0.0089227600000000, -0.0013510900000000 ] - [ -0.0116470500000000, -0.0511082100000000, 0.0621621100000000 ] - [ 0.0022436300000000, -0.0003265200000000, -0.0037574300000000 ] - [ 0.0022256300000000, -0.0000028900000000, -0.0038755300000000 ] - [ 0.0022348300000000, -0.0000904100000000, -0.0038597100000000 ] - [ -0.0023151800000000, -0.0000500200000000, 0.0038877500000000 ] - [ -0.0012004400000000, 0.0007823800000000, 0.0033011300000000 ] - [ -0.0022013400000000, -0.0000493300000000, 0.0038468300000000 ] - [ -0.0027781700000000, 0.0007685600000000, 0.0048462800000000 ] - [ 0.0036220800000000, -0.0036546400000000, 0.0113537900000000 ] - [ 0.0035389400000000, -0.0038091000000000, 0.0112639900000000 ] - [ 0.0068541100000000, -0.0016091400000000, 0.0012988100000000 ] - [ 0.0034186100000000, -0.0042019300000000, 0.0112902500000000 ] - [ -0.0016229800000000, 0.0081934700000000, -0.0052598400000000 ] - [ -0.0022042400000000, 0.0087478900000000, -0.0052984200000000 ] - [ -0.0018145500000000, 0.0084669000000000, -0.0050555600000000 ] - [ -0.0016932000000000, 0.0084395100000000, -0.0051993900000000 ] - [ 0.0116959100000000, 0.0115643900000000, -0.0033583400000000 ] - [ 0.0115211600000000, 0.0115063000000000, -0.0051771300000000 ] - [ 0.0116942800000000, 0.0116167800000000, -0.0051474900000000 ] - [ 0.0116819000000000, 0.0116992000000000, -0.0050776600000000 ] - [ -0.0094549500000000, -0.0078007400000000, -0.0025512000000000 ] - [ -0.0087741800000000, -0.0078404700000000, -0.0039378000000000 ] - [ -0.0088746000000000, -0.0072247100000000, -0.0040634300000000 ] - [ -0.0088185800000000, -0.0074825600000000, -0.0039704500000000 ] - [ -0.0117989400000000, 0.0120354100000000, 0.0049643700000000 ] - [ -0.0116524300000000, 0.0118317400000000, 0.0050207000000000 ] - [ -0.0114854000000000, 0.0112594600000000, 0.0050299300000000 ] - [ -0.0126669300000000, 0.0110143400000000, 0.0042820300000000 ] - [ 0.0087902300000000, -0.0073612300000000, 0.0038764000000000 ] - [ 0.0088456600000000, -0.0074090300000000, 0.0038484900000000 ] - [ 0.0097875700000000, -0.0070492900000000, 0.0038895900000000 ] - [ 0.0085698300000000, -0.0075939900000000, 0.0041258200000000 ] - [ 0.0081577000000000, 0.0096173600000000, -0.0008771100000000 ] - [ 0.0080863900000000, 0.0094359100000000, -0.0010503200000000 ] - [ 0.0087412000000000, 0.0101975200000000, -0.0010295400000000 ] - [ 0.0082261100000000, 0.0095341300000000, -0.0008537300000000 ] - [ -0.0042273800000000, -0.0033574800000000, -0.0117923900000000 ] - [ -0.0032562600000000, -0.0038619800000000, -0.0116934700000000 ] - [ -0.0034916400000000, -0.0039158300000000, -0.0112507500000000 ] - [ -0.0036955400000000, -0.0036976800000000, -0.0109236200000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001549300000000, -0.0014107500000000, -0.0002393900000000 ] - [ -0.0006808500000000, -0.0004843000000000, 0.0005260700000000 ] - [ -0.0006509300000000, 0.0001428800000000, 0.0007580200000000 ] - [ -0.0007734000000000, -0.0004612700000000, 0.0004416000000000 ] - [ 0.0007345800000000, -0.0003238800000000, -0.0004514200000000 ] - [ 0.0007824700000000, -0.0001958500000000, -0.0004735200000000 ] - [ 0.0006490500000000, -0.0012209700000000, -0.0001788100000000 ] - [ 0.0032699200000000, -0.0017142500000000, 0.0000727700000000 ] - [ -0.0046970800000000, -0.0100442700000000, -0.0077781800000000 ] - [ -0.0047901700000000, -0.0102886100000000, -0.0080425900000000 ] - [ -0.0050337800000000, -0.0108991000000000, -0.0126649200000000 ] - [ -0.0047725300000000, -0.0109716000000000, -0.0078647500000000 ] - [ 0.0041001900000000, -0.0110436400000000, 0.0076947000000000 ] - [ 0.0053002700000000, -0.0122482300000000, 0.0077617200000000 ] - [ 0.0049393600000000, -0.0097845200000000, 0.0078130000000000 ] - [ 0.0046944200000000, -0.0102995500000000, 0.0080004800000000 ] - [ -0.0162046400000000, -0.0079116200000000, 0.0075577100000000 ] - [ -0.0157953900000000, -0.0092530600000000, 0.0077968000000000 ] - [ -0.0159961900000000, -0.0083652500000000, 0.0074763200000000 ] - [ -0.0159345300000000, -0.0085984100000000, 0.0076069000000000 ] - [ 0.0031376800000000, 0.0023990000000000, 0.0013280900000000 ] - [ 0.0031117300000000, 0.0022447600000000, 0.0013343000000000 ] - [ -0.0102368900000000, -0.0414955000000000, 0.0586318600000000 ] - [ 0.0030233300000000, 0.0017164200000000, 0.0015891500000000 ] - [ -0.0033237000000000, 0.0027781400000000, -0.0009713100000000 ] - [ -0.0029785500000000, 0.0017758100000000, -0.0028649000000000 ] - [ -0.0031426000000000, 0.0023096800000000, -0.0010456400000000 ] - [ -0.0031804800000000, 0.0023206900000000, 0.0000398500000000 ] - [ 0.0157621600000000, -0.0084781200000000, -0.0076213000000000 ] - [ 0.0159076400000000, -0.0085188300000000, -0.0077906800000000 ] - [ 0.0159361500000000, -0.0094190600000000, -0.0086878100000000 ] - [ 0.0156746500000000, -0.0087701700000000, -0.0071962500000000 ] - [ -0.0080699600000000, 0.0102779400000000, 0.0003425700000000 ] - [ -0.0083297000000000, 0.0099018000000000, 0.0008359200000000 ] - [ -0.0080822700000000, 0.0092722400000000, 0.0009309500000000 ] - [ -0.0080467200000000, 0.0093524300000000, 0.0008944200000000 ] - [ 0.0016120000000000, 0.0082511600000000, 0.0052108500000000 ] - [ 0.0016709300000000, 0.0082437300000000, 0.0052230000000000 ] - [ 0.0017093600000000, 0.0085308000000000, 0.0051568100000000 ] - [ 0.0009733400000000, 0.0079166000000000, 0.0118186400000000 ] - [ 0.0165056300000000, 0.0504375700000000, -0.0709506100000000 ] - [ 0.0022243000000000, -0.0000413600000000, -0.0038923800000000 ] - [ 0.0022425100000000, -0.0003629300000000, -0.0037747000000000 ] - [ 0.0022328100000000, -0.0002755600000000, -0.0037911000000000 ] - [ -0.0021530700000000, -0.0003165200000000, 0.0037648200000000 ] - [ -0.0032554600000000, -0.0011317600000000, 0.0043469500000000 ] - [ -0.0022653400000000, -0.0003158200000000, 0.0038042300000000 ] - [ -0.0016840000000000, -0.0011453200000000, 0.0028033100000000 ] - [ 0.0033788100000000, -0.0043239900000000, 0.0112029600000000 ] - [ 0.0034607400000000, -0.0041707800000000, 0.0112907300000000 ] - [ 0.0000657600000000, -0.0064018400000000, 0.0213598600000000 ] - [ 0.0035797200000000, -0.0037806700000000, 0.0112648500000000 ] - [ -0.0017622400000000, 0.0086248400000000, -0.0051613400000000 ] - [ -0.0011805800000000, 0.0080717900000000, -0.0051347200000000 ] - [ -0.0015660800000000, 0.0083517500000000, -0.0053767100000000 ] - [ -0.0016848000000000, 0.0083781300000000, -0.0052316100000000 ] - [ 0.0115954700000000, 0.0116168500000000, -0.0067037500000000 ] - [ 0.0117620500000000, 0.0116669900000000, -0.0049149500000000 ] - [ 0.0115908400000000, 0.0115603800000000, -0.0049429200000000 ] - [ 0.0116021500000000, 0.0114750400000000, -0.0050137700000000 ] - [ -0.0081091300000000, -0.0072580900000000, -0.0054265300000000 ] - [ -0.0087823600000000, -0.0072126000000000, -0.0040544600000000 ] - [ -0.0086804200000000, -0.0078250000000000, -0.0039280800000000 ] - [ -0.0087385500000000, -0.0075680100000000, -0.0040212900000000 ] - [ -0.0114866400000000, 0.0111399800000000, 0.0051268800000000 ] - [ -0.0116322500000000, 0.0113445200000000, 0.0050700200000000 ] - [ -0.0117973600000000, 0.0119131600000000, 0.0050635400000000 ] - [ -0.0106220500000000, 0.0121702600000000, 0.0058225400000000 ] - [ 0.0087646800000000, -0.0076888600000000, 0.0041142000000000 ] - [ 0.0087103700000000, -0.0076410500000000, 0.0041409200000000 ] - [ 0.0077594200000000, -0.0080149200000000, 0.0040880400000000 ] - [ 0.0089830200000000, -0.0074574500000000, 0.0038657300000000 ] - [ 0.0081833400000000, 0.0095847700000000, -0.0008764000000000 ] - [ 0.0082530900000000, 0.0097658200000000, -0.0007051800000000 ] - [ 0.0076016300000000, 0.0090055800000000, -0.0007253400000000 ] - [ 0.0081116600000000, 0.0096744000000000, -0.0009004800000000 ] - [ -0.0027716900000000, -0.0046214700000000, -0.0107662300000000 ] - [ -0.0037378500000000, -0.0041130100000000, -0.0108691100000000 ] - [ -0.0035078000000000, -0.0040643600000000, -0.0113048800000000 ] - [ -0.0033042900000000, -0.0042837500000000, -0.0116341000000000 ]- atom: 41 displacement: [ -0.0004786055645323, 0.0000000000000000, 0.0099885402694087 ] forces: - [ -0.0022516600000000, 0.0024010100000000, 0.0010917500000000 ] - [ -0.0005666200000000, -0.0004620100000000, 0.0005412400000000 ] - [ -0.0009316200000000, -0.0004552000000000, 0.0008120900000000 ] - [ -0.0006896600000000, -0.0004806100000000, 0.0004586300000000 ] - [ 0.0007553500000000, -0.0004486100000000, -0.0004427400000000 ] - [ 0.0007750200000000, -0.0002349400000000, -0.0004667500000000 ] - [ -0.0001372100000000, -0.0008920000000000, 0.0001766100000000 ] - [ 0.0031302200000000, -0.0017697800000000, -0.0001422800000000 ] - [ -0.0048229900000000, -0.0112126300000000, -0.0084395100000000 ] - [ -0.0046574100000000, -0.0105936500000000, -0.0079494600000000 ] - [ -0.0034418300000000, -0.0083970300000000, -0.0127070600000000 ] - [ -0.0048036300000000, -0.0108427700000000, -0.0080159500000000 ] - [ 0.0057317800000000, -0.0113062000000000, 0.0065410100000000 ] - [ 0.0036267500000000, -0.0119516700000000, 0.0057282100000000 ] - [ 0.0050298500000000, -0.0105577300000000, 0.0079391700000000 ] - [ 0.0044300400000000, -0.0102909400000000, 0.0076126400000000 ] - [ -0.0160489200000000, -0.0168251600000000, 0.0149009900000000 ] - [ -0.0155957800000000, -0.0089275300000000, 0.0077139400000000 ] - [ -0.0156128800000000, -0.0085268100000000, 0.0076684100000000 ] - [ -0.0159063700000000, -0.0086765300000000, 0.0076203700000000 ] - [ 0.0028612900000000, 0.0022095700000000, 0.0015922200000000 ] - [ 0.0031110500000000, 0.0021637300000000, 0.0013221300000000 ] - [ -0.0344811400000000, -0.0594908500000000, 0.1666774200000000 ] - [ 0.0031414600000000, 0.0018522100000000, 0.0015684000000000 ] - [ -0.0035207300000000, 0.0029631500000000, -0.0002802700000000 ] - [ -0.0029039800000000, 0.0029579200000000, -0.0035807800000000 ] - [ -0.0031524700000000, 0.0019497400000000, -0.0008429600000000 ] - [ -0.0029937000000000, 0.0015359500000000, -0.0023935800000000 ] - [ 0.0159967100000000, -0.0087569800000000, -0.0078603500000000 ] - [ 0.0159966900000000, -0.0083808500000000, -0.0078580400000000 ] - [ 0.0154642600000000, -0.0078614600000000, -0.0073645400000000 ] - [ 0.0157381300000000, -0.0088130900000000, -0.0074903300000000 ] - [ -0.0098667400000000, 0.0111029400000000, 0.0040552900000000 ] - [ -0.0082244700000000, 0.0096932300000000, 0.0008569100000000 ] - [ -0.0082254500000000, 0.0097300700000000, 0.0008290600000000 ] - [ -0.0081252200000000, 0.0095688500000000, 0.0009175800000000 ] - [ 0.0015998200000000, 0.0083425500000000, 0.0052614300000000 ] - [ 0.0017250100000000, 0.0084412300000000, 0.0052121600000000 ] - [ 0.0016719500000000, 0.0084962700000000, 0.0052423700000000 ] - [ -0.0002920600000000, 0.0040128700000000, 0.0135328100000000 ] - [ 0.0449992000000000, 0.0690578800000000, -0.1939747600000000 ] - [ 0.0021640900000000, -0.0001127500000000, -0.0038919400000000 ] - [ 0.0023206400000000, -0.0002305800000000, -0.0039406400000000 ] - [ 0.0022094400000000, -0.0002144200000000, -0.0037817800000000 ] - [ -0.0022502900000000, -0.0001989900000000, 0.0036374800000000 ] - [ -0.0032162800000000, -0.0012306000000000, 0.0045074700000000 ] - [ -0.0022081200000000, -0.0002453200000000, 0.0036398900000000 ] - [ -0.0024126100000000, 0.0003978100000000, 0.0045478400000000 ] - [ 0.0035281900000000, -0.0042022300000000, 0.0111829300000000 ] - [ 0.0034570600000000, -0.0040664400000000, 0.0112634900000000 ] - [ 0.0018003400000000, -0.0069495200000000, 0.0137486200000000 ] - [ 0.0034661100000000, -0.0038760700000000, 0.0111930500000000 ] - [ -0.0018090300000000, 0.0086255700000000, -0.0038493500000000 ] - [ -0.0012020600000000, 0.0083178000000000, -0.0047123000000000 ] - [ -0.0013328500000000, 0.0080824900000000, -0.0048420100000000 ] - [ -0.0015892800000000, 0.0085820300000000, -0.0051464700000000 ] - [ 0.0120960000000000, 0.0136858500000000, -0.0037512300000000 ] - [ 0.0115432300000000, 0.0115573800000000, -0.0049755200000000 ] - [ 0.0116506300000000, 0.0112207300000000, -0.0050091500000000 ] - [ 0.0115983800000000, 0.0116059800000000, -0.0050782900000000 ] - [ -0.0099922500000000, -0.0060578300000000, -0.0045143500000000 ] - [ -0.0089417100000000, -0.0073675300000000, -0.0040683300000000 ] - [ -0.0088633000000000, -0.0076568600000000, -0.0039186100000000 ] - [ -0.0087163300000000, -0.0075522100000000, -0.0039024800000000 ] - [ -0.0116350800000000, 0.0113690800000000, 0.0051552300000000 ] - [ -0.0114545000000000, 0.0113008700000000, 0.0052492200000000 ] - [ -0.0114978800000000, 0.0116098100000000, 0.0052031300000000 ] - [ -0.0117225700000000, 0.0127724300000000, 0.0078262300000000 ] - [ 0.0087098900000000, -0.0076065800000000, 0.0042275300000000 ] - [ 0.0087848600000000, -0.0075994900000000, 0.0041713800000000 ] - [ 0.0090904900000000, -0.0086109000000000, 0.0044485800000000 ] - [ 0.0089210300000000, -0.0074352300000000, 0.0041122600000000 ] - [ 0.0080940800000000, 0.0094953100000000, -0.0008811800000000 ] - [ 0.0081769100000000, 0.0096833400000000, -0.0004667500000000 ] - [ 0.0082822800000000, 0.0099225500000000, 0.0000175000000000 ] - [ 0.0081660500000000, 0.0097341300000000, -0.0002221300000000 ] - [ -0.0030277700000000, -0.0046548000000000, -0.0111254100000000 ] - [ -0.0037071100000000, -0.0045525700000000, -0.0099289300000000 ] - [ -0.0035218500000000, -0.0039654400000000, -0.0113153000000000 ] - [ -0.0034909200000000, -0.0039010100000000, -0.0108731500000000 ]- atom: 41 displacement: [ 0.0004786055645323, 0.0000000000000000, -0.0099885402694087 ] forces: - [ 0.0007786900000000, -0.0033349400000000, -0.0001622100000000 ] - [ -0.0008943200000000, -0.0004942700000000, 0.0004132900000000 ] - [ -0.0005346300000000, -0.0005038400000000, 0.0001440900000000 ] - [ -0.0007715700000000, -0.0004769400000000, 0.0004967600000000 ] - [ 0.0007078500000000, -0.0005097900000000, -0.0005128000000000 ] - [ 0.0006897600000000, -0.0007219000000000, -0.0004881600000000 ] - [ 0.0015821600000000, -0.0000737900000000, -0.0011345500000000 ] - [ -0.0016547900000000, 0.0008052600000000, -0.0008374600000000 ] - [ -0.0047641500000000, -0.0102320700000000, -0.0072783600000000 ] - [ -0.0049293100000000, -0.0108558300000000, -0.0077671500000000 ] - [ -0.0061275600000000, -0.0130368700000000, -0.0030085300000000 ] - [ -0.0047818500000000, -0.0106125600000000, -0.0076967400000000 ] - [ 0.0038587500000000, -0.0101534200000000, 0.0091902300000000 ] - [ 0.0059625400000000, -0.0095113300000000, 