# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6994288-8d6c-4350-849f-4d68f474fe4c/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 K2ZnBr4 / P2_1 (4) / materials id 23535](https://mdr.nims.go.jp/datasets/4b865074-f6e3-4461-9b3f-3ad366023e90) ## 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, 2 ]primitive_cell: lattice: - [ 7.225124950000000, 0.000000000000000, -0.012584650000000 ] # a - [ 0.000000000000000, 7.468481550000000, 0.000000000000000 ] # b - [ -2.887949410000000, 0.000000000000000, 8.573489190000000 ] # c points: - symbol: K # 1 coordinates: [ 0.769039250000000, 0.223686850000000, 0.570241790000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.230960750000000, 0.723686850000000, 0.429758210000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.712404730000000, 0.227384600000000, 0.049519770000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.287595270000000, 0.727384600000000, 0.950480230000000 ] mass: 39.098300 - symbol: Zn # 5 coordinates: [ 0.280363060000000, 0.262121980000000, 0.203406790000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.719636940000000, 0.762121980000000, 0.796593210000000 ] mass: 65.380000 - symbol: Br # 7 coordinates: [ 0.100272800000000, 0.293895690000000, 0.931297050000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.899727200000000, 0.793895690000000, 0.068702950000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.080360280000000, 0.285905120000000, 0.368647880000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.919639720000000, 0.785905120000000, 0.631352120000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.474788160000000, 0.994321020000000, 0.255819630000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.525211840000000, 0.494321020000000, 0.744180370000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.523269320000000, 0.497494730000000, 0.270802370000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.476730680000000, 0.997494730000000, 0.729197630000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.138487163491903, 0.000000000000000, 0.046648909590451 ] # a* - [ 0.000000000000000, 0.133896026026870, 0.000000000000000 ] # b* - [ 0.000203279253454, 0.000000000000000, 0.116707099994615 ] # c*unit_cell: lattice: - [ 7.225124950000000, 0.000000000000000, -0.012584650000000 ] # a - [ 0.000000000000000, 7.468481550000000, 0.000000000000000 ] # b - [ -2.887949410000000, 0.000000000000000, 8.573489190000000 ] # c points: - symbol: K # 1 coordinates: [ 0.769039250000000, 0.223686850000000, 0.570241790000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.230960750000000, 0.723686850000000, 0.429758210000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.712404730000000, 0.227384600000000, 0.049519770000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.287595270000000, 0.727384600000000, 0.950480230000000 ] mass: 39.098300 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.280363060000000, 0.262121980000000, 0.203406790000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.719636940000000, 0.762121980000000, 0.796593210000000 ] mass: 65.380000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.100272800000000, 0.293895690000000, 0.931297050000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.899727200000000, 0.793895690000000, 0.068702950000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.080360280000000, 0.285905120000000, 0.368647880000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.919639720000000, 0.785905120000000, 0.631352120000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.474788160000000, 0.994321020000000, 0.255819630000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.525211840000000, 0.494321020000000, 0.744180370000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.523269320000000, 0.497494730000000, 0.270802370000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.476730680000000, 0.997494730000000, 0.729197630000000 ] mass: 79.904000 reduced_to: 14supercell: lattice: - [ 14.450249899999999, 0.000000000000000, -0.025169300000000 ] # a - [ 0.000000000000000, 14.936963100000000, 0.000000000000000 ] # b - [ -5.775898820000000, 0.000000000000000, 17.146978380000000 ] # c points: - symbol: K # 1 coordinates: [ 0.384519625000000, 0.111843425000000, 0.285120895000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.884519625000000, 0.111843425000000, 0.285120895000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.384519625000000, 0.611843425000000, 0.285120895000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.884519625000000, 0.611843425000000, 0.285120895000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.384519625000000, 0.111843425000000, 0.785120895000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.884519625000000, 0.111843425000000, 0.785120895000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.384519625000000, 0.611843425000000, 0.785120895000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.884519625000000, 0.611843425000000, 0.785120895000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.115480375000000, 0.361843425000000, 0.214879105000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.615480375000000, 0.361843425000000, 0.214879105000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.115480375000000, 0.861843425000000, 0.214879105000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.615480375000000, 0.861843425000000, 0.214879105000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.115480375000000, 0.361843425000000, 0.714879105000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.615480375000000, 0.361843425000000, 0.714879105000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.115480375000000, 0.861843425000000, 0.714879105000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.615480375000000, 0.861843425000000, 0.714879105000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.356202365000000, 0.113692300000000, 0.024759885000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.856202365000000, 0.113692300000000, 0.024759885000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.356202365000000, 0.613692300000000, 0.024759885000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.856202365000000, 0.613692300000000, 0.024759885000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.356202365000000, 0.113692300000000, 0.524759885000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.856202365000000, 0.113692300000000, 0.524759885000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.356202365000000, 0.613692300000000, 0.524759885000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.856202365000000, 0.613692300000000, 0.524759885000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.143797635000000, 0.363692300000000, 0.475240115000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.643797635000000, 0.363692300000000, 0.475240115000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.143797635000000, 0.863692300000000, 0.475240115000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.643797635000000, 0.863692300000000, 0.475240115000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.143797635000000, 0.363692300000000, 0.975240115000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.643797635000000, 0.363692300000000, 0.975240115000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.143797635000000, 0.863692300000000, 0.975240115000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.643797635000000, 0.863692300000000, 0.975240115000000 ] mass: 39.098300 reduced_to: 25 - symbol: Zn # 33 coordinates: [ 0.140181530000000, 0.131060990000000, 0.101703395000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.640181530000000, 0.131060990000000, 0.101703395000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.140181530000000, 0.631060990000000, 0.101703395000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.640181530000000, 0.631060990000000, 0.101703395000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.140181530000000, 0.131060990000000, 0.601703395000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 38 coordinates: [ 0.640181530000000, 0.131060990000000, 0.601703395000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 39 coordinates: [ 0.140181530000000, 0.631060990000000, 0.601703395000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 40 coordinates: [ 0.640181530000000, 0.631060990000000, 0.601703395000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 41 coordinates: [ 0.359818470000000, 0.381060990000000, 0.398296605000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.859818470000000, 0.381060990000000, 0.398296605000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.359818470000000, 0.881060990000000, 0.398296605000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.859818470000000, 0.881060990000000, 0.398296605000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.359818470000000, 0.381060990000000, 0.898296605000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 46 coordinates: [ 0.859818470000000, 0.381060990000000, 0.898296605000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 47 coordinates: [ 0.359818470000000, 0.881060990000000, 0.898296605000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 48 coordinates: [ 0.859818470000000, 0.881060990000000, 0.898296605000000 ] mass: 65.380000 reduced_to: 41 - symbol: Br # 49 coordinates: [ 0.050136400000000, 0.146947845000000, 0.465648525000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.550136400000000, 0.146947845000000, 0.465648525000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.050136400000000, 0.646947845000000, 0.465648525000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.550136400000000, 0.646947845000000, 0.465648525000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.050136400000000, 0.146947845000000, 0.965648525000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.550136400000000, 0.146947845000000, 0.965648525000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.050136400000000, 0.646947845000000, 0.965648525000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.550136400000000, 0.646947845000000, 0.965648525000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.449863600000000, 0.396947845000000, 0.034351475000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.949863600000000, 0.396947845000000, 0.034351475000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.449863600000000, 0.896947845000000, 0.034351475000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.949863600000000, 0.896947845000000, 0.034351475000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.449863600000000, 0.396947845000000, 0.534351475000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 62 coordinates: [ 0.949863600000000, 0.396947845000000, 0.534351475000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 63 coordinates: [ 0.449863600000000, 0.896947845000000, 0.534351475000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 64 coordinates: [ 0.949863600000000, 0.896947845000000, 0.534351475000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 65 coordinates: [ 0.040180140000000, 0.142952560000000, 0.184323940000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.540180140000000, 0.142952560000000, 0.184323940000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.040180140000000, 0.642952560000000, 0.184323940000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.540180140000000, 0.642952560000000, 0.184323940000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.040180140000000, 0.142952560000000, 0.684323940000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.540180140000000, 0.142952560000000, 0.684323940000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.040180140000000, 0.642952560000000, 0.684323940000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.540180140000000, 0.642952560000000, 0.684323940000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.459819860000000, 0.392952560000000, 0.315676060000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.959819860000000, 0.392952560000000, 0.315676060000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.459819860000000, 0.892952560000000, 0.315676060000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.959819860000000, 0.892952560000000, 0.315676060000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.459819860000000, 0.392952560000000, 0.815676060000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.959819860000000, 0.392952560000000, 0.815676060000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.459819860000000, 0.892952560000000, 0.815676060000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.959819860000000, 0.892952560000000, 0.815676060000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.237394080000000, 0.497160510000000, 0.127909815000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.737394080000000, 0.497160510000000, 0.127909815000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.237394080000000, 0.997160510000000, 0.127909815000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.737394080000000, 0.997160510000000, 0.127909815000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.237394080000000, 0.497160510000000, 0.627909815000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 86 coordinates: [ 0.737394080000000, 0.497160510000000, 0.627909815000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 87 coordinates: [ 0.237394080000000, 0.997160510000000, 0.627909815000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 88 coordinates: [ 0.737394080000000, 0.997160510000000, 0.627909815000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 89 coordinates: [ 0.262605920000000, 0.247160510000000, 0.372090185000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.762605920000000, 0.247160510000000, 0.372090185000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.262605920000000, 0.747160510000000, 0.372090185000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.762605920000000, 0.747160510000000, 0.372090185000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.262605920000000, 0.247160510000000, 0.872090185000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 94 coordinates: [ 0.762605920000000, 0.247160510000000, 0.872090185000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 95 coordinates: [ 0.262605920000000, 0.747160510000000, 0.872090185000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 96 coordinates: [ 0.762605920000000, 0.747160510000000, 0.872090185000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 97 coordinates: [ 0.261634660000000, 0.248747365000000, 0.135401185000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.761634660000000, 0.248747365000000, 0.135401185000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.261634660000000, 0.748747365000000, 0.135401185000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.761634660000000, 0.748747365000000, 0.135401185000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.261634660000000, 0.248747365000000, 0.635401185000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.761634660000000, 0.248747365000000, 0.635401185000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.261634660000000, 0.748747365000000, 0.635401185000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.761634660000000, 0.748747365000000, 0.635401185000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.238365340000000, 0.498747365000000, 0.364598815000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 106 coordinates: [ 0.738365340000000, 0.498747365000000, 0.364598815000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 107 coordinates: [ 0.238365340000000, 0.998747365000000, 0.364598815000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 108 coordinates: [ 0.738365340000000, 0.998747365000000, 0.364598815000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 109 coordinates: [ 0.238365340000000, 0.498747365000000, 0.864598815000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 110 coordinates: [ 0.738365340000000, 0.498747365000000, 0.864598815000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 111 coordinates: [ 0.238365340000000, 0.998747365000000, 0.864598815000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 112 coordinates: [ 0.738365340000000, 0.998747365000000, 0.864598815000000 ] mass: 79.904000 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.187032760000000, 0.023343680000000, 0.048449810000000 ] - [ -0.022655470000000, 1.221465970000000, -0.023967010000000 ] - [ -0.014868720000000, -0.035497120000000, 1.413997300000000 ]- # 2 (K) - [ 1.187032760000000, -0.023343680000000, 0.048449810000000 ] - [ 0.022655470000000, 1.221465970000000, 0.023967010000000 ] - [ -0.014868720000000, 0.035497120000000, 1.413997300000000 ]- # 3 (K) - [ 1.269841180000000, 0.003063860000000, -0.085840910000000 ] - [ -0.011952390000000, 1.161846650000000, 0.009771610000000 ] - [ -0.018155600000000, 0.044997250000000, 1.076146100000000 ]- # 4 (K) - [ 1.269841180000000, -0.003063860000000, -0.085840910000000 ] - [ 0.011952390000000, 1.161846650000000, -0.009771610000000 ] - [ -0.018155600000000, -0.044997250000000, 1.076146100000000 ]- # 5 (Zn) - [ 1.728212480000000, -0.020542240000000, -0.017479220000000 ] - [ -0.023345320000000, 1.724757450000000, -0.041703440000000 ] - [ -0.012839690000000, -0.009185440000000, 1.732235880000000 ]- # 6 (Zn) - [ 1.728212480000000, 0.020542240000000, -0.017479220000000 ] - [ 0.023345320000000, 1.724757450000000, 0.041703440000000 ] - [ -0.012839690000000, 0.009185440000000, 1.732235880000000 ]- # 7 (Br) - [ -0.879688810000000, -0.046307270000000, -0.232049940000000 ] - [ -0.046851960000000, -0.786364750000000, 0.074601280000000 ] - [ -0.247744260000000, 0.069190790000000, -1.461824630000000 ]- # 8 (Br) - [ -0.879688810000000, 0.046307270000000, -0.232049940000000 ] - [ 0.046851960000000, -0.786364750000000, -0.074601280000000 ] - [ -0.247744260000000, -0.069190790000000, -1.461824630000000 ]- # 9 (Br) - [ -1.363033880000000, -0.016326090000000, 0.385688220000000 ] - [ -0.023764750000000, -0.775134230000000, -0.058611310000000 ] - [ 0.387946780000000, -0.070821140000000, -1.044264450000000 ]- # 10 (Br) - [ -1.363033880000000, 0.016326090000000, 0.385688220000000 ] - [ 0.023764750000000, -0.775134230000000, 0.058611310000000 ] - [ 0.387946780000000, 0.070821140000000, -1.044264450000000 ]- # 11 (Br) - [ -0.918541550000000, 0.124913740000000, -0.025628930000000 ] - [ 0.185710180000000, -1.324854500000000, 0.073824820000000 ] - [ -0.032950240000000, 0.033066180000000, -0.848055730000000 ]- # 12 (Br) - [ -0.918541550000000, -0.124913740000000, -0.025628930000000 ] - [ -0.185710180000000, -1.324854500000000, -0.073824820000000 ] - [ -0.032950240000000, -0.033066180000000, -0.848055730000000 ]- # 13 (Br) - [ -1.023822170000000, -0.143136680000000, -0.073139020000000 ] - [ -0.207672390000000, -1.221716590000000, -0.074279530000000 ] - [ -0.061388260000000, -0.056027620000000, -0.868234460000000 ]- # 14 (Br) - [ -1.023822170000000, 0.143136680000000, -0.073139020000000 ] - [ 0.207672390000000, -1.221716590000000, 0.074279530000000 ] - [ -0.061388260000000, 0.056027620000000, -0.868234460000000 ]dielectric_constant: - [ 2.916158830000000, 0.000000000000000, 0.005686720000000 ] - [ 0.000000000000000, 2.960479490000000, 0.000000000000000 ] - [ 0.005684570000000, 0.000000000000000, 2.907624430000000 ]displacements:- atom: 1 displacement: [ 0.0099999848308734, 0.0000000000000000, -0.0000174178730434 ] forces: - [ -0.0114771000000000, 0.0003309700000000, 0.0019282600000000 ] - [ -0.0000972200000000, 0.0003787100000000, 0.0000065400000000 ] - [ -0.0009736400000000, 0.0003439300000000, -0.0000332500000000 ] - [ -0.0006091700000000, 0.0003730600000000, -0.0000254900000000 ] - [ -0.0008980400000000, 0.0003516300000000, -0.0002145800000000 ] - [ -0.0006255000000000, 0.0003805200000000, 0.0001255100000000 ] - [ -0.0007612000000000, 0.0003830100000000, -0.0001027600000000 ] - [ -0.0007159700000000, 0.0003791100000000, -0.0000114800000000 ] - [ 0.0010580900000000, -0.0001257800000000, 0.0003175200000000 ] - [ 0.0009274200000000, 0.0010989800000000, 0.0000540400000000 ] - [ 0.0010579800000000, 0.0009140300000000, 0.0003146700000000 ] - [ 0.0009267800000000, -0.0001474800000000, -0.0000340800000000 ] - [ 0.0007795400000000, 0.0003613300000000, 0.0000294600000000 ] - [ 0.0006888100000000, 0.0004726700000000, 0.0000132500000000 ] - [ 0.0007796000000000, 0.0003884400000000, 0.0000379500000000 ] - [ 0.0006887200000000, 0.0003200700000000, 0.0000038400000000 ] - [ -0.0011602400000000, -0.0000215800000000, 0.0001003200000000 ] - [ 0.0000762500000000, 0.0000500100000000, 0.0007414000000000 ] - [ -0.0004678300000000, 0.0000450800000000, 0.0006700200000000 ] - [ -0.0002560500000000, 0.0000349100000000, 0.0006509400000000 ] - [ -0.0007397900000000, -0.0000162200000000, -0.0003703000000000 ] - [ -0.0000841200000000, 0.0000441600000000, 0.0008138300000000 ] - [ -0.0004018500000000, 0.0000134400000000, 0.0005247200000000 ] - [ -0.0003122000000000, 0.0000344500000000, 0.0006964800000000 ] - [ 0.0007141300000000, -0.0001721300000000, -0.0008785300000000 ] - [ 0.0003138400000000, 0.0003720300000000, -0.0004967700000000 ] - [ 0.0007044900000000, 0.0003078600000000, -0.0009153800000000 ] - [ 0.0003215100000000, -0.0002274700000000, -0.0004187000000000 ] - [ 0.0003501600000000, -0.0001113600000000, -0.0004502000000000 ] - [ 0.0004187100000000, 0.0001892500000000, -0.0007611200000000 ] - [ 0.0003431200000000, 0.0001995300000000, -0.0004244800000000 ] - [ 0.0004078000000000, -0.0000740600000000, -0.0007560200000000 ] - [ -0.0000408300000000, -0.0026050700000000, 0.0009074700000000 ] - [ 0.0015622200000000, -0.0025071800000000, -0.0021847200000000 ] - [ -0.0006064500000000, -0.0023272000000000, -0.0006666800000000 ] - [ -0.0007122500000000, -0.0022654900000000, -0.0007989100000000 ] - [ -0.0005754500000000, -0.0023007800000000, -0.0009426800000000 ] - [ -0.0003324100000000, -0.0024569500000000, 0.0003861400000000 ] - [ -0.0006085600000000, -0.0022957700000000, -0.0007856100000000 ] - [ -0.0007652600000000, -0.0022928200000000, -0.0007514100000000 ] - [ -0.0009109300000000, -0.0037477600000000, 0.0006438400000000 ] - [ 0.0011150200000000, -0.0018868000000000, 0.0007942300000000 ] - [ -0.0016830300000000, -0.0007109700000000, 0.0006819300000000 ] - [ 0.0013285600000000, -0.0027466900000000, 0.0008037900000000 ] - [ 0.0005656900000000, -0.0022992900000000, 0.0005997300000000 ] - [ 0.0007858300000000, -0.0022435000000000, 0.0008809200000000 ] - [ 0.0005372700000000, -0.0022875800000000, 0.0005323500000000 ] - [ 0.0007972800000000, -0.0023234100000000, 0.0009267200000000 ] - [ 0.0005767700000000, 0.0000630200000000, 0.0016775200000000 ] - [ 0.0013719400000000, 0.0003754800000000, 0.0019911700000000 ] - [ 0.0007383000000000, 0.0000567200000000, 0.0015728100000000 ] - [ 0.0008900800000000, 0.0001001500000000, 0.0015367700000000 ] - [ 0.0006564300000000, 0.0001389000000000, 0.0010837400000000 ] - [ 0.0006853000000000, 0.0000333000000000, 0.0023390800000000 ] - [ 0.0007886500000000, 0.0000689600000000, 0.0014968100000000 ] - [ 0.0008242400000000, 0.0000760300000000, 0.0016034500000000 ] - [ -0.0006721800000000, -0.0000138200000000, -0.0013910600000000 ] - [ -0.0009341800000000, 0.0001014800000000, -0.0016826800000000 ] - [ -0.0006592400000000, 0.0001670800000000, -0.0013082000000000 ] - [ -0.0009687700000000, 0.0000462200000000, -0.0017247100000000 ] - [ -0.0004343800000000, 0.0002131400000000, -0.0012001400000000 ] - [ -0.0009724600000000, 0.0000232000000000, -0.0016670900000000 ] - [ -0.0003166000000000, -0.0000518900000000, -0.0012598100000000 ] - [ -0.0010299500000000, 0.0001388300000000, -0.0017115400000000 ] - [ 0.0007521600000000, 0.0004926900000000, 0.0005193900000000 ] - [ 0.0033108100000000, 0.0009689200000000, 0.0000297500000000 ] - [ 0.0012917200000000, 0.0004073500000000, 0.0008968900000000 ] - [ 0.0014053600000000, 0.0004606100000000, 0.0009513100000000 ] - [ 0.0012339700000000, 0.0004362000000000, 0.0009900400000000 ] - [ 0.0016564700000000, 0.0004404500000000, 0.0006475300000000 ] - [ 0.0013127600000000, 0.0004356300000000, 0.0009543400000000 ] - [ 0.0014074400000000, 0.0004399200000000, 0.0009465500000000 ] - [ -0.0005512100000000, 0.0001745900000000, -0.0012524400000000 ] - [ -0.0017139100000000, 0.0004245600000000, -0.0008548400000000 ] - [ 0.0001202700000000, -0.0002308000000000, -0.0013800400000000 ] - [ -0.0018681100000000, 0.0004578300000000, -0.0008105800000000 ] - [ -0.0013354800000000, 0.0003986700000000, -0.0008727900000000 ] - [ -0.0014002000000000, 0.0004386000000000, -0.0009888600000000 ] - [ -0.0013424400000000, 0.0004591000000000, -0.0008639200000000 ] - [ -0.0013988400000000, 0.0004396800000000, -0.0010014300000000 ] - [ -0.0085532600000000, 0.0118494000000000, -0.0041400700000000 ] - [ -0.0086288800000000, 0.0117043900000000, -0.0040654500000000 ] - [ -0.0078425400000000, 0.0123894500000000, -0.0036393300000000 ] - [ -0.0091722700000000, 0.0121113300000000, -0.0039458600000000 ] - [ -0.0086152600000000, 0.0117897300000000, -0.0040384100000000 ] - [ -0.0085468600000000, 0.0117423700000000, -0.0041061400000000 ] - [ -0.0086467300000000, 0.0117753200000000, -0.0039422700000000 ] - [ -0.0086740800000000, 0.0119234300000000, -0.0042926100000000 ] - [ 0.0111741700000000, 0.0110136800000000, 0.0031353300000000 ] - [ 0.0082506200000000, 0.0114800900000000, 0.0039382700000000 ] - [ 0.0089162700000000, 0.0113403600000000, 0.0040761900000000 ] - [ 0.0084694000000000, 0.0118901600000000, 0.0040620800000000 ] - [ 0.0086923900000000, 0.0117546700000000, 0.0041148700000000 ] - [ 0.0084810300000000, 0.0117330000000000, 0.0040598000000000 ] - [ 0.0086530800000000, 0.0117968600000000, 0.0041256600000000 ] - [ 0.0085326900000000, 0.0117599000000000, 0.0040660600000000 ] - [ 0.0077501400000000, -0.0108701600000000, 0.0029672900000000 ] - [ 0.0063624400000000, -0.0106808600000000, 0.0027823000000000 ] - [ 0.0071924300000000, -0.0104813000000000, 0.0026592000000000 ] - [ 0.0070647700000000, -0.0103394500000000, 0.0026965500000000 ] - [ 0.0070756200000000, -0.0103992800000000, 0.0028267400000000 ] - [ 0.0069497400000000, -0.0105176400000000, 0.0024469000000000 ] - [ 0.0070962800000000, -0.0104189300000000, 0.0027361400000000 ] - [ 0.0071423500000000, -0.0103569500000000, 0.0026597100000000 ] - [ -0.0070233700000000, -0.0099280600000000, -0.0027021700000000 ] - [ -0.0071932100000000, -0.0104862700000000, -0.0027162800000000 ] - [ -0.0037390600000000, -0.0097461300000000, -0.0036024900000000 ] - [ -0.0075912300000000, -0.0100238100000000, -0.0028676100000000 ] - [ -0.0070507100000000, -0.0104165200000000, -0.0026511600000000 ] - [ -0.0071678000000000, -0.0103969600000000, -0.0026992100000000 ] - [ -0.0070017400000000, -0.0103971100000000, -0.0026528000000000 ] - [ -0.0072148800000000, -0.0103493200000000, -0.0027209500000000 ]- atom: 1 displacement: [ -0.0099999848308734, 0.0000000000000000, 0.0000174178730434 ] forces: - [ 0.0100214900000000, 0.0004201000000000, -0.0020226500000000 ] - [ -0.0013831400000000, 0.0003752300000000, -0.0000920300000000 ] - [ -0.0005064900000000, 0.0004104100000000, -0.0000527900000000 ] - [ -0.0008711500000000, 0.0003808900000000, -0.0000603600000000 ] - [ -0.0005824200000000, 0.0004021500000000, 0.0001282100000000 ] - [ -0.0008552500000000, 0.0003732500000000, -0.0002110700000000 ] - [ -0.0007192700000000, 0.0003712400000000, 0.0000168300000000 ] - [ -0.0007646300000000, 0.0003749700000000, -0.0000744600000000 ] - [ 0.0004227300000000, 0.0008817500000000, -0.0002325000000000 ] - [ 0.0005528300000000, -0.0003412400000000, 0.0000319800000000 ] - [ 0.0004225700000000, -0.0001616100000000, -0.0002299500000000 ] - [ 0.0005524500000000, 0.0008981200000000, 0.0001200900000000 ] - [ 0.0007001000000000, 0.0003928200000000, 0.0000569100000000 ] - [ 0.0007911400000000, 0.0002813200000000, 0.0000724200000000 ] - [ 0.0007000900000000, 0.0003654400000000, 0.0000488900000000 ] - [ 0.0007910600000000, 0.0004340600000000, 0.0000825000000000 ] - [ 0.0004488100000000, 0.0000900100000000, 0.0011973700000000 ] - [ -0.0007827100000000, 0.0000182500000000, 0.0005531300000000 ] - [ -0.0002398700000000, 0.0000239100000000, 0.0006269700000000 ] - [ -0.0004504500000000, 0.0000340000000000, 0.0006456100000000 ] - [ 0.0000349800000000, 0.0000852000000000, 0.0016673300000000 ] - [ -0.0006233900000000, 0.0000247400000000, 0.0004841100000000 ] - [ -0.0003049500000000, 0.0000554100000000, 0.0007721200000000 ] - [ -0.0003950600000000, 0.0000340400000000, 0.0006005500000000 ] - [ -0.0000070800000000, 0.0002408300000000, -0.0004184500000000 ] - [ 0.0003915700000000, -0.0003029300000000, -0.0007990100000000 ] - [ 0.0000023100000000, -0.0002390100000000, -0.0003811200000000 ] - [ 0.0003832800000000, 0.0002957600000000, -0.0008777300000000 ] - [ 0.0003564400000000, 0.0001790800000000, -0.0008444500000000 ] - [ 0.0002877200000000, -0.0001198900000000, -0.0005358200000000 ] - [ 0.0003630500000000, -0.0001296900000000, -0.0008707300000000 ] - [ 0.0002987200000000, 0.0001427900000000, -0.0005410300000000 ] - [ -0.0013158300000000, -0.0019761700000000, -0.0024355400000000 ] - [ -0.0029269700000000, -0.0020743500000000, 0.0006689200000000 ] - [ -0.0007511700000000, -0.0022568900000000, -0.0008532300000000 ] - [ -0.0006552500000000, -0.0023165800000000, -0.0007134700000000 ] - [ -0.0007853100000000, -0.0022824100000000, -0.0005735700000000 ] - [ -0.0010346200000000, -0.0021246400000000, -0.0019039500000000 ] - [ -0.0007559200000000, -0.0022868300000000, -0.0007278600000000 ] - [ -0.0006001400000000, -0.0022906100000000, -0.0007646300000000 ] - [ 0.0022823200000000, -0.0008340800000000, 0.0008664700000000 ] - [ 0.0002521100000000, -0.0026921400000000, 0.0007209900000000 ] - [ 0.0030592900000000, -0.0038698800000000, 0.0008289200000000 ] - [ 0.0000398600000000, -0.0018369000000000, 0.0007129900000000 ] - [ 0.0008024700000000, -0.0022809000000000, 0.0009143700000000 ] - [ 0.0005821300000000, -0.0023384100000000, 0.0006332600000000 ] - [ 0.0008330900000000, -0.0022931300000000, 0.0009810900000000 ] - [ 0.0005696900000000, -0.0022570700000000, 0.0005885300000000 ] - [ 0.0010503900000000, 0.0000837700000000, 0.0014426400000000 ] - [ 0.0002556900000000, -0.0002260600000000, 0.0011489400000000 ] - [ 0.0008886000000000, 0.0000916700000000, 0.0015456000000000 ] - [ 0.0007379700000000, 0.0000472100000000, 0.0015834300000000 ] - [ 0.0009697600000000, 0.0000090100000000, 0.0020368800000000 ] - [ 0.0009427800000000, 0.0001138900000000, 0.0007844200000000 ] - [ 0.0008398700000000, 0.0000768900000000, 0.0016263000000000 ] - [ 0.0008023200000000, 0.0000711400000000, 0.0015148500000000 ] - [ -0.0009564900000000, 0.0001598300000000, -0.0017331300000000 ] - [ -0.0006937300000000, 0.0000458900000000, -0.0014372800000000 ] - [ -0.0009686500000000, -0.0000198700000000, -0.0018103600000000 ] - [ -0.0006607000000000, 0.0001010200000000, -0.0013944100000000 ] - [ -0.0011928000000000, -0.0000657300000000, -0.0019149200000000 ] - [ -0.0006563300000000, 0.0001230600000000, -0.0014539600000000 ] - [ -0.0013134600000000, 0.0001991700000000, -0.0018619600000000 ] - [ -0.0005996600000000, 0.0000091300000000, -0.0014113300000000 ] - [ 0.0019722600000000, 0.0003753600000000, 0.0013571600000000 ] - [ -0.0004607100000000, -0.0000799500000000, 0.0017470800000000 ] - [ 0.0014286200000000, 0.0004612600000000, 0.0009737700000000 ] - [ 0.0013186200000000, 0.0004075300000000, 0.0009177300000000 ] - [ 0.0014889400000000, 0.0004326000000000, 0.0008794000000000 ] - [ 0.0010631500000000, 0.0004280100000000, 0.0012245900000000 ] - [ 0.0014094200000000, 0.0004324500000000, 0.0009162300000000 ] - [ 0.0013128100000000, 0.0004285000000000, 0.0009244900000000 ] - [ -0.0021689000000000, 0.0006957800000000, -0.0006187100000000 ] - [ -0.0010088200000000, 0.0004431900000000, -0.0010152200000000 ] - [ -0.0028470200000000, 0.0010904600000000, -0.0004862900000000 ] - [ -0.0008527600000000, 0.0004129100000000, -0.0010609300000000 ] - [ -0.0013888200000000, 0.0004697800000000, -0.0009948600000000 ] - [ -0.0013222900000000, 0.0004300800000000, -0.0008803700000000 ] - [ -0.0013766800000000, 0.0004100600000000, -0.0010077100000000 ] - [ -0.0013211100000000, 0.0004292800000000, -0.0008704300000000 ] - [ -0.0086113100000000, 0.0116833200000000, -0.0040399800000000 ] - [ -0.0085346200000000, 0.0118248000000000, -0.0041143500000000 ] - [ -0.0093251800000000, 0.0111315000000000, -0.0045532600000000 ] - [ -0.0079923900000000, 0.0114201700000000, -0.0042328600000000 ] - [ -0.0085488500000000, 0.0117406600000000, -0.0041391200000000 ] - [ -0.0086166900000000, 0.0117872300000000, -0.0040735500000000 ] - [ -0.0085172700000000, 0.0117569800000000, -0.0042367900000000 ] - [ -0.0084881000000000, 0.0116052000000000, -0.0038867100000000 ] - [ 0.0059281300000000, 0.0125769400000000, 0.0050921900000000 ] - [ 0.0089115300000000, 0.0120483500000000, 0.0042397000000000 ] - [ 0.0082465000000000, 0.0121933600000000, 0.0041027300000000 ] - [ 0.0086924000000000, 0.0116399000000000, 0.0041160100000000 ] - [ 0.0084720700000000, 0.0117766900000000, 0.0040653400000000 ] - [ 0.0086809500000000, 0.0117958800000000, 0.0041204200000000 ] - [ 0.0085080200000000, 0.0117292500000000, 0.0040538800000000 ] - [ 0.0086286500000000, 0.0117673300000000, 0.0041130200000000 ] - [ 0.0064861900000000, -0.0099137000000000, 0.0023902700000000 ] - [ 0.0078770600000000, -0.0101052300000000, 0.0025803300000000 ] - [ 0.0070450200000000, -0.0103064700000000, 0.0027042000000000 ] - [ 0.0071726100000000, -0.0104466400000000, 0.0026665900000000 ] - [ 0.0071617000000000, -0.0103880500000000, 0.0025374200000000 ] - [ 0.0072903700000000, -0.0102671500000000, 0.0029175800000000 ] - [ 0.0071407500000000, -0.0103679200000000, 0.0026276600000000 ] - [ 0.0070962500000000, -0.0104285800000000, 0.0027021500000000 ] - [ -0.0072169500000000, -0.0108567600000000, -0.0026621100000000 ] - [ -0.0070440200000000, -0.0103023600000000, -0.0026469700000000 ] - [ -0.0106011300000000, -0.0111176100000000, -0.0016974800000000 ] - [ -0.0066484200000000, -0.0107602700000000, -0.0024975700000000 ] - [ -0.0071843000000000, -0.0103727500000000, -0.0027098000000000 ] - [ -0.0070710200000000, -0.0103887700000000, -0.0026635700000000 ] - [ -0.0072382000000000, -0.0103862600000000, -0.0027102900000000 ] - [ -0.0070232100000000, -0.0104367800000000, -0.0026408800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007314800000000, -0.0088248200000000, 0.0007478800000000 ] - [ -0.0007385500000000, 0.0001497900000000, 0.0000311200000000 ] - [ -0.0007736700000000, 0.0012943300000000, -0.0000507800000000 ] - [ -0.0007438100000000, 0.0005673100000000, -0.0000408800000000 ] - [ -0.0007650100000000, 0.0002534900000000, -0.0000637500000000 ] - [ -0.0007367500000000, 0.0003076400000000, -0.0000525800000000 ] - [ -0.0007341900000000, 0.0004778200000000, -0.0000526400000000 ] - [ -0.0007380300000000, 0.0004524500000000, -0.0000495600000000 ] - [ 0.0002004000000000, 0.0007606700000000, -0.0002248300000000 ] - [ 0.0012642300000000, 0.0005424300000000, -0.0002005900000000 ] - [ 0.0012430600000000, 0.0007606200000000, 0.0003661600000000 ] - [ 0.0000225200000000, 0.0005435300000000, 0.0004567200000000 ] - [ 0.0007284000000000, 0.0003849900000000, 0.0000415600000000 ] - [ 0.0007974400000000, 0.0003800000000000, 0.0001559000000000 ] - [ 0.0007556700000000, 0.0003852000000000, 0.0000168600000000 ] - [ 0.0006443300000000, 0.0003806700000000, -0.0001285400000000 ] - [ -0.0003993100000000, -0.0005775700000000, 0.0006136000000000 ] - [ -0.0003513200000000, -0.0000581100000000, 0.0006218000000000 ] - [ -0.0003532800000000, 0.0002285200000000, 0.0006705800000000 ] - [ -0.0003487000000000, 0.0001265800000000, 0.0006620600000000 ] - [ -0.0004090700000000, -0.0008186100000000, 0.0006247500000000 ] - [ -0.0003117800000000, -0.0001321700000000, 0.0006177700000000 ] - [ -0.0003532600000000, 0.0004303800000000, 0.0006182900000000 ] - [ -0.0003585700000000, 0.0001814000000000, 0.0006383700000000 ] - [ 0.0000093700000000, 0.0001964200000000, -0.0003760800000000 ] - [ 0.0006749700000000, 0.0001104000000000, -0.0002432800000000 ] - [ 0.0006678100000000, 0.0002100200000000, -0.0009262500000000 ] - [ -0.0001222800000000, 0.0001460000000000, -0.0012943100000000 ] - [ 0.0002548100000000, 0.0002197900000000, -0.0009703800000000 ] - [ 0.0003854000000000, 0.0000546600000000, -0.0006658400000000 ] - [ 0.0004122700000000, 0.0001898900000000, -0.0003906400000000 ] - [ 0.0003125100000000, 0.0000167000000000, -0.0006433900000000 ] - [ -0.0010272600000000, -0.0051194100000000, -0.0010311100000000 ] - [ -0.0002761000000000, -0.0023029700000000, -0.0010381600000000 ] - [ -0.0006418400000000, -0.0016608200000000, -0.0007212400000000 ] - [ -0.0007616000000000, -0.0021346600000000, -0.0007013100000000 ] - [ -0.0006710200000000, -0.0025584900000000, -0.0007361300000000 ] - [ -0.0005760000000000, -0.0023896800000000, -0.0002263300000000 ] - [ -0.0006818900000000, -0.0020779000000000, -0.0007980600000000 ] - [ -0.0007252400000000, -0.0020980400000000, -0.0008953000000000 ] - [ 0.0002127400000000, -0.0007994300000000, 0.0018169700000000 ] - [ 0.0006576300000000, -0.0022367700000000, 0.0008715500000000 ] - [ 0.0023285300000000, -0.0006474900000000, -0.0011971500000000 ] - [ 0.0006523700000000, -0.0021996300000000, 0.0005862600000000 ] - [ 0.0006463300000000, -0.0022550200000000, 0.0006007900000000 ] - [ 0.0006366300000000, -0.0022794300000000, 0.0006634500000000 ] - [ 0.0007541300000000, -0.0022720300000000, 0.0009515300000000 ] - [ 0.0007353400000000, -0.0023087700000000, 0.0008830100000000 ] - [ 0.0008519300000000, 0.0002722000000000, 0.0015324800000000 ] - [ 0.0009899100000000, 0.0004336700000000, 0.0016217000000000 ] - [ 0.0007914000000000, -0.0000580800000000, 0.0015956100000000 ] - [ 0.0008265800000000, -0.0002159000000000, 0.0016919100000000 ] - [ 0.0009197600000000, 0.0005189500000000, 0.0016781800000000 ] - [ 0.0007902000000000, 0.0001186800000000, 0.0016785100000000 ] - [ 0.0007815800000000, -0.0000625800000000, 0.0015224800000000 ] - [ 0.0008156400000000, 0.0000085900000000, 0.0015369500000000 ] - [ -0.0008545600000000, 0.0000097500000000, -0.0014076100000000 ] - [ -0.0007264500000000, 0.0000302600000000, -0.0014478600000000 ] - [ -0.0007697500000000, 0.0000697900000000, -0.0017886400000000 ] - [ -0.0009361800000000, 0.0000827200000000, -0.0017098000000000 ] - [ -0.0009092700000000, -0.0001595500000000, -0.0021474800000000 ] - [ -0.0008046900000000, 0.0000388500000000, -0.0016481400000000 ] - [ -0.0007807400000000, 0.0000509300000000, -0.0006492000000000 ] - [ -0.0008077600000000, 0.0000922700000000, -0.0014286400000000 ] - [ 0.0015053800000000, 0.0009402100000000, 0.0009782000000000 ] - [ 0.0016577500000000, 0.0007102300000000, 0.0008738700000000 ] - [ 0.0013359200000000, 0.0002350900000000, 0.0009032200000000 ] - [ 0.0014123500000000, 0.0002224900000000, 0.0008623400000000 ] - [ 0.0013549500000000, 0.0005058200000000, 0.0009435200000000 ] - [ 0.0014290300000000, 0.0005341100000000, 0.0008375900000000 ] - [ 0.0013490000000000, 0.0003696800000000, 0.0009480300000000 ] - [ 0.0013437000000000, 0.0003216700000000, 0.0009669000000000 ] - [ -0.0013227600000000, -0.0007649100000000, -0.0013417900000000 ] - [ -0.0012354800000000, 0.0003750900000000, -0.0009573400000000 ] - [ -0.0024220700000000, 0.0027293300000000, -0.0006065300000000 ] - [ -0.0015017800000000, 0.0004268300000000, -0.0009260500000000 ] - [ -0.0013788700000000, 0.0004102000000000, -0.0009010400000000 ] - [ -0.0013401200000000, 0.0004131200000000, -0.0008955500000000 ] - [ -0.0013397600000000, 0.0004515000000000, -0.0009670000000000 ] - [ -0.0013852300000000, 0.0004607300000000, -0.0009725200000000 ] - [ -0.0084931400000000, 0.0113257700000000, -0.0039942000000000 ] - [ -0.0085648800000000, 0.0116248800000000, -0.0040678300000000 ] - [ -0.0083950300000000, 0.0139183000000000, -0.0031536400000000 ] - [ -0.0087160500000000, 0.0120179000000000, -0.0041042400000000 ] - [ -0.0085383600000000, 0.0116117800000000, -0.0041157500000000 ] - [ -0.0085710700000000, 0.0115923300000000, -0.0040926600000000 ] - [ -0.0086503500000000, 0.0119448800000000, -0.0040150800000000 ] - [ -0.0086568500000000, 0.0120538300000000, -0.0041520200000000 ] - [ 0.0070694000000000, 0.0128084700000000, 0.0047162000000000 ] - [ 0.0084358700000000, 0.0118098200000000, 0.0040329800000000 ] - [ 0.0081191700000000, 0.0110187900000000, 0.0042154600000000 ] - [ 0.0087145700000000, 0.0116265600000000, 0.0041356600000000 ] - [ 0.0085540500000000, 0.0117915300000000, 0.0041730600000000 ] - [ 0.0085823000000000, 0.0117836000000000, 0.0040981000000000 ] - [ 0.0085796200000000, 0.0117073900000000, 0.0040486300000000 ] - [ 0.0085728600000000, 0.0117318000000000, 0.0040785300000000 ] - [ 0.0072005700000000, -0.0079532000000000, 0.0015973800000000 ] - [ 0.0070799300000000, -0.0103465800000000, 0.0027196600000000 ] - [ 0.0069819800000000, -0.0107967600000000, 0.0025356000000000 ] - [ 0.0071396000000000, -0.0104856200000000, 0.0026331600000000 ] - [ 0.0071932800000000, -0.0102595600000000, 0.0026171600000000 ] - [ 0.0070867000000000, -0.0103414400000000, 0.0026053800000000 ] - [ 0.0070688600000000, -0.0105140600000000, 0.0027306200000000 ] - [ 0.0071356000000000, -0.0104987300000000, 0.0027513000000000 ] - [ -0.0068294300000000, -0.0110313100000000, -0.0027257100000000 ] - [ -0.0072227800000000, -0.0105229700000000, -0.0027285000000000 ] - [ -0.0058556200000000, -0.0093248800000000, -0.0031142100000000 ] - [ -0.0068667200000000, -0.0102926500000000, -0.0025974100000000 ] - [ -0.0071106800000000, -0.0104731300000000, -0.0026347100000000 ] - [ -0.0071029000000000, -0.0104512400000000, -0.0026645400000000 ] - [ -0.0071101100000000, -0.0103231000000000, -0.0027470900000000 ] - [ -0.0071368400000000, -0.0103240200000000, -0.0026954700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006475400000000, 0.0097234600000000, -0.0008378900000000 ] - [ -0.0007429200000000, 0.0006044500000000, -0.0001178200000000 ] - [ -0.0007079800000000, -0.0005385100000000, -0.0000356400000000 ] - [ -0.0007370200000000, 0.0001867100000000, -0.0000447400000000 ] - [ -0.0007151800000000, 0.0005006700000000, -0.0000216100000000 ] - [ -0.0007446700000000, 0.0004463000000000, -0.0000329800000000 ] - [ -0.0007467300000000, 0.0002763400000000, -0.0000325600000000 ] - [ -0.0007429600000000, 0.0003016100000000, -0.0000358900000000 ] - [ 0.0012775200000000, -0.0000064700000000, 0.0003090000000000 ] - [ 0.0002201100000000, 0.0002096500000000, 0.0002841100000000 ] - [ 0.0002347700000000, -0.0000065900000000, -0.0002819300000000 ] - [ 0.0014619000000000, 0.0002107300000000, -0.0003726600000000 ] - [ 0.0007519800000000, 0.0003689700000000, 0.0000442200000000 ] - [ 0.0006835300000000, 0.0003733200000000, -0.0000701200000000 ] - [ 0.0007246100000000, 0.0003691100000000, 0.0000693600000000 ] - [ 0.0008367200000000, 0.0003739900000000, 0.0002153000000000 ] - [ -0.0003066300000000, 0.0006465800000000, 0.0006870100000000 ] - [ -0.0003556500000000, 0.0001268200000000, 0.0006748800000000 ] - [ -0.0003535100000000, -0.0001598900000000, 0.0006253700000000 ] - [ -0.0003579400000000, -0.0000578900000000, 0.0006342400000000 ] - [ -0.0002947600000000, 0.0008879700000000, 0.0006687600000000 ] - [ -0.0003962000000000, 0.0002010500000000, 0.0006786000000000 ] - [ -0.0003537100000000, -0.0003617700000000, 0.0006793800000000 ] - [ -0.0003481300000000, -0.0001129900000000, 0.0006585800000000 ] - [ 0.0006970100000000, -0.0001281300000000, -0.0009206600000000 ] - [ 0.0000334800000000, -0.0000437300000000, -0.0010500900000000 ] - [ 0.0000383700000000, -0.0001405900000000, -0.0003703000000000 ] - [ 0.0008308600000000, -0.0000767700000000, 0.0000006100000000 ] - [ 0.0004519700000000, -0.0001518000000000, -0.0003255700000000 ] - [ 0.0003209700000000, 0.0000132800000000, -0.0006305400000000 ] - [ 0.0002939900000000, -0.0001201100000000, -0.0009056600000000 ] - [ 0.0003943000000000, 0.0000529700000000, -0.0006531500000000 ] - [ -0.0003371500000000, 0.0005366900000000, -0.0004769100000000 ] - [ -0.0011016500000000, -0.0022774100000000, -0.0004695200000000 ] - [ -0.0007219000000000, -0.0029227400000000, -0.0007970000000000 ] - [ -0.0006061000000000, -0.0024470200000000, -0.0008101100000000 ] - [ -0.0006913500000000, -0.0020240900000000, -0.0007794300000000 ] - [ -0.0007928400000000, -0.0021904900000000, -0.0012949700000000 ] - [ -0.0006838000000000, -0.0025042600000000, -0.0007138500000000 ] - [ -0.0006410400000000, -0.0024851500000000, -0.0006172700000000 ] - [ 0.0011416000000000, -0.0037817900000000, -0.0002936600000000 ] - [ 0.0007095000000000, -0.0023461200000000, 0.0006418900000000 ] - [ -0.0009811600000000, -0.0039441200000000, 0.0027271100000000 ] - [ 0.0007146300000000, -0.0023772100000000, 0.0009281100000000 ] - [ 0.0007190000000000, -0.0023261400000000, 0.0009149600000000 ] - [ 0.0007289700000000, -0.0023038200000000, 0.0008529600000000 ] - [ 0.0006155800000000, -0.0023083000000000, 0.0005632500000000 ] - [ 0.0006304200000000, -0.0022706900000000, 0.0006330100000000 ] - [ 0.0007756900000000, -0.0001250600000000, 0.0015865300000000 ] - [ 0.0006351100000000, -0.0002915700000000, 0.0014947700000000 ] - [ 0.0008357800000000, 0.0002065800000000, 0.0015212700000000 ] - [ 0.0007996100000000, 0.0003634700000000, 0.0014225900000000 ] - [ 0.0007096900000000, -0.0003712700000000, 0.0014468400000000 ] - [ 0.0008387000000000, 0.0000287400000000, 0.0014416300000000 ] - [ 0.0008470400000000, 0.0002087900000000, 0.0015995300000000 ] - [ 0.0008107100000000, 0.0001388700000000, 0.0015811000000000 ] - [ -0.0007746600000000, 0.0001365800000000, -0.0017211000000000 ] - [ -0.0009007300000000, 0.0001174600000000, -0.0016744200000000 ] - [ -0.0008583300000000, 0.0000763900000000, -0.0013321700000000 ] - [ -0.0006922400000000, 0.0000640000000000, -0.0014100600000000 ] - [ -0.0007171000000000, 0.0003077100000000, -0.0009732900000000 ] - [ -0.0008234100000000, 0.0001083100000000, -0.0014718100000000 ] - [ -0.0008463600000000, 0.0000952100000000, -0.0024758200000000 ] - [ -0.0008214400000000, 0.0000548600000000, -0.0016946800000000 ] - [ 0.0012207500000000, -0.0000711500000000, 0.0008874500000000 ] - [ 0.0010653500000000, 0.0001520200000000, 0.0009939400000000 ] - [ 0.0013850000000000, 0.0006339100000000, 0.0009672200000000 ] - [ 0.0013108000000000, 0.0006456600000000, 0.0010072600000000 ] - [ 0.0013681900000000, 0.0003633100000000, 0.0009255800000000 ] - [ 0.0012884100000000, 0.0003345400000000, 0.0010357600000000 ] - [ 0.0013736000000000, 0.0004985700000000, 0.0009213800000000 ] - [ 0.0013754300000000, 0.0005472900000000, 0.0009034900000000 ] - [ -0.0013992900000000, 0.0016272600000000, -0.0005323000000000 ] - [ -0.0014867200000000, 0.0004939400000000, -0.0009120500000000 ] - [ -0.0002523800000000, -0.0020211200000000, -0.0012368200000000 ] - [ -0.0012195700000000, 0.0004426800000000, -0.0009433800000000 ] - [ -0.0013483100000000, 0.0004587100000000, -0.0009632100000000 ] - [ -0.0013832200000000, 0.0004558800000000, -0.0009719500000000 ] - [ -0.0013803700000000, 0.0004176100000000, -0.0009026200000000 ] - [ -0.0013347400000000, 0.0004080800000000, -0.0008982900000000 ] - [ -0.0086698400000000, 0.0122051100000000, -0.0041862100000000 ] - [ -0.0085986700000000, 0.0119052800000000, -0.0041117100000000 ] - [ -0.0087878100000000, 0.0095940700000000, -0.0050653300000000 ] - [ -0.0084471300000000, 0.0115124800000000, -0.0040758500000000 ] - [ -0.0086252100000000, 0.0119180400000000, -0.0040631600000000 ] - [ -0.0085914400000000, 0.0119342500000000, -0.0040882600000000 ] - [ -0.0085127500000000, 0.0115860500000000, -0.0041645800000000 ] - [ -0.0085048300000000, 0.0114720200000000, -0.0040281100000000 ] - [ 0.0100409300000000, 0.0107607200000000, 0.0034992000000000 ] - [ 0.0087276900000000, 0.0117219600000000, 0.0041465500000000 ] - [ 0.0090475300000000, 0.0125140600000000, 0.0039632600000000 ] - [ 0.0084469600000000, 0.0119033300000000, 0.0040426100000000 ] - [ 0.0086126400000000, 0.0117431600000000, 0.0040099900000000 ] - [ 0.0085811700000000, 0.0117468200000000, 0.0040828400000000 ] - [ 0.0085822600000000, 0.0118194200000000, 0.0041327000000000 ] - [ 0.0085888700000000, 0.0117955500000000, 0.0041007800000000 ] - [ 0.0070120500000000, -0.0127967900000000, 0.0037034500000000 ] - [ 0.0071603800000000, -0.0104387400000000, 0.0026418400000000 ] - [ 0.0072567100000000, -0.0099900600000000, 0.0028273900000000 ] - [ 0.0070972700000000, -0.0103011300000000, 0.0027300400000000 ] - [ 0.0070442900000000, -0.0105268900000000, 0.0027459400000000 ] - [ 0.0071540500000000, -0.0104414300000000, 0.0027587300000000 ] - [ 0.0071683100000000, -0.0102729900000000, 0.0026317500000000 ] - [ 0.0071032400000000, -0.0102849900000000, 0.0026094400000000 ] - [ -0.0074060100000000, -0.0097538100000000, -0.0026379700000000 ] - [ -0.0070153600000000, -0.0102644500000000, -0.0026346300000000 ] - [ -0.0084181500000000, -0.0114851500000000, -0.0022260200000000 ] - [ -0.0073689300000000, -0.0104977500000000, -0.0027655100000000 ] - [ -0.0071205700000000, -0.0103192700000000, -0.0027227000000000 ] - [ -0.0071342700000000, -0.0103349800000000, -0.0026973300000000 ] - [ -0.0071280400000000, -0.0104624100000000, -0.0026139600000000 ] - [ -0.0070995900000000, -0.0104638400000000, -0.0026657400000000 ]- atom: 1 displacement: [ -0.0031922256854888, 0.0000000000000000, 0.0094767977277615 ] forces: - [ 0.0045592400000000, 0.0011156500000000, -0.0133562400000000 ] - [ -0.0008998200000000, 0.0004469600000000, -0.0005120700000000 ] - [ -0.0006572500000000, 0.0003807700000000, -0.0003711900000000 ] - [ -0.0007663500000000, 0.0003801700000000, -0.0002189100000000 ] - [ -0.0008520200000000, 0.0003651300000000, 0.0004086100000000 ] - [ -0.0006171600000000, 0.0003665000000000, 0.0004239800000000 ] - [ -0.0007903400000000, 0.0003657100000000, 0.0001607200000000 ] - [ -0.0007183200000000, 0.0003699500000000, 0.0001402700000000 ] - [ 0.0008960200000000, 0.0002306400000000, -0.0007530200000000 ] - [ 0.0006071600000000, -0.0002449500000000, -0.0003456400000000 ] - [ 0.0008987100000000, 0.0004583700000000, -0.0007519700000000 ] - [ 0.0006902000000000, 0.0007730600000000, -0.0003171600000000 ] - [ 0.0007230800000000, 0.0004070600000000, 0.0002797400000000 ] - [ 0.0007202800000000, 0.0005095700000000, 0.0003922500000000 ] - [ 0.0007151800000000, 0.0003745700000000, 0.0002770700000000 ] - [ 0.0007295300000000, 0.0002881700000000, 0.0003955200000000 ] - [ -0.0006311800000000, 0.0000566500000000, 0.0022954100000000 ] - [ -0.0003337600000000, 0.0000542400000000, 0.0007955300000000 ] - [ -0.0003674700000000, 0.0000130900000000, 0.0006576900000000 ] - [ -0.0003485900000000, 0.0000225700000000, 0.0006610500000000 ] - [ -0.0012032200000000, 0.0000276900000000, 0.0022695100000000 ] - [ -0.0000835800000000, -0.0000002100000000, 0.0005927300000000 ] - [ -0.0003966300000000, 0.0000594800000000, 0.0007734400000000 ] - [ -0.0003273700000000, 0.0000371100000000, 0.0006344700000000 ] - [ 0.0000108800000000, 0.0002427200000000, -0.0004615500000000 ] - [ 0.0006631000000000, 0.0004814700000000, -0.0007497800000000 ] - [ 0.0000314800000000, -0.0002065900000000, -0.0004376700000000 ] - [ 0.0006092500000000, -0.0002390200000000, -0.0007138800000000 ] - [ 0.0004470100000000, -0.0002897800000000, -0.0002532100000000 ] - [ 0.0002765100000000, -0.0001198600000000, -0.0004845400000000 ] - [ 0.0004224600000000, 0.0003670500000000, -0.0002684100000000 ] - [ 0.0002813800000000, 0.0001551900000000, -0.0004983800000000 ] - [ 0.0015092300000000, -0.0025417100000000, 0.0000506900000000 ] - [ -0.0024868200000000, -0.0020767200000000, 0.0006330000000000 ] - [ -0.0003945600000000, -0.0023405000000000, -0.0007836800000000 ] - [ -0.0006008100000000, -0.0023245000000000, -0.0008041700000000 ] - [ -0.0008508100000000, -0.0022834800000000, -0.0005622300000000 ] - [ -0.0002982700000000, -0.0025171400000000, 0.0013753700000000 ] - [ -0.0007950900000000, -0.0022865000000000, -0.0006723800000000 ] - [ -0.0006970500000000, -0.0022631500000000, -0.0006454100000000 ] - [ 0.0015867600000000, -0.0007239300000000, 0.0006765700000000 ] - [ 0.0006302200000000, -0.0023256900000000, 0.0006626900000000 ] - [ 0.0015767600000000, -0.0041756500000000, 0.0007978100000000 ] - [ 0.0005671500000000, -0.0022509100000000, 0.0007072500000000 ] - [ 0.0005885100000000, -0.0024302800000000, 0.0011125000000000 ] - [ 0.0007299100000000, -0.0023433500000000, 0.0009903600000000 ] - [ 0.0006122900000000, -0.0021712600000000, 0.0012294300000000 ] - [ 0.0007410800000000, -0.0022487600000000, 0.0010693100000000 ] - [ 0.0009850300000000, 0.0000784200000000, 0.0014839400000000 ] - [ 0.0012668600000000, 0.0004134800000000, 0.0023574000000000 ] - [ 0.0008699200000000, 0.0000964600000000, 0.0015306600000000 ] - [ 0.0007498800000000, 0.0000859900000000, 0.0015340000000000 ] - [ 0.0003857900000000, 0.0001313300000000, 0.0008841900000000 ] - [ 0.0010076900000000, 0.0001181500000000, 0.0009200200000000 ] - [ 0.0007614400000000, 0.0000550600000000, 0.0015216400000000 ] - [ 0.0008356100000000, 0.0000629600000000, 0.0015443000000000 ] - [ -0.0007968400000000, 0.0002314800000000, -0.0018202500000000 ] - [ -0.0009090400000000, 0.0001576000000000, -0.0017051100000000 ] - [ -0.0007458100000000, -0.0001545500000000, -0.0019337000000000 ] - [ -0.0009596400000000, -0.0000337300000000, -0.0017918500000000 ] - [ -0.0009110500000000, -0.0002551600000000, -0.0017624500000000 ] - [ -0.0007667000000000, 0.0000580500000000, -0.0014851200000000 ] - [ -0.0009738300000000, 0.0004637600000000, -0.0018005000000000 ] - [ -0.0007603700000000, 0.0000962700000000, -0.0014873100000000 ] - [ 0.0006932500000000, 0.0004923700000000, 0.0015223200000000 ] - [ -0.0002074500000000, 0.0000711100000000, 0.0017730100000000 ] - [ 0.0012530700000000, 0.0004481300000000, 0.0011043000000000 ] - [ 0.0012979400000000, 0.0004357900000000, 0.0010610300000000 ] - [ 0.0014381600000000, 0.0004212700000000, 0.0007505100000000 ] - [ 0.0016176200000000, 0.0003988300000000, 0.0002878900000000 ] - [ 0.0014222800000000, 0.0004261600000000, 0.0008244100000000 ] - [ 0.0013964800000000, 0.0004328600000000, 0.0007999000000000 ] - [ -0.0018753000000000, 0.0002337700000000, -0.0003044700000000 ] - [ -0.0012911500000000, 0.0004127200000000, -0.0007887300000000 ] - [ -0.0020734500000000, 0.0005615200000000, -0.0000424200000000 ] - [ -0.0012005100000000, 0.0004319400000000, -0.0008128300000000 ] - [ -0.0012147500000000, 0.0004737800000000, -0.0011734300000000 ] - [ -0.0013716400000000, 0.0004685900000000, -0.0011271700000000 ] - [ -0.0011900600000000, 0.0004256300000000, -0.0012066100000000 ] - [ -0.0013704900000000, 0.0004328900000000, -0.0011365200000000 ] - [ -0.0086650600000000, 0.0119373700000000, -0.0039886500000000 ] - [ -0.0085675200000000, 0.0118408200000000, -0.0040441000000000 ] - [ -0.0086940200000000, 0.0127761500000000, -0.0025048100000000 ] - [ -0.0081232800000000, 0.0113843400000000, -0.0041417900000000 ] - [ -0.0085265900000000, 0.0117322700000000, -0.0041949900000000 ] - [ -0.0086248400000000, 0.0117084500000000, -0.0041732100000000 ] - [ -0.0084323600000000, 0.0117981500000000, -0.0043056300000000 ] - [ -0.0088748500000000, 0.0120962700000000, -0.0045165900000000 ] - [ 0.0065911600000000, 0.0123739400000000, 0.0055204500000000 ] - [ 0.0085500900000000, 0.0117926100000000, 0.0043544700000000 ] - [ 0.0085420100000000, 0.0122644900000000, 0.0042339200000000 ] - [ 0.0085839800000000, 0.0117839300000000, 0.0041719100000000 ] - [ 0.0086345500000000, 0.0118862200000000, 0.0038107800000000 ] - [ 0.0085584000000000, 0.0117986400000000, 0.0038915900000000 ] - [ 0.0085783900000000, 0.0116649500000000, 0.0039320000000000 ] - [ 0.0085517800000000, 0.0117146100000000, 0.0039584000000000 ] - [ 0.0068450700000000, -0.0116476100000000, 0.0043178200000000 ] - [ 0.0076967300000000, -0.0100740300000000, 0.0026266500000000 ] - [ 0.0070826800000000, -0.0105453800000000, 0.0028150000000000 ] - [ 0.0071255800000000, -0.0104455100000000, 0.0027405400000000 ] - [ 0.0072697700000000, -0.0104309200000000, 0.0024718900000000 ] - [ 0.0067192300000000, -0.0106891500000000, 0.0021479800000000 ] - [ 0.0071757500000000, -0.0103559800000000, 0.0025713000000000 ] - [ 0.0070786900000000, -0.0103537100000000, 0.0026051000000000 ] - [ -0.0070639300000000, -0.0108809300000000, -0.0025056200000000 ] - [ -0.0071371600000000, -0.0103964100000000, -0.0025678800000000 ] - [ -0.0093272500000000, -0.0108528700000000, -0.0012976000000000 ] - [ -0.0071274300000000, -0.0104477200000000, -0.0024570700000000 ] - [ -0.0071251800000000, -0.0103167600000000, -0.0028300000000000 ] - [ -0.0071424200000000, -0.0103578200000000, -0.0028062300000000 ] - [ -0.0070781000000000, -0.0104815700000000, -0.0029754800000000 ] - [ -0.0071437100000000, -0.0103954000000000, -0.0028826900000000 ]- atom: 1 displacement: [ 0.0031922256854888, 0.0000000000000000, -0.0094767977277615 ] forces: - [ -0.0059990400000000, -0.0004157900000000, 0.0132928800000000 ] - [ -0.0005809200000000, 0.0003065800000000, 0.0004262900000000 ] - [ -0.0008232300000000, 0.0003736000000000, 0.0002856700000000 ] - [ -0.0007148100000000, 0.0003736600000000, 0.0001332300000000 ] - [ -0.0006290000000000, 0.0003886100000000, -0.0004946000000000 ] - [ -0.0008640000000000, 0.0003870500000000, -0.0005096000000000 ] - [ -0.0006906900000000, 0.0003882300000000, -0.0002467700000000 ] - [ -0.0007627100000000, 0.0003840500000000, -0.0002262400000000 ] - [ 0.0005848000000000, 0.0005226800000000, 0.0008394200000000 ] - [ 0.0008735200000000, 0.0010002500000000, 0.0004330600000000 ] - [ 0.0005825600000000, 0.0002958900000000, 0.0008388300000000 ] - [ 0.0007897000000000, -0.0000202200000000, 0.0004053100000000 ] - [ 0.0007573700000000, 0.0003471000000000, -0.0001937400000000 ] - [ 0.0007604300000000, 0.0002446800000000, -0.0003061300000000 ] - [ 0.0007651600000000, 0.0003790400000000, -0.0001909500000000 ] - [ 0.0007511800000000, 0.0004655500000000, -0.0003088200000000 ] - [ -0.0000737200000000, 0.0000128800000000, -0.0010155700000000 ] - [ -0.0003731900000000, 0.0000146200000000, 0.0005007900000000 ] - [ -0.0003400200000000, 0.0000560200000000, 0.0006387900000000 ] - [ -0.0003584600000000, 0.0000466500000000, 0.0006351500000000 ] - [ 0.0004867500000000, 0.0000414700000000, -0.0009570700000000 ] - [ -0.0006230300000000, 0.0000688100000000, 0.0007029900000000 ] - [ -0.0003105500000000, 0.0000097200000000, 0.0005224100000000 ] - [ -0.0003799300000000, 0.0000317600000000, 0.0006614400000000 ] - [ 0.0006961500000000, -0.0001737200000000, -0.0008348100000000 ] - [ 0.0000441500000000, -0.0004110300000000, -0.0005469300000000 ] - [ 0.0006755700000000, 0.0002758800000000, -0.0008587900000000 ] - [ 0.0000973200000000, 0.0003074400000000, -0.0005841200000000 ] - [ 0.0002598800000000, 0.0003587500000000, -0.0010421100000000 ] - [ 0.0004304300000000, 0.0001890200000000, -0.0008112200000000 ] - [ 0.0002840400000000, -0.0002977500000000, -0.0010271400000000 ] - [ 0.0004258900000000, -0.0000859300000000, -0.0007975200000000 ] - [ -0.0028836600000000, -0.0020393300000000, -0.0015644700000000 ] - [ 0.0011206900000000, -0.0025047900000000, -0.0021490600000000 ] - [ -0.0009710100000000, -0.0022422600000000, -0.0007319100000000 ] - [ -0.0007671200000000, -0.0022575100000000, -0.0007070200000000 ] - [ -0.0005131400000000, -0.0022992600000000, -0.0009540500000000 ] - [ -0.0010703300000000, -0.0020636700000000, -0.0028874300000000 ] - [ -0.0005712400000000, -0.0022958100000000, -0.0008413300000000 ] - [ -0.0006718900000000, -0.0023196900000000, -0.0008693200000000 ] - [ -0.0002155800000000, -0.0038556100000000, 0.0008325900000000 ] - [ 0.0007376600000000, -0.0022550900000000, 0.0008504500000000 ] - [ -0.0002036600000000, -0.0004119200000000, 0.0007077300000000 ] - [ 0.0007998300000000, -0.0023277100000000, 0.0008071800000000 ] - [ 0.0007797200000000, -0.0021498100000000, 0.0004015000000000 ] - [ 0.0006398100000000, -0.0022382600000000, 0.0005234400000000 ] - [ 0.0007581900000000, -0.0024102200000000, 0.0002838400000000 ] - [ 0.0006268500000000, -0.0023316100000000, 0.0004457500000000 ] - [ 0.0006434900000000, 0.0000677100000000, 0.0016381900000000 ] - [ 0.0004012800000000, -0.0002551700000000, 0.0008421800000000 ] - [ 0.0007582300000000, 0.0000509200000000, 0.0015897100000000 ] - [ 0.0008790100000000, 0.0000605500000000, 0.0015883900000000 ] - [ 0.0012437500000000, 0.0000157800000000, 0.0022381100000000 ] - [ 0.0006202500000000, 0.0000283200000000, 0.0022022500000000 ] - [ 0.0008675400000000, 0.0000905800000000, 0.0016006100000000 ] - [ 0.0007914600000000, 0.0000835600000000, 0.0015757200000000 ] - [ -0.0008327100000000, -0.0000862400000000, -0.0013050600000000 ] - [ -0.0007188500000000, -0.0000107800000000, -0.0014151600000000 ] - [ -0.0008834000000000, 0.0003017300000000, -0.0011859700000000 ] - [ -0.0006697600000000, 0.0001800600000000, -0.0013293400000000 ] - [ -0.0007162800000000, 0.0004013900000000, -0.0013534400000000 ] - [ -0.0008621800000000, 0.0000879900000000, -0.0016348300000000 ] - [ -0.0006558100000000, -0.0003151600000000, -0.0013211500000000 ] - [ -0.0008691800000000, 0.0000505300000000, -0.0016348100000000 ] - [ 0.0020301100000000, 0.0003758500000000, 0.0003470500000000 ] - [ 0.0030406900000000, 0.0008120100000000, 0.0000411500000000 ] - [ 0.0014685100000000, 0.0004199400000000, 0.0007669800000000 ] - [ 0.0014260900000000, 0.0004318400000000, 0.0008084000000000 ] - [ 0.0012847400000000, 0.0004472500000000, 0.0011204900000000 ] - [ 0.0011016800000000, 0.0004690600000000, 0.0015846300000000 ] - [ 0.0012996600000000, 0.0004417100000000, 0.0010473800000000 ] - [ 0.0013254500000000, 0.0004349500000000, 0.0010713200000000 ] - [ -0.0008467600000000, 0.0006369000000000, -0.0015669400000000 ] - [ -0.0014304200000000, 0.0004551900000000, -0.0010831100000000 ] - [ -0.0006558400000000, 0.0003110300000000, -0.0018244400000000 ] - [ -0.0015200600000000, 0.0004374800000000, -0.0010593100000000 ] - [ -0.0015094600000000, 0.0003942100000000, -0.0006952000000000 ] - [ -0.0013498500000000, 0.0003995800000000, -0.0007439700000000 ] - [ -0.0015299800000000, 0.0004432100000000, -0.0006651700000000 ] - [ -0.0013509100000000, 0.0004357400000000, -0.0007351800000000 ] - [ -0.0084985300000000, 0.0115938800000000, -0.0041889600000000 ] - [ -0.0085968100000000, 0.0116903400000000, -0.0041341000000000 ] - [ -0.0084996400000000, 0.0107155100000000, -0.0057262900000000 ] - [ -0.0090418900000000, 0.0121478300000000, -0.0040357800000000 ] - [ -0.0086374300000000, 0.0117988500000000, -0.0039806300000000 ] - [ -0.0085389100000000, 0.0118221700000000, -0.0040034400000000 ] - [ -0.0087311100000000, 0.0117347700000000, -0.0038714900000000 ] - [ -0.0082882800000000, 0.0114340900000000, -0.0036608300000000 ] - [ 0.0105132600000000, 0.0112080300000000, 0.0026865000000000 ] - [ 0.0086128400000000, 0.0117379600000000, 0.0038218800000000 ] - [ 0.0086209300000000, 0.0112692700000000, 0.0039436600000000 ] - [ 