0.0099908300000000 ] - [ 0.0045554000000000, -0.0108869000000000, 0.0077769100000000 ] - [ 0.0051604200000000, -0.0111535900000000, 0.0080991600000000 ] - [ -0.0158463500000000, -0.0007615900000000, 0.0006707600000000 ] - [ -0.0162114400000000, -0.0085915700000000, 0.0076362400000000 ] - [ -0.0162092300000000, -0.0089796600000000, 0.0076710300000000 ] - [ -0.0159144000000000, -0.0088316600000000, 0.0077221100000000 ] - [ 0.0031941900000000, 0.0019146900000000, 0.0011520700000000 ] - [ 0.0029464700000000, 0.0019594300000000, 0.0014198700000000 ] - [ 0.0383751300000000, 0.0596851600000000, -0.1564476700000000 ] - [ 0.0029165100000000, 0.0022677300000000, 0.0011726200000000 ] - [ -0.0025409100000000, 0.0011592400000000, -0.0024632700000000 ] - [ -0.0031405100000000, 0.0011466400000000, 0.0008335400000000 ] - [ -0.0029057900000000, 0.0021774300000000, -0.0019041400000000 ] - [ -0.0030610800000000, 0.0025838600000000, -0.0003674800000000 ] - [ 0.0158214800000000, -0.0087535500000000, -0.0074811000000000 ] - [ 0.0158250100000000, -0.0091282800000000, -0.0074845900000000 ] - [ 0.0163420300000000, -0.0096739700000000, -0.0079864500000000 ] - [ 0.0160878400000000, -0.0086954600000000, -0.0078652400000000 ] - [ -0.0064976900000000, 0.0081210100000000, -0.0022426600000000 ] - [ -0.0081129700000000, 0.0095159500000000, 0.0008912700000000 ] - [ -0.0081083400000000, 0.0094714800000000, 0.0009224900000000 ] - [ -0.0082109800000000, 0.0096352700000000, 0.0008316300000000 ] - [ 0.0017748200000000, 0.0084751800000000, 0.0051687400000000 ] - [ 0.0016510100000000, 0.0083762200000000, 0.0052193600000000 ] - [ 0.0017020800000000, 0.0083237400000000, 0.0051872700000000 ] - [ 0.0036503400000000, 0.0127162300000000, -0.0029439700000000 ] - [ -0.0382243400000000, -0.0653213000000000, 0.1784914200000000 ] - [ 0.0023036500000000, -0.0002512300000000, -0.0037455200000000 ] - [ 0.0021488000000000, -0.0001351800000000, -0.0036970400000000 ] - [ 0.0022585400000000, -0.0001504800000000, -0.0038563300000000 ] - [ -0.0022189100000000, -0.0001642000000000, 0.0040023100000000 ] - [ -0.0012617700000000, 0.0008580100000000, 0.0031416700000000 ] - [ -0.0022604800000000, -0.0001194200000000, 0.0040006300000000 ] - [ -0.0020604200000000, -0.0007493700000000, 0.0031053600000000 ] - [ 0.0034760400000000, -0.0037747200000000, 0.0113672600000000 ] - [ 0.0035469100000000, -0.0039083800000000, 0.0112870300000000 ] - [ 0.0051869700000000, -0.0010527900000000, 0.0088197500000000 ] - [ 0.0035369500000000, -0.0040958100000000, 0.0113559100000000 ] - [ -0.0015763300000000, 0.0081786700000000, -0.0065925000000000 ] - [ -0.0021779600000000, 0.0085025400000000, -0.0057227400000000 ] - [ -0.0020430800000000, 0.0087380700000000, -0.0055870700000000 ] - [ -0.0017884000000000, 0.0082324400000000, -0.0052866900000000 ] - [ 0.0111834400000000, 0.0094989100000000, -0.0063425800000000 ] - [ 0.0117341300000000, 0.0116149200000000, -0.0051163300000000 ] - [ 0.0116340800000000, 0.0119484300000000, -0.0050770200000000 ] - [ 0.0116860300000000, 0.0115639500000000, -0.0050083000000000 ] - [ -0.0075480600000000, -0.0089886600000000, -0.0035110200000000 ] - [ -0.0086109900000000, -0.0076847000000000, -0.0039358900000000 ] - [ -0.0086785500000000, -0.0074052300000000, -0.0040774700000000 ] - [ -0.0088287300000000, -0.0075086900000000, -0.0040951400000000 ] - [ -0.0116495500000000, 0.0118008000000000, 0.0049322100000000 ] - [ -0.0118303600000000, 0.0118678700000000, 0.0048395600000000 ] - [ -0.0117898600000000, 0.0115645300000000, 0.0048838100000000 ] - [ -0.0115567600000000, 0.0103893500000000, 0.0022448500000000 ] - [ 0.0088356200000000, -0.0074524800000000, 0.0037695600000000 ] - [ 0.0087550000000000, -0.0074610000000000, 0.0038270000000000 ] - [ 0.0084647400000000, -0.0064266300000000, 0.0035602900000000 ] - [ 0.0086236500000000, -0.0076231800000000, 0.0038879500000000 ] - [ 0.0082415200000000, 0.0097112900000000, -0.0008701800000000 ] - [ 0.0081614500000000, 0.0095266800000000, -0.0012833700000000 ] - [ 0.0080463500000000, 0.0092750000000000, -0.0017701900000000 ] - [ 0.0081752800000000, 0.0094558400000000, -0.0015257300000000 ] - [ -0.0039676300000000, -0.0033194900000000, -0.0114204500000000 ] - [ -0.0032932900000000, -0.0034142000000000, -0.0126243800000000 ] - [ -0.0034830100000000, -0.0040099400000000, -0.0112356700000000 ] - [ -0.0035152700000000, -0.0040709300000000, -0.0116726800000000 ]- atom: 49 displacement: [ 0.0099993423245121, 0.0000000000000000, 0.0001146868659489 ] forces: - [ 0.0005861100000000, -0.0030625200000000, -0.0019825200000000 ] - [ -0.0009751500000000, -0.0004655100000000, 0.0004462400000000 ] - [ -0.0003278500000000, -0.0008300900000000, 0.0003947700000000 ] - [ -0.0009038700000000, -0.0005054000000000, 0.0004542500000000 ] - [ 0.0014922500000000, -0.0012260400000000, 0.0001316100000000 ] - [ 0.0002807400000000, -0.0004667200000000, -0.0004144200000000 ] - [ 0.0007238500000000, -0.0006095800000000, -0.0005055100000000 ] - [ 0.0007273900000000, -0.0005210700000000, -0.0005372200000000 ] - [ 0.0051946500000000, -0.0095823600000000, -0.0044384600000000 ] - [ -0.0058215000000000, -0.0110085300000000, -0.0072416300000000 ] - [ -0.0043428800000000, -0.0113982800000000, -0.0076529300000000 ] - [ -0.0052774200000000, -0.0108913700000000, -0.0078041000000000 ] - [ 0.0044875900000000, -0.0115375400000000, 0.0076993900000000 ] - [ 0.0051951500000000, -0.0106799500000000, 0.0084593500000000 ] - [ 0.0045053100000000, -0.0103536300000000, 0.0079675100000000 ] - [ 0.0046304200000000, -0.0133602700000000, 0.0067140200000000 ] - [ -0.0145992900000000, -0.0093243300000000, 0.0083401700000000 ] - [ -0.0162610300000000, -0.0089426200000000, 0.0076420200000000 ] - [ -0.0135352300000000, -0.0072152100000000, 0.0078701100000000 ] - [ -0.0165354100000000, -0.0084977900000000, 0.0075173800000000 ] - [ 0.0813985000000000, 0.0678053100000000, -0.0031589800000000 ] - [ 0.0025012100000000, 0.0021005600000000, 0.0006695400000000 ] - [ 0.0030309300000000, 0.0018684800000000, 0.0013272200000000 ] - [ 0.0028853400000000, 0.0020366100000000, 0.0013765000000000 ] - [ -0.0027806900000000, 0.0016822400000000, -0.0023132700000000 ] - [ -0.0029472200000000, 0.0022995000000000, -0.0011360700000000 ] - [ -0.0031177400000000, 0.0019959200000000, -0.0014316100000000 ] - [ -0.0030248800000000, 0.0017600400000000, -0.0012263600000000 ] - [ 0.0161949300000000, -0.0080514800000000, -0.0074626200000000 ] - [ 0.0145016100000000, -0.0076246800000000, -0.0077965300000000 ] - [ 0.0162369700000000, -0.0086933500000000, -0.0075353800000000 ] - [ 0.0158498400000000, -0.0091290900000000, -0.0080883200000000 ] - [ -0.0086268300000000, 0.0100047000000000, 0.0006761000000000 ] - [ -0.0080609600000000, 0.0096175900000000, 0.0008890600000000 ] - [ -0.0094617700000000, 0.0084976200000000, -0.0001137900000000 ] - [ -0.0077761900000000, 0.0092786700000000, 0.0008594600000000 ] - [ 0.0031975300000000, 0.0085302700000000, 0.0047832700000000 ] - [ 0.0158391100000000, 0.0166700700000000, 0.0148695900000000 ] - [ 0.0019158800000000, 0.0085602000000000, 0.0052178600000000 ] - [ 0.0015070800000000, 0.0084590700000000, 0.0051487600000000 ] - [ 0.0021363000000000, -0.0000622400000000, -0.0037903300000000 ] - [ 0.0023122300000000, -0.0001459100000000, -0.0038513500000000 ] - [ 0.0009569600000000, 0.0031123200000000, -0.0055529200000000 ] - [ 0.0025496800000000, -0.0002656600000000, -0.0038314300000000 ] - [ -0.0013413200000000, 0.0005440500000000, 0.0043259700000000 ] - [ -0.0021726600000000, -0.0004211900000000, 0.0036240900000000 ] - [ -0.0021932000000000, -0.0001939000000000, 0.0037930500000000 ] - [ -0.0021438700000000, 0.0000053100000000, 0.0038325600000000 ] - [ -0.1042153300000000, -0.0792532700000000, 0.0066949100000000 ] - [ 0.0041425600000000, -0.0038297600000000, 0.0114736200000000 ] - [ 0.0032879300000000, -0.0037968400000000, 0.0111358100000000 ] - [ 0.0036633700000000, -0.0038763700000000, 0.0113207600000000 ] - [ -0.0016063500000000, 0.0082594500000000, -0.0051712400000000 ] - [ -0.0015642800000000, 0.0084984600000000, -0.0050860200000000 ] - [ -0.0017528400000000, 0.0089414600000000, -0.0052071500000000 ] - [ -0.0016802400000000, 0.0083903900000000, -0.0052430200000000 ] - [ 0.0118315600000000, 0.0106067700000000, -0.0048906700000000 ] - [ 0.0118694700000000, 0.0116694200000000, -0.0049456900000000 ] - [ 0.0115851600000000, 0.0123678100000000, -0.0048911700000000 ] - [ 0.0118641700000000, 0.0115331300000000, -0.0049614700000000 ] - [ -0.0087182400000000, -0.0062061400000000, -0.0046305900000000 ] - [ -0.0085568900000000, -0.0075393400000000, -0.0040766200000000 ] - [ -0.0101481500000000, -0.0086232500000000, -0.0045791500000000 ] - [ -0.0080907900000000, -0.0075468200000000, -0.0040274200000000 ] - [ -0.0114210700000000, 0.0114016300000000, 0.0050275700000000 ] - [ -0.0103271900000000, 0.0114944800000000, 0.0068361300000000 ] - [ -0.0116239000000000, 0.0117999300000000, 0.0049943100000000 ] - [ -0.0117299400000000, 0.0117091400000000, 0.0049811100000000 ] - [ 0.0081288000000000, -0.0073135400000000, 0.0054989900000000 ] - [ 0.0094517900000000, -0.0076810000000000, 0.0038759400000000 ] - [ 0.0086124400000000, -0.0075176700000000, 0.0039372800000000 ] - [ 0.0089252500000000, -0.0074522800000000, 0.0039748000000000 ] - [ 0.0084774900000000, 0.0104524300000000, -0.0018373400000000 ] - [ 0.0082862800000000, 0.0093929000000000, -0.0010336300000000 ] - [ 0.0080327600000000, 0.0095223100000000, -0.0009321500000000 ] - [ 0.0085138500000000, 0.0104820000000000, -0.0007345800000000 ] - [ -0.0035171800000000, -0.0038131900000000, -0.0111775000000000 ] - [ -0.0034059800000000, -0.0042317200000000, -0.0113589100000000 ] - [ -0.0035171100000000, -0.0039950400000000, -0.0111746100000000 ] - [ -0.0034080100000000, -0.0036076900000000, -0.0109563800000000 ]- atom: 49 displacement: [ -0.0099993423245121, 0.0000000000000000, -0.0001146868659489 ] forces: - [ -0.0020839500000000, 0.0020991500000000, 0.0029302300000000 ] - [ -0.0004833300000000, -0.0004897000000000, 0.0005094400000000 ] - [ -0.0011349300000000, -0.0001243500000000, 0.0005588800000000 ] - [ -0.0005574300000000, -0.0004512100000000, 0.0005008400000000 ] - [ -0.0000595700000000, 0.0003067200000000, -0.0011407700000000 ] - [ 0.0011836900000000, -0.0004922800000000, -0.0005365600000000 ] - [ 0.0007369800000000, -0.0003477400000000, -0.0004492000000000 ] - [ 0.0007334600000000, -0.0004383700000000, -0.0004173000000000 ] - [ -0.0147167600000000, -0.0118467700000000, -0.0110686600000000 ] - [ -0.0037675900000000, -0.0104376300000000, -0.0084779200000000 ] - [ -0.0052484400000000, -0.0100565300000000, -0.0080542900000000 ] - [ -0.0043123900000000, -0.0105647500000000, -0.0079044800000000 ] - [ 0.0051024600000000, -0.0099111300000000, 0.0080113000000000 ] - [ 0.0044102500000000, -0.0107767600000000, 0.0072547500000000 ] - [ 0.0050804200000000, -0.0111008300000000, 0.0077392200000000 ] - [ 0.0049669200000000, -0.0081257500000000, 0.0089701900000000 ] - [ -0.0172637600000000, -0.0081891800000000, 0.0069844700000000 ] - [ -0.0155567800000000, -0.0085598900000000, 0.0076942900000000 ] - [ -0.0183052500000000, -0.0102878500000000, 0.0074456900000000 ] - [ -0.0152897500000000, -0.0090110400000000, 0.0078197300000000 ] - [ -0.0734123900000000, -0.0607361900000000, 0.0055810000000000 ] - [ 0.0035496100000000, 0.0020210900000000, 0.0020656600000000 ] - [ 0.0030232700000000, 0.0022550000000000, 0.0014026900000000 ] - [ 0.0031705100000000, 0.0020875100000000, 0.0013516400000000 ] - [ -0.0032778700000000, 0.0024443400000000, -0.0004081800000000 ] - [ -0.0031072200000000, 0.0018248800000000, -0.0015989200000000 ] - [ -0.0029378400000000, 0.0021303500000000, -0.0012972000000000 ] - [ -0.0030299700000000, 0.0023634900000000, -0.0015036800000000 ] - [ 0.0156102600000000, -0.0094662500000000, -0.0078774000000000 ] - [ 0.0173326600000000, -0.0098857800000000, -0.0075411000000000 ] - [ 0.0155834000000000, -0.0088089700000000, -0.0077985700000000 ] - [ 0.0159758700000000, -0.0083755500000000, -0.0072490100000000 ] - [ -0.0077075400000000, 0.0091916300000000, 0.0010932600000000 ] - [ -0.0082806100000000, 0.0095799000000000, 0.0008794700000000 ] - [ -0.0068736800000000, 0.0106764800000000, 0.0018659500000000 ] - [ -0.0085641900000000, 0.0099203000000000, 0.0009099400000000 ] - [ 0.0001643500000000, 0.0082874000000000, 0.0056634400000000 ] - [ -0.0121255300000000, 0.0003298300000000, -0.0042485500000000 ] - [ 0.0014691900000000, 0.0082575700000000, 0.0052158100000000 ] - [ 0.0018816600000000, 0.0083594200000000, 0.0052855100000000 ] - [ 0.0023310300000000, -0.0003067700000000, -0.0038469700000000 ] - [ 0.0021536800000000, -0.0002235700000000, -0.0037845900000000 ] - [ 0.0035093400000000, -0.0034442200000000, -0.0021129400000000 ] - [ 0.0019146600000000, -0.0001036500000000, -0.0038051400000000 ] - [ -0.0031441500000000, -0.0009230400000000, 0.0033104800000000 ] - [ -0.0022954700000000, 0.0000512000000000, 0.0040166300000000 ] - [ -0.0022733900000000, -0.0001765900000000, 0.0038442100000000 ] - [ -0.0023253600000000, -0.0003772700000000, 0.0038060100000000 ] - [ 0.1090917400000000, 0.0681451600000000, 0.0159198800000000 ] - [ 0.0028611000000000, -0.0041414700000000, 0.0110759900000000 ] - [ 0.0037228700000000, -0.0041711600000000, 0.0114162400000000 ] - [ 0.0033435600000000, -0.0040934600000000, 0.0112318500000000 ] - [ -0.0017868300000000, 0.0085614500000000, -0.0052658300000000 ] - [ -0.0018232800000000, 0.0083188300000000, -0.0053467000000000 ] - [ -0.0016394400000000, 0.0078800900000000, -0.0052238000000000 ] - [ -0.0017055900000000, 0.0084270000000000, -0.0051910500000000 ] - [ 0.0114591200000000, 0.0125762600000000, -0.0052010300000000 ] - [ 0.0114192100000000, 0.0115070100000000, -0.0051404800000000 ] - [ 0.0117021700000000, 0.0108152900000000, -0.0051908600000000 ] - [ 0.0114258800000000, 0.0116460700000000, -0.0051228600000000 ] - [ -0.0088133200000000, -0.0088748700000000, -0.0033441400000000 ] - [ -0.0089894600000000, -0.0075208000000000, -0.0039062300000000 ] - [ -0.0073929200000000, -0.0064283800000000, -0.0033998600000000 ] - [ -0.0094564500000000, -0.0075104800000000, -0.0039565100000000 ] - [ -0.0118676500000000, 0.0117768100000000, 0.0050605400000000 ] - [ -0.0129838400000000, 0.0116753000000000, 0.0032426800000000 ] - [ -0.0116667100000000, 0.0113746700000000, 0.0050919700000000 ] - [ -0.0115618400000000, 0.0114689200000000, 0.0051050900000000 ] - [ 0.0094335100000000, -0.0077481600000000, 0.0024693100000000 ] - [ 0.0080810500000000, -0.0073778600000000, 0.0041095100000000 ] - [ 0.0089303000000000, -0.0075424400000000, 0.0040461200000000 ] - [ 0.0086165200000000, -0.0076080100000000, 0.0040083900000000 ] - [ 0.0078600300000000, 0.0087373000000000, 0.0000695500000000 ] - [ 0.0080471000000000, 0.0098011500000000, -0.0007346700000000 ] - [ 0.0083064900000000, 0.0096721900000000, -0.0008382400000000 ] - [ 0.0078246000000000, 0.0087183000000000, -0.0010339800000000 ] - [ -0.0034892300000000, -0.0041575000000000, -0.0113732600000000 ] - [ -0.0036073500000000, -0.0037375700000000, -0.0111961900000000 ] - [ -0.0034894700000000, -0.0039752900000000, -0.0113781700000000 ] - [ -0.0036004500000000, -0.0043610200000000, -0.0115925900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019669000000000, 0.0012682800000000, 0.0022859100000000 ] - [ -0.0007078900000000, -0.0004873000000000, 0.0006002800000000 ] - [ -0.0004598800000000, -0.0010484400000000, 0.0007598800000000 ] - [ -0.0007709400000000, -0.0004949400000000, 0.0004245900000000 ] - [ -0.0005630600000000, 0.0020278600000000, -0.0024728400000000 ] - [ 0.0001627200000000, 0.0001628700000000, -0.0002035800000000 ] - [ 0.0007721200000000, -0.0007180300000000, -0.0004687300000000 ] - [ 0.0006640800000000, -0.0007931400000000, -0.0004788200000000 ] - [ -0.0003359600000000, -0.0027523900000000, -0.0014881300000000 ] - [ -0.0049293400000000, -0.0104063400000000, -0.0080002300000000 ] - [ -0.0044682300000000, -0.0138994300000000, -0.0087788000000000 ] - [ -0.0049631900000000, -0.0114860500000000, -0.0076048200000000 ] - [ 0.0048613400000000, -0.0118075100000000, 0.0075675200000000 ] - [ 0.0059634400000000, -0.0114160100000000, 0.0085531800000000 ] - [ 0.0059459200000000, -0.0103115600000000, 0.0072225300000000 ] - [ 0.0028967700000000, -0.0089522000000000, 0.0061327000000000 ] - [ -0.0171810100000000, -0.0100401900000000, 0.0078979500000000 ] - [ -0.0158666000000000, -0.0089524700000000, 0.0077403900000000 ] - [ -0.0074363800000000, -0.0048276000000000, 0.0061681100000000 ] - [ -0.0160730400000000, -0.0081204300000000, 0.0074877500000000 ] - [ 0.0647479600000000, 0.0857490900000000, -0.0027510600000000 ] - [ 0.0027175600000000, 0.0024111300000000, 0.0007649800000000 ] - [ 0.0027770500000000, 0.0015669000000000, 0.0017013000000000 ] - [ 0.0029422300000000, 0.0017613500000000, 0.0014419600000000 ] - [ -0.0025757800000000, 0.0016008900000000, -0.0024642500000000 ] - [ -0.0029958600000000, 0.0020164700000000, -0.0019049800000000 ] - [ -0.0030382900000000, 0.0018655500000000, -0.0012638900000000 ] - [ -0.0037010200000000, 0.0018882500000000, -0.0010708400000000 ] - [ 0.0154897800000000, -0.0083433300000000, -0.0081188600000000 ] - [ 0.0168216500000000, -0.0097074800000000, -0.0081118200000000 ] - [ 0.0162870100000000, -0.0090525100000000, -0.0078004100000000 ] - [ 0.0160250500000000, -0.0091450500000000, -0.0079064800000000 ] - [ -0.0084062600000000, 0.0110425800000000, 0.0005081600000000 ] - [ -0.0084746500000000, 0.0100359600000000, 0.0008839100000000 ] - [ -0.0082799400000000, 0.0106141900000000, 0.0040261600000000 ] - [ -0.0077485600000000, 0.0091095500000000, 0.0008756600000000 ] - [ 0.0017922400000000, 0.0083787100000000, 0.0054991400000000 ] - [ 0.0036608300000000, 0.0064832300000000, 0.0064224400000000 ] - [ 0.0018068300000000, 0.0087078700000000, 0.0051727200000000 ] - [ 0.0017878000000000, 0.0088862500000000, 0.0051454100000000 ] - [ 0.0022653800000000, 0.0001555000000000, -0.0040392900000000 ] - [ 0.0022201900000000, 0.0000017200000000, -0.0039062200000000 ] - [ 0.0065615400000000, 0.0022381300000000, -0.0065900400000000 ] - [ 0.0022402200000000, -0.0003897800000000, -0.0037163200000000 ] - [ -0.0018629700000000, 0.0004513500000000, 0.0045106400000000 ] - [ -0.0026705300000000, -0.0000519300000000, 0.0043752300000000 ] - [ -0.0023024700000000, -0.0001048300000000, 0.0038015500000000 ] - [ -0.0019426300000000, 0.0001129900000000, 0.0037563700000000 ] - [ -0.0718637600000000, -0.1134726400000000, 0.0125056300000000 ] - [ 0.0036541800000000, -0.0041900700000000, 0.0113465400000000 ] - [ 0.0036851100000000, -0.0035684800000000, 0.0111828000000000 ] - [ 0.0036063200000000, -0.0037165000000000, 0.0112777500000000 ] - [ -0.0022850800000000, 0.0088092100000000, -0.0055548100000000 ] - [ -0.0016761700000000, 0.0086378700000000, -0.0047946100000000 ] - [ -0.0011657000000000, 0.0083864900000000, -0.0052727900000000 ] - [ -0.0019817300000000, 0.0086929400000000, -0.0050507200000000 ] - [ 0.0100275600000000, 0.0136464900000000, -0.0071535100000000 ] - [ 0.0117135800000000, 0.0117106400000000, -0.0049687200000000 ] - [ 0.0136399300000000, 0.0178259600000000, -0.0018468900000000 ] - [ 0.0114731000000000, 0.0114304600000000, -0.0050365400000000 ] - [ -0.0081267300000000, -0.0068664300000000, -0.0042115600000000 ] - [ -0.0088922000000000, -0.0074140000000000, -0.0039723700000000 ] - [ -0.0101137800000000, -0.0060615000000000, -0.0028549800000000 ] - [ -0.0085084100000000, -0.0078598500000000, -0.0038674300000000 ] - [ -0.0114241600000000, 0.0111842900000000, 0.0051548800000000 ] - [ -0.0143470100000000, 0.0101715900000000, 0.0030908600000000 ] - [ -0.0118423300000000, 0.0120528100000000, 0.0050264500000000 ] - [ -0.0113119700000000, 0.0120965500000000, 0.0052194700000000 ] - [ 0.0094131300000000, -0.0078591000000000, 0.0041810500000000 ] - [ 0.0081538000000000, -0.0074831800000000, 0.0042063600000000 ] - [ 0.0085616100000000, -0.0073436300000000, 0.0040976800000000 ] - [ 0.0090447700000000, -0.0072538200000000, 0.0039767400000000 ] - [ 0.0084325400000000, 0.0100626900000000, -0.0015696000000000 ] - [ 0.0082410600000000, 0.0096266300000000, -0.0006274700000000 ] - [ 0.0079896700000000, 0.0094580100000000, -0.0008996200000000 ] - [ 0.0084924700000000, 0.0097169300000000, -0.0007256800000000 ] - [ -0.0034899400000000, -0.0038070600000000, -0.0111608100000000 ] - [ -0.0038699500000000, -0.0040138300000000, -0.0116870500000000 ] - [ -0.0036671400000000, -0.0038081300000000, -0.0114254500000000 ] - [ -0.0032510700000000, -0.0040190600000000, -0.0111716000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005486000000000, -0.0023252000000000, -0.0014368300000000 ] - [ -0.0007496700000000, -0.0004723600000000, 0.0003549000000000 ] - [ -0.0009995400000000, 0.0000915300000000, 0.0001971700000000 ] - [ -0.0006870600000000, -0.0004622600000000, 0.0005305900000000 ] - [ 0.0019872100000000, -0.0029765000000000, 0.0014671100000000 ] - [ 0.0012971400000000, -0.0011211200000000, -0.0007512400000000 ] - [ 0.0006869300000000, -0.0002433500000000, -0.0004894700000000 ] - [ 0.0007940000000000, -0.0001668900000000, -0.0004770600000000 ] - [ -0.0092314100000000, -0.0187324900000000, -0.0141877200000000 ] - [ -0.0046594400000000, -0.0110491300000000, -0.0077129000000000 ] - [ -0.0051111000000000, -0.0075757700000000, -0.0069572400000000 ] - [ -0.0046266700000000, -0.0099579500000000, -0.0081142500000000 ] - [ 0.0047256700000000, -0.0096344500000000, 0.0081641900000000 ] - [ 0.0036144500000000, -0.0100446700000000, 0.0071449400000000 ] - [ 0.0036439800000000, -0.0111309400000000, 0.0084963700000000 ] - [ 0.0066795200000000, -0.0124742300000000, 0.0095770300000000 ] - [ -0.0146010200000000, -0.0074804300000000, 0.0074774600000000 ] - [ -0.0159470900000000, -0.0085620600000000, 0.0076141300000000 ] - [ -0.0242415300000000, -0.0124935100000000, 0.0092204800000000 ] - [ -0.0157374800000000, -0.0093919000000000, 0.0078670100000000 ] - [ -0.0556274200000000, -0.0791625200000000, 0.0050800800000000 ] - [ 0.0033405100000000, 0.0017155800000000, 0.0019717700000000 ] - [ 0.0032875600000000, 0.0025557600000000, 0.0010422800000000 ] - [ 0.0031189300000000, 0.0023619000000000, 0.0013011400000000 ] - [ -0.0034910700000000, 0.0025298400000000, -0.0002685200000000 ] - [ -0.0030567900000000, 0.0021022500000000, -0.0008312800000000 ] - [ -0.0030238700000000, 0.0022604300000000, -0.0014791000000000 ] - [ -0.0023636600000000, 0.0022331000000000, -0.0016739300000000 ] - [ 0.0163093700000000, -0.0091937000000000, -0.0072373300000000 ] - [ 0.0150078600000000, -0.0078300800000000, -0.0072481100000000 ] - [ 0.0155284800000000, -0.0084602600000000, -0.0075523100000000 ] - [ 0.0157886800000000, -0.0083678600000000, -0.0074468700000000 ] - [ -0.0079391200000000, 0.0081759300000000, 0.0012354100000000 ] - [ -0.0078608300000000, 0.0091658000000000, 0.0008618700000000 ] - [ -0.0080676500000000, 0.0085974900000000, -0.0022608300000000 ] - [ -0.0085870500000000, 0.0100947200000000, 0.0008700500000000 ] - [ 0.0015938600000000, 0.0084375300000000, 0.0049263200000000 ] - [ -0.0003155500000000, 0.0103001300000000, 0.0039843900000000 ] - [ 0.0015694700000000, 0.0081094900000000, 0.0052552200000000 ] - [ 0.0015869800000000, 0.0079349900000000, 0.0052834200000000 ] - [ 0.0022017500000000, -0.0005202600000000, -0.0036071500000000 ] - [ 0.0022472600000000, -0.0003662400000000, -0.0037400000000000 ] - [ -0.0020036800000000, -0.0025605400000000, -0.0010902300000000 ] - [ 0.0022286600000000, 0.0000250400000000, -0.0039302800000000 ] - [ -0.0026052300000000, -0.0008185600000000, 0.0031317900000000 ] - [ -0.0017961300000000, -0.0003090800000000, 0.0032708200000000 ] - [ -0.0021651600000000, -0.0002598400000000, 0.0038459900000000 ] - [ -0.0025256400000000, -0.0004790600000000, 0.0038920300000000 ] - [ 0.0755812500000000, 0.1028526700000000, 0.0105203200000000 ] - [ 0.0033525700000000, -0.0037836200000000, 0.0112071700000000 ] - [ 0.0033175900000000, -0.0044063200000000, 0.0113694400000000 ] - [ 0.0033974600000000, -0.0042589200000000, 0.0112751700000000 ] - [ -0.0010969400000000, 0.0080142100000000, -0.0048800000000000 ] - [ -0.0017021900000000, 0.0081767400000000, -0.0056397600000000 ] - [ -0.0022082000000000, 0.0084306000000000, -0.0051564400000000 ] - [ -0.0013954800000000, 0.0081250300000000, -0.0053781400000000 ] - [ 0.0132933000000000, 0.0094936000000000, -0.0029100100000000 ] - [ 0.0115701500000000, 0.0114640700000000, -0.0051262200000000 ] - [ 0.0096529600000000, 0.0054424000000000, -0.0081921900000000 ] - [ 0.0118091300000000, 0.0117401800000000, -0.0050574200000000 ] - [ -0.0094400500000000, -0.0081746700000000, -0.0037927500000000 ] - [ -0.0086575600000000, -0.0076406800000000, -0.0040222200000000 ] - [ -0.0074408500000000, -0.0089723100000000, -0.0051311300000000 ] - [ -0.0090442100000000, -0.0071977200000000, -0.0041300900000000 ] - [ -0.0118625300000000, 0.0119927600000000, 0.0049388400000000 ] - [ -0.0089654100000000, 0.0129980000000000, 0.0069754700000000 ] - [ -0.0114421500000000, 0.0111207800000000, 0.0050671400000000 ] - [ -0.0119705700000000, 0.0110762900000000, 0.0048755600000000 ] - [ 0.0081485100000000, -0.0071910900000000, 0.0038145000000000 ] - [ 0.0093894800000000, -0.0075680400000000, 0.0037894700000000 ] - [ 0.0089849900000000, -0.0077115900000000, 0.0039007100000000 ] - [ 0.0085051300000000, -0.0078012700000000, 0.0040201000000000 ] - [ 0.0079035400000000, 0.0091511100000000, -0.0001656000000000 ] - [ 0.0080966400000000, 0.0095838100000000, -0.0011180000000000 ] - [ 0.0083456000000000, 0.0097448000000000, -0.0008462800000000 ] - [ 0.0078470700000000, 0.0094848000000000, -0.0010189600000000 ] - [ -0.0035152700000000, -0.0041694600000000, -0.0113934100000000 ] - [ -0.0031341600000000, -0.0039542700000000, -0.0108575400000000 ] - [ -0.0033349200000000, -0.0041706000000000, -0.0111272100000000 ] - [ -0.0037508900000000, -0.0039595900000000, -0.0113818000000000 ]- atom: 49 displacement: [ -0.0004786055645323, 0.0000000000000000, 0.0099885402694087 ] forces: - [ -0.0019001800000000, 0.0010571200000000, 0.0025021700000000 ] - [ -0.0008393300000000, -0.0004343400000000, 0.0003645400000000 ] - [ -0.0011763000000000, 0.0004089100000000, 0.0005443000000000 ] - [ -0.0007517200000000, -0.0004843000000000, 0.0004634900000000 ] - [ 0.0007141000000000, -0.0014048700000000, 0.0003715400000000 ] - [ 0.0016255100000000, -0.0010739200000000, -0.0009158500000000 ] - [ 0.0007290000000000, -0.0005356300000000, -0.0004604000000000 ] - [ 0.0007603200000000, -0.0003498000000000, -0.0005251600000000 ] - [ -0.0045467200000000, -0.0124804100000000, -0.0091032000000000 ] - [ -0.0056443100000000, -0.0108047200000000, -0.0074586400000000 ] - [ -0.0046261600000000, -0.0110013900000000, -0.0080858000000000 ] - [ -0.0049834400000000, -0.0106951200000000, -0.0079204000000000 ] - [ 0.0046088100000000, -0.0114125400000000, 0.0076415100000000 ] - [ 0.0044899600000000, -0.0102968500000000, 0.0081761600000000 ] - [ 0.0049554000000000, -0.0108879900000000, 0.0076824400000000 ] - [ 0.0045781900000000, -0.0122364400000000, 0.0081383100000000 ] - [ -0.0152317900000000, -0.0088629800000000, 0.0078713300000000 ] - [ -0.0161720900000000, -0.0088323800000000, 0.0076079000000000 ] - [ -0.0141719900000000, -0.0076231700000000, 0.0094546400000000 ] - [ -0.0159465200000000, -0.0088308700000000, 0.0076709800000000 ] - [ 0.0010189500000000, -0.0005182200000000, 0.0223519300000000 ] - [ 0.0027485100000000, 0.0019088600000000, 0.0015049700000000 ] - [ 0.0029722800000000, 0.0020521300000000, 0.0014860300000000 ] - [ 0.0030171700000000, 0.0021236400000000, 0.0013778700000000 ] - [ -0.0031301100000000, 0.0016815400000000, -0.0016603700000000 ] - [ -0.0033008500000000, 0.0015078000000000, -0.0034873400000000 ] - [ -0.0033128700000000, 0.0022877700000000, -0.0011673300000000 ] - [ -0.0022276700000000, 0.0022748400000000, -0.0022186300000000 ] - [ 0.0156974700000000, -0.0075782600000000, -0.0064704100000000 ] - [ 0.0132305400000000, -0.0053984800000000, -0.0069635700000000 ] - [ 0.0161001000000000, -0.0087426300000000, -0.0076749800000000 ] - [ 0.0157963100000000, -0.0087119200000000, -0.0077687100000000 ] - [ -0.0083251500000000, 0.0097906700000000, 0.0007936500000000 ] - [ -0.0080328000000000, 0.0095516600000000, 0.0008834600000000 ] - [ -0.0070671100000000, 0.0128251800000000, 0.0024455800000000 ] - [ -0.0081507100000000, 0.0095537600000000, 0.0008600900000000 ] - [ 0.0016738200000000, 0.0087403800000000, 0.0050635000000000 ] - [ 0.0057005800000000, 0.0100452900000000, 0.0041368200000000 ] - [ 0.0017420600000000, 0.0084123000000000, 0.0052663600000000 ] - [ 0.0016335100000000, 0.0084579100000000, 0.0051898200000000 ] - [ 0.0022428800000000, -0.0001133600000000, -0.0039157100000000 ] - [ 0.0022859800000000, -0.0001981600000000, -0.0038303100000000 ] - [ -0.0063339800000000, -0.0103160200000000, -0.0017141600000000 ] - [ 0.0024678200000000, -0.0001658900000000, -0.0038915400000000 ] - [ -0.0016966100000000, 0.0002974500000000, 