0.0085785400000000, 0.0117463700000000, 0.0040040600000000 ] - [ 0.0085304600000000, 0.0116461800000000, 0.0043682000000000 ] - [ 0.0086038000000000, 0.0117311600000000, 0.0042857200000000 ] - [ 0.0085839000000000, 0.0118637000000000, 0.0042460500000000 ] - [ 0.0086107200000000, 0.0118151600000000, 0.0042187900000000 ] - [ 0.0073690500000000, -0.0090908400000000, 0.0009940600000000 ] - [ 0.0065421100000000, -0.0107123900000000, 0.0027373000000000 ] - [ 0.0071561000000000, -0.0102410300000000, 0.0025503000000000 ] - [ 0.0071117800000000, -0.0103413700000000, 0.0026238500000000 ] - [ 0.0069687400000000, -0.0103567100000000, 0.0028939200000000 ] - [ 0.0075211400000000, -0.0100961900000000, 0.0032182400000000 ] - [ 0.0070621500000000, -0.0104311100000000, 0.0027943800000000 ] - [ 0.0071602200000000, -0.0104322100000000, 0.0027596600000000 ] - [ -0.0071762700000000, -0.0099052200000000, -0.0028605400000000 ] - [ -0.0071016100000000, -0.0103909100000000, -0.0027979900000000 ] - [ -0.0049803000000000, -0.0099829200000000, -0.0040373400000000 ] - [ -0.0071095900000000, -0.0103393100000000, -0.0029087400000000 ] - [ -0.0071100700000000, -0.0104733600000000, -0.0025325800000000 ] - [ -0.0070971100000000, -0.0104282300000000, -0.0025591800000000 ] - [ -0.0071613800000000, -0.0103025800000000, -0.0023887300000000 ] - [ -0.0070940600000000, -0.0103915800000000, -0.0024814500000000 ]- atom: 17 displacement: [ 0.0099999848308734, 0.0000000000000000, -0.0000174178730434 ] forces: - [ -0.0015444300000000, 0.0003307100000000, -0.0006116600000000 ] - [ -0.0003107900000000, 0.0003791200000000, 0.0001231100000000 ] - [ -0.0008542700000000, 0.0003771800000000, -0.0000959300000000 ] - [ -0.0006429000000000, 0.0003815300000000, -0.0000047800000000 ] - [ -0.0011299500000000, 0.0003197300000000, -0.0010691000000000 ] - [ -0.0004704600000000, 0.0004188900000000, 0.0003314400000000 ] - [ -0.0007888100000000, 0.0003774300000000, -0.0001045900000000 ] - [ -0.0006986400000000, 0.0003719200000000, -0.0000012600000000 ] - [ 0.0010916500000000, 0.0000620400000000, -0.0001790200000000 ] - [ 0.0007088500000000, 0.0008528000000000, 0.0003029400000000 ] - [ 0.0011009400000000, 0.0007215700000000, -0.0001975300000000 ] - [ 0.0007009100000000, 0.0000566700000000, 0.0003563200000000 ] - [ 0.0007304000000000, 0.0003181000000000, 0.0001124100000000 ] - [ 0.0007945300000000, 0.0004182500000000, -0.0000156900000000 ] - [ 0.0007371700000000, 0.0004756700000000, 0.0001406200000000 ] - [ 0.0008054500000000, 0.0003447700000000, -0.0000165300000000 ] - [ -0.0150941400000000, -0.0006505100000000, 0.0002619900000000 ] - [ 0.0006895200000000, 0.0000553000000000, 0.0005953700000000 ] - [ -0.0006082200000000, 0.0000181700000000, 0.0006849400000000 ] - [ -0.0001858200000000, 0.0000267900000000, 0.0006289500000000 ] - [ -0.0004076900000000, 0.0000268400000000, 0.0005324900000000 ] - [ -0.0003092700000000, 0.0000342500000000, 0.0007538300000000 ] - [ -0.0003577200000000, 0.0000334700000000, 0.0005960100000000 ] - [ -0.0003508400000000, 0.0000384900000000, 0.0006884800000000 ] - [ 0.0004247800000000, 0.0000041100000000, -0.0006846200000000 ] - [ 0.0002835800000000, 0.0000704800000000, -0.0006126400000000 ] - [ 0.0004247900000000, 0.0000654300000000, -0.0006833100000000 ] - [ 0.0002834800000000, 0.0000101100000000, -0.0006268000000000 ] - [ 0.0004852900000000, -0.0008440400000000, -0.0002568800000000 ] - [ 0.0006930400000000, 0.0006709400000000, -0.0007794600000000 ] - [ 0.0004847600000000, 0.0009001600000000, -0.0002558400000000 ] - [ 0.0006924600000000, -0.0003457000000000, -0.0008099200000000 ] - [ 0.0025640200000000, -0.0027906900000000, -0.0022925600000000 ] - [ 0.0023303900000000, -0.0022033500000000, 0.0015512500000000 ] - [ -0.0004437400000000, -0.0023388400000000, -0.0007188500000000 ] - [ -0.0007401100000000, -0.0022740700000000, -0.0006979100000000 ] - [ -0.0007787800000000, -0.0022966300000000, -0.0006985500000000 ] - [ -0.0005513200000000, -0.0023038500000000, -0.0008036100000000 ] - [ -0.0007009000000000, -0.0022922700000000, -0.0007448100000000 ] - [ -0.0006613400000000, -0.0022894400000000, -0.0007896000000000 ] - [ 0.0005247500000000, -0.0024419200000000, 0.0006568600000000 ] - [ 0.0008485900000000, -0.0021304400000000, 0.0008133000000000 ] - [ 0.0004992300000000, -0.0021694100000000, 0.0006391900000000 ] - [ 0.0008777300000000, -0.0024066100000000, 0.0008230900000000 ] - [ 0.0000188200000000, -0.0024852800000000, 0.0001253300000000 ] - [ 0.0010043200000000, -0.0022474000000000, 0.0009471400000000 ] - [ -0.0004162800000000, -0.0021423100000000, -0.0005250400000000 ] - [ 0.0010485900000000, -0.0023384100000000, 0.0010142500000000 ] - [ 0.0007721700000000, 0.0000750900000000, 0.0015320000000000 ] - [ 0.0008533000000000, 0.0000786000000000, 0.0015781900000000 ] - [ 0.0007942100000000, 0.0000708700000000, 0.0015566000000000 ] - [ 0.0008363500000000, 0.0000736000000000, 0.0015792600000000 ] - [ -0.0005611600000000, 0.0002313500000000, 0.0012197600000000 ] - [ 0.0048847700000000, 0.0005652500000000, -0.0003285600000000 ] - [ 0.0007545900000000, 0.0000508600000000, 0.0014839000000000 ] - [ 0.0008008000000000, 0.0001167700000000, 0.0015865200000000 ] - [ -0.0004308300000000, -0.0003256000000000, -0.0012924300000000 ] - [ -0.0010712600000000, 0.0001803800000000, -0.0016752900000000 ] - [ 0.0001383500000000, -0.0003720800000000, -0.0009400700000000 ] - [ -0.0011410200000000, -0.0000247700000000, -0.0017537900000000 ] - [ -0.0007639700000000, 0.0000906000000000, -0.0014716000000000 ] - [ -0.0008661400000000, 0.0000525700000000, -0.0016426900000000 ] - [ -0.0007559900000000, 0.0000635600000000, -0.0014614400000000 ] - [ -0.0008761200000000, 0.0000863500000000, -0.0016545600000000 ] - [ 0.0003773600000000, 0.0005176500000000, 0.0014674200000000 ] - [ 0.0038152800000000, 0.0008087900000000, 0.0035934700000000 ] - [ 0.0012238500000000, 0.0004159500000000, 0.0009787000000000 ] - [ 0.0014645600000000, 0.0004682600000000, 0.0008554900000000 ] - [ 0.0014186000000000, 0.0004404500000000, 0.0008339900000000 ] - [ 0.0012604100000000, 0.0004364600000000, 0.0010526100000000 ] - [ 0.0013789100000000, 0.0004280200000000, 0.0009204600000000 ] - [ 0.0013353100000000, 0.0004381000000000, 0.0009686500000000 ] - [ -0.0011655300000000, 0.0004492400000000, -0.0009246400000000 ] - [ -0.0015141900000000, 0.0004155700000000, -0.0009249600000000 ] - [ -0.0011386900000000, 0.0003892700000000, -0.0009116600000000 ] - [ -0.0015322800000000, 0.0004627600000000, -0.0009281600000000 ] - [ -0.0011417400000000, 0.0003521900000000, -0.0008256700000000 ] - [ -0.0015001700000000, 0.0005047000000000, -0.0010069900000000 ] - [ -0.0011667100000000, 0.0005393600000000, -0.0007236300000000 ] - [ -0.0015179500000000, 0.0003674800000000, -0.0010094200000000 ] - [ -0.0085830600000000, 0.0119309100000000, -0.0041082400000000 ] - [ -0.0086332900000000, 0.0116787600000000, -0.0041125000000000 ] - [ -0.0071899600000000, 0.0130115000000000, -0.0049991700000000 ] - [ -0.0091968700000000, 0.0121938400000000, -0.0044258800000000 ] - [ -0.0085752500000000, 0.0117670300000000, -0.0040741300000000 ] - [ -0.0085868500000000, 0.0117639700000000, -0.0040945400000000 ] - [ -0.0085309800000000, 0.0117784600000000, -0.0040897000000000 ] - [ -0.0086189500000000, 0.0117734000000000, -0.0041102400000000 ] - [ 0.0086117300000000, 0.0118536600000000, 0.0042789200000000 ] - [ 0.0084908800000000, 0.0116577500000000, 0.0039483300000000 ] - [ 0.0086091000000000, 0.0117275200000000, 0.0041508800000000 ] - [ 0.0085553600000000, 0.0117999700000000, 0.0040400000000000 ] - [ 0.0093674600000000, 0.0113755000000000, 0.0048542100000000 ] - [ 0.0081897500000000, 0.0117176900000000, 0.0040836400000000 ] - [ 0.0088478900000000, 0.0117223200000000, 0.0042657700000000 ] - [ 0.0084438200000000, 0.0117524500000000, 0.0040617400000000 ] - [ 0.0080593800000000, -0.0112656500000000, 0.0020595800000000 ] - [ 0.0063587000000000, -0.0108059600000000, 0.0022454900000000 ] - [ 0.0071886300000000, -0.0105732200000000, 0.0026726600000000 ] - [ 0.0070481200000000, -0.0103083100000000, 0.0026583300000000 ] - [ 0.0071719300000000, -0.0104006400000000, 0.0027006500000000 ] - [ 0.0070749100000000, -0.0103936100000000, 0.0026578300000000 ] - [ 0.0071338200000000, -0.0103969000000000, 0.0027008900000000 ] - [ 0.0071099600000000, -0.0103939700000000, 0.0026748900000000 ] - [ -0.0071015700000000, -0.0103568200000000, -0.0026219100000000 ] - [ -0.0071386900000000, -0.0104327400000000, -0.0027372800000000 ] - [ -0.0070818400000000, -0.0104786400000000, -0.0024655900000000 ] - [ -0.0072103400000000, -0.0102906200000000, -0.0028196300000000 ] - [ -0.0069531700000000, -0.0103241400000000, -0.0026228100000000 ] - [ -0.0072541000000000, -0.0103937000000000, -0.0026899700000000 ] - [ -0.0059262000000000, -0.0100142800000000, -0.0015162900000000 ] - [ -0.0074469900000000, -0.0102929400000000, -0.0027001900000000 ]- atom: 17 displacement: [ -0.0099999848308734, 0.0000000000000000, 0.0000174178730434 ] forces: - [ 0.0000642800000000, 0.0004230900000000, 0.0005246400000000 ] - [ -0.0011708300000000, 0.0003746200000000, -0.0002075200000000 ] - [ -0.0006265600000000, 0.0003768700000000, 0.0000098300000000 ] - [ -0.0008380800000000, 0.0003724500000000, -0.0000808400000000 ] - [ -0.0003557400000000, 0.0004339100000000, 0.0009807800000000 ] - [ -0.0010109500000000, 0.0003343000000000, -0.0004200700000000 ] - [ -0.0006927300000000, 0.0003767500000000, 0.0000192000000000 ] - [ -0.0007820000000000, 0.0003822600000000, -0.0000848800000000 ] - [ 0.0003895800000000, 0.0006922000000000, 0.0002651400000000 ] - [ 0.0007708900000000, -0.0000983300000000, -0.0002164000000000 ] - [ 0.0003799600000000, 0.0000325300000000, 0.0002836500000000 ] - [ 0.0007785200000000, 0.0006965600000000, -0.0002707700000000 ] - [ 0.0007512000000000, 0.0004352000000000, -0.0000250900000000 ] - [ 0.0006855300000000, 0.0003361900000000, 0.0001009100000000 ] - [ 0.0007440800000000, 0.0002793300000000, -0.0000528500000000 ] - [ 0.0006744900000000, 0.0004089600000000, 0.0001025100000000 ] - [ 0.0142139000000000, 0.0006978200000000, 0.0009110000000000 ] - [ -0.0013982500000000, 0.0000128200000000, 0.0007008600000000 ] - [ -0.0000986900000000, 0.0000508900000000, 0.0006107200000000 ] - [ -0.0005210700000000, 0.0000422500000000, 0.0006675300000000 ] - [ -0.0002998200000000, 0.0000420500000000, 0.0007639100000000 ] - [ -0.0003974500000000, 0.0000343600000000, 0.0005424000000000 ] - [ -0.0003495600000000, 0.0000353500000000, 0.0007006600000000 ] - [ -0.0003559600000000, 0.0000299900000000, 0.0006079800000000 ] - [ 0.0002818300000000, 0.0000647000000000, -0.0006116100000000 ] - [ 0.0004231900000000, -0.0000014900000000, -0.0006839300000000 ] - [ 0.0002817900000000, 0.0000032600000000, -0.0006125400000000 ] - [ 0.0004231600000000, 0.0000588600000000, -0.0006695300000000 ] - [ 0.0002239800000000, 0.0009166500000000, -0.0010404500000000 ] - [ 0.0000136500000000, -0.0005996000000000, -0.0005174100000000 ] - [ 0.0002234400000000, -0.0008349300000000, -0.0010424100000000 ] - [ 0.0000131800000000, 0.0004124600000000, -0.0004867900000000 ] - [ -0.0039660700000000, -0.0017858200000000, 0.0008099000000000 ] - [ -0.0036702500000000, -0.0023733800000000, -0.0030404100000000 ] - [ -0.0009245100000000, -0.0022435700000000, -0.0007952800000000 ] - [ -0.0006304400000000, -0.0023074600000000, -0.0008139500000000 ] - [ -0.0005845900000000, -0.0022860600000000, -0.0008159200000000 ] - [ -0.0008168100000000, -0.0022787300000000, -0.0007081900000000 ] - [ -0.0006658500000000, -0.0022896200000000, -0.0007670500000000 ] - [ -0.0007074500000000, -0.0022934300000000, -0.0007243100000000 ] - [ 0.0008442100000000, -0.0021401900000000, 0.0008538000000000 ] - [ 0.0005202500000000, -0.0024507800000000, 0.0006997100000000 ] - [ 0.0008692700000000, -0.0024119900000000, 0.0008737500000000 ] - [ 0.0004916500000000, -0.0021724100000000, 0.0006912900000000 ] - [ 0.0013408500000000, -0.0021011400000000, 0.0013887100000000 ] - [ 0.0003649100000000, -0.0023329100000000, 0.0005657100000000 ] - [ 0.0017809200000000, -0.0024334700000000, 0.0020412400000000 ] - [ 0.0003194100000000, -0.0022430000000000, 0.0004992900000000 ] - [ 0.0008552500000000, 0.0000718700000000, 0.0015869100000000 ] - [ 0.0007731600000000, 0.0000686900000000, 0.0015362600000000 ] - [ 0.0008329800000000, 0.0000776800000000, 0.0015600500000000 ] - [ 0.0007921100000000, 0.0000736500000000, 0.0015416700000000 ] - [ 0.0021957400000000, -0.0000845600000000, 0.0019000700000000 ] - [ -0.0030350700000000, -0.0003802200000000, 0.0033779800000000 ] - [ 0.0008732100000000, 0.0000955500000000, 0.0016355300000000 ] - [ 0.0008264900000000, 0.0000300900000000, 0.0015310000000000 ] - [ -0.0011955900000000, 0.0004718800000000, -0.0018350700000000 ] - [ -0.0005564300000000, -0.0000342500000000, -0.0014461600000000 ] - [ -0.0017608400000000, 0.0005033000000000, -0.0021780900000000 ] - [ -0.0004876400000000, 0.0001729600000000, -0.0013646500000000 ] - [ -0.0008622500000000, 0.0000572000000000, -0.0016427800000000 ] - [ -0.0007619200000000, 0.0000942700000000, -0.0014757300000000 ] - [ -0.0008726400000000, 0.0000832900000000, -0.0016603000000000 ] - [ -0.0007531200000000, 0.0000609200000000, -0.0014670300000000 ] - [ 0.0023468400000000, 0.0003506200000000, 0.0003990900000000 ] - [ -0.0010550000000000, 0.0000713200000000, -0.0016590700000000 ] - [ 0.0014961600000000, 0.0004526300000000, 0.0008924000000000 ] - [ 0.0012588800000000, 0.0003997700000000, 0.0010142200000000 ] - [ 0.0013027700000000, 0.0004284900000000, 0.0010359300000000 ] - [ 0.0014582200000000, 0.0004322500000000, 0.0008202900000000 ] - [ 0.0013418300000000, 0.0004401000000000, 0.0009509300000000 ] - [ 0.0013882300000000, 0.0004300700000000, 0.0009003100000000 ] - [ -0.0015555000000000, 0.0004191800000000, -0.0009475200000000 ] - [ -0.0012065400000000, 0.0004526000000000, -0.0009467300000000 ] - [ -0.0015858200000000, 0.0004788900000000, -0.0009570100000000 ] - [ -0.0011875300000000, 0.0004071100000000, -0.0009442100000000 ] - [ -0.0015824300000000, 0.0005160000000000, -0.0010400900000000 ] - [ -0.0012236900000000, 0.0003630300000000, -0.0008608600000000 ] - [ -0.0015497200000000, 0.0003306600000000, -0.0011489100000000 ] - [ -0.0012025000000000, 0.0005022300000000, -0.0008617600000000 ] - [ -0.0085794000000000, 0.0115979400000000, -0.0040717000000000 ] - [ -0.0085290800000000, 0.0118495500000000, -0.0040674500000000 ] - [ -0.0100347800000000, 0.0104671700000000, -0.0031261800000000 ] - [ -0.0079682600000000, 0.0113395700000000, -0.0037560500000000 ] - [ -0.0085878300000000, 0.0117625500000000, -0.0041035600000000 ] - [ -0.0085770600000000, 0.0117670200000000, -0.0040850300000000 ] - [ -0.0086319100000000, 0.0117530100000000, -0.0040900500000000 ] - [ -0.0085430700000000, 0.0117545900000000, -0.0040696400000000 ] - [ 0.0085501700000000, 0.0116743200000000, 0.0039003700000000 ] - [ 0.0086718800000000, 0.0118711700000000, 0.0042299900000000 ] - [ 0.0085542900000000, 0.0118045300000000, 0.0040279700000000 ] - [ 0.0086057900000000, 0.0117280600000000, 0.0041374400000000 ] - [ 0.0078077900000000, 0.0121560100000000, 0.0033361900000000 ] - [ 0.0089736800000000, 0.0118113100000000, 0.0040970100000000 ] - [ 0.0083130100000000, 0.0118015200000000, 0.0039145700000000 ] - [ 0.0087173900000000, 0.0117747600000000, 0.0041169000000000 ] - [ 0.0061433400000000, -0.0094853200000000, 0.0033378300000000 ] - [ 0.0078782200000000, -0.0099829300000000, 0.0031140900000000 ] - [ 0.0070504700000000, -0.0102119100000000, 0.0026908600000000 ] - [ 0.0071903200000000, -0.0104769500000000, 0.0027049500000000 ] - [ 0.0070664000000000, -0.0103861600000000, 0.0026629000000000 ] - [ 0.0071649100000000, -0.0103912900000000, 0.0027057500000000 ] - [ 0.0071044800000000, -0.0103893100000000, 0.0026627800000000 ] - [ 0.0071279300000000, -0.0103922900000000, 0.0026869700000000 ] - [ -0.0071380300000000, -0.0104281200000000, -0.0027420500000000 ] - [ -0.0070997200000000, -0.0103540000000000, -0.0026266600000000 ] - [ -0.0071556900000000, -0.0103091900000000, -0.0028972500000000 ] - [ -0.0070266700000000, -0.0104959600000000, -0.0025450800000000 ] - [ -0.0072791100000000, -0.0104658200000000, -0.0027354600000000 ] - [ -0.0069841300000000, -0.0103928300000000, -0.0026730000000000 ] - [ -0.0083062800000000, -0.0107745500000000, -0.0038493900000000 ] - [ -0.0067912200000000, -0.0104921100000000, -0.0026616000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007949100000000, -0.0002347800000000, -0.0000405000000000 ] - [ -0.0007248600000000, 0.0002846600000000, -0.0000172300000000 ] - [ -0.0007298100000000, 0.0005711500000000, -0.0000618300000000 ] - [ -0.0007397500000000, 0.0004691100000000, -0.0000553400000000 ] - [ -0.0007910300000000, -0.0004760600000000, -0.0000652800000000 ] - [ -0.0007307400000000, 0.0002103800000000, -0.0000757400000000 ] - [ -0.0007610200000000, 0.0007731400000000, -0.0000243700000000 ] - [ -0.0007400400000000, 0.0005242900000000, -0.0000403700000000 ] - [ 0.0004671300000000, 0.0005519000000000, 0.0002058600000000 ] - [ 0.0010032100000000, 0.0004869900000000, 0.0004213000000000 ] - [ 0.0009466000000000, 0.0005398800000000, -0.0001071300000000 ] - [ 0.0004026400000000, 0.0004545100000000, -0.0005401200000000 ] - [ 0.0005749800000000, 0.0005317400000000, -0.0003633600000000 ] - [ 0.0008486500000000, 0.0003586900000000, -0.0000477000000000 ] - [ 0.0008859800000000, 0.0005631600000000, 0.0004346000000000 ] - [ 0.0005860300000000, 0.0003979100000000, 0.0001540500000000 ] - [ -0.0009861700000000, -0.0096936000000000, 0.0002989500000000 ] - [ -0.0003327600000000, -0.0001271000000000, 0.0006625400000000 ] - [ -0.0003709400000000, 0.0008071500000000, 0.0006375100000000 ] - [ -0.0003612100000000, 0.0001850400000000, 0.0006487400000000 ] - [ -0.0003614500000000, -0.0000988800000000, 0.0006543500000000 ] - [ -0.0003538600000000, -0.0000212200000000, 0.0006542300000000 ] - [ -0.0003547500000000, 0.0001332400000000, 0.0006561400000000 ] - [ -0.0003495300000000, 0.0000944800000000, 0.0006572600000000 ] - [ 0.0003226300000000, 0.0000506800000000, -0.0006502400000000 ] - [ 0.0003783700000000, 0.0000339000000000, -0.0006012500000000 ] - [ 0.0003840600000000, 0.0000505700000000, -0.0006304000000000 ] - [ 0.0003177800000000, 0.0000343400000000, -0.0006871200000000 ] - [ -0.0005175300000000, 0.0007873000000000, -0.0008390100000000 ] - [ 0.0007339800000000, 0.0000773900000000, -0.0006741200000000 ] - [ 0.0012308100000000, 0.0007838300000000, -0.0004956400000000 ] - [ -0.0002799400000000, 0.0000794500000000, -0.0005759800000000 ] - [ -0.0010765700000000, -0.0051339000000000, -0.0006722100000000 ] - [ -0.0002672300000000, -0.0030563300000000, -0.0005744400000000 ] - [ -0.0006539700000000, -0.0017075700000000, -0.0007639200000000 ] - [ -0.0007611400000000, -0.0018752800000000, -0.0008331500000000 ] - [ -0.0006704800000000, -0.0026169500000000, -0.0007626300000000 ] - [ -0.0006673400000000, -0.0023882300000000, -0.0007370000000000 ] - [ -0.0006852100000000, -0.0020685500000000, -0.0007306100000000 ] - [ -0.0007000700000000, -0.0021946600000000, -0.0007503500000000 ] - [ 0.0005831500000000, -0.0022324900000000, 0.0008678600000000 ] - [ 0.0006638300000000, -0.0022647200000000, 0.0007680000000000 ] - [ 0.0008266300000000, -0.0022518900000000, 0.0006543200000000 ] - [ 0.0007264500000000, -0.0023249000000000, 0.0007645900000000 ] - [ 0.0011173600000000, -0.0008066100000000, -0.0001725100000000 ] - [ 0.0005620900000000, -0.0022783000000000, 0.0007424400000000 ] - [ 0.0005004400000000, -0.0007844500000000, 0.0029481700000000 ] - [ 0.0008396600000000, -0.0023181500000000, 0.0007673200000000 ] - [ 0.0008179400000000, 0.0001434000000000, 0.0015527200000000 ] - [ 0.0008118300000000, 0.0001250900000000, 0.0015285300000000 ] - [ 0.0008055400000000, 0.0000180800000000, 0.0015455500000000 ] - [ 0.0008134400000000, 0.0000225600000000, 0.0015630500000000 ] - [ 0.0010465400000000, 0.0006686700000000, 0.0015871200000000 ] - [ 0.0013392100000000, 0.0007965300000000, 0.0012276800000000 ] - [ 0.0007731200000000, -0.0001270400000000, 0.0015764300000000 ] - [ 0.0008523400000000, -0.0003240700000000, 0.0015944100000000 ] - [ -0.0011847200000000, -0.0009439600000000, -0.0013310100000000 ] - [ -0.0007062000000000, 0.0000176400000000, -0.0015262000000000 ] - [ -0.0011393100000000, 0.0015617900000000, -0.0023527000000000 ] - [ -0.0009506700000000, 0.0001046400000000, -0.0016141400000000 ] - [ -0.0008178600000000, 0.0000521600000000, -0.0016011700000000 ] - [ -0.0007991600000000, 0.0000588400000000, -0.0015401100000000 ] - [ -0.0008127900000000, 0.0000819300000000, -0.0015243900000000 ] - [ -0.0008427100000000, 0.0000896700000000, -0.0016079000000000 ] - [ 0.0014640600000000, 0.0008713600000000, 0.0009159900000000 ] - [ 0.0017574700000000, 0.0010946400000000, 0.0017417000000000 ] - [ 0.0013332000000000, 0.0002926000000000, 0.0009408500000000 ] - [ 0.0013668100000000, 0.0001459900000000, 0.0009600100000000 ] - [ 0.0013759600000000, 0.0006370500000000, 0.0009655700000000 ] - [ 0.0013573600000000, 0.0005159100000000, 0.0009462500000000 ] - [ 0.0013475100000000, 0.0003092400000000, 0.0009049900000000 ] - [ 0.0013713500000000, 0.0003515100000000, 0.0009166600000000 ] - [ -0.0013082500000000, 0.0003671400000000, -0.0010739400000000 ] - [ -0.0013298300000000, 0.0004148300000000, -0.0009622700000000 ] - [ -0.0014405000000000, 0.0004200000000000, -0.0007579800000000 ] - [ -0.0013942200000000, 0.0004542200000000, -0.0009188000000000 ] - [ -0.0017991100000000, 0.0002153900000000, -0.0005701900000000 ] - [ -0.0012024300000000, 0.0003740600000000, -0.0008991600000000 ] - [ -0.0007750300000000, 0.0003898400000000, -0.0015458300000000 ] - [ -0.0015821000000000, 0.0004479200000000, -0.0009471000000000 ] - [ -0.0084641700000000, 0.0113364700000000, -0.0041213100000000 ] - [ -0.0086147900000000, 0.0115183100000000, -0.0041080300000000 ] - [ -0.0078366700000000, 0.0140751300000000, -0.0050062000000000 ] - [ -0.0085711300000000, 0.0122065600000000, -0.0040671200000000 ] - [ -0.0085663000000000, 0.0116174900000000, -0.0040342400000000 ] - [ -0.0085709200000000, 0.0116900400000000, -0.0040756000000000 ] - [ -0.0085917900000000, 0.0119561300000000, -0.0042349200000000 ] - [ -0.0085889400000000, 0.0118436900000000, -0.0041093800000000 ] - [ 0.0086085600000000, 0.0117823200000000, 0.0039577600000000 ] - [ 0.0085637500000000, 0.0117778900000000, 0.0040526500000000 ] - [ 0.0085557600000000, 0.0117034200000000, 0.0041257700000000 ] - [ 0.0085997800000000, 0.0117404000000000, 0.0041250800000000 ] - [ 0.0078429900000000, 0.0133758700000000, 0.0017440300000000 ] - [ 0.0085674000000000, 0.0118145900000000, 0.0041155000000000 ] - [ 0.0083542300000000, 0.0110391200000000, 0.0037385600000000 ] - [ 0.0085982100000000, 0.0116745100000000, 0.0040625600000000 ] - [ 0.0068273100000000, -0.0080945900000000, 0.0036737800000000 ] - [ 0.0070139300000000, -0.0102931300000000, 0.0026225200000000 ] - [ 0.0069528800000000, -0.0107838500000000, 0.0027271800000000 ] - [ 0.0071933100000000, -0.0105697000000000, 0.0027368400000000 ] - [ 0.0071309900000000, -0.0102370800000000, 0.0028347900000000 ] - [ 0.0071275400000000, -0.0103407400000000, 0.0026945200000000 ] - [ 0.0070998600000000, -0.0105214000000000, 0.0026045200000000 ] - [ 0.0071126200000000, -0.0104499300000000, 0.0026621000000000 ] - [ -0.0070939100000000, -0.0104717400000000, -0.0027194100000000 ] - [ -0.0071269700000000, -0.0104520800000000, -0.0027052900000000 ] - [ -0.0071507000000000, -0.0103387700000000, -0.0025807400000000 ] - [ -0.0071240400000000, -0.0103074800000000, -0.0026694400000000 ] - [ -0.0069481500000000, -0.0110182400000000, -0.0024797600000000 ] - [ -0.0071201300000000, -0.0105008100000000, -0.0026667200000000 ] - [ -0.0063548400000000, -0.0090524500000000, -0.0009113100000000 ] - [ -0.0071146200000000, -0.0102478900000000, -0.0026919800000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006837300000000, 0.0009894000000000, -0.0000486300000000 ] - [ -0.0007570600000000, 0.0004696600000000, -0.0000693300000000 ] - [ -0.0007514300000000, 0.0001828000000000, -0.0000233000000000 ] - [ -0.0007410700000000, 0.0002848000000000, -0.0000297500000000 ] - [ -0.0006900000000000, 0.0012308400000000, -0.0000162300000000 ] - [ -0.0007503600000000, 0.0005437400000000, -0.0000091300000000 ] - [ -0.0007195700000000, -0.0000191100000000, -0.0000622600000000 ] - [ -0.0007410800000000, 0.0002298100000000, -0.0000457400000000 ] - [ 0.0010138800000000, 0.0002013900000000, -0.0001201000000000 ] - [ 0.0004790600000000, 0.0002642900000000, -0.0003326100000000 ] - [ 0.0005344600000000, 0.0002153300000000, 0.0001929100000000 ] - [ 0.0010800300000000, 0.0003004200000000, 0.0006290700000000 ] - [ 0.0009059000000000, 0.0002218500000000, 0.0004491900000000 ] - [ 0.0006323900000000, 0.0003950800000000, 0.0001332700000000 ] - [ 0.0005943800000000, 0.0001915900000000, -0.0003486500000000 ] - [ 0.0008952500000000, 0.0003564300000000, -0.0000682200000000 ] - [ 0.0003631600000000, 0.0098558600000000, 0.0010889500000000 ] - [ -0.0003747900000000, 0.0001965800000000, 0.0006334900000000 ] - [ -0.0003374000000000, -0.0007367400000000, 0.0006591000000000 ] - [ -0.0003452200000000, -0.0001160500000000, 0.0006476200000000 ] - [ -0.0003455300000000, 0.0001681800000000, 0.0006417900000000 ] - [ -0.0003532200000000, 0.0000902700000000, 0.0006416000000000 ] - [ -0.0003522000000000, -0.0000643000000000, 0.0006401600000000 ] - [ -0.0003574000000000, -0.0000258300000000, 0.0006390700000000 ] - [ 0.0003840700000000, 0.0000185400000000, -0.0006465200000000 ] - [ 0.0003285800000000, 0.0000348700000000, -0.0006952800000000 ] - [ 0.0003226100000000, 0.0000183700000000, -0.0006661500000000 ] - [ 0.0003891100000000, 0.0000352500000000, -0.0006091200000000 ] - [ 0.0012175000000000, -0.0007150200000000, -0.0004587900000000 ] - [ -0.0000248300000000, -0.0000113300000000, -0.0006225100000000 ] - [ -0.0005312800000000, -0.0007184300000000, -0.0008024500000000 ] - [ 0.0009896800000000, -0.0000093400000000, -0.0007206800000000 ] - [ -0.0002850700000000, 0.0005514000000000, -0.0008481600000000 ] - [ -0.0011162000000000, -0.0015253100000000, -0.0009427400000000 ] - [ -0.0007141300000000, -0.0028755300000000, -0.0007519800000000 ] - [ -0.0006067600000000, -0.0027062100000000, -0.0006773900000000 ] - [ -0.0006888800000000, -0.0019665500000000, -0.0007563400000000 ] - [ -0.0007005000000000, -0.0021943500000000, -0.0007761600000000 ] - [ -0.0006798000000000, -0.0025143800000000, -0.0007838900000000 ] - [ -0.0006665400000000, -0.0023887400000000, -0.0007660800000000 ] - [ 0.0007844700000000, -0.0023507600000000, 0.0006440300000000 ] - [ 0.0007007100000000, -0.0023191200000000, 0.0007479800000000 ] - [ 0.0005414500000000, -0.0023289900000000, 0.0008588700000000 ] - [ 0.0006378000000000, -0.0022538200000000, 0.0007517200000000 ] - [ 0.0002464800000000, -0.0037737800000000, 0.0016745800000000 ] - [ 0.0008044100000000, -0.0023053200000000, 0.0007732800000000 ] - [ 0.0008677500000000, -0.0038029600000000, -0.0014510600000000 ] - [ 0.0005285900000000, -0.0022606700000000, 0.0007469800000000 ] - [ 0.0008110100000000, 0.0000032000000000, 0.0015705100000000 ] - [ 0.0008155100000000, 0.0000218400000000, 0.0015873700000000 ] - [ 0.0008229200000000, 0.0001300400000000, 0.0015729800000000 ] - [ 0.0008158300000000, 0.0001247100000000, 0.0015588000000000 ] - [ 0.0005806400000000, -0.0005200600000000, 0.0015342900000000 ] - [ 0.0002851300000000, -0.0006529600000000, 0.0018955600000000 ] - [ 0.0008566300000000, 0.0002734600000000, 0.0015449000000000 ] - [ 0.0007737400000000, 0.0004710100000000, 0.0015212400000000 ] - [ -0.0004486200000000, 0.0010835200000000, -0.0017916900000000 ] - [ -0.0009221600000000, 0.0001302000000000, -0.0015961700000000 ] - [ -0.0004414100000000, -0.0015314000000000, -0.0007599500000000 ] - [ -0.0006785200000000, 0.0000415800000000, -0.0015065300000000 ] - [ -0.0008090300000000, 0.0000957500000000, -0.0015138300000000 ] - [ -0.0008292600000000, 0.0000883000000000, -0.0015788600000000 ] - [ -0.0008159300000000, 0.0000647200000000, -0.0015966400000000 ] - [ -0.0007868100000000, 0.0000573100000000, -0.0015144700000000 ] - [ 0.0012603200000000, -0.0000032300000000, 0.0009545100000000 ] - [ 0.0009604100000000, -0.0002327600000000, 0.0001174100000000 ] - [ 0.0013881400000000, 0.0005757200000000, 0.0009303400000000 ] - [ 0.0013541200000000, 0.0007220100000000, 0.0009108000000000 ] - [ 0.0013481000000000, 0.0002314200000000, 0.0009043100000000 ] - [ 0.0013609100000000, 0.0003524400000000, 0.0009272000000000 ] - [ 0.0013746200000000, 0.0005586800000000, 0.0009669000000000 ] - [ 0.0013509400000000, 0.0005167300000000, 0.0009538500000000 ] - [ -0.0014120800000000, 0.0005018700000000, -0.0007987900000000 ] - [ -0.0013905600000000, 0.0004539000000000, -0.0009094900000000 ] - [ -0.0012816300000000, 0.0004474500000000, -0.0011129000000000 ] - [ -0.0013262500000000, 0.0004145300000000, -0.0009530500000000 ] - [ -0.0009275200000000, 0.0006535300000000, -0.0012951300000000 ] - [ -0.0015194900000000, 0.0004947000000000, -0.0009702700000000 ] - [ -0.0019472700000000, 0.0004780000000000, -0.0003224700000000 ] - [ -0.0011382500000000, 0.0004201600000000, -0.0009247800000000 ] - [ -0.0086980800000000, 0.0121946300000000, -0.0040588500000000 ] - [ -0.0085482600000000, 0.0120099600000000, -0.0040710800000000 ] - [ -0.0093665600000000, 0.0094316500000000, -0.0031409800000000 ] - [ -0.0085908500000000, 0.0113201100000000, -0.0041106800000000 ] - [ -0.0085974800000000, 0.0119136200000000, -0.0041425100000000 ] - [ -0.0085930100000000, 0.0118415300000000, -0.0041031700000000 ] - [ -0.0085728100000000, 0.0115778500000000, -0.0039441100000000 ] - [ -0.0085731200000000, 0.0116844800000000, -0.0040698800000000 ] - [ 0.0085537800000000, 0.0117469500000000, 0.0042216700000000 ] - [ 0.0086001700000000, 0.0117534500000000, 0.0041263200000000 ] - [ 0.0086073400000000, 0.0118280900000000, 0.0040520900000000 ] - [ 0.0085621700000000, 0.0117900900000000, 0.0040516900000000 ] - [ 0.0093080800000000, 0.0102058200000000, 0.0063545500000000 ] - [ 0.0085962800000000, 0.0117182000000000, 0.0040638800000000 ] - [ 0.0088086900000000, 0.0124888300000000, 0.0044430300000000 ] - [ 0.0085633200000000, 0.0118542400000000, 0.0041150800000000 ] - [ 0.0073669600000000, -0.0126557100000000, 0.0017304300000000 ] - [ 0.0072288700000000, -0.0104893200000000, 0.0027424900000000 ] - [ 0.0072872900000000, -0.0100024100000000, 0.0026361700000000 ] - [ 0.0070457600000000, -0.0102149100000000, 0.0026275300000000 ] - [ 0.0071058200000000, -0.0105518500000000, 0.0025292900000000 ] - [ 0.0071128600000000, -0.0104441200000000, 0.0026697000000000 ] - [ 0.0071385400000000, -0.0102652400000000, 0.0027603500000000 ] - [ 0.0071257500000000, -0.0103361700000000, 0.0027009200000000 ] - [ -0.0071459400000000, -0.0103123600000000, -0.0026450900000000 ] - [ -0.0071115400000000, -0.0103339900000000, -0.0026591500000000 ] - [ -0.0070877400000000, -0.0104491400000000, -0.0027827600000000 ] - [ -0.0071128600000000, -0.0104813400000000, -0.0026952500000000 ] - [ -0.0072852100000000, -0.0097713200000000, -0.0028786200000000 ] - [ -0.0071185400000000, -0.0102854800000000, -0.0026969100000000 ] - [ -0.0078985300000000, -0.0117561800000000, -0.0045051900000000 ] - [ -0.0071230100000000, -0.0105403800000000, -0.0026714100000000 ]- atom: 17 displacement: [ -0.0031922256854888, 0.0000000000000000, 0.0094767977277615 ] forces: - [ -0.0010029000000000, 0.0003570800000000, 0.0016273000000000 ] - [ -0.0007892100000000, 0.0003509500000000, 0.0000819800000000 ] - [ -0.0006840400000000, 0.0003983200000000, -0.0000095000000000 ] - [ -0.0007695200000000, 0.0003887700000000, -0.0000409200000000 ] - [ -0.0015758900000000, 0.0003744200000000, 0.0015640100000000 ] - [ -0.0006712100000000, 0.0003345500000000, -0.0001647100000000 ] - [ -0.0008425100000000, 0.0003481100000000, 0.0000634700000000 ] - [ -0.0007087800000000, 0.0003691100000000, -0.0000541200000000 ] - [ 0.0003755100000000, 0.0007410700000000, 0.0002387300000000 ] - [ 0.0009679900000000, 0.0008383700000000, -0.0000320400000000 ] - [ 0.0004076600000000, 0.0000092100000000, 0.0002324700000000 ] - [ 0.0008961900000000, 0.0000969200000000, -0.0001114300000000 ] - [ 0.0009561100000000, 0.0001518400000000, 0.0004711600000000 ] - [ 0.0006217200000000, 0.0003593500000000, 0.0001763800000000 ] - [ 0.0009292000000000, 0.0006511500000000, 0.0004693900000000 ] - [ 0.0006132900000000, 0.0004038200000000, 0.0001891300000000 ] - [ 0.0040042700000000, -0.0001491400000000, -0.0174040800000000 ] - [ -0.0007376000000000, 0.0000416400000000, 0.0003492700000000 ] - [ -0.0002376500000000, 0.0000299200000000, 0.0003336500000000 ] - [ -0.0004257700000000, 0.0000378000000000, 0.0005519500000000 ] - [ -0.0004459300000000, 0.0000431500000000, 0.0009410100000000 ] - [ -0.0002674100000000, 0.0000406100000000, 0.0008371300000000 ] - [ -0.0004019700000000, 0.0000426100000000, 0.0008104500000000 ] - [ -0.0003163700000000, 0.0000419500000000, 0.0007441500000000 ] - [ 0.0002975600000000, 0.0000277200000000, -0.0004330800000000 ] - [ 0.0003966100000000, 0.0000603500000000, -0.0004971000000000 ] - [ 0.0002964600000000, 0.0000264100000000, -0.0004333100000000 ] - [ 0.0004102300000000, -0.0000019600000000, -0.0004923800000000 ] - [ 0.0006836800000000, 0.0001697700000000, -0.0015292500000000 ] - [ 0.0000914900000000, -0.0002367200000000, -0.0008510000000000 ] - [ 0.0006825800000000, -0.0000613100000000, -0.0015297100000000 ] - [ 0.0001200100000000, 0.0001804000000000, -0.0008408700000000 ] - [ -0.0037355200000000, -0.0019676500000000, -0.0014412700000000 ] - [ 0.0006104900000000, -0.0022998000000000, -0.0041398400000000 ] - [ -0.0009613600000000, -0.0022415700000000, -0.0010236400000000 ] - [ -0.0007381000000000, -0.0022874300000000, -0.0010151200000000 ] - [ -0.0006251400000000, -0.0023130000000000, -0.0003179400000000 ] - [ -0.0007672100000000, -0.0022885500000000, -0.0003653700000000 ] - [ -0.0006131300000000, -0.0022938500000000, -0.0005519900000000 ] - [ -0.0007125100000000, -0.0022820600000000, -0.0005658100000000 ] - [ 0.0006612000000000, -0.0021257400000000, 0.0010879500000000 ] - [ 0.0007476700000000, -0.0021642700000000, 0.0009645300000000 ] - [ 0.0006111400000000, -0.0024375400000000, 0.0011393600000000 ] - [ 0.0007581700000000, -0.0024128300000000, 0.0009900800000000 ] - [ -0.0002584500000000, -0.0040268700000000, 0.0001218700000000 ] - [ 0.0006266600000000, -0.0023242200000000, 0.0004006700000000 ] - [ -0.0004154000000000, -0.0004201900000000, 0.0001708600000000 ] - [ 0.0006666000000000, -0.0022429400000000, 0.0002512500000000 ] - [ 0.0007577400000000, 0.0000928600000000, 0.0012307400000000 ] - [ 0.0007526900000000, 0.0000815800000000, 0.0011952900000000 ] - [ 0.0007820800000000, 0.0000835600000000, 0.0013840400000000 ] - [ 0.0007852500000000, 0.0000834900000000, 0.0014050900000000 ] - [ 0.0011473000000000, -0.0000135000000000, 0.0027255700000000 ] - [ -0.0015128700000000, -0.0003070000000000, 0.0043785500000000 ] - [ 0.0008438900000000, 0.0000581500000000, 0.0018121500000000 ] - [ 0.0008912700000000, 0.0000604500000000, 0.0017590300000000 ] - [ -0.0007323800000000, 0.0002893500000000, -0.0007737700000000 ] - [ -0.0006939400000000, 0.0000196700000000, -0.0012643000000000 ] - [ -0.0007513500000000, -0.0000511900000000, -0.0004106800000000 ] - [ -0.0006394200000000, 0.0001554700000000, -0.0011480500000000 ] - [ -0.0008314900000000, 0.0000398000000000, -0.0018104600000000 ] - [ -0.0008817000000000, 0.0000540100000000, -0.0017811400000000 ] - [ -0.0008329300000000, 0.0000756400000000, -0.0018459200000000 ] - [ -0.0008923000000000, 0.0000763200000000, -0.0017994800000000 ] - [ 0.0021861000000000, 0.0003891900000000, 0.0007152800000000 ] - [ 0.0025255200000000, 0.0009611000000000, 0.0060386600000000 ] - [ 0.0014440100000000, 0.0004571700000000, 0.0009708500000000 ] - [ 0.0012914600000000, 0.0004364300000000, 0.0010731300000000 ] - [ 0.0012885700000000, 0.0004227900000000, 0.0006779500000000 ] - [ 0.0015864200000000, 0.0004304800000000, 0.0006953100000000 ] - [ 0.0013283200000000, 0.0004049100000000, 0.0008386600000000 ] - [ 0.0014548400000000, 0.0004254600000000, 0.0008207600000000 ] - [ -0.0013196300000000, 0.0002995900000000, -0.0011358800000000 ] - [ -0.0012889900000000, 0.0003983400000000, -0.0010188400000000 ] - [ -0.0013186600000000, 0.0006371800000000, -0.0012173900000000 ] - [ -0.0012826200000000, 0.0004769100000000, -0.0010320000000000 ] - [ -0.0009942200000000, 0.0007253200000000, -0.0010630500000000 ] - [ -0.0014981700000000, 0.0004536500000000, -0.0008068700000000 ] - [ -0.0009310400000000, 0.0001051600000000, -0.0010344200000000 ] - [ -0.0015942700000000, 0.0003980600000000, -0.0007614700000000 ] - [ -0.0085518800000000, 0.0115748500000000, -0.0039429200000000 ] - [ -0.0085415100000000, 0.0117473700000000, -0.0039828200000000 ] - [ -0.0097010300000000, 0.0103780300000000, -0.0022245200000000 ] - [ -0.0086973700000000, 0.0118259700000000, -0.0035946900000000 ] - [ -0.0085788300000000, 0.0118015000000000, -0.0042192200000000 ] - [ -0.0085867600000000, 0.0117624800000000, -0.0041560800000000 ] - [ -0.0085758800000000, 0.0117621400000000, -0.0043995600000000 ] - [ -0.0085869300000000, 0.0117652100000000, -0.0041898100000000 ] - [ 0.0086405800000000, 0.0116399300000000, 0.0038060100000000 ] - [ 0.0084857000000000, 0.0116726800000000, 0.0039625900000000 ] - [ 0.0086253700000000, 0.0118577400000000, 0.0039784900000000 ] - [ 0.0085582500000000, 0.0118172000000000, 0.0040452600000000 ] - [ 0.0093003200000000, 0.0104693500000000, 0.0075314500000000 ] - [ 0.0087428000000000, 0.0117870500000000, 0.0041583100000000 ] - [ 0.0085762400000000, 0.0112232600000000, 0.0042334200000000 ] - [ 0.0086283100000000, 0.0117442600000000, 0.0041812200000000 ] - [ 0.0065718900000000, -0.0091357900000000, 0.0044604100000000 ] - [ 0.0070012000000000, -0.0104285200000000, 0.0032700400000000 ] - [ 0.0070971400000000, -0.0102122600000000, 0.0028125500000000 ] - [ 0.0071739400000000, -0.0103752200000000, 0.0027718400000000 ] - [ 0.0071191000000000, -0.0103796000000000, 0.0023708500000000 ] - [ 0.0071024900000000, -0.0103962500000000, 0.0025758400000000 ] - [ 0.0071230600000000, -0.0104391200000000, 0.0025477200000000 ] - [ 0.0071072500000000, -0.0103989500000000, 0.0026124200000000 ] - [ -0.0070824200000000, -0.0104683100000000, -0.0027909700000000 ] - [ -0.0071520000000000, -0.0104436000000000, -0.0027401800000000 ] - [ -0.0070537500000000, -0.0102806800000000, -0.0029727400000000 ] - [ -0.0072270800000000, -0.0102956200000000, -0.0027982400000000 ] - [ -0.0072227100000000, -0.0098534300000000, -0.0025857000000000 ] - [ -0.0070397700000000, -0.0103787400000000, -0.0026098900000000 ] - [ -0.0060837800000000, -0.0094650700000000, 0.0006855600000000 ] - [ -0.0069703500000000, -0.0104360100000000, -0.0025776900000000 ]- atom: 17 displacement: [ 0.0031922256854888, 0.0000000000000000, -0.0094767977277615 ] forces: - [ -0.0004818700000000, 0.0003973000000000, -0.0016969900000000 ] - [ -0.0006930100000000, 0.0004027800000000, -0.0001678700000000 ] - [ -0.0007969900000000, 0.0003557500000000, -0.0000766100000000 ] - [ -0.0007118900000000, 0.0003653200000000, -0.0000450100000000 ] - [ 0.0001027600000000, 0.0003794600000000, -0.0016669600000000 ] - [ -0.0008104100000000, 0.0004192000000000, 0.0000797000000000 ] - [ -0.0006387100000000, 0.0004061700000000, -0.0001488500000000 ] - [ -0.0007725800000000, 0.0003850500000000, -0.0000316900000000 ] - [ 0.0011049800000000, 0.0000132300000000, -0.0001528000000000 ] - [ 0.0005131800000000, -0.0000846300000000, 0.0001177200000000 ] - [ 0.0010729900000000, 0.0007448700000000, -0.0001467000000000 ] - [ 0.0005851300000000, 0.0006567900000000, 0.0001957300000000 ] - [ 0.0005248700000000, 0.0006022600000000, -0.0003852900000000 ] - [ 0.0008593300000000, 0.0003949200000000, -0.0000905700000000 ] - [ 0.0005516300000000, 0.0001030500000000, -0.0003829000000000 ] - [ 0.0008677400000000, 0.0003500700000000, -0.0001027500000000 ] - [ -0.0046724700000000, 0.0001670500000000, 0.0187267800000000 ] - [ 0.0000304000000000, 0.0000270900000000, 0.0009458600000000 ] - [ -0.0004688600000000, 0.0000394800000000, 0.0009625900000000 ] - [ -0.0002813800000000, 0.0000312300000000, 0.0007442600000000 ] - [ -0.0002614500000000, 0.0000258200000000, 0.0003550800000000 ] - [ -0.0004395600000000, 0.0000280300000000, 0.0004585300000000 ] - [ -0.0003052400000000, 0.0000262400000000, 0.0004859500000000 ] - [ -0.0003907000000000, 0.0000266700000000, 0.0005519800000000 ] - [ 0.0004090200000000, 0.0000416200000000, -0.0008634400000000 ] - [ 0.0003105500000000, 0.0000087000000000, -0.0007992100000000 ] - [ 0.0004100200000000, 0.0000418500000000, -0.0008628300000000 ] - [ 0.0002970300000000, 0.0000708600000000, -0.0008036000000000 ] - [ 0.0000242700000000, -0.0001025800000000, 0.0002332500000000 ] - [ 0.0006148200000000, 0.0003052000000000, -0.0004449900000000 ] - [ 0.0000260100000000, 0.0001317000000000, 0.0002336400000000 ] - [ 0.0005854200000000, -0.0001113200000000, -0.0004544200000000 ] - [ 0.0023493900000000, -0.0026124300000000, -0.0000768400000000 ] - [ -0.0019872400000000, -0.0022855300000000, 0.0026214600000000 ] - [ -0.0004051300000000, -0.0023411500000000, -0.0004931400000000 ] - [ -0.0006320500000000, -0.0022944600000000, -0.0004970000000000 ] - [ -0.0007415900000000, -0.0022696400000000, -0.0011974100000000 ] - [ -0.0006014600000000, -0.0022938900000000, -0.0011468000000000 ] - [ -0.0007556000000000, -0.0022878700000000, -0.0009599300000000 ] - [ -0.0006563400000000, -0.0023006900000000, -0.0009480300000000 ] - [ 0.0007072600000000, -0.0024564200000000, 0.0004243400000000 ] - [ 0.0006216200000000, -0.0024174700000000, 0.0005479800000000 ] - [ 0.0007565400000000, -0.0021444600000000, 0.0003747300000000 ] - [ 0.0006112100000000, -0.0021666300000000, 0.0005240600000000 ] - [ 0.0016274300000000, -0.0005502600000000, 0.0013948400000000 ] - [ 0.0007430600000000, -0.0022584300000000, 0.0011131500000000 ] - [ 0.0017877400000000, -0.0041677600000000, 