0.0039797100000000 ] - [ -0.0029581100000000, 0.0002406100000000, 0.0051479400000000 ] - [ -0.0022194900000000, -0.0002085400000000, 0.0037857100000000 ] - [ -0.0026888700000000, -0.0005472700000000, 0.0042020800000000 ] - [ 0.0044142800000000, 0.0006744600000000, -0.0266074100000000 ] - [ 0.0036707900000000, -0.0039269900000000, 0.0112466400000000 ] - [ 0.0033751700000000, -0.0040926900000000, 0.0111878100000000 ] - [ 0.0035404200000000, -0.0039931900000000, 0.0112913300000000 ] - [ -0.0009184500000000, 0.0078334700000000, -0.0042379000000000 ] - [ -0.0015758000000000, 0.0084786000000000, -0.0051810300000000 ] - [ -0.0019427300000000, 0.0081293400000000, -0.0046735100000000 ] - [ -0.0015830200000000, 0.0083519700000000, -0.0051470100000000 ] - [ 0.0118577600000000, 0.0107249800000000, -0.0048044400000000 ] - [ 0.0117896900000000, 0.0116029100000000, -0.0049960400000000 ] - [ 0.0118541800000000, 0.0130192800000000, -0.0048982300000000 ] - [ 0.0116657900000000, 0.0116474100000000, -0.0050226500000000 ] - [ -0.0090658000000000, -0.0074932400000000, -0.0040832300000000 ] - [ -0.0085567600000000, -0.0076141500000000, -0.0040581300000000 ] - [ -0.0093266300000000, -0.0077770600000000, -0.0050562100000000 ] - [ -0.0085708700000000, -0.0073533700000000, -0.0041125000000000 ] - [ -0.0112680800000000, 0.0114278100000000, 0.0049952100000000 ] - [ -0.0058602400000000, 0.0133113400000000, 0.0097017300000000 ] - [ -0.0116117400000000, 0.0116555500000000, 0.0050655900000000 ] - [ -0.0115474400000000, 0.0115022600000000, 0.0051054600000000 ] - [ 0.0076566700000000, -0.0075531500000000, 0.0069547000000000 ] - [ 0.0102945200000000, -0.0080675900000000, 0.0038750800000000 ] - [ 0.0086808900000000, -0.0075441500000000, 0.0040350700000000 ] - [ 0.0088233300000000, -0.0075061600000000, 0.0040454400000000 ] - [ 0.0079330400000000, 0.0089687600000000, 0.0000302900000000 ] - [ 0.0081530200000000, 0.0092852700000000, -0.0009729500000000 ] - [ 0.0080895500000000, 0.0095774800000000, -0.0008566800000000 ] - [ 0.0082721900000000, 0.0098868100000000, -0.0007096000000000 ] - [ -0.0034019500000000, -0.0038472900000000, -0.0111811100000000 ] - [ -0.0031935100000000, -0.0040846600000000, -0.0107320800000000 ] - [ -0.0034060700000000, -0.0041038200000000, -0.0111822700000000 ] - [ -0.0035965800000000, -0.0035915400000000, -0.0107536700000000 ]- atom: 49 displacement: [ 0.0004786055645323, 0.0000000000000000, -0.0099885402694087 ] forces: - [ 0.0004781900000000, -0.0021128000000000, -0.0015937500000000 ] - [ -0.0006219600000000, -0.0005241900000000, 0.0005890900000000 ] - [ -0.0002804000000000, -0.0013658300000000, 0.0004084800000000 ] - [ -0.0007045500000000, -0.0004752700000000, 0.0004916000000000 ] - [ 0.0006782200000000, 0.0004980300000000, -0.0013836700000000 ] - [ -0.0001658900000000, 0.0001091300000000, -0.0000495600000000 ] - [ 0.0007285000000000, -0.0004253100000000, -0.0004934000000000 ] - [ 0.0006963700000000, -0.0006101600000000, -0.0004312600000000 ] - [ -0.0048617800000000, -0.0090572700000000, -0.0062304400000000 ] - [ -0.0039544200000000, -0.0106481300000000, -0.0082492100000000 ] - [ -0.0049645800000000, -0.0104360100000000, -0.0076241900000000 ] - [ -0.0046081300000000, -0.0107551700000000, -0.0077959000000000 ] - [ 0.0049803500000000, -0.0100603200000000, 0.0080648300000000 ] - [ 0.0050945400000000, -0.0111442900000000, 0.0075444300000000 ] - [ 0.0046350500000000, -0.0105670400000000, 0.0080373300000000 ] - [ 0.0050190400000000, -0.0092215100000000, 0.0076049600000000 ] - [ -0.0166006100000000, -0.0086399200000000, 0.0074681000000000 ] - [ -0.0156507700000000, -0.0086777700000000, 0.0077439000000000 ] - [ -0.0176935900000000, -0.0098898700000000, 0.0059448300000000 ] - [ -0.0158716000000000, -0.0086824200000000, 0.0076823900000000 ] - [ 0.0047973200000000, 0.0043325000000000, -0.0194977700000000 ] - [ 0.0033112200000000, 0.0022125500000000, 0.0012417300000000 ] - [ 0.0030876200000000, 0.0020689000000000, 0.0012578200000000 ] - [ 0.0030421600000000, 0.0019982200000000, 0.0013654800000000 ] - [ -0.0029220300000000, 0.0024313800000000, -0.0010970500000000 ] - [ -0.0027656200000000, 0.0026109500000000, 0.0007316700000000 ] - [ -0.0027451300000000, 0.0018302800000000, -0.0015756000000000 ] - [ -0.0038273000000000, 0.0018450400000000, -0.0005286100000000 ] - [ 0.0161442800000000, -0.0099006700000000, -0.0088609900000000 ] - [ 0.0185505800000000, -0.0120675200000000, -0.0083772700000000 ] - [ 0.0157204600000000, -0.0087683500000000, -0.0076781500000000 ] - [ 0.0160202200000000, -0.0087986400000000, -0.0075813100000000 ] - [ -0.0080059300000000, 0.0094047500000000, 0.0009580400000000 ] - [ -0.0082992700000000, 0.0096513700000000, 0.0008668000000000 ] - [ -0.0092470900000000, 0.0064608400000000, -0.0006447300000000 ] - [ -0.0081858800000000, 0.0096512600000000, 0.0008894300000000 ] - [ 0.0017084200000000, 0.0080831100000000, 0.0053634900000000 ] - [ -0.0023537700000000, 0.0067351600000000, 0.0062426100000000 ] - [ 0.0016406100000000, 0.0084089000000000, 0.0051710500000000 ] - [ 0.0017472000000000, 0.0083589300000000, 0.0052457700000000 ] - [ 0.0022280100000000, -0.0002517500000000, -0.0037298800000000 ] - [ 0.0021853300000000, -0.0001673100000000, -0.0038158900000000 ] - [ 0.0108794200000000, 0.0100470400000000, -0.0059811700000000 ] - [ 0.0020038800000000, -0.0001984000000000, -0.0037542300000000 ] - [ -0.0027642300000000, -0.0006573200000000, 0.0036781600000000 ] - [ -0.0015116400000000, -0.0006053200000000, 0.0025017600000000 ] - [ -0.0022516500000000, -0.0001548500000000, 0.0038616400000000 ] - [ -0.0017834800000000, 0.0001817500000000, 0.0034470000000000 ] - [ 0.0025626500000000, -0.0083504800000000, 0.0487288400000000 ] - [ 0.0033339500000000, -0.0040462700000000, 0.0113155900000000 ] - [ 0.0036308500000000, -0.0038826300000000, 0.0113751100000000 ] - [ 0.0034662200000000, -0.0039801200000000, 0.0112717800000000 ] - [ -0.0024488500000000, 0.0089759800000000, -0.0061840400000000 ] - [ -0.0018066500000000, 0.0083453900000000, -0.0052538300000000 ] - [ -0.0014388000000000, 0.0086856900000000, -0.0057623500000000 ] - [ -0.0017965100000000, 0.0084674600000000, -0.0052897200000000 ] - [ 0.0114281300000000, 0.0124472000000000, -0.0052741200000000 ] - [ 0.0114977600000000, 0.0115692900000000, -0.0050850000000000 ] - [ 0.0114217400000000, 0.0101177500000000, -0.0052035000000000 ] - [ 0.0116200900000000, 0.0115268500000000, -0.0050598100000000 ] - [ -0.0084790200000000, -0.0075817300000000, -0.0038879400000000 ] - [ -0.0089891200000000, -0.0074440500000000, -0.0039229900000000 ] - [ -0.0082175800000000, -0.0072941000000000, -0.0029360500000000 ] - [ -0.0089801800000000, -0.0077023600000000, -0.0038693200000000 ] - [ -0.0120179600000000, 0.0117417900000000, 0.0050849700000000 ] - [ -0.0173274100000000, 0.0098944000000000, 0.0004604400000000 ] - [ -0.0116735200000000, 0.0115200900000000, 0.0050165300000000 ] - [ -0.0117392500000000, 0.0116684700000000, 0.0049761800000000 ] - [ 0.0098753900000000, -0.0075034400000000, 0.0010096100000000 ] - [ 0.0072776400000000, -0.0069947500000000, 0.0041014700000000 ] - [ 0.0088689300000000, -0.0075126000000000, 0.0039446100000000 ] - [ 0.0087264600000000, -0.0075503900000000, 0.0039342400000000 ] - [ 0.0084000200000000, 0.0102268400000000, -0.0018022800000000 ] - [ 0.0081842800000000, 0.0099147700000000, -0.0007798600000000 ] - [ 0.0082449100000000, 0.0096288800000000, -0.0008922000000000 ] - [ 0.0080613600000000, 0.0093177900000000, -0.0010415800000000 ] - [ -0.0036035600000000, -0.0041235400000000, -0.0113805800000000 ] - [ -0.0038065900000000, -0.0038928900000000, -0.0118288800000000 ] - [ -0.0036000800000000, -0.0038671000000000, -0.0113814300000000 ] - [ -0.0034109900000000, -0.0043788500000000, -0.0118122700000000 ]- atom: 57 displacement: [ 0.0099993423245121, 0.0000000000000000, 0.0001146868659489 ] forces: - [ 0.0000462800000000, 0.0002031400000000, -0.0004457500000000 ] - [ -0.0016258100000000, -0.0008667000000000, 0.0001435300000000 ] - [ -0.0005689200000000, -0.0008062100000000, 0.0003894600000000 ] - [ -0.0008073900000000, -0.0004788900000000, 0.0004607200000000 ] - [ 0.0007267000000000, -0.0004233700000000, -0.0005031100000000 ] - [ 0.0006689700000000, -0.0006995300000000, -0.0005288300000000 ] - [ 0.0004035200000000, -0.0012945000000000, -0.0012713100000000 ] - [ 0.0010461100000000, 0.0000826700000000, -0.0007623200000000 ] - [ -0.0006340400000000, -0.0156624700000000, -0.0103114000000000 ] - [ -0.0059241900000000, -0.0108483900000000, -0.0078326700000000 ] - [ -0.0021695600000000, -0.0137640900000000, -0.0071679000000000 ] - [ -0.0056772200000000, -0.0093969100000000, -0.0075782100000000 ] - [ 0.0015693800000000, -0.0097563900000000, 0.0102840100000000 ] - [ 0.0094936100000000, -0.0148500000000000, 0.0103855400000000 ] - [ 0.0047680200000000, -0.0109852900000000, 0.0076948600000000 ] - [ 0.0050169400000000, -0.0114837700000000, 0.0079855200000000 ] - [ 0.0431641300000000, 0.0376923500000000, 0.0105677100000000 ] - [ -0.0169011000000000, -0.0099971300000000, 0.0076030400000000 ] - [ -0.0164197300000000, -0.0091389400000000, 0.0082672700000000 ] - [ -0.0159431100000000, -0.0087530900000000, 0.0076095500000000 ] - [ 0.0046378700000000, 0.0019803600000000, 0.0015814400000000 ] - [ 0.0028747700000000, 0.0019244900000000, 0.0014121700000000 ] - [ 0.0058793700000000, 0.0020369000000000, 0.0003768700000000 ] - [ 0.0028193900000000, 0.0025852900000000, 0.0016960700000000 ] - [ -0.0031397300000000, 0.0021749400000000, -0.0019136700000000 ] - [ -0.0002231000000000, -0.0011336900000000, -0.0012238400000000 ] - [ -0.0030798700000000, 0.0017580500000000, -0.0013992400000000 ] - [ -0.0024395100000000, 0.0022365000000000, -0.0016582200000000 ] - [ 0.0162403700000000, -0.0081384100000000, -0.0071151300000000 ] - [ 0.0157256800000000, -0.0100684200000000, -0.0082734200000000 ] - [ 0.0149438700000000, -0.0090175800000000, -0.0081529900000000 ] - [ 0.0150965700000000, -0.0084095700000000, -0.0073869100000000 ] - [ -0.0070496000000000, 0.0169060500000000, -0.0016586200000000 ] - [ -0.0058387300000000, 0.0081893900000000, 0.0004562400000000 ] - [ -0.0083402900000000, 0.0102815900000000, 0.0004372200000000 ] - [ -0.0081605000000000, 0.0094960700000000, 0.0009278100000000 ] - [ 0.0019682100000000, 0.0086125900000000, 0.0051096300000000 ] - [ 0.0010598800000000, 0.0094952400000000, 0.0053400700000000 ] - [ 0.0025788100000000, 0.0080299200000000, 0.0047117600000000 ] - [ 0.0001809800000000, 0.0087915000000000, 0.0050110600000000 ] - [ 0.0012292100000000, -0.0001041600000000, -0.0033971400000000 ] - [ 0.0028523800000000, -0.0003060600000000, -0.0038880800000000 ] - [ 0.0020427900000000, -0.0001324900000000, -0.0038219200000000 ] - [ 0.0023360000000000, -0.0001434300000000, -0.0038633100000000 ] - [ -0.0021165800000000, -0.0003366400000000, 0.0039763900000000 ] - [ -0.0028877500000000, 0.0008526500000000, 0.0037453800000000 ] - [ -0.0021184800000000, -0.0000271900000000, 0.0038371300000000 ] - [ -0.0024017500000000, -0.0001730400000000, 0.0040063100000000 ] - [ 0.0036810000000000, -0.0056378000000000, 0.0114991500000000 ] - [ 0.0037235000000000, -0.0039131300000000, 0.0114322300000000 ] - [ 0.0034372800000000, -0.0019647200000000, 0.0114865000000000 ] - [ 0.0037184900000000, -0.0041556300000000, 0.0113087400000000 ] - [ -0.0015904800000000, 0.0087601900000000, -0.0044026000000000 ] - [ -0.0012040900000000, 0.0077371400000000, -0.0056841100000000 ] - [ -0.0020064000000000, 0.0086050600000000, -0.0053878900000000 ] - [ -0.0015653600000000, 0.0085044100000000, -0.0050573200000000 ] - [ -0.0823232200000000, -0.0381565100000000, -0.0177156200000000 ] - [ 0.0131148200000000, 0.0118089600000000, -0.0047164500000000 ] - [ 0.0112805500000000, 0.0123051200000000, -0.0051457100000000 ] - [ 0.0117318800000000, 0.0115266800000000, -0.0050592800000000 ] - [ 0.0051192400000000, -0.0010814500000000, 0.0002806700000000 ] - [ -0.0063796800000000, -0.0084071300000000, -0.0029958600000000 ] - [ -0.0088366700000000, -0.0072578500000000, -0.0039355200000000 ] - [ -0.0086534100000000, -0.0075124700000000, -0.0040135700000000 ] - [ -0.0112060200000000, 0.0112615500000000, 0.0050631700000000 ] - [ -0.0120074700000000, 0.0122612000000000, 0.0047421600000000 ] - [ -0.0112072400000000, 0.0117534900000000, 0.0050097800000000 ] - [ -0.0120050400000000, 0.0094975800000000, 0.0053396800000000 ] - [ 0.0083707600000000, -0.0077290500000000, 0.0039612400000000 ] - [ 0.0091590900000000, -0.0070424200000000, 0.0040125100000000 ] - [ 0.0094851300000000, -0.0066201800000000, 0.0033691900000000 ] - [ 0.0087400800000000, -0.0078133500000000, 0.0039765800000000 ] - [ 0.0076628300000000, 0.0094797400000000, -0.0006878900000000 ] - [ 0.0109212200000000, 0.0116061600000000, -0.0001155100000000 ] - [ 0.0082733600000000, 0.0097646900000000, -0.0007287300000000 ] - [ 0.0082151600000000, 0.0098546600000000, -0.0010014100000000 ] - [ -0.0032795200000000, -0.0042036000000000, -0.0108884300000000 ] - [ -0.0022121800000000, -0.0012571500000000, -0.0053836400000000 ] - [ -0.0034763000000000, -0.0037873300000000, -0.0112422300000000 ] - [ -0.0035841200000000, -0.0043201700000000, -0.0111826100000000 ]- atom: 57 displacement: [ -0.0099993423245121, 0.0000000000000000, -0.0001146868659489 ] forces: - [ -0.0015169200000000, -0.0011666200000000, 0.0013837900000000 ] - [ 0.0001670000000000, -0.0000980200000000, 0.0008114700000000 ] - [ -0.0008896000000000, -0.0001505900000000, 0.0005658800000000 ] - [ -0.0006495000000000, -0.0004795600000000, 0.0004949700000000 ] - [ 0.0007291700000000, -0.0005379200000000, -0.0004537500000000 ] - [ 0.0007918100000000, -0.0002606100000000, -0.0004259900000000 ] - [ 0.0010531000000000, 0.0003366300000000, 0.0003166700000000 ] - [ 0.0004132600000000, -0.0010427400000000, -0.0001953300000000 ] - [ -0.0089214100000000, -0.0056891400000000, -0.0053583200000000 ] - [ -0.0036688700000000, -0.0106138300000000, -0.0078880300000000 ] - [ -0.0074251000000000, -0.0076676200000000, -0.0085314200000000 ] - [ -0.0039104900000000, -0.0120409200000000, -0.0081384200000000 ] - [ 0.0080269400000000, -0.0116994300000000, 0.0054062800000000 ] - [ 0.0003134200000000, -0.0067898500000000, 0.0056091500000000 ] - [ 0.0048071300000000, -0.0104588200000000, 0.0080233900000000 ] - [ 0.0045793300000000, -0.0099607600000000, 0.0077333300000000 ] - [ -0.0769990900000000, -0.0578293200000000, 0.0046513300000000 ] - [ -0.0148936900000000, -0.0075124600000000, 0.0077353100000000 ] - [ -0.0153931600000000, -0.0083587700000000, 0.0070623900000000 ] - [ -0.0158711700000000, -0.0087604300000000, 0.0077440800000000 ] - [ 0.0014374000000000, 0.0021399000000000, 0.0011629200000000 ] - [ 0.0031838700000000, 0.0021964800000000, 0.0013325800000000 ] - [ 0.0001828800000000, 0.0020737000000000, 0.0023750400000000 ] - [ 0.0032439500000000, 0.0015425400000000, 0.0010474400000000 ] - [ -0.0029202500000000, 0.0019389400000000, -0.0008271400000000 ] - [ -0.0057962700000000, 0.0052244400000000, -0.0015377900000000 ] - [ -0.0029808100000000, 0.0023666000000000, -0.0013455100000000 ] - [ -0.0036187300000000, 0.0018873400000000, -0.0010862800000000 ] - [ 0.0155605500000000, -0.0093839800000000, -0.0082523400000000 ] - [ 0.0160999900000000, -0.0074478300000000, -0.0070720000000000 ] - [ 0.0168710900000000, -0.0084908100000000, -0.0071971200000000 ] - [ 0.0167115300000000, -0.0090946800000000, -0.0079636000000000 ] - [ -0.0092806300000000, 0.0022244300000000, 0.0034304800000000 ] - [ -0.0104891700000000, 0.0110059400000000, 0.0012888200000000 ] - [ -0.0079822500000000, 0.0088705000000000, 0.0013217600000000 ] - [ -0.0081772400000000, 0.0097119000000000, 0.0008181200000000 ] - [ 0.0014126000000000, 0.0082078700000000, 0.0053189600000000 ] - [ 0.0023153800000000, 0.0073371200000000, 0.0050906200000000 ] - [ 0.0008117000000000, 0.0087878500000000, 0.0057195900000000 ] - [ 0.0032050800000000, 0.0080275500000000, 0.0054171500000000 ] - [ 0.0032447800000000, -0.0002405700000000, -0.0042462900000000 ] - [ 0.0016149700000000, -0.0000601200000000, -0.0037600000000000 ] - [ 0.0024241900000000, -0.0002310400000000, -0.0038232700000000 ] - [ 0.0021328900000000, -0.0002199700000000, -0.0037866100000000 ] - [ -0.0023511200000000, -0.0000229000000000, 0.0036711700000000 ] - [ -0.0015964300000000, -0.0012075600000000, 0.0039112200000000 ] - [ -0.0023495200000000, -0.0003388000000000, 0.0038109400000000 ] - [ -0.0020679800000000, -0.0001917800000000, 0.0036433500000000 ] - [ 0.0033156500000000, -0.0023271600000000, 0.0110521800000000 ] - [ 0.0032808200000000, -0.0040618600000000, 0.0111235900000000 ] - [ 0.0035616500000000, -0.0060274300000000, 0.0110620500000000 ] - [ 0.0032854700000000, -0.0038232800000000, 0.0112476400000000 ] - [ -0.0018199200000000, 0.0080610000000000, -0.0060449700000000 ] - [ -0.0021763300000000, 0.0090871800000000, -0.0047416700000000 ] - [ -0.0013721200000000, 0.0082122300000000, -0.0050424900000000 ] - [ -0.0018106800000000, 0.0083110200000000, -0.0053743900000000 ] - [ 0.1075062900000000, 0.0642592900000000, 0.0074887800000000 ] - [ 0.0101701500000000, 0.0113618800000000, -0.0053651900000000 ] - [ 0.0119978300000000, 0.0108621100000000, -0.0049429700000000 ] - [ 0.0115527300000000, 0.0116423600000000, -0.0050282400000000 ] - [ -0.0229713000000000, -0.0140982200000000, -0.0083640000000000 ] - [ -0.0111129400000000, -0.0066646900000000, -0.0049969100000000 ] - [ -0.0087105800000000, -0.0077991000000000, -0.0040514600000000 ] - [ -0.0088995400000000, -0.0075436300000000, -0.0039780500000000 ] - [ -0.0120737700000000, 0.0119144600000000, 0.0050288900000000 ] - [ -0.0112959600000000, 0.0109078400000000, 0.0053315300000000 ] - [ -0.0120761200000000, 0.0114134300000000, 0.0050797200000000 ] - [ -0.0112797000000000, 0.0136586200000000, 0.0047496800000000 ] - [ 0.0092001800000000, -0.0073248400000000, 0.0040213400000000 ] - [ 0.0083899500000000, -0.0080068500000000, 0.0039818100000000 ] - [ 0.0080642000000000, -0.0084407300000000, 0.0046241000000000 ] - [ 0.0088116700000000, -0.0072449100000000, 0.0040155800000000 ] - [ 0.0086680000000000, 0.0097350900000000, -0.0010525400000000 ] - [ 0.0054774000000000, 0.0076217800000000, -0.0016189200000000 ] - [ 0.0080620400000000, 0.0094392500000000, -0.0010175500000000 ] - [ 0.0081172900000000, 0.0093468200000000, -0.0007471400000000 ] - [ -0.0037231000000000, -0.0037659400000000, -0.0116649000000000 ] - [ -0.0047816500000000, -0.0066861400000000, -0.0170979300000000 ] - [ -0.0035232600000000, -0.0041910200000000, -0.0113126300000000 ] - [ -0.0034189700000000, -0.0036608600000000, -0.0113739100000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004219000000000, 0.0000419400000000, 0.0007842800000000 ] - [ -0.0007296200000000, -0.0002576500000000, 0.0005471400000000 ] - [ -0.0005170900000000, -0.0014339700000000, 0.0000836800000000 ] - [ -0.0007250100000000, -0.0006171300000000, 0.0005128500000000 ] - [ 0.0009730800000000, -0.0006441200000000, -0.0004914500000000 ] - [ 0.0006258200000000, -0.0006703700000000, -0.0005843000000000 ] - [ 0.0001676800000000, -0.0001802800000000, -0.0007278600000000 ] - [ 0.0011885200000000, -0.0004897600000000, -0.0004413600000000 ] - [ -0.0070701600000000, -0.0164964300000000, -0.0082290100000000 ] - [ -0.0053592300000000, -0.0109475200000000, -0.0074660300000000 ] - [ -0.0026612600000000, -0.0137744300000000, -0.0054124100000000 ] - [ -0.0048957400000000, -0.0112632700000000, -0.0080972000000000 ] - [ 0.0034813900000000, -0.0090224900000000, 0.0075209700000000 ] - [ -0.0043824900000000, 0.0034943800000000, -0.0029867900000000 ] - [ 0.0059846000000000, -0.0121731500000000, 0.0077961700000000 ] - [ 0.0045234900000000, -0.0119556700000000, 0.0078078300000000 ] - [ 0.0305786600000000, 0.0661337400000000, 0.0092719700000000 ] - [ -0.0162831300000000, -0.0083832400000000, 0.0064172200000000 ] - [ -0.0168574000000000, -0.0109164300000000, 0.0104895400000000 ] - [ -0.0159453800000000, -0.0088878900000000, 0.0077599000000000 ] - [ 0.0019005100000000, 0.0024735600000000, 0.0014989300000000 ] - [ 0.0031180800000000, 0.0018543000000000, 0.0013704100000000 ] - [ 0.0127237900000000, 0.0041132600000000, -0.0021736900000000 ] - [ 0.0029909700000000, 0.0025021600000000, 0.0014809200000000 ] - [ -0.0031773300000000, 0.0026695700000000, -0.0013466700000000 ] - [ -0.0050906400000000, 0.0037675300000000, -0.0011088900000000 ] - [ -0.0028541300000000, 0.0012977200000000, -0.0014730100000000 ] - [ -0.0028953600000000, 0.0017046100000000, -0.0017411800000000 ] - [ 0.0175785600000000, -0.0078792200000000, -0.0066244400000000 ] - [ 0.0160582800000000, -0.0085830700000000, -0.0085887400000000 ] - [ 0.0143919600000000, -0.0092600400000000, -0.0083497900000000 ] - [ 0.0166769400000000, -0.0095556200000000, -0.0078549300000000 ] - [ -0.0030693100000000, 0.0154331400000000, -0.0017603800000000 ] - [ -0.0088188900000000, 0.0097925300000000, 0.0010220900000000 ] - [ -0.0100610100000000, 0.0162681000000000, -0.0006027800000000 ] - [ -0.0081995300000000, 0.0096940300000000, 0.0008975300000000 ] - [ 0.0017996700000000, 0.0087042300000000, 0.0050986100000000 ] - [ 0.0025252900000000, 0.0088553600000000, 0.0049071800000000 ] - [ 0.0018316800000000, 0.0081445800000000, 0.0052452700000000 ] - [ 0.0004813700000000, 0.0093362800000000, 0.0045010500000000 ] - [ 0.0011928700000000, -0.0002072600000000, -0.0017824800000000 ] - [ 0.0022703300000000, -0.0002638200000000, -0.0038471100000000 ] - [ 0.0024126300000000, -0.0001588900000000, -0.0041773000000000 ] - [ 0.0022345000000000, -0.0000727800000000, -0.0037983600000000 ] - [ -0.0022622000000000, -0.0005134000000000, 0.0037963200000000 ] - [ -0.0012101900000000, -0.0007789400000000, 0.0026713700000000 ] - [ -0.0021649900000000, 0.0002641400000000, 0.0040402700000000 ] - [ -0.0023904600000000, 0.0000597900000000, 0.0040960300000000 ] - [ 0.0025164900000000, -0.0018972100000000, 0.0103525500000000 ] - [ 0.0035821000000000, -0.0038630000000000, 0.0112896800000000 ] - [ 0.0042600800000000, 0.0021680000000000, 0.0127480600000000 ] - [ 0.0034451700000000, -0.0041388100000000, 0.0113270700000000 ] - [ -0.0004873400000000, 0.0086115100000000, -0.0037642600000000 ] - [ -0.0015647100000000, 0.0080532900000000, -0.0054563100000000 ] - [ -0.0019551100000000, 0.0086479800000000, -0.0052478000000000 ] - [ -0.0017926000000000, 0.0089715200000000, -0.0049141500000000 ] - [ -0.0382730900000000, -0.0913965000000000, 0.0051180600000000 ] - [ 0.0118544400000000, 0.0111374200000000, -0.0046902200000000 ] - [ 0.0123727300000000, 0.0127664300000000, -0.0052704400000000 ] - [ 0.0115828100000000, 0.0119146200000000, -0.0051291400000000 ] - [ -0.0098086500000000, -0.0112151900000000, -0.0035899100000000 ] - [ -0.0084682400000000, -0.0076104600000000, -0.0035560100000000 ] - [ -0.0090911100000000, -0.0067257200000000, -0.0045644000000000 ] - [ -0.0087977600000000, -0.0074072200000000, -0.0039360000000000 ] - [ -0.0118108500000000, 0.0115355300000000, 0.0049037900000000 ] - [ -0.0095570400000000, 0.0119320400000000, 0.0061008200000000 ] - [ -0.0113200500000000, 0.0115393700000000, 0.0052614400000000 ] - [ -0.0123106200000000, 0.0119566500000000, 0.0043172400000000 ] - [ 0.0068625800000000, -0.0074863800000000, 0.0051787900000000 ] - [ 0.0093172300000000, -0.0073106400000000, 0.0045407400000000 ] - [ 0.0096747500000000, -0.0066920200000000, 0.0033673100000000 ] - [ 0.0084502100000000, -0.0073827200000000, 0.0040533200000000 ] - [ 0.0085025500000000, 0.0089745100000000, -0.0013665200000000 ] - [ 0.0103723300000000, 0.0100349000000000, 0.0010146400000000 ] - [ 0.0085601000000000, 0.0101639300000000, -0.0006487900000000 ] - [ 0.0082700800000000, 0.0102987200000000, -0.0007420600000000 ] - [ -0.0033170500000000, -0.0043923400000000, -0.0111047000000000 ] - [ -0.0033980300000000, -0.0054160600000000, -0.0130033300000000 ] - [ -0.0037162700000000, -0.0035182600000000, -0.0113490500000000 ] - [ -0.0036233300000000, -0.0034720000000000, -0.0111917700000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010430800000000, -0.0009945100000000, 0.0001769200000000 ] - [ -0.0007239500000000, -0.0006915000000000, 0.0004101800000000 ] - [ -0.0009475800000000, 0.0004755300000000, 0.0008749300000000 ] - [ -0.0007341800000000, -0.0003426600000000, 0.0004424000000000 ] - [ 0.0004913100000000, -0.0003151000000000, -0.0004653000000000 ] - [ 0.0008374700000000, -0.0002877600000000, -0.0003725700000000 ] - [ 0.0012963700000000, -0.0007825200000000, -0.0002284600000000 ] - [ 0.0002714000000000, -0.0004775400000000, -0.0005125600000000 ] - [ -0.0025613300000000, -0.0049953900000000, -0.0074469600000000 ] - [ -0.0042375000000000, -0.0105020300000000, -0.0082449000000000 ] - [ -0.0069357800000000, -0.0076756600000000, -0.0103361500000000 ] - [ -0.0046864500000000, -0.0102092200000000, -0.0076177600000000 ] - [ 0.0061176600000000, -0.0124284100000000, 0.0082064800000000 ] - [ 0.0141688000000000, -0.0249267800000000, 0.0189973300000000 ] - [ 0.0036314600000000, -0.0092884500000000, 0.0079208100000000 ] - [ 0.0050544700000000, -0.0094989200000000, 0.0079049900000000 ] - [ -0.0651037400000000, -0.0856348300000000, 0.0060150500000000 ] - [ -0.0155174400000000, -0.0091241900000000, 0.0089323800000000 ] - [ -0.0149876700000000, -0.0066224400000000, 0.0049230100000000 ] - [ -0.0158664500000000, -0.0086261200000000, 0.0075880400000000 ] - [ 0.0041445700000000, 0.0016609700000000, 0.0012347800000000 ] - [ 0.0029467200000000, 0.0022681700000000, 0.0013705900000000 ] - [ -0.0067727800000000, -0.0001417300000000, 0.0048896800000000 ] - [ 0.0030665700000000, 0.0016123900000000, 0.0012580100000000 ] - [ -0.0028811200000000, 0.0014608200000000, -0.0013939300000000 ] - [ -0.0009800300000000, 0.0004142900000000, -0.0016434600000000 ] - [ -0.0032049200000000, 0.0028209200000000, -0.0012665300000000 ] - [ -0.0031708400000000, 0.0024133200000000, -0.0009987600000000 ] - [ 0.0142543500000000, -0.0096198400000000, -0.0087010400000000 ] - [ 0.0157736000000000, -0.0089199300000000, -0.0067802000000000 ] - [ 0.0174260200000000, -0.0082592200000000, -0.0069992800000000 ] - [ 0.0151535900000000, -0.0079725800000000, -0.0074989800000000 ] - [ -0.0133671500000000, 0.0037186900000000, 0.0035467700000000 ] - [ -0.0075451200000000, 0.0094267900000000, 0.0007315000000000 ] - [ -0.0063166300000000, 0.0030710400000000, 0.0023177800000000 ] - [ -0.0081375200000000, 0.0095068600000000, 0.0008513700000000 ] - [ 0.0015743800000000, 0.0081172700000000, 0.0053206200000000 ] - [ 0.0008654300000000, 0.0079689000000000, 0.0055104900000000 ] - [ 0.0015402400000000, 0.0086808900000000, 0.0051766800000000 ] - [ 0.0028905200000000, 0.0074283200000000, 0.0059088700000000 ] - [ 0.0032845600000000, -0.0001499700000000, -0.0058767400000000 ] - [ 0.0021927800000000, -0.0000983400000000, -0.0037957900000000 ] - [ 0.0020575200000000, -0.0002103300000000, -0.0034682100000000 ] - [ 0.0022301100000000, -0.0002922200000000, -0.0038430300000000 ] - [ -0.0022062400000000, 0.0001451900000000, 0.0038469200000000 ] - [ -0.0032525200000000, 0.0003819300000000, 0.0049618300000000 ] - [ -0.0023031800000000, -0.0006262900000000, 0.0036040700000000 ] - [ -0.0020736500000000, -0.0004227200000000, 0.0035460900000000 ] - [ 0.0044670200000000, -0.0060493000000000, 0.0121727600000000 ] - [ 0.0034222500000000, -0.0041085100000000, 0.0112506400000000 ] - [ 0.0027435300000000, -0.0102145000000000, 0.0097728800000000 ] - [ 0.0035608600000000, -0.0038280600000000, 0.0112143200000000 ] - [ -0.0029085200000000, 0.0081863400000000, -0.0066775400000000 ] - [ -0.0018106800000000, 0.0087635100000000, -0.0049679700000000 ] - [ -0.0014181000000000, 0.0081731500000000, -0.0051742000000000 ] - [ -0.0015859500000000, 0.0078549600000000, -0.0055058200000000 ] - [ 0.0643895400000000, 0.1167297600000000, -0.0153797700000000 ] - [ 0.0114163700000000, 0.0120281200000000, -0.0054105200000000 ] - [ 0.0109254800000000, 0.0104192300000000, -0.0048303600000000 ] - [ 0.0116976000000000, 0.0112599000000000, -0.0049687900000000 ] - [ -0.0077577700000000, -0.0038493100000000, -0.0044112200000000 ] - [ -0.0090913800000000, -0.0074369900000000, -0.0044690500000000 ] - [ -0.0084531500000000, -0.0083354400000000, -0.0034509200000000 ] - [ -0.0087464900000000, -0.0076534700000000, -0.0040689400000000 ] - [ -0.0114750900000000, 0.0116317000000000, 0.0051904500000000 ] - [ -0.0136952900000000, 0.0112231700000000, 0.0040071700000000 ] - [ -0.0119689600000000, 0.0116355200000000, 0.0048344400000000 ] - [ -0.0109746200000000, 0.0112476600000000, 0.0057747800000000 ] - [ 0.0106517100000000, -0.0075779000000000, 0.0028450900000000 ] - [ 0.0082310600000000, -0.0077508000000000, 0.0034814200000000 ] - [ 0.0078637000000000, -0.0083715100000000, 0.0046441400000000 ] - [ 0.0090917600000000, -0.0076723200000000, 0.0039507900000000 ] - [ 0.0078393600000000, 0.0102162600000000, -0.0003948300000000 ] - [ 0.0060119200000000, 0.0092022600000000, -0.0027213900000000 ] - [ 0.0077788700000000, 0.0090429200000000, -0.0011009500000000 ] - [ 0.0080691800000000, 