0.0013515600000000 ] - [ 0.0007022900000000, -0.0023372900000000, 0.0012632200000000 ] - [ 0.0008701800000000, 0.0000540500000000, 0.0018883500000000 ] - [ 0.0008744700000000, 0.0000653700000000, 0.0019214200000000 ] - [ 0.0008456600000000, 0.0000648200000000, 0.0017338000000000 ] - [ 0.0008428200000000, 0.0000637900000000, 0.0017145100000000 ] - [ 0.0004791300000000, 0.0001615900000000, 0.0003977400000000 ] - [ 0.0032284400000000, 0.0004703300000000, -0.0012756500000000 ] - [ 0.0007847300000000, 0.0000879600000000, 0.0013088200000000 ] - [ 0.0007356800000000, 0.0000861200000000, 0.0013582900000000 ] - [ -0.0008973000000000, -0.0001418700000000, -0.0023566500000000 ] - [ -0.0009336100000000, 0.0001274800000000, -0.0018572600000000 ] - [ -0.0008783100000000, 0.0002007600000000, -0.0027129900000000 ] - [ -0.0009888600000000, -0.0000085800000000, -0.0019711600000000 ] - [ -0.0007950300000000, 0.0001076900000000, -0.0013042600000000 ] - [ -0.0007464400000000, 0.0000926500000000, -0.0013377500000000 ] - [ -0.0007958300000000, 0.0000712300000000, -0.0012764700000000 ] - [ -0.0007363700000000, 0.0000711800000000, -0.0013207800000000 ] - [ 0.0005389000000000, 0.0004794400000000, 0.0011540000000000 ] - [ 0.0002803800000000, -0.0000723300000000, -0.0040697000000000 ] - [ 0.0012762900000000, 0.0004114900000000, 0.0009002000000000 ] - [ 0.0014316500000000, 0.0004314800000000, 0.0007967200000000 ] - [ 0.0014333600000000, 0.0004461700000000, 0.0011930400000000 ] - [ 0.0011335300000000, 0.0004378800000000, 0.0011762400000000 ] - [ 0.0013935500000000, 0.0004631800000000, 0.0010321900000000 ] - [ 0.0012671000000000, 0.0004428800000000, 0.0010489500000000 ] - [ -0.0014009800000000, 0.0005687200000000, -0.0007366500000000 ] - [ -0.0014323800000000, 0.0004698900000000, -0.0008517400000000 ] - [ -0.0014056200000000, 0.0002317800000000, -0.0006520000000000 ] - [ -0.0014362700000000, 0.0003927600000000, -0.0008400700000000 ] - [ -0.0017327200000000, 0.0001423200000000, -0.0008026800000000 ] - [ -0.0012249600000000, 0.0004148200000000, -0.0010614700000000 ] - [ -0.0017873300000000, 0.0007659200000000, -0.0008389100000000 ] - [ -0.0011254900000000, 0.0004709100000000, -0.0011098800000000 ] - [ -0.0086104000000000, 0.0119538900000000, -0.0042368100000000 ] - [ -0.0086209500000000, 0.0117815400000000, -0.0041967600000000 ] - [ -0.0075348300000000, 0.0130937500000000, -0.0059034800000000 ] - [ -0.0084670200000000, 0.0117066200000000, -0.0045846800000000 ] - [ -0.0085840500000000, 0.0117282600000000, -0.0039583900000000 ] - [ -0.0085766500000000, 0.0117674900000000, -0.0040231200000000 ] - [ -0.0085861600000000, 0.0117685500000000, -0.0037787700000000 ] - [ -0.0085756400000000, 0.0117641100000000, -0.0039896200000000 ] - [ 0.0085215600000000, 0.0118873100000000, 0.0043729700000000 ] - [ 0.0086775500000000, 0.0118572600000000, 0.0042162600000000 ] - [ 0.0085385100000000, 0.0116747100000000, 0.0042006200000000 ] - [ 0.0086024200000000, 0.0117102500000000, 0.0041325100000000 ] - [ 0.0078390900000000, 0.0131484100000000, 0.0005538000000000 ] - [ 0.0084202800000000, 0.0117434300000000, 0.0040212300000000 ] - [ 0.0085835800000000, 0.0123024400000000, 0.0039456300000000 ] - [ 0.0085333900000000, 0.0117832100000000, 0.0039975500000000 ] - [ 0.0076112800000000, -0.0115920300000000, 0.0009517300000000 ] - [ 0.0072360800000000, -0.0103586100000000, 0.0020919500000000 ] - [ 0.0071417900000000, -0.0105729900000000, 0.0025510500000000 ] - [ 0.0070647200000000, -0.0104105700000000, 0.0025918400000000 ] - [ 0.0071202900000000, -0.0104065800000000, 0.0029942500000000 ] - [ 0.0071368200000000, -0.0103891600000000, 0.0027879500000000 ] - [ 0.0071153300000000, -0.0103471700000000, 0.0028160800000000 ] - [ 0.0071315000000000, -0.0103865900000000, 0.0027500100000000 ] - [ -0.0071577000000000, -0.0103159600000000, -0.0025730700000000 ] - [ -0.0070863700000000, -0.0103433100000000, -0.0026235800000000 ] - [ -0.0071829400000000, -0.0105069000000000, -0.0023900100000000 ] - [ -0.0070104700000000, -0.0104906500000000, -0.0025656800000000 ] - [ -0.0070097900000000, -0.0109394900000000, -0.0027732200000000 ] - [ -0.0071984100000000, -0.0104074000000000, -0.0027533500000000 ] - [ -0.0081962500000000, -0.0113898800000000, -0.0061521200000000 ] - [ -0.0072671300000000, -0.0103506600000000, -0.0027847700000000 ]- atom: 33 displacement: [ 0.0099999848308734, 0.0000000000000000, -0.0000174178730434 ] forces: - [ -0.0001009500000000, 0.0000322600000000, 0.0024912100000000 ] - [ 0.0015056800000000, 0.0007913300000000, -0.0011934000000000 ] - [ -0.0006676900000000, 0.0004192900000000, 0.0002864700000000 ] - [ -0.0007691800000000, 0.0002993000000000, 0.0000348200000000 ] - [ -0.0006349800000000, 0.0003889200000000, -0.0001847700000000 ] - [ -0.0003893400000000, 0.0004848300000000, 0.0004785300000000 ] - [ -0.0006664000000000, 0.0003791700000000, -0.0001363700000000 ] - [ -0.0008222000000000, 0.0003349000000000, -0.0000848900000000 ] - [ -0.0016290700000000, -0.0012803400000000, 0.0001826800000000 ] - [ 0.0013852200000000, 0.0004084400000000, 0.0001360900000000 ] - [ -0.0008542900000000, 0.0008428700000000, 0.0004555800000000 ] - [ 0.0011730100000000, 0.0004041900000000, 0.0001307300000000 ] - [ 0.0005933500000000, 0.0003080900000000, -0.0000855600000000 ] - [ 0.0008545600000000, 0.0003247000000000, 0.0001402300000000 ] - [ 0.0006226000000000, 0.0004140200000000, -0.0000999700000000 ] - [ 0.0008423300000000, 0.0004231800000000, 0.0001236100000000 ] - [ 0.0029312800000000, -0.0003625500000000, -0.0014719900000000 ] - [ 0.0026311400000000, 0.0004584800000000, 0.0030268800000000 ] - [ -0.0001135000000000, 0.0000661300000000, 0.0004370300000000 ] - [ -0.0004089600000000, -0.0000412700000000, 0.0005732700000000 ] - [ -0.0004516500000000, 0.0000443900000000, 0.0006722700000000 ] - [ -0.0002209400000000, 0.0000518300000000, 0.0006031600000000 ] - [ -0.0003707800000000, 0.0000331300000000, 0.0007153500000000 ] - [ -0.0003300000000000, 0.0000188800000000, 0.0006244300000000 ] - [ 0.0001699900000000, -0.0001069300000000, -0.0007891700000000 ] - [ 0.0005479000000000, -0.0000073300000000, -0.0005064400000000 ] - [ 0.0001951900000000, 0.0001369500000000, -0.0007280800000000 ] - [ 0.0005185700000000, 0.0000555900000000, -0.0005272000000000 ] - [ -0.0007459200000000, 0.0002215400000000, -0.0021788200000000 ] - [ 0.0007181100000000, -0.0001200200000000, -0.0005440500000000 ] - [ -0.0003077300000000, -0.0004013900000000, -0.0018633200000000 ] - [ 0.0006729900000000, 0.0001563500000000, -0.0006021400000000 ] - [ -0.0752505500000000, 0.0021189700000000, 0.0002948100000000 ] - [ 0.0009780200000000, -0.0021343300000000, -0.0009031000000000 ] - [ -0.0020118300000000, -0.0021121400000000, -0.0011872400000000 ] - [ -0.0002627300000000, -0.0023358400000000, -0.0007443600000000 ] - [ -0.0010204100000000, -0.0022246400000000, -0.0012002900000000 ] - [ -0.0005509700000000, -0.0023101100000000, -0.0004932100000000 ] - [ -0.0007297200000000, -0.0022957500000000, -0.0008398500000000 ] - [ -0.0005929700000000, -0.0023067600000000, -0.0006148800000000 ] - [ 0.0001148500000000, -0.0025882900000000, 0.0012818500000000 ] - [ 0.0011004400000000, -0.0023850800000000, 0.0005175000000000 ] - [ 0.0001150000000000, -0.0019910000000000, 0.0011963700000000 ] - [ 0.0011000900000000, -0.0022153300000000, 0.0005268300000000 ] - [ 0.0008210000000000, -0.0022814500000000, 0.0002399700000000 ] - [ 0.0007607400000000, -0.0025575100000000, 0.0011466000000000 ] - [ 0.0008207800000000, -0.0023179900000000, 0.0002766400000000 ] - [ 0.0007605500000000, -0.0020758600000000, 0.0012774300000000 ] - [ 0.0009628200000000, 0.0000573300000000, 0.0021089700000000 ] - [ 0.0007112600000000, 0.0000745100000000, 0.0012384300000000 ] - [ 0.0008696200000000, 0.0000722200000000, 0.0016276800000000 ] - [ 0.0007450000000000, 0.0000706000000000, 0.0014001800000000 ] - [ 0.0050991400000000, -0.0003495500000000, 0.0105147700000000 ] - [ 0.0002118000000000, 0.0000121300000000, 0.0014399400000000 ] - [ 0.0012128500000000, 0.0000613000000000, 0.0019803100000000 ] - [ 0.0006392500000000, 0.0000644100000000, 0.0015345600000000 ] - [ -0.0011496800000000, -0.0000352600000000, -0.0011992000000000 ] - [ -0.0007208400000000, 0.0006165200000000, -0.0018879000000000 ] - [ -0.0011824500000000, 0.0002682600000000, -0.0012785100000000 ] - [ -0.0005796500000000, -0.0006729200000000, -0.0019730500000000 ] - [ -0.0007510700000000, 0.0001351100000000, -0.0016892200000000 ] - [ -0.0008551300000000, 0.0001268000000000, -0.0014476900000000 ] - [ -0.0007316300000000, -0.0000003500000000, -0.0016499700000000 ] - [ -0.0008484600000000, 0.0000340000000000, -0.0014567500000000 ] - [ 0.0318838100000000, -0.0017699600000000, -0.0205953000000000 ] - [ -0.0000683900000000, 0.0004022900000000, 0.0012472000000000 ] - [ 0.0018996100000000, 0.0004324100000000, 0.0007858600000000 ] - [ 0.0010427000000000, 0.0004279800000000, 0.0009887400000000 ] - [ 0.0014644800000000, 0.0004353000000000, 0.0009810500000000 ] - [ 0.0013291600000000, 0.0004293000000000, 0.0008701300000000 ] - [ 0.0013913600000000, 0.0004403500000000, 0.0009825500000000 ] - [ 0.0013209800000000, 0.0004277500000000, 0.0009016000000000 ] - [ -0.0012702500000000, 0.0002841600000000, -0.0015468600000000 ] - [ -0.0016746600000000, 0.0007871800000000, -0.0006415600000000 ] - [ -0.0013162500000000, 0.0006290100000000, -0.0014518500000000 ] - [ -0.0015834100000000, 0.0000563800000000, -0.0006255600000000 ] - [ -0.0015625100000000, 0.0004540600000000, -0.0007698800000000 ] - [ -0.0011840200000000, 0.0006372200000000, -0.0010276400000000 ] - [ -0.0015629800000000, 0.0004101100000000, -0.0007686300000000 ] - [ -0.0011316100000000, 0.0002350800000000, -0.0010343200000000 ] - [ -0.0080345400000000, 0.0112351600000000, -0.0039533900000000 ] - [ -0.0087655700000000, 0.0118867000000000, -0.0041183700000000 ] - [ 0.0071706900000000, -0.0093128500000000, 0.0007330100000000 ] - [ -0.0094576300000000, 0.0116585500000000, -0.0042034300000000 ] - [ -0.0085445200000000, 0.0117779000000000, -0.0040404100000000 ] - [ -0.0086240100000000, 0.0117981800000000, -0.0041342200000000 ] - [ -0.0084780400000000, 0.0116712000000000, -0.0039687800000000 ] - [ -0.0086594400000000, 0.0117666600000000, -0.0041860300000000 ] - [ 0.0092288900000000, 0.0120009400000000, 0.0038169800000000 ] - [ 0.0083049500000000, 0.0118937000000000, 0.0041761600000000 ] - [ 0.0087033600000000, 0.0116781400000000, 0.0039188400000000 ] - [ 0.0084112100000000, 0.0116581900000000, 0.0040811400000000 ] - [ 0.0085835000000000, 0.0117316600000000, 0.0045860000000000 ] - [ 0.0085179000000000, 0.0119923800000000, 0.0038511200000000 ] - [ 0.0085282200000000, 0.0117957000000000, 0.0042595800000000 ] - [ 0.0084962400000000, 0.0115808100000000, 0.0039822100000000 ] - [ 0.0281208100000000, 0.0102816600000000, 0.0095872900000000 ] - [ 0.0058973700000000, -0.0103791600000000, 0.0024548100000000 ] - [ 0.0073926700000000, -0.0097341000000000, 0.0027634800000000 ] - [ 0.0069826500000000, -0.0104811600000000, 0.0026657400000000 ] - [ 0.0072492500000000, -0.0103154000000000, 0.0028199100000000 ] - [ 0.0070228800000000, -0.0103945900000000, 0.0025663700000000 ] - [ 0.0071552400000000, -0.0103969900000000, 0.0027291900000000 ] - [ 0.0070782100000000, -0.0104198400000000, 0.0026370200000000 ] - [ -0.0069194000000000, -0.0103213000000000, -0.0027888000000000 ] - [ -0.0073448900000000, -0.0102939500000000, -0.0027098900000000 ] - [ -0.0065108200000000, -0.0106332500000000, -0.0029578700000000 ] - [ -0.0074196000000000, -0.0105098700000000, -0.0026133700000000 ] - [ -0.0071204300000000, -0.0104277900000000, -0.0024958100000000 ] - [ -0.0072368200000000, -0.0102509600000000, -0.0027797100000000 ] - [ -0.0071377000000000, -0.0103328500000000, -0.0022029100000000 ] - [ -0.0072320900000000, -0.0106230300000000, -0.0029251800000000 ]- atom: 33 displacement: [ -0.0099999848308734, 0.0000000000000000, 0.0000174178730434 ] forces: - [ -0.0013798100000000, 0.0007205200000000, -0.0025705300000000 ] - [ -0.0029853800000000, -0.0000355300000000, 0.0011054600000000 ] - [ -0.0008136900000000, 0.0003351000000000, -0.0003733100000000 ] - [ -0.0007125600000000, 0.0004548400000000, -0.0001212200000000 ] - [ -0.0008464300000000, 0.0003651100000000, 0.0000976700000000 ] - [ -0.0010905100000000, 0.0002701200000000, -0.0005628500000000 ] - [ -0.0008151200000000, 0.0003752200000000, 0.0000499200000000 ] - [ -0.0006590700000000, 0.0004192700000000, -0.0000017400000000 ] - [ 0.0031109300000000, 0.0020364600000000, -0.0000961700000000 ] - [ 0.0000946600000000, 0.0003460000000000, -0.0000499900000000 ] - [ 0.0023361200000000, -0.0000892900000000, -0.0003686400000000 ] - [ 0.0003074300000000, 0.0003501300000000, -0.0000444200000000 ] - [ 0.0008871900000000, 0.0004461500000000, 0.0001713100000000 ] - [ 0.0006263800000000, 0.0004296500000000, -0.0000544600000000 ] - [ 0.0008582100000000, 0.0003398800000000, 0.0001863900000000 ] - [ 0.0006386000000000, 0.0003311300000000, -0.0000375600000000 ] - [ -0.0036000600000000, 0.0004276500000000, 0.0027492900000000 ] - [ -0.0033716300000000, -0.0003910600000000, -0.0017468900000000 ] - [ -0.0005944400000000, 0.0000036400000000, 0.0008586100000000 ] - [ -0.0002987400000000, 0.0001109900000000, 0.0007223000000000 ] - [ -0.0002563900000000, 0.0000252900000000, 0.0006231700000000 ] - [ -0.0004864500000000, 0.0000177300000000, 0.0006918900000000 ] - [ -0.0003370300000000, 0.0000367500000000, 0.0005800700000000 ] - [ -0.0003777400000000, 0.0000506000000000, 0.0006708400000000 ] - [ 0.0005369100000000, 0.0001765300000000, -0.0005066900000000 ] - [ 0.0001595300000000, 0.0000772600000000, -0.0007896000000000 ] - [ 0.0005119500000000, -0.0000670900000000, -0.0005674800000000 ] - [ 0.0001886800000000, 0.0000144400000000, -0.0007687700000000 ] - [ 0.0014517200000000, -0.0001537500000000, 0.0008843500000000 ] - [ -0.0000114800000000, 0.0001901700000000, -0.0007515700000000 ] - [ 0.0010156100000000, 0.0004732300000000, 0.0005690400000000 ] - [ 0.0000336000000000, -0.0000865700000000, -0.0006937300000000 ] - [ 0.0744301900000000, -0.0070931500000000, -0.0033630600000000 ] - [ -0.0023500400000000, -0.0024477000000000, -0.0006110900000000 ] - [ 0.0006440500000000, -0.0024692300000000, -0.0003272700000000 ] - [ -0.0011085300000000, -0.0022461400000000, -0.0007685300000000 ] - [ -0.0003495200000000, -0.0023577000000000, -0.0003140100000000 ] - [ -0.0008193400000000, -0.0022719100000000, -0.0010192800000000 ] - [ -0.0006394600000000, -0.0022860100000000, -0.0006737300000000 ] - [ -0.0007777700000000, -0.0022750700000000, -0.0008985200000000 ] - [ 0.0012557600000000, -0.0019922100000000, 0.0002303200000000 ] - [ 0.0002689800000000, -0.0021962800000000, 0.0009959300000000 ] - [ 0.0012553700000000, -0.0025906200000000, 0.0003168700000000 ] - [ 0.0002694500000000, -0.0023644600000000, 0.0009875000000000 ] - [ 0.0005476100000000, -0.0022977700000000, 0.0012760700000000 ] - [ 0.0006102600000000, -0.0020243400000000, 0.0003651000000000 ] - [ 0.0005505700000000, -0.0022632700000000, 0.0012383500000000 ] - [ 0.0006091600000000, -0.0025044900000000, 0.0002330800000000 ] - [ 0.0006661800000000, 0.0000890600000000, 0.0010104900000000 ] - [ 0.0009173800000000, 0.0000718200000000, 0.0018792100000000 ] - [ 0.0007597200000000, 0.0000750500000000, 0.0014929400000000 ] - [ 0.0008843600000000, 0.0000764200000000, 0.0017194800000000 ] - [ -0.0033433400000000, 0.0004761500000000, -0.0072694400000000 ] - [ 0.0014165200000000, 0.0001344200000000, 0.0016800500000000 ] - [ 0.0004161800000000, 0.0000845400000000, 0.0011401000000000 ] - [ 0.0009900900000000, 0.0000819000000000, 0.0015857900000000 ] - [ -0.0004810200000000, 0.0001803000000000, -0.0019297700000000 ] - [ -0.0009087100000000, -0.0004717200000000, -0.0012314300000000 ] - [ -0.0004468200000000, -0.0001213900000000, -0.0018426500000000 ] - [ -0.0010499200000000, 0.0008243500000000, -0.0011416100000000 ] - [ -0.0008779500000000, 0.0000114100000000, -0.0014287500000000 ] - [ -0.0007745700000000, 0.0000192700000000, -0.0016729600000000 ] - [ -0.0008987000000000, 0.0001466600000000, -0.0014727300000000 ] - [ -0.0007815900000000, 0.0001127100000000, -0.0016640700000000 ] - [ -0.0303650500000000, 0.0027685700000000, 0.0236006800000000 ] - [ 0.0027864400000000, 0.0004653200000000, 0.0006250200000000 ] - [ 0.0008201500000000, 0.0004361100000000, 0.0010872300000000 ] - [ 0.0016797500000000, 0.0004400900000000, 0.0008833200000000 ] - [ 0.0012561500000000, 0.0004337600000000, 0.0008917800000000 ] - [ 0.0013901200000000, 0.0004391100000000, 0.0010040300000000 ] - [ 0.0013301100000000, 0.0004279400000000, 0.0008898800000000 ] - [ 0.0013993100000000, 0.0004406500000000, 0.0009716300000000 ] - [ -0.0014515400000000, 0.0005843700000000, -0.0003264500000000 ] - [ -0.0010462700000000, 0.0000810800000000, -0.0012318200000000 ] - [ -0.0014071700000000, 0.0002392600000000, -0.0004187000000000 ] - [ -0.0011351000000000, 0.0008127800000000, -0.0012496000000000 ] - [ -0.0011630700000000, 0.0004137300000000, -0.0010992600000000 ] - [ -0.0015382300000000, 0.0002319500000000, -0.0008443500000000 ] - [ -0.0011562100000000, 0.0004591400000000, -0.0011054000000000 ] - [ -0.0015887300000000, 0.0006330100000000, -0.0008394100000000 ] - [ -0.0091281400000000, 0.0122927400000000, -0.0042224600000000 ] - [ -0.0083975900000000, 0.0116451200000000, -0.0040575600000000 ] - [ -0.0242187400000000, 0.0323171500000000, -0.0088066100000000 ] - [ -0.0077042600000000, 0.0118722700000000, -0.0039727000000000 ] - [ -0.0086192000000000, 0.0117541600000000, -0.0041351800000000 ] - [ -0.0085388800000000, 0.0117325300000000, -0.0040410600000000 ] - [ -0.0086846100000000, 0.0118596800000000, -0.0042076100000000 ] - [ -0.0085031900000000, 0.0117634300000000, -0.0039901500000000 ] - [ 0.0079322200000000, 0.0115280700000000, 0.0043568900000000 ] - [ 0.0088577500000000, 0.0116379800000000, 0.0039992100000000 ] - [ 0.0084596700000000, 0.0118548000000000, 0.0042565800000000 ] - [ 0.0087502400000000, 0.0118719600000000, 0.0040933300000000 ] - [ 0.0085817400000000, 0.0118018500000000, 0.0035929600000000 ] - [ 0.0086440400000000, 0.0115385800000000, 0.0043260600000000 ] - [ 0.0086332400000000, 0.0117327200000000, 0.0039163900000000 ] - [ 0.0086661300000000, 0.0119489600000000, 0.0041940100000000 ] - [ -0.0134525600000000, -0.0303155500000000, -0.0039897200000000 ] - [ 0.0083441600000000, -0.0104048900000000, 0.0029106500000000 ] - [ 0.0068467500000000, -0.0110508500000000, 0.0026035700000000 ] - [ 0.0072579600000000, -0.0103031000000000, 0.0027017700000000 ] - [ 0.0069914500000000, -0.0104687900000000, 0.0025473600000000 ] - [ 0.0072181900000000, -0.0103890300000000, 0.0028008900000000 ] - [ 0.0070840300000000, -0.0103883100000000, 0.0026370600000000 ] - [ 0.0071622000000000, -0.0103642400000000, 0.0027296600000000 ] - [ -0.0073215100000000, -0.0104629000000000, -0.0025787600000000 ] - [ -0.0068951600000000, -0.0104912000000000, -0.0026576300000000 ] - [ -0.0077297100000000, -0.0101519300000000, -0.0024095700000000 ] - [ -0.0068212900000000, -0.0102743400000000, -0.0027545900000000 ] - [ -0.0071154600000000, -0.0103614800000000, -0.0028682600000000 ] - [ -0.0070036400000000, -0.0105339100000000, -0.0025871100000000 ] - [ -0.0071034900000000, -0.0104488700000000, -0.0031628900000000 ] - [ -0.0070085500000000, -0.0101606900000000, -0.0024401900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010569800000000, -0.0024517200000000, -0.0004142900000000 ] - [ -0.0009555600000000, 0.0003634500000000, 0.0001089600000000 ] - [ -0.0007755800000000, 0.0010062400000000, -0.0001076500000000 ] - [ -0.0007148800000000, 0.0005315700000000, -0.0000698900000000 ] - [ -0.0007496000000000, 0.0001082700000000, -0.0000383400000000 ] - [ -0.0009064500000000, 0.0002768500000000, -0.0003372700000000 ] - [ -0.0007449600000000, 0.0005885800000000, -0.0000401300000000 ] - [ -0.0007415700000000, 0.0005691000000000, -0.0000141800000000 ] - [ -0.0008386900000000, 0.0020307100000000, 0.0015038500000000 ] - [ 0.0011950400000000, 0.0004644200000000, 0.0001553300000000 ] - [ 0.0021957500000000, 0.0018631800000000, -0.0011169000000000 ] - [ 0.0003373900000000, 0.0004298900000000, -0.0000556000000000 ] - [ 0.0007374400000000, 0.0003936500000000, -0.0000847100000000 ] - [ 0.0007734100000000, 0.0003566300000000, 0.0000096600000000 ] - [ 0.0007500600000000, 0.0004108500000000, 0.0001938800000000 ] - [ 0.0006930900000000, 0.0003877700000000, 0.0000818500000000 ] - [ -0.0008586400000000, -0.0028087500000000, 0.0008179800000000 ] - [ -0.0002662600000000, -0.0007308000000000, 0.0006692900000000 ] - [ -0.0004016200000000, 0.0006169600000000, 0.0006837600000000 ] - [ -0.0003368400000000, 0.0004483300000000, 0.0006566600000000 ] - [ -0.0003590400000000, -0.0002921200000000, 0.0006231300000000 ] - [ -0.0003660600000000, -0.0000641500000000, 0.0006458100000000 ] - [ -0.0003551000000000, 0.0002558400000000, 0.0006440000000000 ] - [ -0.0003515700000000, 0.0001295300000000, 0.0006578400000000 ] - [ 0.0002323600000000, 