0.0089103400000000, -0.0010046300000000 ] - [ -0.0036899000000000, -0.0035828100000000, -0.0114392500000000 ] - [ -0.0036197200000000, -0.0025886900000000, -0.0095959700000000 ] - [ -0.0032945100000000, -0.0044491800000000, -0.0111956700000000 ] - [ -0.0033831400000000, -0.0044911400000000, -0.0113490400000000 ]- atom: 57 displacement: [ -0.0004786055645323, 0.0000000000000000, 0.0099885402694087 ] forces: - [ -0.0000086800000000, 0.0000529000000000, 0.0000507400000000 ] - [ -0.0013635200000000, -0.0007557000000000, 0.0001449000000000 ] - [ -0.0006598600000000, -0.0007164900000000, 0.0001633800000000 ] - [ -0.0007451700000000, -0.0004649500000000, 0.0004512500000000 ] - [ 0.0006822800000000, -0.0004240800000000, -0.0005987400000000 ] - [ 0.0006347500000000, -0.0007457800000000, -0.0004917600000000 ] - [ 0.0004807500000000, -0.0008156400000000, -0.0009990700000000 ] - [ 0.0011204000000000, -0.0001380000000000, -0.0008141400000000 ] - [ -0.0065609700000000, -0.0071315200000000, -0.0039203600000000 ] - [ -0.0046538100000000, -0.0102851500000000, -0.0078625100000000 ] - [ -0.0061300900000000, -0.0096343400000000, -0.0052705100000000 ] - [ -0.0051393500000000, -0.0099002800000000, -0.0073815200000000 ] - [ 0.0041366500000000, -0.0112054700000000, 0.0099914600000000 ] - [ 0.0117877600000000, -0.0193785400000000, 0.0212325000000000 ] - [ 0.0049536800000000, -0.0107507800000000, 0.0078922000000000 ] - [ 0.0047079200000000, -0.0109790400000000, 0.0080992100000000 ] - [ -0.0224057000000000, -0.0164393100000000, 0.0229608800000000 ] - [ -0.0168023500000000, -0.0098327000000000, 0.0087324600000000 ] - [ -0.0159678700000000, -0.0090423000000000, 0.0084876700000000 ] - [ -0.0158525700000000, -0.0086767900000000, 0.0075998600000000 ] - [ 0.0042633500000000, 0.0028077200000000, 0.0013794900000000 ] - [ 0.0028441000000000, 0.0019546100000000, 0.0014363300000000 ] - [ 0.0071128000000000, 0.0018470700000000, -0.0004926100000000 ] - [ 0.0029865300000000, 0.0022501100000000, 0.0010525600000000 ] - [ -0.0030061400000000, 0.0020193400000000, -0.0016701200000000 ] - [ -0.0034802500000000, -0.0018223300000000, -0.0004265300000000 ] - [ -0.0029501500000000, 0.0019781300000000, -0.0015373100000000 ] - [ -0.0027875400000000, 0.0020762800000000, -0.0017419400000000 ] - [ 0.0163230000000000, -0.0083719700000000, -0.0071830500000000 ] - [ 0.0148316600000000, -0.0089162700000000, -0.0064478500000000 ] - [ 0.0162295900000000, -0.0084721600000000, -0.0074256400000000 ] - [ 0.0155370300000000, -0.0085476300000000, -0.0073196300000000 ] - [ -0.0127476700000000, 0.0019722000000000, 0.0012995100000000 ] - [ -0.0067712400000000, 0.0088214100000000, 0.0007711600000000 ] - [ -0.0085442600000000, 0.0110459900000000, 0.0005260300000000 ] - [ -0.0081251600000000, 0.0094973700000000, 0.0009090500000000 ] - [ 0.0017314200000000, 0.0083749000000000, 0.0052974700000000 ] - [ 0.0014529700000000, 0.0083328900000000, 0.0050211100000000 ] - [ 0.0019328400000000, 0.0084473700000000, 0.0048869300000000 ] - [ 0.0010664100000000, 0.0100096500000000, 0.0043488000000000 ] - [ 0.0019859200000000, 0.0014662800000000, -0.0025710800000000 ] - [ 0.0025409300000000, -0.0003059800000000, -0.0037329300000000 ] - [ 0.0020408000000000, -0.0002841100000000, -0.0037985600000000 ] - [ 0.0022683600000000, -0.0002144700000000, -0.0038535300000000 ] - [ -0.0022133000000000, -0.0001566800000000, 0.0039761400000000 ] - [ -0.0031124700000000, 0.0005634700000000, 0.0065826100000000 ] - [ -0.0022288100000000, -0.0001065900000000, 0.0039339900000000 ] - [ -0.0023119400000000, -0.0001564500000000, 0.0040143800000000 ] - [ 0.0036397400000000, -0.0060203000000000, 0.0115096400000000 ] - [ 0.0035840000000000, -0.0039127100000000, 0.0113186800000000 ] - [ 0.0036495600000000, -0.0009146900000000, 0.0114269100000000 ] - [ 0.0035683100000000, -0.0039699800000000, 0.0112985700000000 ] - [ 0.0022424000000000, 0.0088611900000000, 0.0002423600000000 ] - [ -0.0014732600000000, 0.0081610600000000, -0.0054405500000000 ] - [ -0.0017687100000000, 0.0083947200000000, -0.0052438200000000 ] - [ -0.0017037100000000, 0.0084094700000000, -0.0051888100000000 ] - [ 0.0037599000000000, 0.0242158600000000, -0.0523083000000000 ] - [ 0.0119044700000000, 0.0119361100000000, -0.0053945100000000 ] - [ 0.0115630300000000, 0.0113344400000000, -0.0052449900000000 ] - [ 0.0116248700000000, 0.0115099600000000, -0.0050758400000000 ] - [ -0.0010670000000000, -0.0044694000000000, -0.0049347900000000 ] - [ -0.0092350600000000, -0.0068433900000000, -0.0044088600000000 ] - [ -0.0088541100000000, -0.0074551700000000, -0.0041673300000000 ] - [ -0.0087117100000000, -0.0075459900000000, -0.0040204900000000 ] - [ -0.0116985000000000, 0.0113891000000000, 0.0048986900000000 ] - [ -0.0113314300000000, 0.0122830200000000, 0.0049909200000000 ] - [ -0.0116462800000000, 0.0117223900000000, 0.0049017400000000 ] - [ -0.0119216100000000, 0.0106463900000000, 0.0049613000000000 ] - [ 0.0083450800000000, -0.0075482300000000, 0.0041098800000000 ] - [ 0.0090296900000000, -0.0075190100000000, 0.0033892300000000 ] - [ 0.0087732100000000, -0.0082048100000000, 0.0044276100000000 ] - [ 0.0088112800000000, -0.0077585100000000, 0.0039134000000000 ] - [ 0.0082678300000000, 0.0097181500000000, -0.0009181200000000 ] - [ 0.0076158700000000, 0.0097884800000000, -0.0021566800000000 ] - [ 0.0082411100000000, 0.0095930100000000, -0.0008885800000000 ] - [ 0.0081475000000000, 0.0097367800000000, -0.0010355800000000 ] - [ -0.0035239600000000, -0.0040854000000000, -0.0113405100000000 ] - [ -0.0018101600000000, -0.0021785000000000, -0.0068461200000000 ] - [ -0.0035479800000000, -0.0039772200000000, -0.0112570200000000 ] - [ -0.0035573500000000, -0.0041430100000000, -0.0112207000000000 ]- atom: 57 displacement: [ 0.0004786055645323, 0.0000000000000000, -0.0099885402694087 ] forces: - [ -0.0014694300000000, -0.0010047200000000, 0.0008715900000000 ] - [ -0.0000968300000000, -0.0002038000000000, 0.0008114100000000 ] - [ -0.0007986500000000, -0.0002432100000000, 0.0007917300000000 ] - [ -0.0007134700000000, -0.0004935000000000, 0.0005043900000000 ] - [ 0.0007790400000000, -0.0005364400000000, -0.0003558100000000 ] - [ 0.0008234100000000, -0.0002158300000000, -0.0004624300000000 ] - [ 0.0009781400000000, -0.0001483500000000, 0.0000399300000000 ] - [ 0.0003384500000000, -0.0008212900000000, -0.0001407700000000 ] - [ -0.0030296900000000, -0.0142354000000000, -0.0118206500000000 ] - [ -0.0049342700000000, -0.0111649800000000, -0.0078553200000000 ] - [ -0.0034667400000000, -0.0118257400000000, -0.0104461600000000 ] - [ -0.0044504600000000, -0.0115509000000000, -0.0083363800000000 ] - [ 0.0054472200000000, -0.0102500000000000, 0.0057139900000000 ] - [ -0.0017952900000000, -0.0023249800000000, -0.0052356000000000 ] - [ 0.0046347200000000, -0.0106996500000000, 0.0078225400000000 ] - [ 0.0048797400000000, -0.0104769000000000, 0.0076100100000000 ] - [ -0.0090393200000000, -0.0006975400000000, -0.0077460400000000 ] - [ -0.0150212200000000, -0.0076753500000000, 0.0065992500000000 ] - [ -0.0158478300000000, -0.0084689600000000, 0.0068505400000000 ] - [ -0.0159673200000000, -0.0088327400000000, 0.0077477300000000 ] - [ 0.0017937200000000, 0.0013027200000000, 0.0013696100000000 ] - [ 0.0032127900000000, 0.0021662100000000, 0.0013037200000000 ] - [ -0.0010340000000000, 0.0022642800000000, 0.0032131000000000 ] - [ 0.0030718800000000, 0.0018750300000000, 0.0016908800000000 ] - [ -0.0030542000000000, 0.0021012200000000, -0.0010696500000000 ] - [ -0.0026263600000000, 0.0059109000000000, -0.0022838100000000 ] - [ -0.0031087000000000, 0.0021435800000000, -0.0012016900000000 ] - [ -0.0032728900000000, 0.0020443500000000, -0.0009951600000000 ] - [ 0.0154953300000000, -0.0091393600000000, -0.0081650500000000 ] - [ 0.0169914800000000, -0.0085885000000000, -0.0088994300000000 ] - [ 0.0155871400000000, -0.0090389800000000, -0.0079254200000000 ] - [ 0.0162878600000000, -0.0089662000000000, -0.0080313700000000 ] - [ -0.0036123600000000, 0.0171672000000000, 0.0004745300000000 ] - [ -0.0095668500000000, 0.0103830400000000, 0.0009826000000000 ] - [ -0.0077904700000000, 0.0081471200000000, 0.0012297500000000 ] - [ -0.0082110300000000, 0.0097064800000000, 0.0008428200000000 ] - [ 0.0016461900000000, 0.0084432800000000, 0.0051345800000000 ] - [ 0.0019225300000000, 0.0085005600000000, 0.0054141800000000 ] - [ 0.0014494300000000, 0.0083708200000000, 0.0055438600000000 ] - [ 0.0023087800000000, 0.0068136000000000, 0.0060869100000000 ] - [ 0.0024728300000000, -0.0018769000000000, -0.0050934200000000 ] - [ 0.0019293800000000, -0.0000620700000000, -0.0039096700000000 ] - [ 0.0024276500000000, -0.0000809600000000, -0.0038444900000000 ] - [ 0.0021996800000000, -0.0001532900000000, -0.0037883900000000 ] - [ -0.0022550200000000, -0.0002114800000000, 0.0036662300000000 ] - [ -0.0013231000000000, -0.0008837500000000, 0.0010762400000000 ] - [ -0.0022397600000000, -0.0002606100000000, 0.0037083800000000 ] - [ -0.0021566300000000, -0.0002111400000000, 0.0036276000000000 ] - [ 0.0033616200000000, -0.0019327100000000, 0.0110489800000000 ] - [ 0.0034211400000000, -0.0040578600000000, 0.0112378500000000 ] - [ 0.0033568300000000, -0.0070565400000000, 0.0111298100000000 ] - [ 0.0034380100000000, -0.0040018300000000, 0.0112590200000000 ] - [ -0.0055463000000000, 0.0079672800000000, -0.0105004000000000 ] - [ -0.0019049500000000, 0.0086610700000000, -0.0049883900000000 ] - [ -0.0016086200000000, 0.0084260900000000, -0.0051862700000000 ] - [ -0.0016737200000000, 0.0084103100000000, -0.0052417100000000 ] - [ 0.0187667000000000, -0.0011754800000000, 0.0418463700000000 ] - [ 0.0113843700000000, 0.0112349100000000, -0.0046874600000000 ] - [ 0.0117214700000000, 0.0118407900000000, -0.0048395800000000 ] - [ 0.0116586800000000, 0.0116619800000000, -0.0050102900000000 ] - [ -0.0165015800000000, -0.0105837700000000, -0.0029927600000000 ] - [ -0.0083048400000000, -0.0082195600000000, -0.0035650000000000 ] - [ -0.0086929500000000, -0.0075992400000000, -0.0038167400000000 ] - [ -0.0088342100000000, -0.0075119400000000, -0.0039658600000000 ] - [ -0.0115854100000000, 0.0117820300000000, 0.0051882100000000 ] - [ -0.0119517400000000, 0.0108885900000000, 0.0050983300000000 ] - [ -0.0116372900000000, 0.0114495300000000, 0.0051863800000000 ] - [ -0.0113636300000000, 0.0125370700000000, 0.0051250800000000 ] - [ 0.0092026100000000, -0.0075094000000000, 0.0038747900000000 ] - [ 0.0085160500000000, -0.0075393100000000, 0.0045994700000000 ] - [ 0.0087727000000000, -0.0068468600000000, 0.0035608400000000 ] - [ 0.0087336100000000, -0.0072991000000000, 0.0040733100000000 ] - [ 0.0080656000000000, 0.0094887000000000, -0.0008324500000000 ] - [ 0.0086933100000000, 0.0094093700000000, 0.0004077800000000 ] - [ 0.0080948500000000, 0.0096107300000000, -0.0008629800000000 ] - [ 0.0081894500000000, 0.0094695300000000, -0.0007155000000000 ] - [ -0.0034805100000000, -0.0038855500000000, -0.0112142400000000 ] - [ -0.0051799000000000, -0.0057960500000000, -0.0157006800000000 ] - [ -0.0034571300000000, -0.0039935300000000, -0.0113002700000000 ] - [ -0.0034497000000000, -0.0038261100000000, -0.0113370500000000 ]- atom: 61 displacement: [ 0.0099993423245121, 0.0000000000000000, 0.0001146868659489 ] forces: - [ 0.0017893700000000, -0.0001544600000000, -0.0001244700000000 ] - [ -0.0015039400000000, -0.0005629000000000, 0.0006647600000000 ] - [ -0.0006940700000000, -0.0002099900000000, 0.0006162400000000 ] - [ -0.0008254600000000, -0.0005192100000000, 0.0003986700000000 ] - [ 0.0008210600000000, -0.0002327400000000, -0.0003404200000000 ] - [ 0.0006397500000000, -0.0005374000000000, -0.0005504400000000 ] - [ 0.0011933200000000, -0.0018267700000000, -0.0011793400000000 ] - [ 0.0001623900000000, -0.0003124100000000, -0.0004598100000000 ] - [ -0.0032819300000000, -0.0124039200000000, -0.0087989300000000 ] - [ -0.0062908800000000, -0.0100351000000000, -0.0084711800000000 ] - [ -0.0039651200000000, -0.0083565700000000, -0.0091866100000000 ] - [ -0.0061970600000000, -0.0109299200000000, -0.0070747000000000 ] - [ 0.0002342700000000, -0.0098937500000000, 0.0175784500000000 ] - [ 0.0005775900000000, -0.0088658400000000, 0.0024209700000000 ] - [ 0.0051209300000000, -0.0100304800000000, 0.0075166800000000 ] - [ 0.0045248000000000, -0.0105694800000000, 0.0080081100000000 ] - [ 0.1034685700000000, -0.0514137600000000, 0.0572585200000000 ] - [ -0.0174092700000000, -0.0096627600000000, 0.0068880700000000 ] - [ -0.0155338900000000, -0.0086884600000000, 0.0077463700000000 ] - [ -0.0161815900000000, -0.0086052200000000, 0.0074806800000000 ] - [ 0.0029005800000000, 0.0022543700000000, 0.0016398400000000 ] - [ 0.0029420300000000, 0.0021102900000000, 0.0013128600000000 ] - [ 0.0075448000000000, 0.0045593000000000, 0.0072368000000000 ] - [ 0.0023470000000000, 0.0021085000000000, 0.0015419500000000 ] - [ -0.0010531900000000, 0.0027625100000000, -0.0006228400000000 ] - [ -0.0028864100000000, 0.0015182100000000, -0.0012281900000000 ] - [ -0.0032840200000000, 0.0021686700000000, -0.0012684800000000 ] - [ -0.0030014800000000, 0.0021589700000000, -0.0012461600000000 ] - [ 0.0158072800000000, -0.0077803000000000, -0.0069690500000000 ] - [ 0.0158246000000000, -0.0100232600000000, -0.0088820400000000 ] - [ 0.0181812100000000, -0.0092816900000000, -0.0073563500000000 ] - [ 0.0147422600000000, -0.0085636400000000, -0.0080696000000000 ] - [ -0.0082155000000000, 0.0072843300000000, 0.0031115700000000 ] - [ -0.0075211500000000, 0.0093858100000000, 0.0008599300000000 ] - [ -0.0084893700000000, 0.0102096200000000, 0.0007328700000000 ] - [ -0.0078728400000000, 0.0091580400000000, 0.0009650400000000 ] - [ 0.0019530500000000, 0.0084650400000000, 0.0051751000000000 ] - [ 0.0013785600000000, 0.0082522900000000, 0.0053191900000000 ] - [ 0.0034568500000000, 0.0089049900000000, 0.0038330100000000 ] - [ 0.0041447800000000, 0.0051685500000000, 0.0061541300000000 ] - [ 0.0024066500000000, -0.0008422100000000, -0.0050447900000000 ] - [ 0.0029662100000000, -0.0001818600000000, -0.0039516500000000 ] - [ 0.0021102600000000, -0.0002866800000000, -0.0039146400000000 ] - [ 0.0023348700000000, -0.0002269100000000, -0.0037573000000000 ] - [ -0.0013956600000000, -0.0011929300000000, 0.0041728600000000 ] - [ -0.0022548300000000, 0.0000190900000000, 0.0039712500000000 ] - [ -0.0022759600000000, -0.0001986200000000, 0.0037574000000000 ] - [ -0.0021318200000000, -0.0002535900000000, 0.0038419400000000 ] - [ 0.0035285800000000, -0.0033315600000000, 0.0109735200000000 ] - [ 0.0037101000000000, -0.0041012100000000, 0.0114942200000000 ] - [ 0.0021059400000000, -0.0053054600000000, 0.0106282700000000 ] - [ 0.0041765800000000, -0.0037113100000000, 0.0115038600000000 ] - [ -0.0011862100000000, 0.0086491600000000, -0.0050223100000000 ] - [ 0.0002195400000000, 0.0051899800000000, -0.0088315900000000 ] - [ -0.0014818400000000, 0.0082612800000000, -0.0052180100000000 ] - [ -0.0019329800000000, 0.0084575900000000, -0.0052813400000000 ] - [ 0.0257761600000000, 0.0105451900000000, 0.0034121400000000 ] - [ 0.0140190700000000, 0.0119057400000000, -0.0054123100000000 ] - [ 0.0115732800000000, 0.0112585000000000, -0.0051457600000000 ] - [ 0.0117569900000000, 0.0115579200000000, -0.0049919400000000 ] - [ -0.1535084900000000, 0.0395932700000000, -0.0674847800000000 ] - [ -0.0073759600000000, -0.0075880800000000, -0.0034149700000000 ] - [ -0.0089961400000000, -0.0076200400000000, -0.0039653300000000 ] - [ -0.0085312100000000, -0.0076020800000000, -0.0040521200000000 ] - [ -0.0109296100000000, 0.0106817600000000, 0.0050952300000000 ] - [ -0.0116746500000000, 0.0119049600000000, 0.0050934500000000 ] - [ -0.0120450800000000, 0.0134628300000000, 0.0046115300000000 ] - [ -0.0112546400000000, 0.0110339800000000, 0.0053284600000000 ] - [ 0.0076827600000000, -0.0081783700000000, 0.0036715000000000 ] - [ 0.0095256200000000, -0.0072459000000000, 0.0043079000000000 ] - [ 0.0076708800000000, -0.0078447000000000, 0.0045072400000000 ] - [ 0.0095279200000000, -0.0075503100000000, 0.0038395100000000 ] - [ 0.0088762100000000, 0.0101394600000000, -0.0013389900000000 ] - [ 0.0089993200000000, 0.0109482100000000, 0.0000726500000000 ] - [ 0.0077017800000000, 0.0092238800000000, -0.0008793700000000 ] - [ 0.0086942200000000, 0.0094320300000000, -0.0005452900000000 ] - [ -0.0041105200000000, -0.0046168600000000, -0.0123596500000000 ] - [ -0.0028278400000000, -0.0033662600000000, -0.0097203100000000 ] - [ -0.0036546500000000, -0.0037746900000000, -0.0113694500000000 ] - [ -0.0033427500000000, -0.0042546500000000, -0.0112121900000000 ]- atom: 61 displacement: [ -0.0099993423245121, 0.0000000000000000, -0.0001146868659489 ] forces: - [ -0.0031850000000000, -0.0007608300000000, 0.0010125200000000 ] - [ 0.0000388700000000, -0.0003932400000000, 0.0002850000000000 ] - [ -0.0007667000000000, -0.0007443500000000, 0.0003365900000000 ] - [ -0.0006343900000000, -0.0004354600000000, 0.0005550800000000 ] - [ 0.0006378700000000, -0.0007217000000000, -0.0006144900000000 ] - [ 0.0008214600000000, -0.0004211500000000, -0.0004046800000000 ] - [ 0.0002487800000000, 0.0008533000000000, 0.0002120400000000 ] - [ 0.0012980600000000, -0.0006445500000000, -0.0004938600000000 ] - [ -0.0063038600000000, -0.0090777400000000, -0.0068665400000000 ] - [ -0.0033224800000000, -0.0114323300000000, -0.0071965100000000 ] - [ -0.0056207700000000, -0.0131144400000000, -0.0064968800000000 ] - [ -0.0034028900000000, -0.0105394500000000, -0.0086026200000000 ] - [ 0.0093371200000000, -0.0116348600000000, -0.0019312900000000 ] - [ 0.0089946100000000, -0.0125642400000000, 0.0131995800000000 ] - [ 0.0044797300000000, -0.0114347700000000, 0.0081588800000000 ] - [ 0.0050799000000000, -0.0108980400000000, 0.0076707600000000 ] - [ -0.1302460100000000, 0.0315729700000000, -0.0388815200000000 ] - [ -0.0144565800000000, -0.0078409300000000, 0.0084264400000000 ] - [ -0.0163089200000000, -0.0087903800000000, 0.0075726700000000 ] - [ -0.0156515100000000, -0.0088735000000000, 0.0078330500000000 ] - [ 0.0031791200000000, 0.0018806800000000, 0.0010519500000000 ] - [ 0.0031170100000000, 0.0020205000000000, 0.0013848900000000 ] - [ -0.0013709100000000, -0.0004691200000000, -0.0044461800000000 ] - [ 0.0037129600000000, 0.0020192300000000, 0.0011521500000000 ] - [ -0.0050343900000000, 0.0013657800000000, -0.0020937600000000 ] - [ -0.0031713200000000, 0.0026052400000000, -0.0014733700000000 ] - [ -0.0027762000000000, 0.0019632000000000, -0.0014303700000000 ] - [ -0.0030562100000000, 0.0019744600000000, -0.0014511600000000 ] - [ 0.0160467600000000, -0.0096936300000000, -0.0083284400000000 ] - [ 0.0160158400000000, -0.0074685100000000, -0.0064449000000000 ] - [ 0.0136518900000000, -0.0081970000000000, -0.0079557200000000 ] - [ 0.0170918400000000, -0.0089169300000000, -0.0072458600000000 ] - [ -0.0081492800000000, 0.0119128200000000, -0.0013571400000000 ] - [ -0.0088033700000000, 0.0098023600000000, 0.0008977100000000 ] - [ -0.0078436500000000, 0.0089791500000000, 0.0010257300000000 ] - [ -0.0084586100000000, 0.0100233200000000, 0.0007969700000000 ] - [ 0.0014404600000000, 0.0083613500000000, 0.0052429000000000 ] - [ 0.0020107000000000, 0.0085716800000000, 0.0050991900000000 ] - [ -0.0000693300000000, 0.0079125600000000, 0.0066052500000000 ] - [ -0.0007088700000000, 0.0116016300000000, 0.0042756700000000 ] - [ 0.0020353700000000, 0.0004606300000000, -0.0025700700000000 ] - [ 0.0014802200000000, -0.0002021800000000, -0.0036542500000000 ] - [ 0.0023402100000000, -0.0001006600000000, -0.0036857000000000 ] - [ 0.0021197700000000, -0.0001583200000000, -0.0038458800000000 ] - [ -0.0030575800000000, 0.0008213900000000, 0.0034195900000000 ] - [ -0.0022016100000000, -0.0004012400000000, 0.0036388000000000 ] - [ -0.0021778300000000, -0.0001866900000000, 0.0038466700000000 ] - [ -0.0023214500000000, -0.0001320600000000, 0.0037631800000000 ] - [ 0.0034691700000000, -0.0046293500000000, 0.0115606000000000 ] - [ 0.0033096000000000, -0.0038579800000000, 0.0110441100000000 ] - [ 0.0048866300000000, -0.0026491100000000, 0.0118959500000000 ] - [ 0.0028435700000000, -0.0042411800000000, 0.0110326400000000 ] - [ -0.0022039600000000, 0.0081811800000000, -0.0053935300000000 ] - [ -0.0036358100000000, 0.0116668900000000, -0.0015530800000000 ] - [ -0.0019109000000000, 0.0085649700000000, -0.0052024200000000 ] - [ -0.0014579500000000, 0.0083669000000000, -0.0051376800000000 ] - [ -0.0021986400000000, 0.0125897100000000, -0.0133223900000000 ] - [ 0.0092788400000000, 0.0112758100000000, -0.0046629400000000 ] - [ 0.0117191800000000, 0.0119128900000000, -0.0049380800000000 ] - [ 0.0115370900000000, 0.0116097500000000, -0.0050886300000000 ] - [ 0.1306032600000000, -0.0521931300000000, 0.0562992000000000 ] - [ -0.0101575500000000, -0.0074753300000000, -0.0045635200000000 ] - [ -0.0085386900000000, -0.0074480100000000, -0.0040131600000000 ] - [ -0.0090041900000000, -0.0074637900000000, -0.0039248700000000 ] - [ -0.0123581700000000, 0.0124803700000000, 0.0049798200000000 ] - [ -0.0116247100000000, 0.0112683600000000, 0.0049846400000000 ] - [ -0.0112480100000000, 0.0097038300000000, 0.0054696600000000 ] - [ -0.0120415000000000, 0.0121352100000000, 0.0047550700000000 ] - [ 0.0098530300000000, -0.0068854000000000, 0.0043107200000000 ] - [ 0.0080129200000000, -0.0078152700000000, 0.0036728700000000 ] - [ 0.0098614100000000, -0.0072245600000000, 0.0034761000000000 ] - [ 0.0080034300000000, -0.0075146400000000, 0.0041387700000000 ] - [ 0.0074376100000000, 0.0090465400000000, -0.0004478000000000 ] - [ 0.0073392400000000, 0.0082503700000000, -0.0018220600000000 ] - [ 0.0086286900000000, 0.0099605500000000, -0.0008811100000000 ] - [ 0.0076358400000000, 0.0097498200000000, -0.0012146900000000 ] - [ -0.0028925800000000, -0.0033387800000000, -0.0101492500000000 ] - [ -0.0041867500000000, -0.0045875400000000, -0.0128028000000000 ] - [ -0.0033624200000000, -0.0041867000000000, -0.0111678200000000 ] - [ -0.0036765400000000, -0.0037063300000000, -0.0113263900000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003831500000000, 0.0002871700000000, 0.0004095900000000 ] - [ -0.0008159400000000, -0.0005301200000000, 0.0004921500000000 ] - [ -0.0007048400000000, -0.0008598700000000, 0.0003666000000000 ] - [ -0.0007120600000000, -0.0005484100000000, 0.0005250700000000 ] - [ 0.0008668600000000, -0.0005757200000000, -0.0004833700000000 ] - [ 0.0006611400000000, -0.0005703100000000, -0.0004558700000000 ] - [ 0.0002741800000000, 0.0016881300000000, 0.0005467800000000 ] - [ 0.0010700200000000, -0.0003211500000000, -0.0005523000000000 ] - [ -0.0057040200000000, -0.0113420800000000, -0.0084590200000000 ] - [ -0.0044221400000000, -0.0109376300000000, -0.0076182700000000 ] - [ -0.0050674700000000, -0.0132207000000000, -0.0061735000000000 ] - [ -0.0049048000000000, -0.0105594800000000, -0.0077443800000000 ] - [ 0.0054175300000000, -0.0074043100000000, 0.0056449900000000 ] - [ 0.0042832700000000, -0.0082239100000000, 0.0058424800000000 ] - [ 0.0048368700000000, -0.0115525700000000, 0.0078434400000000 ] - [ 0.0047406100000000, -0.0114776100000000, 0.0076723100000000 ] - [ -0.0560081600000000, 0.0265421500000000, -0.0105398200000000 ] - [ -0.0156929600000000, -0.0082700400000000, 0.0074881000000000 ] - [ -0.0158291000000000, -0.0093262100000000, 0.0077209300000000 ] - [ -0.0158950600000000, -0.0089343600000000, 0.0077656800000000 ] - [ 0.0019233200000000, 0.0019298900000000, 0.0015796700000000 ] - [ 0.0030518400000000, 0.0019789700000000, 0.0014070400000000 ] - [ 0.0005829800000000, 0.0011028500000000, -0.0039323300000000 ] - [ 0.0031604300000000, 0.0029461100000000, 0.0008035500000000 ] - [ -0.0023030600000000, 0.0021918000000000, -0.0023138000000000 ] - [ -0.0028708000000000, 0.0019076700000000, -0.0009944900000000 ] - [ -0.0028954800000000, 0.0016996500000000, -0.0014364900000000 ] - [ -0.0029918000000000, 0.0018543800000000, -0.0014862600000000 ] - [ 0.0154706700000000, -0.0083370000000000, -0.0080168800000000 ] - [ 0.0159161600000000, -0.0087076900000000, -0.0078750300000000 ] - [ 0.0151711800000000, -0.0088376700000000, -0.0080332000000000 ] - [ 0.0162447800000000, -0.0090362200000000, -0.0076088500000000 ] - [ -0.0125856600000000, 0.0108566000000000, -0.0036436300000000 ] - [ -0.0079215700000000, 0.0092792000000000, 0.0009197500000000 ] - [ -0.0082590300000000, 0.0098714900000000, 0.0009199600000000 ] - [ -0.0082802400000000, 0.0098291600000000, 0.0008579100000000 ] - [ 0.0016545500000000, 0.0085032200000000, 0.0051594800000000 ] - [ 0.0019082000000000, 0.0086567500000000, 0.0051204900000000 ] - [ 0.0024001300000000, 0.0087642000000000, 0.0047017200000000 ] - [ -0.0005919300000000, 0.0105502300000000, 0.0043617700000000 ] - [ 0.0018298200000000, -0.0004647800000000, -0.0023522600000000 ] - [ 0.0018918500000000, -0.0005070000000000, -0.0036564600000000 ] - [ 0.0024255400000000, 0.0001083100000000, -0.0039164200000000 ] - [ 0.0021960100000000, -0.0001510100000000, -0.0038225600000000 ] - [ -0.0031796100000000, 0.0002969400000000, 0.0048696100000000 ] - [ -0.0021982100000000, -0.0002616100000000, 0.0037071500000000 ] - [ -0.0021951400000000, -0.0000288200000000, 0.0038785300000000 ] - [ -0.0022824900000000, -0.0000767700000000, 0.0038660900000000 ] - [ 0.0048594200000000, -0.0033188500000000, 0.0113723900000000 ] - [ 0.0035063700000000, -0.0038635700000000, 0.0111793900000000 ] - [ 0.0024338400000000, -0.0025347300000000, 0.0109728300000000 ] - [ 0.0034945600000000, -0.0043098900000000, 0.0114394100000000 ] - [ -0.0016533300000000, 0.0084282600000000, -0.0053156100000000 ] - [ -0.0017270100000000, 0.0079595500000000, -0.0052832200000000 ] - [ -0.0018108400000000, 0.0086337200000000, -0.0052255700000000 ] - [ -0.0016557100000000, 0.0086195200000000, -0.0051123900000000 ] - [ 0.0181071000000000, 0.0079083900000000, -0.0016829100000000 ] - [ 0.0107603400000000, 0.0114935400000000, -0.0043901100000000 ] - [ 0.0119212400000000, 0.0123964700000000, -0.0049543200000000 ] - [ 0.0116656400000000, 0.0117098300000000, -0.0050575700000000 ] - [ 0.0365926800000000, -0.0518670200000000, 0.0183875200000000 ] - [ -0.0088339200000000, -0.0077673700000000, -0.0039102200000000 ] - [ -0.0088605900000000, -0.0072819600000000, -0.0039793400000000 ] - [ -0.0088431900000000, -0.0074294500000000, -0.0039478300000000 ] - [ -0.0125719000000000, 0.0124302100000000, 0.0056799600000000 ] - [ -0.0113656100000000, 0.0117318600000000, 0.0052872000000000 ] - [ -0.0114480800000000, 0.0116361400000000, 0.0050701400000000 ] - [ -0.0121316800000000, 0.0118069900000000, 0.0050086800000000 ] - [ 0.0090777500000000, -0.0073445000000000, 0.0046381800000000 ] - [ 0.0087920100000000, -0.0075301100000000, 0.0040430300000000 ] - [ 0.0094212200000000, -0.0073423900000000, 0.0039550800000000 ] - [ 0.0084919400000000, -0.0075300100000000, 0.0038941000000000 ] - [ 0.0080961300000000, 0.0098616900000000, 0.0017173700000000 ] - [ 0.0080782000000000, 0.0093435700000000, -0.0006811700000000 ] - [ 0.0084773600000000, 0.0100068000000000, -0.0007894700000000 ] - [ 0.0080644800000000, 0.0101172600000000, -0.0011560500000000 ] - [ -0.0037336300000000, -0.0043136200000000, -0.0112522900000000 ] - [ -0.0033686300000000, -0.0039361200000000, -0.0107215800000000 ] - [ -0.0035272800000000, -0.0037927000000000, -0.0112499700000000 ] - [ -0.0035921100000000, -0.0037032900000000, -0.0112913000000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010617300000000, -0.0012393900000000, 0.0005247400000000 ] - [ -0.0006450800000000, -0.0004276500000000, 0.0004646100000000 ] - [ -0.0007546500000000, -0.0000985700000000, 0.0005891200000000 ] - [ -0.0007478300000000, -0.0004099900000000, 0.0004295100000000 ] - [ 0.0005933600000000, -0.0003837400000000, -0.0004715500000000 ] - [ 0.0007987400000000, -0.0003894400000000, -0.0004989600000000 ] - [ 0.0011745900000000, -0.0026937900000000, -0.0015674500000000 ] - [ 0.0003897300000000, -0.0006381300000000, -0.0004025100000000 ] - [ -0.0039027700000000, -0.0101155700000000, -0.0072430200000000 ] - [ -0.0051734500000000, -0.0105242000000000, -0.0080796900000000 ] - [ -0.0045320000000000, -0.0082496600000000, -0.0095327700000000 ] - [ -0.0047023700000000, -0.0109020000000000, -0.0079454400000000 ] - [ 0.0041713000000000, -0.0140165800000000, 0.0100392600000000 ] - [ 0.0053236100000000, -0.0132431000000000, 0.0098614000000000 ] - [ 0.0047622800000000, -0.0099102400000000, 0.0078521000000000 ] - [ 0.0048560300000000, -0.0099846700000000, 0.0080204000000000 ] - [ 0.0245946100000000, -0.0437547400000000, 0.0261229200000000 ] - [ -0.0161177300000000, -0.0092087900000000, 0.0078574800000000 ] - [ -0.0159836400000000, -0.0081780400000000, 0.0076190000000000 ] - [ -0.0159262700000000, -0.0085690100000000, 0.0075755100000000 ] - [ 0.0041276100000000, 0.0022070700000000, 0.0011499300000000 ] - [ 0.0030098000000000, 0.0021449800000000, 0.0013188600000000 ] - [ 0.0055397700000000, 0.0029834300000000, 0.0066450200000000 ] - [ 0.0028910500000000, 0.0011809800000000, 0.0019225100000000 ] - [ -0.0037343200000000, 0.0019243400000000, -0.0004297100000000 ] - [ -0.0031913900000000, 0.0022194300000000, -0.0017309500000000 ] - [ -0.0031663800000000, 0.0024221400000000, -0.0012906900000000 ] - [ -0.0030698100000000, 0.0022695600000000, -0.0012378900000000 ] - [ 0.0163369800000000, -0.0091563800000000, -0.0072921100000000 ] - [ 0.0158990000000000, -0.0087901600000000, -0.0074634800000000 ] - [ 0.0166508900000000, -0.0086675200000000, -0.0073092100000000 ] - [ 0.0155741400000000, -0.0084650800000000, -0.0077320000000000 ] - [ -0.0037136600000000, 0.0083661600000000, 0.0054533600000000 ] - [ -0.0084109600000000, 0.0099100800000000, 0.0008372900000000 ] - [ -0.0080753000000000, 0.0093226100000000, 0.0008369400000000 ] - [ -0.0080534800000000, 0.0093677700000000, 0.0008977800000000 ] - [ 0.0017312000000000, 0.0083208100000000, 0.0052623000000000 ] - [ 0.0014779100000000, 0.0081684100000000, 0.0052998300000000 ] - [ 0.0009799000000000, 0.0080474000000000, 0.0057163200000000 ] - [ 0.0039898600000000, 0.0062667400000000, 0.0060606900000000 ] - [ 0.0026369500000000, 0.0000886600000000, -0.0052746700000000 ] - [ 0.0025770400000000, 0.0001315700000000, -0.0039678900000000 ] - [ 0.0020398000000000, -0.0004805300000000, -0.0037102300000000 ] - [ 0.0022652000000000, -0.0002242600000000, -0.0038031200000000 ] - [ -0.0012892300000000, -0.0006584300000000, 0.0027996100000000 ] - [ -0.0022640300000000, -0.0001138800000000, 0.0039188600000000 ] - [ -0.0022666500000000, -0.0003446600000000, 0.0037481500000000 ] - [ -0.0021794700000000, -0.0002974500000000, 0.0037593300000000 ] - [ 0.0021750900000000, -0.0046363400000000, 0.0111735200000000 ] - [ 0.0035049300000000, -0.0040995500000000, 0.0113668300000000 ] - [ 0.0046050800000000, -0.0054546200000000, 0.0115784100000000 ] - [ 0.0035177200000000, -0.0036564000000000, 0.0111085500000000 ] - [ -0.0017336500000000, 0.0083936800000000, -0.0051071800000000 ] - [ -0.0016619800000000, 0.0088590200000000, -0.0051406900000000 ] - [ -0.0015759300000000, 0.0081927200000000, -0.0051979000000000 ] - [ -0.0017311200000000, 0.0082062000000000, -0.0053093000000000 ] - [ 0.0051574700000000, 0.0152713500000000, -0.0084247100000000 ] - [ 0.0125071900000000, 0.0116642100000000, -0.0056838400000000 ] - [ 0.0113717100000000, 0.0107834400000000, -0.0051247100000000 ] - [ 0.0116236500000000, 0.0114616800000000, -0.0050257100000000 ] - [ -0.0546426200000000, 0.0365652300000000, -0.0266129300000000 ] - [ -0.0087182000000000, -0.0072963200000000, -0.0040782300000000 ] - [ -0.0086877200000000, -0.0077760900000000, -0.0040027900000000 ] - [ -0.0087033100000000, -0.0076293200000000, -0.0040347500000000 ] - [ -0.0107263300000000, 0.0107480300000000, 0.0044091300000000 ] - [ -0.0119185100000000, 0.0114395300000000, 0.0048004100000000 ] - [ -0.0118414300000000, 0.0115418800000000, 0.0050123300000000 ] - [ -0.0111576500000000, 0.0113643000000000, 0.0050758300000000 ] - [ 0.0084717400000000, -0.0077143800000000, 0.0033504900000000 ] - [ 0.0087562200000000, -0.0075300300000000, 0.0039399300000000 ] - [ 0.0081258000000000, -0.0077126000000000, 0.0040271600000000 ] - [ 0.0090577800000000, -0.0075296100000000, 0.0040881600000000 ] - [ 0.0082430900000000, 0.0093319000000000, -0.0034666500000000 ] - [ 0.0082533800000000, 0.0098483100000000, -0.0010773500000000 ] - [ 0.0078559200000000, 0.0091895900000000, -0.0009650100000000 ] - [ 0.0082698300000000, 0.0090802000000000, -0.0006003700000000 ] - [ -0.0032806000000000, -0.0036542900000000, -0.0112974900000000 ] - [ -0.0036425700000000, -0.0040294700000000, -0.0118268600000000 ] - [ -0.0034845400000000, -0.0041692600000000, -0.0112973700000000 ] - [ -0.0034196100000000, -0.0042594400000000, -0.0112564400000000 ]- atom: 61 displacement: [ -0.0004786055645323, 0.0000000000000000, 0.0099885402694087 ] forces: - [ -0.0007932600000000, 0.0001768500000000, 0.0000104300000000 ] - [ -0.0004796500000000, -0.0003502000000000, 0.0001672000000000 ] - [ -0.0007765000000000, -0.0005976400000000, 0.0003001300000000 ] - [ -0.0006913800000000, -0.0005338900000000, 0.0004561900000000 ] - [ 0.0006009500000000, -0.0005591600000000, -0.0006016800000000 ] - [ 0.0007838900000000, -0.0004827500000000, -0.0004837400000000 ] - [ 0.0000452000000000, -0.0008759000000000, -0.0012117700000000 ] - [ 0.0010580000000000, -0.0005791800000000, -0.0005764400000000 ] - [ -0.0049592400000000, -0.0109760500000000, -0.0072674800000000 ] - [ -0.0043747900000000, -0.0104940600000000, -0.0068955000000000 ] - [ -0.0062835300000000, -0.0071480500000000, -0.0046237400000000 ] - [ -0.0045988400000000, -0.0108765000000000, -0.0069559100000000 ] - [ 0.0066639200000000, -0.0129984500000000, 0.0091905700000000 ] - [ 0.0046360600000000, -0.0102934000000000, 0.0078522500000000 ] - [ 0.0047662500000000, -0.0110618100000000, 0.0081170500000000 ] - [ 0.0046919900000000, -0.0109086500000000, 0.0078765300000000 ] - [ 0.0327594600000000, -0.0277834500000000, 0.0531358300000000 ] - [ -0.0163250000000000, -0.0099139700000000, 0.0074290600000000 ] - [ -0.0160260100000000, -0.0087620700000000, 0.0077695400000000 ] - [ -0.0158902400000000, -0.0088566600000000, 0.0077306200000000 ] - [ 0.0038075500000000, 0.0023023600000000, 0.0011543300000000 ] - [ 0.0031500800000000, 0.0020639000000000, 0.0011959600000000 ] - [ 0.0024774300000000, 0.0001943700000000, 0.0003140000000000 ] - [ 0.0027480800000000, 0.0017044000000000, 0.0015365300000000 ] - [ -0.0051587800000000, 0.0022011700000000, -0.0017465900000000 ] - [ -0.0032022400000000, 0.0024127600000000, -0.0018500200000000 ] - [ -0.0027745200000000, 0.0021343800000000, -0.0017975500000000 ] - [ -0.0029649600000000, 0.0019046300000000, -0.0018033200000000 ] - [ 0.0149008000000000, -0.0080353000000000, -0.0084615100000000 ] - [ 0.0162902000000000, -0.0086389600000000, -0.0074845800000000 ] - [ 0.0154796900000000, -0.0084081300000000, -0.0072989300000000 ] - [ 0.0157185800000000, -0.0085009000000000, -0.0072712500000000 ] - [ -0.0000922500000000, 0.0012218600000000, 0.0064450200000000 ] - [ -0.0082119400000000, 0.0098077700000000, 0.0007005600000000 ] - [ -0.0081521600000000, 0.0096319900000000, 0.0007604200000000 ] - [ -0.0081964000000000, 0.0095940300000000, 0.0008797400000000 ] - [ 0.0016483400000000, 0.0084469100000000, 0.0051630700000000 ] - [ 0.0017118000000000, 0.0084958800000000, 0.0050037400000000 ] - [ 0.0016606800000000, 0.0085168200000000, 0.0049783500000000 ] - [ 0.0007049400000000, 0.0100525900000000, 0.0040498800000000 ] - [ 0.0007130600000000, 0.0012831000000000, -0.0043474800000000 ] - [ 0.0027495100000000, -0.0001183900000000, -0.0038676200000000 ] - [ 0.0022010300000000, -0.0002375900000000, -0.0037539800000000 ] - [ 0.0021743000000000, -0.0001476700000000, -0.0037458400000000 ] - [ -0.0013101800000000, -0.0000356500000000, 0.0043142800000000 ] - [ -0.0023535600000000, -0.0003152300000000, 0.0039348100000000 ] - [ -0.0022862400000000, -0.0000551900000000, 0.0040662300000000 ] - [ -0.0022892400000000, -0.0000257400000000, 0.0040048300000000 ] - [ 0.0028488400000000, -0.0042407800000000, 0.0111725800000000 ] - [ 0.0033971100000000, -0.0039705200000000, 0.0112032700000000 ] - [ 0.0029813800000000, -0.0027947700000000, 0.0102339500000000 ] - [ 0.0034262100000000, -0.0038825500000000, 0.0111528600000000 ] - [ -0.0017382500000000, 0.0082671200000000, -0.0051782300000000 ] - [ -0.0031563200000000, 0.0109997300000000, -0.0020427200000000 ] - [ -0.0016499700000000, 0.0082665800000000, -0.0051122400000000 ] - [ -0.0017765900000000, 0.0083306800000000, -0.0052359300000000 ] - [ 0.0152918500000000, 0.0120530700000000, -0.0062278200000000 ] - [ 0.0125476900000000, 0.0120337600000000, -0.0053952000000000 ] - [ 0.0117143000000000, 0.0110468800000000, -0.0051999900000000 ] - [ 0.0116276700000000, 0.0116575300000000, -0.0050624600000000 ] - [ -0.0635196100000000, 0.0130088800000000, -0.0639042100000000 ] - [ -0.0082509100000000, -0.0074316400000000, -0.0037553700000000 ] - [ -0.0087198300000000, -0.0075035800000000, -0.0040855000000000 ] - [ -0.0088312000000000, -0.0074736200000000, -0.0039706600000000 ] - [ -0.0123202900000000, 0.0122754000000000, 0.0054343400000000 ] - [ -0.0116683000000000, 0.0115221200000000, 0.0049474600000000 ] - [ -0.0116624300000000, 0.0103254800000000, 0.0051696100000000 ] - [ -0.0116480400000000, 0.0110868100000000, 0.0044118600000000 ] - [ 0.0093236300000000, -0.0074530400000000, 0.0041425600000000 ] - [ 0.0085689300000000, -0.0074369600000000, 0.0038938700000000 ] - [ 0.0084877000000000, -0.0081475900000000, 0.0041050000000000 ] - [ 0.0090389700000000, -0.0075707600000000, 0.0039173100000000 ] - [ 0.0079839800000000, 0.0108749400000000, 0.0037732600000000 ] - [ 0.0081357800000000, 0.0095037300000000, -0.0007656400000000 ] - [ 0.0082169000000000, 0.0097206500000000, -0.0008847900000000 ] - [ 0.0080798600000000, 0.0098223500000000, -0.0010790600000000 ] - [ -0.0019818500000000, -0.0041491500000000, -0.0081906700000000 ] - [ -0.0036415700000000, -0.0042399000000000, -0.0114852000000000 ] - [ -0.0035395300000000, -0.0041097400000000, -0.0112394900000000 ] - [ -0.0035169800000000, -0.0039663100000000, -0.0112349700000000 ]- atom: 61 displacement: [ 0.0004786055645323, 0.0000000000000000, -0.0099885402694087 ] forces: - [ -0.0006308000000000, -0.0011013600000000, 0.0009019000000000 ] - [ -0.0009804700000000, -0.0006074100000000, 0.0007847800000000 ] - [ -0.0006840800000000, -0.0003613400000000, 0.0006541600000000 ] - [ -0.0007730400000000, -0.0004227000000000, 0.0004986200000000 ] - [ 0.0008623900000000, -0.0003999300000000, -0.0003543100000000 ] - [ 0.0006786300000000, -0.0004765300000000, -0.0004725200000000 ] - [ 0.0014091700000000, -0.0001159600000000, 0.0002284700000000 ] - [ 0.0004062100000000, -0.0003804800000000, -0.0003804100000000 ] - [ -0.0046242100000000, -0.0104582700000000, -0.0084505500000000 ] - [ -0.0052025600000000, -0.0109537700000000, -0.0088180500000000 ] - [ -0.0033081300000000, -0.0142825100000000, -0.0110659100000000 ] - [ -0.0049813900000000, -0.0105700500000000, -0.0087565000000000 ] - [ 0.0028093400000000, -0.0085110500000000, 0.0067931500000000 ] - [ 0.0049649500000000, -0.0111619800000000, 0.0079016900000000 ] - [ 0.0048152000000000, -0.0103860900000000, 0.0076059500000000 ] - [ 0.0048884200000000, -0.0105363800000000, 0.0078439900000000 ] - [ -0.0636206800000000, 0.0099179500000000, -0.0377631700000000 ] - [ -0.0154837700000000, -0.0076069000000000, 0.0079269300000000 ] - [ -0.0157874100000000, -0.0087502300000000, 0.0075811600000000 ] - [ -0.0159253400000000, -0.0086572500000000, 0.0076221900000000 ] - [ 0.0022476000000000, 0.0018163200000000, 0.0016089200000000 ] - [ 0.0029057500000000, 0.0020568300000000, 0.0015660500000000 ] - [ 0.0035617100000000, 0.0039097400000000, 0.0023772000000000 ] - [ 0.0033083500000000, 0.0024239900000000, 0.0012094000000000 ] - [ -0.0009163600000000, 0.0018991300000000, -0.0010530500000000 ] - [ -0.0028563900000000, 0.0017120200000000, -0.0009091000000000 ] - [ -0.0032797100000000, 0.0019873100000000, -0.0009641700000000 ] - [ -0.0030927800000000, 0.0022147900000000, -0.0009587300000000 ] - [ 0.0169029000000000, -0.0094574300000000, -0.0068847700000000 ] - [ 0.0155261200000000, -0.0088691500000000, -0.0078604900000000 ] - [ 0.0163254600000000, -0.0091018900000000, -0.0080512100000000 ] - [ 0.0160990400000000, -0.0090106600000000, -0.0080781300000000 ] - [ -0.0161418500000000, 0.0178334100000000, -0.0045998600000000 ] - [ -0.0081331300000000, 0.0093982600000000, 0.0010599300000000 ] - [ -0.0081864700000000, 0.0095696900000000, 0.0009999800000000 ] - [ -0.0081450400000000, 0.0096114400000000, 0.0008794900000000 ] - [ 0.0017357700000000, 0.0083651200000000, 0.0052790400000000 ] - [ 0.0016728700000000, 0.0083155400000000, 0.0054389100000000 ] - [ 0.0017300700000000, 0.0082998300000000, 0.0054607200000000 ] - [ 0.0026655200000000, 0.0067778700000000, 0.0063889800000000 ] - [ 0.0037920000000000, -0.0016578000000000, -0.0033077400000000 ] - [ 0.0017195600000000, -0.0002386700000000, -0.0037951100000000 ] - [ 0.0022757800000000, -0.0001168800000000, -0.0039121900000000 ] - [ 0.0023025900000000, -0.0002073200000000, -0.0039213800000000 ] - [ -0.0031547100000000, -0.0003354600000000, 0.0033617600000000 ] - [ -0.0021206000000000, -0.0000401300000000, 0.0037300000000000 ] - [ -0.0021911200000000, -0.0002992800000000, 0.0036008700000000 ] - [ -0.0021882500000000, -0.0003288700000000, 0.0036610000000000 ] - [ 0.0041440300000000, -0.0037453000000000, 0.0113872200000000 ] - [ 0.0035953500000000, -0.0040161200000000, 0.0113541400000000 ] - [ 0.0040119600000000, -0.0051813100000000, 0.0123362000000000 ] - [ 0.0035687600000000, -0.0041044300000000, 0.0114083400000000 ] - [ -0.0016468800000000, 0.0085412100000000, -0.0052673000000000 ] - [ -0.0002588700000000, 0.0058509200000000, -0.0083546800000000 ] - [ -0.0017324500000000, 0.0085434200000000, -0.0053290800000000 ] - [ -0.0016072800000000, 0.0084806000000000, -0.0052069500000000 ] - [ 0.0079602200000000, 0.0111284400000000, -0.0039180800000000 ] - [ 0.0107513300000000, 0.0111449500000000, -0.0047030500000000 ] - [ 0.0115728800000000, 0.0121219400000000, -0.0048843900000000 ] - [ 0.0116584600000000, 0.0115154600000000, -0.0050209800000000 ] - [ 0.0450714800000000, -0.0275904300000000, 0.0556157600000000 ] - [ -0.0092976400000000, -0.0076172500000000, -0.0042325500000000 ] - [ -0.0088307500000000, -0.0075480700000000, -0.0039029000000000 ] - [ -0.0087211300000000, -0.0075788800000000, -0.0040175400000000 ] - [ -0.0109739200000000, 0.0109072100000000, 0.0046529300000000 ] - [ -0.0116188600000000, 0.0116486900000000, 0.0051341000000000 ] - [ -0.0116233300000000, 0.0128315400000000, 0.0049158600000000 ] - [ -0.0116401000000000, 0.0120864200000000, 0.0056676500000000 ] - [ 0.0082303000000000, -0.0075991600000000, 0.0038395000000000 ] - [ 0.0089783500000000, -0.0076158200000000, 0.0040908300000000 ] - [ 0.0090650600000000, -0.0069028300000000, 0.0038806700000000 ] - [ 0.0085138400000000, -0.0074816500000000, 0.0040696800000000 ] - [ 0.0083449200000000, 0.0083889100000000, -0.0054606700000000 ] - [ 0.0082000400000000, 0.0096941600000000, -0.0009995000000000 ] - [ 0.0081240100000000, 0.0094847100000000, -0.0008760900000000 ] - [ 0.0082588300000000, 0.0093835900000000, -0.0006835200000000 ] - [ -0.0050097500000000, -0.0038283200000000, -0.0143726200000000 ] - [ -0.0033555900000000, -0.0037496100000000, -0.0110855600000000 ] - [ -0.0034540400000000, -0.0038783700000000, -0.0113202000000000 ] - [ -0.0034763600000000, -0.0040200700000000, -0.0113251000000000 ]