0.0000711600000000, -0.0005342200000000 ] - [ 0.0004709400000000, -0.0000030700000000, -0.0004789100000000 ] - [ 0.0005041700000000, 0.0000919600000000, -0.0007717700000000 ] - [ 0.0001933100000000, 0.0000593600000000, -0.0008358900000000 ] - [ 0.0002077700000000, 0.0015468400000000, -0.0026800900000000 ] - [ 0.0004008700000000, 0.0000036400000000, -0.0006812500000000 ] - [ 0.0005515000000000, 0.0015135200000000, 0.0012512000000000 ] - [ 0.0003105800000000, 0.0000463600000000, -0.0006276100000000 ] - [ 0.0028617000000000, -0.0659272000000000, 0.0013288400000000 ] - [ -0.0005278600000000, -0.0025297000000000, -0.0009848500000000 ] - [ -0.0005032800000000, -0.0004075000000000, -0.0006955300000000 ] - [ -0.0007305300000000, -0.0019531200000000, -0.0007337600000000 ] - [ -0.0006178100000000, -0.0025200000000000, -0.0007346900000000 ] - [ -0.0007039800000000, -0.0024477000000000, -0.0007418800000000 ] - [ -0.0006886600000000, -0.0021138000000000, -0.0007581800000000 ] - [ -0.0007001900000000, -0.0021337900000000, -0.0007820400000000 ] - [ 0.0003859000000000, -0.0020226300000000, 0.0013131300000000 ] - [ 0.0006094100000000, -0.0022861800000000, 0.0008532900000000 ] - [ 0.0009806000000000, -0.0020224000000000, 0.0001080000000000 ] - [ 0.0007779700000000, -0.0022849600000000, 0.0006753900000000 ] - [ 0.0007092000000000, -0.0021583300000000, 0.0002174300000000 ] - [ 0.0004689300000000, -0.0023652600000000, 0.0000664400000000 ] - [ 0.0006779400000000, -0.0021584000000000, 0.0014336900000000 ] - [ 0.0009519600000000, -0.0023626400000000, 0.0019453700000000 ] - [ 0.0008059900000000, 0.0001723200000000, 0.0015099000000000 ] - [ 0.0008230000000000, 0.0002127700000000, 0.0015413400000000 ] - [ 0.0007984900000000, -0.0000115700000000, 0.0015675300000000 ] - [ 0.0008198000000000, -0.0000688500000000, 0.0015909300000000 ] - [ 0.0002109900000000, 0.0028518600000000, -0.0030017300000000 ] - [ 0.0008472000000000, 0.0002503400000000, 0.0016182800000000 ] - [ 0.0007313700000000, -0.0004372600000000, 0.0015283400000000 ] - [ 0.0008145400000000, -0.0001275300000000, 0.0015660500000000 ] - [ -0.0011178500000000, -0.0001579100000000, -0.0011403300000000 ] - [ -0.0002195600000000, -0.0003802700000000, -0.0009016200000000 ] - [ -0.0003034500000000, -0.0001124000000000, -0.0020978200000000 ] - [ -0.0017138300000000, -0.0002719100000000, -0.0027209200000000 ] - [ -0.0008391200000000, 0.0000061100000000, -0.0018448800000000 ] - [ -0.0008056200000000, 0.0000509300000000, -0.0016095000000000 ] - [ -0.0007711300000000, 0.0000794200000000, -0.0012237700000000 ] - [ -0.0008343200000000, 0.0000914500000000, -0.0015304000000000 ] - [ -0.0010673100000000, 0.0031012000000000, 0.0032339200000000 ] - [ 0.0010574700000000, 0.0010297300000000, 0.0010867500000000 ] - [ 0.0012753900000000, -0.0000754300000000, 0.0009159100000000 ] - [ 0.0014138800000000, 0.0001978700000000, 0.0009109300000000 ] - [ 0.0013192700000000, 0.0005286700000000, 0.0009751400000000 ] - [ 0.0013761300000000, 0.0005282400000000, 0.0009374400000000 ] - [ 0.0013573300000000, 0.0003453300000000, 0.0009201300000000 ] - [ 0.0013546900000000, 0.0003348400000000, 0.0009261800000000 ] - [ -0.0013527700000000, 0.0001272500000000, -0.0014975600000000 ] - [ -0.0012075800000000, 0.0004236000000000, -0.0010318100000000 ] - [ -0.0012516400000000, 0.0001944100000000, -0.0002164800000000 ] - [ -0.0015466400000000, 0.0005159600000000, -0.0008489000000000 ] - [ -0.0014962600000000, 0.0003895500000000, -0.0007577200000000 ] - [ -0.0013103600000000, 0.0004269700000000, -0.0007075500000000 ] - [ -0.0012005600000000, 0.0004526400000000, -0.0011543600000000 ] - [ -0.0013825900000000, 0.0006127500000000, -0.0012647000000000 ] - [ -0.0083545700000000, 0.0103244900000000, -0.0040063100000000 ] - [ -0.0085501500000000, 0.0115256200000000, -0.0041038000000000 ] - [ -0.0275407000000000, 0.0460822200000000, -0.0111295000000000 ] - [ -0.0086169100000000, 0.0120816500000000, -0.0040030300000000 ] - [ -0.0085571600000000, 0.0116423300000000, -0.0040799000000000 ] - [ -0.0085687000000000, 0.0116390500000000, -0.0040801000000000 ] - [ -0.0086297400000000, 0.0119084700000000, -0.0041078100000000 ] - [ -0.0085703400000000, 0.0118961300000000, -0.0040810700000000 ] - [ 0.0086673700000000, 0.0118223700000000, 0.0034666500000000 ] - [ 0.0085654900000000, 0.0118009500000000, 0.0040366100000000 ] - [ 0.0085183800000000, 0.0114874900000000, 0.0043108300000000 ] - [ 0.0086174900000000, 0.0117040300000000, 0.0041223000000000 ] - [ 0.0083729100000000, 0.0118709000000000, 0.0044582500000000 ] - [ 0.0086563400000000, 0.0118656600000000, 0.0042038400000000 ] - [ 0.0086619900000000, 0.0115298600000000, 0.0038843300000000 ] - [ 0.0084366800000000, 0.0115167300000000, 0.0038499000000000 ] - [ 0.0269271000000000, 0.0152637200000000, 0.0102054200000000 ] - [ 0.0071241900000000, -0.0102958000000000, 0.0026974700000000 ] - [ 0.0067618300000000, -0.0120103300000000, 0.0025563700000000 ] - [ 0.0070785200000000, -0.0105626200000000, 0.0026941600000000 ] - [ 0.0071315100000000, -0.0102938600000000, 0.0026907400000000 ] - [ 0.0071516900000000, -0.0103178700000000, 0.0027109100000000 ] - [ 0.0070916700000000, -0.0104949000000000, 0.0026680500000000 ] - [ 0.0071141800000000, -0.0104816400000000, 0.0026710600000000 ] - [ -0.0070416200000000, -0.0106780300000000, -0.0028677600000000 ] - [ -0.0071604200000000, -0.0104839900000000, -0.0027195700000000 ] - [ -0.0072294700000000, -0.0103040400000000, -0.0019417400000000 ] - [ -0.0070650300000000, -0.0102781000000000, -0.0026672200000000 ] - [ -0.0071576800000000, -0.0106382400000000, -0.0024998500000000 ] - [ -0.0069918100000000, -0.0105919300000000, -0.0025160900000000 ] - [ -0.0069256500000000, -0.0102332400000000, -0.0031437000000000 ] - [ -0.0072278900000000, -0.0100986200000000, -0.0028832200000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004285300000000, 0.0032071500000000, 0.0003290300000000 ] - [ -0.0005236900000000, 0.0003924600000000, -0.0001956900000000 ] - [ -0.0007062200000000, -0.0002519800000000, 0.0000217500000000 ] - [ -0.0007668600000000, 0.0002225700000000, -0.0000148200000000 ] - [ -0.0007319600000000, 0.0006460600000000, -0.0000471400000000 ] - [ -0.0005738600000000, 0.0004793700000000, 0.0002549000000000 ] - [ -0.0007367800000000, 0.0001657100000000, -0.0000449400000000 ] - [ -0.0007398400000000, 0.0001849600000000, -0.0000716100000000 ] - [ 0.0023153200000000, -0.0012631600000000, -0.0014043000000000 ] - [ 0.0002856700000000, 0.0002898700000000, -0.0000693900000000 ] - [ -0.0007133300000000, -0.0011157100000000, 0.0012078400000000 ] - [ 0.0011436300000000, 0.0003244800000000, 0.0001416500000000 ] - [ 0.0007434900000000, 0.0003604100000000, 0.0001703300000000 ] - [ 0.0007076100000000, 0.0003975000000000, 0.0000757500000000 ] - [ 0.0007310400000000, 0.0003431000000000, -0.0001077300000000 ] - [ 0.0007877100000000, 0.0003665800000000, 0.0000037100000000 ] - [ 0.0001451700000000, 0.0028796900000000, 0.0004770900000000 ] - [ -0.0004364300000000, 0.0008033600000000, 0.0006284200000000 ] - [ -0.0003065000000000, -0.0005476100000000, 0.0006126600000000 ] - [ -0.0003708400000000, -0.0003789900000000, 0.0006395300000000 ] - [ -0.0003486500000000, 0.0003616700000000, 0.0006728400000000 ] - [ -0.0003411100000000, 0.0001335100000000, 0.0006498000000000 ] - [ -0.0003523600000000, -0.0001866700000000, 0.0006519200000000 ] - [ -0.0003560200000000, -0.0000605900000000, 0.0006379100000000 ] - [ 0.0004745800000000, -0.0000020600000000, -0.0007614700000000 ] - [ 0.0002361800000000, 0.0000724300000000, -0.0008168200000000 ] - [ 0.0002028600000000, -0.0000226900000000, -0.0005235100000000 ] - [ 0.0005138100000000, 0.0000101200000000, -0.0004595900000000 ] - [ 0.0005056000000000, -0.0014684100000000, 0.0013752100000000 ] - [ 0.0003053300000000, 0.0000651900000000, -0.0006139400000000 ] - [ 0.0001604100000000, -0.0014501000000000, -0.0025484100000000 ] - [ 0.0003952600000000, 0.0000234800000000, -0.0006678300000000 ] - [ -0.0063868700000000, 0.0620557900000000, -0.0036472900000000 ] - [ -0.0008368600000000, -0.0020528400000000, -0.0005322100000000 ] - [ -0.0008592400000000, -0.0041776400000000, -0.0008181000000000 ] - [ -0.0006380700000000, -0.0026293400000000, -0.0007781000000000 ] - [ -0.0007441100000000, -0.0020631700000000, -0.0007833200000000 ] - [ -0.0006643600000000, -0.0021342500000000, -0.0007702100000000 ] - [ -0.0006753400000000, -0.0024695200000000, -0.0007569800000000 ] - [ -0.0006674300000000, -0.0024492000000000, -0.0007328700000000 ] - [ 0.0009836600000000, -0.0025599600000000, 0.0001992300000000 ] - [ 0.0007562400000000, -0.0022962400000000, 0.0006620900000000 ] - [ 0.0003872300000000, -0.0025593400000000, 0.0014063800000000 ] - [ 0.0005869900000000, -0.0022949600000000, 0.0008416200000000 ] - [ 0.0006552300000000, -0.0024234700000000, 0.0013008400000000 ] - [ 0.0009004700000000, -0.0022190200000000, 0.0014428900000000 ] - [ 0.0006897400000000, -0.0024232200000000, 0.0000835700000000 ] - [ 0.0004141200000000, -0.0022168100000000, -0.0004383000000000 ] - [ 0.0008217400000000, -0.0000255000000000, 0.0016111300000000 ] - [ 0.0008040300000000, -0.0000657800000000, 0.0015763400000000 ] - [ 0.0008293300000000, 0.0001596500000000, 0.0015531600000000 ] - [ 0.0008081700000000, 0.0002165200000000, 0.0015287300000000 ] - [ 0.0014501200000000, -0.0027669700000000, 0.0063586100000000 ] - [ 0.0007812800000000, -0.0001031600000000, 0.0015064700000000 ] - [ 0.0008959300000000, 0.0005839600000000, 0.0015910700000000 ] - [ 0.0008124600000000, 0.0002747500000000, 0.0015514500000000 ] - [ -0.0005125700000000, 0.0003032100000000, -0.0019925700000000 ] - [ -0.0014039100000000, 0.0005245500000000, -0.0022139200000000 ] - [ -0.0013252400000000, 0.0002596600000000, -0.0010217900000000 ] - [ 0.0000923500000000, 0.0004237300000000, -0.0003886200000000 ] - [ -0.0007880700000000, 0.0001415900000000, -0.0012714200000000 ] - [ -0.0008225300000000, 0.0000955600000000, -0.0015122000000000 ] - [ -0.0008578400000000, 0.0000675400000000, -0.0018979500000000 ] - [ -0.0007947200000000, 0.0000556700000000, -0.0015921000000000 ] - [ 0.0039874800000000, -0.0022799100000000, -0.0015330200000000 ] - [ 0.0016636000000000, -0.0001613800000000, 0.0007812000000000 ] - [ 0.0014437400000000, 0.0009446100000000, 0.0009548200000000 ] - [ 0.0013089000000000, 0.0006707800000000, 0.0009586700000000 ] - [ 0.0014026400000000, 0.0003404000000000, 0.0008948200000000 ] - [ 0.0013443700000000, 0.0003402100000000, 0.0009334100000000 ] - [ 0.0013653800000000, 0.0005230800000000, 0.0009494900000000 ] - [ 0.0013658900000000, 0.0005340800000000, 0.0009446100000000 ] - [ -0.0013694400000000, 0.0007415200000000, -0.0003718500000000 ] - [ -0.0015149000000000, 0.0004453600000000, -0.0008364800000000 ] - [ -0.0014724100000000, 0.0006743800000000, -0.0016519700000000 ] - [ -0.0011726100000000, 0.0003537300000000, -0.0010218500000000 ] - [ -0.0012319600000000, 0.0004791100000000, -0.0011053800000000 ] - [ -0.0014117500000000, 0.0004425800000000, -0.0011599000000000 ] - [ -0.0015174800000000, 0.0004167000000000, -0.0007169900000000 ] - [ -0.0013371600000000, 0.0002561100000000, -0.0006046700000000 ] - [ -0.0088103900000000, 0.0132022800000000, -0.0041745000000000 ] - [ -0.0086126400000000, 0.0120041700000000, -0.0040770400000000 ] - [ 0.0114312500000000, -0.0239305900000000, 0.0033265300000000 ] - [ -0.0085486700000000, 0.0114501000000000, -0.0041775100000000 ] - [ -0.0086075900000000, 0.0118895200000000, -0.0040992100000000 ] - [ -0.0085942600000000, 0.0118903500000000, -0.0040997900000000 ] - [ -0.0085333600000000, 0.0116225500000000, -0.0040722200000000 ] - [ -0.0085928200000000, 0.0116329400000000, -0.0040997500000000 ] - [ 0.0084952600000000, 0.0117078000000000, 0.0047121300000000 ] - [ 0.0085991200000000, 0.0117310700000000, 0.0041450600000000 ] - [ 0.0086444400000000, 0.0120445900000000, 0.0038683600000000 ] - [ 0.0085441800000000, 0.0118256800000000, 0.0040574400000000 ] - [ 0.0087947400000000, 0.0116660600000000, 0.0037265200000000 ] - [ 0.0085049300000000, 0.0116662000000000, 0.0039768000000000 ] - [ 0.0084988100000000, 0.0119962000000000, 0.0042969800000000 ] - [ 0.0087250900000000, 0.0120109800000000, 0.0043311600000000 ] - [ -0.0118150600000000, -0.0353009400000000, -0.0045203800000000 ] - [ 0.0071108500000000, -0.0104911100000000, 0.0026630500000000 ] - [ 0.0074748600000000, -0.0087780200000000, 0.0028062500000000 ] - [ 0.0071598700000000, -0.0102230100000000, 0.0026683800000000 ] - [ 0.0071062700000000, -0.0104931000000000, 0.0026722900000000 ] - [ 0.0070864100000000, -0.0104680300000000, 0.0026512400000000 ] - [ 0.0071445100000000, -0.0102928500000000, 0.0026941800000000 ] - [ 0.0071242000000000, -0.0103036400000000, 0.0026904400000000 ] - [ -0.0071978100000000, -0.0101071000000000, -0.0024956100000000 ] - [ -0.0070755300000000, -0.0103044100000000, -0.0026413000000000 ] - [ -0.0070082800000000, -0.0104840000000000, -0.0034224600000000 ] - [ -0.0071709600000000, -0.0105105900000000, -0.0026946400000000 ] - [ -0.0070735200000000, -0.0101550200000000, -0.0028568600000000 ] - [ -0.0072462800000000, -0.0101935000000000, -0.0028451100000000 ] - [ -0.0073150300000000, -0.0105501600000000, -0.0022170500000000 ] - [ -0.0070095000000000, -0.0106892800000000, -0.0024771000000000 ]- atom: 33 displacement: [ -0.0031922256854888, 0.0000000000000000, 0.0094767977277615 ] forces: - [ 0.0006465800000000, 0.0002232800000000, 0.0004910500000000 ] - [ -0.0028059600000000, -0.0000242900000000, 0.0012588600000000 ] - [ -0.0006753200000000, 0.0003977300000000, -0.0001458800000000 ] - [ -0.0007718100000000, 0.0004527300000000, -0.0001301600000000 ] - [ -0.0009488100000000, 0.0003921300000000, 0.0001371000000000 ] - [ 0.0002378900000000, 0.0008490900000000, 0.0022879900000000 ] - [ -0.0007918700000000, 0.0003356700000000, 0.0000614100000000 ] - [ -0.0007084600000000, 0.0002586200000000, 0.0000839500000000 ] - [ 0.0014267200000000, 0.0027673600000000, 0.0000190900000000 ] - [ 0.0005759300000000, 0.0005277800000000, -0.0000221800000000 ] - [ 0.0011436600000000, -0.0007732300000000, -0.0002033100000000 ] - [ 0.0006353300000000, 0.0002585200000000, -0.0000672800000000 ] - [ 0.0005745200000000, 0.0002142500000000, 0.0004849600000000 ] - [ 0.0008638500000000, 0.0002752000000000, 0.0003768300000000 ] - [ 0.0006289500000000, 0.0005127000000000, 0.0003944900000000 ] - [ 0.0008251400000000, 0.0004520000000000, 0.0002896000000000 ] - [ -0.0028571500000000, 0.0002417900000000, 0.0001462900000000 ] - [ 0.0008584800000000, 0.0000712200000000, -0.0027611900000000 ] - [ -0.0003947800000000, 0.0000175600000000, 0.0004614800000000 ] - [ -0.0002814100000000, -0.0000162000000000, 0.0004307700000000 ] - [ -0.0002657000000000, 0.0000277200000000, 0.0011001000000000 ] - [ -0.0004405200000000, 0.0000461900000000, 0.0010368500000000 ] - [ -0.0003376600000000, 0.0000591100000000, 0.0008344900000000 ] - [ -0.0003924100000000, 0.0000454500000000, 0.0008362900000000 ] - [ 0.0003000300000000, 0.0001753000000000, -0.0002579300000000 ] - [ 0.0003536400000000, 0.0000401300000000, -0.0004400200000000 ] - [ 0.0003099600000000, -0.0001061400000000, -0.0003214300000000 ] - [ 0.0003544900000000, 0.0000160600000000, -0.0004606200000000 ] - [ -0.0005131300000000, -0.0021067200000000, -0.0011587300000000 ] - [ 0.0004790700000000, 0.0000734100000000, -0.0011047400000000 ] - [ -0.0000356000000000, 0.0010460300000000, -0.0010974800000000 ] - [ 0.0004313000000000, 0.0000089600000000, -0.0009578300000000 ] - [ 0.0259235700000000, -0.0015852300000000, -0.0704891800000000 ] - [ -0.0013534900000000, -0.0025576200000000, -0.0014148600000000 ] - [ -0.0006682700000000, -0.0022871400000000, -0.0011826500000000 ] - [ -0.0008075600000000, -0.0022569300000000, -0.0009942500000000 ] - [ -0.0009900600000000, -0.0022912300000000, 0.0002448000000000 ] - [ -0.0004763000000000, -0.0022721300000000, -0.0002796900000000 ] - [ -0.0007470600000000, -0.0022915100000000, -0.0004370700000000 ] - [ -0.0005785900000000, -0.0023100500000000, -0.0005200200000000 ] - [ 0.0012838300000000, -0.0015806600000000, 0.0009307100000000 ] - [ 0.0003335300000000, -0.0021838000000000, 0.0012691800000000 ] - [ 0.0013654100000000, -0.0029169300000000, 0.0009593900000000 ] - [ 0.0003244000000000, -0.0024049900000000, 0.0012674800000000 ] - [ 0.0001832100000000, -0.0029330400000000, 0.0002788400000000 ] - [ 0.0011550600000000, -0.0033354000000000, 0.0003313600000000 ] - [ 0.0001509900000000, -0.0017717000000000, 0.0002667400000000 ] - [ 0.0010280200000000, -0.0017080100000000, 0.0002908100000000 ] - [ 0.0007776700000000, 0.0001114700000000, 0.0006687100000000 ] - [ 0.0006468100000000, 0.0000865500000000, 0.0011509100000000 ] - [ 0.0007961300000000, 0.0000902500000000, 0.0013132200000000 ] - [ 0.0007450600000000, 0.0000859600000000, 0.0013593400000000 ] - [ 0.0077772900000000, -0.0036754800000000, 0.0408433900000000 ] - [ 0.0010973900000000, 0.0000839700000000, 0.0021570700000000 ] - [ 0.0008462300000000, 0.0000640200000000, 0.0018382200000000 ] - [ 0.0008632600000000, 0.0000618700000000, 0.0017734800000000 ] - [ -0.0007160100000000, 0.0000984500000000, -0.0011137600000000 ] - [ -0.0010735000000000, 0.0004651700000000, -0.0006260300000000 ] - [ -0.0007178700000000, 0.0000326800000000, -0.0011298700000000 ] - [ -0.0010807400000000, -0.0002720700000000, -0.0006503200000000 ] - [ -0.0010031700000000, -0.0000590900000000, -0.0019517900000000 ] - [ -0.0007944900000000, 0.0000338200000000, -0.0019419500000000 ] - [ -0.0010406800000000, 0.0001632100000000, -0.0019677100000000 ] - [ -0.0007973300000000, 0.0000707400000000, -0.0019328300000000 ] - [ -0.0302957700000000, 0.0034263100000000, 0.0262782600000000 ] - [ 0.0015949900000000, 0.0005085200000000, 0.0010737600000000 ] - [ 0.0012816500000000, 0.0004561300000000, 0.0011668600000000 ] - [ 0.0013648400000000, 0.0004416900000000, 0.0010401700000000 ] - [ 0.0018982300000000, 0.0003976100000000, 0.0002369300000000 ] - [ 0.0013169100000000, 0.0003995500000000, 0.0007203300000000 ] - [ 0.0014860100000000, 0.0004237000000000, 0.0007319700000000 ] - [ 0.0013533600000000, 0.0004271100000000, 0.0008124100000000 ] - [ -0.0015029600000000, 0.0003854800000000, -0.0007737500000000 ] - [ -0.0009250400000000, 0.0001082200000000, -0.0013199300000000 ] - [ -0.0015078500000000, 0.0005102300000000, -0.0007774000000000 ] - [ -0.0009991600000000, 0.0007922900000000, -0.0013345900000000 ] - [ -0.0011887700000000, 0.0005587100000000, -0.0009780900000000 ] - [ -0.0015918800000000, 0.0010652600000000, -0.0011183000000000 ] - [ -0.0011722100000000, 0.0003389700000000, -0.0009669100000000 ] - [ -0.0015385400000000, -0.0001500200000000, -0.0009956300000000 ] - [ -0.0086191900000000, 0.0117385000000000, -0.0037916900000000 ] - [ -0.0085604900000000, 0.0116797800000000, -0.0039356800000000 ] - [ -0.0092290000000000, 0.0113985800000000, -0.0012512500000000 ] - [ -0.0081349900000000, 0.0119566000000000, -0.0036755500000000 ] - [ -0.0085588800000000, 0.0117687300000000, -0.0042511700000000 ] - [ -0.0086317200000000, 0.0118055800000000, -0.0042477300000000 ] - [ -0.0085089200000000, 0.0117598600000000, -0.0043920900000000 ] - [ -0.0087106300000000, 0.0117064900000000, -0.0044133900000000 ] - [ 0.0081075000000000, 0.0112016000000000, 0.0036025500000000 ] - [ 0.0087659700000000, 0.0116357000000000, 0.0038768700000000 ] - [ 0.0085053900000000, 0.0120019300000000, 0.0040547600000000 ] - [ 0.0087015400000000, 0.0118853700000000, 0.0040145400000000 ] - [ 0.0092500200000000, 0.0122676500000000, 0.0039726500000000 ] - [ 0.0078075100000000, 0.0123638900000000, 0.0040692900000000 ] - [ 0.0086622200000000, 0.0115770800000000, 0.0041409200000000 ] - [ 0.0084865300000000, 0.0116335400000000, 0.0041683600000000 ] - [ 0.0065545000000000, -0.0099824100000000, 0.0058178500000000 ] - [ 0.0080393200000000, -0.0105000600000000, 0.0032680400000000 ] - [ 0.0071246600000000, -0.0103783800000000, 0.0028308000000000 ] - [ 0.0071322600000000, -0.0103488800000000, 0.0028180200000000 ] - [ 0.0071806800000000, -0.0104039400000000, 0.0023531500000000 ] - [ 0.0069720000000000, -0.0103720900000000, 0.0023160400000000 ] - [ 0.0071346800000000, -0.0103964200000000, 0.0025337800000000 ] - [ 0.0070751400000000, -0.0104206700000000, 0.0025396200000000 ] - [ -0.0072268700000000, -0.0106291700000000, -0.0027868700000000 ] - [ -0.0069876200000000, -0.0105017800000000, -0.0027572500000000 ] - [ -0.0076007600000000, -0.0098128600000000, -0.0031118600000000 ] - [ -0.0069256700000000, -0.0102634300000000, -0.0028739500000000 ] - [ -0.0069643200000000, -0.0101878200000000, -0.0026679000000000 ] - [ -0.0072604600000000, -0.0101619800000000, -0.0026128900000000 ] - [ -0.0065394500000000, -0.0109008400000000, -0.0027433000000000 ] - [ -0.0074924400000000, -0.0107243900000000, -0.0025752600000000 ]- atom: 33 displacement: [ 0.0031922256854888, 0.0000000000000000, -0.0094767977277615 ] forces: - [ -0.0021155100000000, 0.0005293100000000, -0.0005772000000000 ] - [ 0.0013280900000000, 0.0007789100000000, -0.0013465000000000 ] - [ -0.0008053600000000, 0.0003551700000000, 0.0000570000000000 ] - [ -0.0007090000000000, 0.0003001000000000, 0.0000418200000000 ] - [ -0.0005313900000000, 0.0003607800000000, -0.0002256900000000 ] - [ -0.0017154300000000, -0.0000946800000000, -0.0023752900000000 ] - [ -0.0006888400000000, 0.0004175100000000, -0.0001495200000000 ] - [ -0.0007722500000000, 0.0004945100000000, -0.0001719200000000 ] - [ 0.0000547500000000, -0.0020087400000000, 0.0000630400000000 ] - [ 0.0009045100000000, 0.0002249200000000, 0.0001062100000000 ] - [ 0.0003381400000000, 0.0015234800000000, 0.0002851200000000 ] - [ 0.0008457800000000, 0.0004948600000000, 0.0001511200000000 ] - [ 0.0009061600000000, 0.0005387500000000, -0.0004016300000000 ] - [ 0.0006175500000000, 0.0004780000000000, -0.0002932300000000 ] - [ 0.0008517300000000, 0.0002397700000000, -0.0003104400000000 ] - [ 0.0006562600000000, 0.0003009600000000, -0.0002053300000000 ] - [ 0.0021725000000000, -0.0001751100000000, 0.0011511600000000 ] - [ -0.0015628100000000, -0.0000047900000000, 0.0040564900000000 ] - [ -0.0003123800000000, 0.0000506200000000, 0.0008329800000000 ] - [ -0.0004250000000000, 0.0000846600000000, 0.0008632800000000 ] - [ -0.0004409600000000, 0.0000406300000000, 0.0001947600000000 ] - [ -0.0002661300000000, 0.0000220300000000, 0.0002567300000000 ] - [ -0.0003690700000000, 0.0000091600000000, 0.0004596600000000 ] - [ -0.0003145400000000, 0.0000224700000000, 0.0004575500000000 ] - [ 0.0004063500000000, -0.0001068800000000, -0.0010405000000000 ] - [ 0.0003540800000000, 0.0000282300000000, -0.0008586100000000 ] - [ 0.0003965600000000, 0.0001741100000000, -0.0009763400000000 ] - [ 0.0003531500000000, 0.0000524400000000, -0.0008377200000000 ] - [ 0.0012205000000000, 0.0021809200000000, -0.0001377400000000 ] - [ 0.0002278600000000, -0.0000050700000000, -0.0001932000000000 ] - [ 0.0007424600000000, -0.0009808800000000, -0.0001987000000000 ] - [ 0.0002760000000000, 0.0000594600000000, -0.0003402800000000 ] - [ -0.0250285600000000, -0.0033246200000000, 0.0702127200000000 ] - [ -0.0000161700000000, -0.0020265000000000, -0.0001004300000000 ] - [ -0.0006959100000000, -0.0022970000000000, -0.0003348000000000 ] - [ -0.0005607600000000, -0.0023259200000000, -0.0005201000000000 ] - [ -0.0003787600000000, -0.0022912900000000, -0.0017587300000000 ] - [ -0.0008906400000000, -0.0023106200000000, -0.0012345300000000 ] - [ -0.0006195100000000, -0.0022908200000000, -0.0010778300000000 ] - [ -0.0007895300000000, -0.0022729600000000, -0.0009955000000000 ] - [ 0.0000860200000000, -0.0029989700000000, 0.0005782100000000 ] - [ 0.0010341800000000, -0.0023984300000000, 0.0002414700000000 ] - [ 0.0000048900000000, -0.0016678700000000, 0.0005524000000000 ] - [ 0.0010419100000000, -0.0021739900000000, 0.0002451100000000 ] - [ 0.0011837500000000, -0.0016459100000000, 0.0012361000000000 ] - [ 0.0002135500000000, -0.0012461900000000, 0.0011808400000000 ] - [ 0.0012193400000000, -0.0028120500000000, 0.0012483900000000 ] - [ 0.0003371700000000, -0.0028733300000000, 0.0012239100000000 ] - [ 0.0008514300000000, 0.0000342100000000, 0.0024477500000000 ] - [ 0.0009810500000000, 0.0000590800000000, 0.0019643600000000 ] - [ 0.0008330000000000, 0.0000564900000000, 0.0018042900000000 ] - [ 0.0008837500000000, 0.0000602300000000, 0.0017581200000000 ] - [ -0.0067153200000000, 0.0040334800000000, -0.0394935600000000 ] - [ 0.0005317000000000, 0.0000620500000000, 0.0009609200000000 ] - [ 0.0007825700000000, 0.0000810600000000, 0.0012789300000000 ] - [ 0.0007652300000000, 0.0000837300000000, 0.0013432700000000 ] - [ -0.0009135900000000, 0.0000458700000000, -0.0020178100000000 ] - [ -0.0005553000000000, -0.0003207500000000, -0.0025005000000000 ] - [ -0.0009108600000000, 0.0001128800000000, -0.0019937800000000 ] - [ -0.0005489900000000, 0.0004181100000000, -0.0024751300000000 ] - [ -0.0006243700000000, 0.0002047900000000, -0.0011676400000000 ] - [ -0.0008334200000000, 0.0001118100000000, -0.0011786000000000 ] - [ -0.0005889300000000, -0.0000172900000000, -0.0011579000000000 ] - [ -0.0008320200000000, 0.0000749100000000, -0.0011919500000000 ] - [ 0.0315318000000000, -0.0024114500000000, -0.0235403200000000 ] - [ 0.0011297600000000, 0.0003583500000000, 0.0007946000000000 ] - [ 0.0014386400000000, 0.0004114200000000, 0.0007038100000000 ] - [ 0.0013584900000000, 0.0004251100000000, 0.0008290400000000 ] - [ 0.0008251500000000, 0.0004700800000000, 0.0016328100000000 ] - [ 0.0014035500000000, 0.0004679100000000, 0.0011501400000000 ] - [ 0.0012370400000000, 0.0004434100000000, 0.0011374900000000 ] - [ 0.0013686900000000, 0.0004399500000000, 0.0010568500000000 ] - [ -0.0012190700000000, 0.0004818600000000, -0.0010997000000000 ] - [ -0.0017952100000000, 0.0007592500000000, -0.0005547100000000 ] - [ -0.0012169400000000, 0.0003568800000000, -0.0010932900000000 ] - [ -0.0017209400000000, 0.0000758600000000, -0.0005396900000000 ] - [ -0.0015372400000000, 0.0003080500000000, -0.0008913300000000 ] - [ -0.0011314300000000, -0.0001975500000000, -0.0007531100000000 ] - [ -0.0015475300000000, 0.0005293200000000, -0.0009079800000000 ] - [ -0.0011824800000000, 0.0010177300000000, -0.0008778800000000 ] - [ -0.0085440500000000, 0.0117913500000000, -0.0043886100000000 ] - [ -0.0086024400000000, 0.0118502100000000, -0.0042435100000000 ] - [ -0.0080662900000000, 0.0123835600000000, -0.0069773700000000 ] - [ -0.0090271000000000, 0.0115737500000000, -0.0045036500000000 ] - [ -0.0086042900000000, 0.0117617200000000, -0.0039267900000000 ] - [ -0.0085313000000000, 0.0117234700000000, -0.0039313900000000 ] - [ -0.0086526900000000, 0.0117692100000000, -0.0037865200000000 ] - [ -0.0084521800000000, 0.0118220600000000, -0.0037667200000000 ] - [ 0.0090537100000000, 0.0123239900000000, 0.0045691900000000 ] - [ 0.0083968100000000, 0.0118936600000000, 0.0042976300000000 ] - [ 0.0086585700000000, 0.0115308900000000, 0.0041204000000000 ] - [ 0.0084612300000000, 0.0116447500000000, 0.0041592300000000 ] - [ 0.0079136100000000, 0.0112638700000000, 0.0042064300000000 ] - [ 0.0093576500000000, 0.0111668700000000, 0.0041077400000000 ] - [ 0.0084998400000000, 0.0119503100000000, 0.0040343300000000 ] - [ 0.0086766100000000, 0.0118961200000000, 0.0040057800000000 ] - [ 0.0075356400000000, -0.0110054800000000, -0.0005151400000000 ] - [ 0.0062037100000000, -0.0102868300000000, 0.0020947000000000 ] - [ 0.0071147300000000, -0.0104093300000000, 0.0025324100000000 ] - [ 0.0071071000000000, -0.0104375600000000, 0.0025458800000000 ] - [ 0.0070595800000000, -0.0103823300000000, 0.0030114400000000 ] - [ 0.0072671500000000, -0.0104144100000000, 0.0030468500000000 ] - [ 0.0071038300000000, -0.0103913000000000, 0.0028294700000000 ] - [ 0.0071639900000000, -0.0103656600000000, 0.0028229600000000 ] - [ -0.0070117100000000, -0.0101583900000000, -0.0025804400000000 ] - [ -0.0072510400000000, -0.0102855000000000, -0.0026108000000000 ] - [ -0.0066386800000000, -0.0109722000000000, -0.0022585700000000 ] - [ -0.0073110700000000, -0.0105256700000000, -0.0024936100000000 ] - [ -0.0072690500000000, -0.0106048600000000, -0.0026959500000000 ] - [ -0.0069770500000000, -0.0106271200000000, -0.0027543000000000 ] - [ -0.0077031200000000, -0.0098817700000000, -0.0026218400000000 ] - [ -0.0067446500000000, -0.0100633600000000, -0.0027910000000000 ]- atom: 49 displacement: [ 0.0099999848308734, 0.0000000000000000, -0.0000174178730434 ] forces: - [ -0.0009777100000000, 0.0004149100000000, 0.0000585000000000 ] - [ -0.0001794800000000, 0.0005533000000000, 0.0005938300000000 ] - [ -0.0008156500000000, 0.0003547600000000, -0.0000090100000000 ] - [ -0.0006640500000000, 0.0003900000000000, -0.0000848500000000 ] - [ -0.0008964700000000, 0.0004817300000000, -0.0005462800000000 ] - [ -0.0008720800000000, 0.0003516900000000, 0.0001198900000000 ] - [ -0.0007661300000000, 0.0003442300000000, -0.0001072100000000 ] - [ -0.0007306700000000, 0.0003789500000000, -0.0000163400000000 ] - [ 0.0008958800000000, 0.0003320300000000, 0.0001681400000000 ] - [ 0.0005869400000000, 0.0004983300000000, -0.0001611300000000 ] - [ 0.0008834000000000, 0.0004175800000000, 0.0001103900000000 ] - [ 0.0006208200000000, 0.0002900300000000, -0.0000969800000000 ] - [ 0.0012392500000000, 0.0003471000000000, 0.0000438300000000 ] - [ 0.0005263800000000, 0.0003702300000000, 0.0000271300000000 ] - [ 0.0011195000000000, 0.0004712700000000, 0.0000685800000000 ] - [ 0.0005836200000000, 0.0003673600000000, 0.0000397500000000 ] - [ -0.0003953000000000, 0.0000380700000000, 0.0005754000000000 ] - [ -0.0003131200000000, 0.0000328900000000, 0.0005977700000000 ] - [ -0.0003734900000000, 0.0000259800000000, 0.0006085500000000 ] - [ -0.0003311500000000, 0.0000334500000000, 0.0006252100000000 ] - [ -0.0017319500000000, 0.0002682500000000, 0.0005324400000000 ] - [ 0.0034973600000000, 0.0005428200000000, -0.0004863400000000 ] - [ -0.0004129400000000, -0.0000068800000000, 0.0006583200000000 ] - [ -0.0003667400000000, 0.0000737300000000, 0.0007252800000000 ] - [ 0.0013043700000000, 0.0003902000000000, -0.0002639800000000 ] - [ 0.0000276500000000, 0.0001702900000000, -0.0005744700000000 ] - [ 0.0007365500000000, 0.0004021600000000, -0.0004342400000000 ] - [ 0.0000966900000000, -0.0000729300000000, -0.0006086700000000 ] - [ 0.0004121700000000, 0.0000328300000000, -0.0006470200000000 ] - [ 0.0002924800000000, 0.0000627000000000, -0.0007502300000000 ] - [ 0.0004026500000000, 0.0000390300000000, -0.0006496900000000 ] - [ 0.0003021400000000, 0.0000197700000000, -0.0007359300000000 ] - [ -0.0005379300000000, -0.0022978100000000, -0.0007428000000000 ] - [ -0.0007886800000000, -0.0022819900000000, -0.0009654800000000 ] - [ -0.0006273000000000, -0.0023069200000000, -0.0007581900000000 ] - [ -0.0007550100000000, -0.0022847200000000, -0.0008503100000000 ] - [ 0.0034906400000000, -0.0029011900000000, 0.0082183900000000 ] - [ -0.0012863700000000, -0.0022589100000000, -0.0006617300000000 ] - [ -0.0002860800000000, -0.0023732500000000, -0.0005891900000000 ] - [ -0.0008606300000000, -0.0022904300000000, -0.0007639600000000 ] - [ 0.0003159200000000, -0.0028043100000000, 0.0007323500000000 ] - [ 0.0009183100000000, -0.0013905000000000, 0.0005532100000000 ] - [ 0.0003492800000000, -0.0019856300000000, 0.0007467100000000 ] - [ 0.0007775400000000, -0.0028784100000000, 0.0005138700000000 ] - [ 0.0007642300000000, -0.0023324800000000, 0.0005502300000000 ] - [ 0.0006481400000000, -0.0022712700000000, 0.0007679300000000 ] - [ 0.0007482300000000, -0.0022650300000000, 0.0005807100000000 ] - [ 0.0006405200000000, -0.0022992000000000, 0.0007675700000000 ] - [ -0.0129737200000000, -0.0010684300000000, -0.0107893300000000 ] - [ 0.0011635500000000, 0.0000879500000000, 0.0015786800000000 ] - [ 0.0006321200000000, 0.0000955500000000, 0.0014164600000000 ] - [ 0.0009101000000000, 0.0000866000000000, 0.0015694100000000 ] - [ 0.0007622200000000, 0.0000701300000000, 0.0015234800000000 ] - [ 0.0008855300000000, 0.0000657400000000, 0.0017462100000000 ] - [ 0.0007905100000000, 0.0000750400000000, 0.0015542600000000 ] - [ 0.0008530800000000, 0.0000750000000000, 0.0016487900000000 ] - [ -0.0007848600000000, 0.0000741800000000, -0.0014466900000000 ] - [ -0.0008289300000000, 0.0000681100000000, -0.0015600800000000 ] - [ -0.0007837000000000, 0.0000807700000000, -0.0014542700000000 ] - [ -0.0008294200000000, 0.0000818300000000, -0.0015543500000000 ] - [ -0.0006261700000000, 0.0001642800000000, -0.0015468600000000 ] - [ -0.0008796600000000, -0.0005643300000000, -0.0017778400000000 ] - [ -0.0006274900000000, -0.0000329100000000, -0.0015640200000000 ] - [ -0.0008805200000000, 0.0008255700000000, -0.0017712800000000 ] - [ 0.0011739400000000, 0.0004210100000000, 0.0009916700000000 ] - [ 0.0014452800000000, 0.0004517200000000, 0.0010251600000000 ] - [ 0.0013013400000000, 0.0004364700000000, 0.0009459300000000 ] - [ 0.0014080100000000, 0.0004449500000000, 0.0009677200000000 ] - [ 0.0016082200000000, 0.0002870900000000, -0.0012520400000000 ] - [ 0.0018107100000000, 0.0004263800000000, 0.0008480700000000 ] - [ 0.0012071500000000, 0.0004396400000000, 0.0009141000000000 ] - [ 0.0014782600000000, 0.0004417000000000, 0.0009065800000000 ] - [ -0.0010053500000000, 0.0005151500000000, -0.0010722100000000 ] - [ -0.0016928700000000, 0.0002597300000000, -0.0008263300000000 ] - [ -0.0010578400000000, 0.0003940500000000, -0.0010386400000000 ] - [ -0.0016342200000000, 0.0006500400000000, -0.0008073500000000 ] - [ -0.0013464800000000, 0.0005191800000000, -0.0007350200000000 ] - [ -0.0013651300000000, 0.0004074800000000, -0.0009639300000000 ] - [ -0.0013235800000000, 0.0003539400000000, -0.0007690200000000 ] - [ -0.0013645100000000, 0.0004683400000000, -0.0009730800000000 ] - [ -0.0085951600000000, 0.0117834700000000, -0.0041065700000000 ] - [ -0.0085662300000000, 0.0117395100000000, -0.0040352100000000 ] - [ -0.0086069300000000, 0.0117829700000000, -0.0041298900000000 ] - [ -0.0085315000000000, 0.0117857900000000, -0.0039409100000000 ] - [ -0.0087265200000000, 0.0119282800000000, -0.0040837100000000 ] - [ -0.0084897700000000, 0.0117303200000000, -0.0041129800000000 ] - [ -0.0079589000000000, 0.0095225200000000, -0.0015726800000000 ] - [ -0.0081952200000000, 0.0118320900000000, -0.0042574500000000 ] - [ 0.0093782500000000, 0.0123726800000000, 0.0036804300000000 ] - [ 0.0093813600000000, 0.0108820800000000, 0.0046792200000000 ] - [ 0.0085918500000000, 0.0116528300000000, 0.0040587500000000 ] - [ 0.0086231900000000, 0.0119371000000000, 0.0041340700000000 ] - [ 0.0084977600000000, 0.0117776400000000, 0.0042327700000000 ] - [ 0.0086159100000000, 0.0117467600000000, 0.0040866900000000 ] - [ 0.0085575000000000, 0.0117494900000000, 0.0041333600000000 ] - [ 0.0086032300000000, 0.0117731400000000, 0.0040941300000000 ] - [ 0.0070900400000000, -0.0104231000000000, 0.0026227000000000 ] - [ 0.0071656300000000, -0.0104116600000000, 0.0028503700000000 ] - [ 0.0071097200000000, -0.0103973000000000, 0.0026713900000000 ] - [ 0.0071364400000000, -0.0103674800000000, 0.0027341800000000 ] - [ 0.0088308500000000, -0.0081930700000000, 0.0065349700000000 ] - [ 0.0074961600000000, -0.0104498600000000, 0.0025235300000000 ] - [ 0.0070140000000000, -0.0105140900000000, 0.0026375700000000 ] - [ 0.0071958800000000, -0.0103471500000000, 0.0026583600000000 ] - [ -0.0071001000000000, -0.0102365100000000, -0.0027619400000000 ] - [ -0.0070609000000000, -0.0106006300000000, -0.0026394100000000 ] - [ -0.0066898800000000, -0.0108565000000000, -0.0029224700000000 ] - [ -0.0068964400000000, -0.0099337300000000, -0.0024321700000000 ] - [ -0.0071531900000000, -0.0103738600000000, -0.0026325300000000 ] - [ -0.0070829700000000, -0.0103990500000000, -0.0026701700000000 ] - [ -0.0071946600000000, -0.0104070300000000, -0.0025632300000000 ] - [ -0.0070767200000000, -0.0103813800000000, -0.0026853100000000 ]- atom: 49 displacement: [ -0.0099999848308734, 0.0000000000000000, 0.0000174178730434 ] forces: - [ -0.0005045600000000, 0.0003394800000000, -0.0001431000000000 ] - [ -0.0012977700000000, 0.0001995100000000, -0.0006919800000000 ] - [ -0.0006664100000000, 0.0003995000000000, -0.0000764100000000 ] - [ -0.0008182800000000, 0.0003643400000000, -0.0000002200000000 ] - [ -0.0005838400000000, 0.0002727200000000, 0.0004626000000000 ] - [ -0.0006136500000000, 0.0004017800000000, -0.0002044100000000 ] - [ -0.0007156700000000, 0.0004101600000000, 0.0000222500000000 ] - [ -0.0007517700000000, 0.0003755200000000, -0.0000694300000000 ] - [ 0.0005855200000000, 0.0004222500000000, -0.0000827600000000 ] - [ 0.0008946700000000, 0.0002552600000000, 0.0002476000000000 ] - [ 0.0005980200000000, 0.0003368700000000, -0.0000246700000000 ] - [ 0.0008609800000000, 0.0004648800000000, 0.0001831900000000 ] - [ 0.0002421300000000, 0.0004102800000000, 0.0000423600000000 ] - [ 0.0009554600000000, 0.0003840600000000, 0.0000573400000000 ] - [ 0.0003608800000000, 0.0002810700000000, 0.0000172200000000 ] - [ 0.0008982500000000, 0.0003870800000000, 0.0000452800000000 ] - [ -0.0003116800000000, 0.0000310300000000, 0.0007215500000000 ] - [ -0.0003942600000000, 0.0000359900000000, 0.0006984800000000 ] - [ -0.0003339300000000, 0.0000430400000000, 0.0006878800000000 ] - [ -0.0003758400000000, 0.0000356900000000, 0.0006713200000000 ] - [ 0.0010240900000000, -0.0001982500000000, 0.0007603300000000 ] - [ -0.0044258200000000, -0.0005136300000000, 0.0018599200000000 ] - [ -0.0002938700000000, 0.0000759200000000, 0.0006370800000000 ] - [ -0.0003410500000000, -0.0000047300000000, 0.0005701800000000 ] - [ -0.0005955600000000, -0.0003042400000000, -0.0010336400000000 ] - [ 0.0006794100000000, -0.0001020200000000, -0.0007224000000000 ] - [ -0.0000292100000000, -0.0003354600000000, -0.0008633800000000 ] - [ 0.0006102800000000, 0.0001430000000000, -0.0006876300000000 ] - [ 0.0002943800000000, 0.0000361900000000, -0.0006483100000000 ] - [ 0.0004139900000000, 0.0000062500000000, -0.0005454000000000 ] - [ 0.0003036000000000, 0.0000298900000000, -0.0006460000000000 ] - [ 0.0004047100000000, 0.0000495700000000, -0.0005597100000000 ] - [ -0.0008302300000000, -0.0022825100000000, -0.0007695700000000 ] - [ -0.0005799800000000, -0.0023006300000000, -0.0005469500000000 ] - [ -0.0007360900000000, -0.0022758600000000, -0.0007587600000000 ] - [ -0.0006127500000000, -0.0022965900000000, -0.0006598600000000 ] - [ -0.0049472600000000, -0.0016792000000000, -0.0097581100000000 ] - [ -0.0000774400000000, -0.0023244600000000, -0.0008523600000000 ] - [ -0.0010786100000000, -0.0022089900000000, -0.0009257400000000 ] - [ -0.0005053400000000, -0.0022926200000000, -0.0007518200000000 ] - [ 0.0010516000000000, -0.0017797100000000, 0.0007760100000000 ] - [ 0.0004451100000000, -0.0031930100000000, 0.0009573400000000 ] - [ 0.0010189000000000, -0.0025939300000000, 0.0007639000000000 ] - [ 0.0005855300000000, -0.0016963600000000, 0.0009997200000000 ] - [ 0.0005986100000000, -0.0022466300000000, 0.0009673500000000 ] - [ 0.0007152000000000, -0.0023115100000000, 0.0007501500000000 ] - [ 0.0006203600000000, -0.0023160200000000, 0.0009356700000000 ] - [ 0.0007223400000000, -0.0022806400000000, 0.0007495600000000 ] - [ 0.0149202800000000, 0.0012106400000000, 0.0138948800000000 ] - [ 0.0004614100000000, 0.0000594600000000, 0.0015367100000000 ] - [ 0.0009950400000000, 0.0000528200000000, 0.0017030700000000 ] - [ 0.0007170400000000, 0.0000609800000000, 0.0015512400000000 ] - [ 0.0008653100000000, 0.0000781800000000, 0.0015963500000000 ] - [ 0.0007414300000000, 0.0000819700000000, 0.0013752600000000 ] - [ 0.0008374600000000, 0.0000713400000000, 0.0015670700000000 ] - [ 0.0007719700000000, 0.0000725100000000, 0.0014672000000000 ] - [ -0.0008452100000000, 0.0000711500000000, -0.0016877700000000 ] - [ -0.0007984500000000, 0.0000791500000000, -0.0015649800000000 ] - [ -0.0008443700000000, 0.0000661100000000, -0.0016677200000000 ] - [ -0.0007987000000000, 0.0000653700000000, -0.0015658200000000 ] - [ -0.0009996800000000, -0.0000159800000000, -0.0015672500000000 ] - [ -0.0007452800000000, 0.0007131600000000, -0.0013375800000000 ] - [ -0.0010010300000000, 0.0001796800000000, -0.0015575400000000 ] - [ -0.0007464200000000, -0.0006804300000000, -0.0013493700000000 ] - [ 0.0015509800000000, 0.0004479200000000, 0.0008747000000000 ] - [ 0.0012800100000000, 0.0004167000000000, 0.0008399400000000 ] - [ 0.0014198500000000, 0.0004325700000000, 0.0009224400000000 ] - [ 0.0013156300000000, 0.0004238400000000, 0.0008993800000000 ] - [ 0.0011332600000000, 0.0005821900000000, 0.0031011900000000 ] - [ 0.0009060800000000, 0.0004430000000000, 0.0010234400000000 ] - [ 0.0015169900000000, 0.0004287600000000, 0.0009534500000000 ] - [ 0.0012438000000000, 0.0004271700000000, 0.0009610000000000 ] - [ -0.0017161000000000, 0.0003547300000000, -0.0007973400000000 ] - [ -0.0010271700000000, 0.0006101000000000, -0.0010423400000000 ] - [ -0.0016668900000000, 0.0004741400000000, -0.0008278600000000 ] - [ -0.0010858100000000, 0.0002194100000000, -0.0010612000000000 ] - [ -0.0013840200000000, 0.0003491000000000, -0.0011262400000000 ] - [ -0.0013592200000000, 0.0004608900000000, -0.0009016300000000 ] - [ -0.0013964800000000, 0.0005164900000000, -0.0011009100000000 ] - [ -0.0013549600000000, 0.0004015800000000, -0.0008972600000000 ] - [ -0.0085683700000000, 0.0117473700000000, -0.0040754500000000 ] - [ -0.0085971000000000, 0.0117891900000000, -0.0041472800000000 ] - [ -0.0085563100000000, 0.0117454500000000, -0.0040498700000000 ] - [ -0.0086337400000000, 0.0117455800000000, -0.0042419900000000 ] - [ -0.0084386200000000, 0.0116020500000000, -0.0040961800000000 ] - [ -0.0086745400000000, 0.0117996500000000, -0.0040689300000000 ] - [ -0.0092137700000000, 0.0140032200000000, -0.0066060800000000 ] - [ -0.0089697400000000, 0.0116954500000000, -0.0039233200000000 ] - [ 0.0077966300000000, 0.0111642500000000, 0.0044944300000000 ] - [ 0.0077693400000000, 0.0126547100000000, 0.0034940000000000 ] - [ 0.0085713800000000, 0.0118787400000000, 0.0041221900000000 ] - [ 0.0085386800000000, 0.0115915900000000, 0.0040456500000000 ] - [ 0.0086703300000000, 0.0117585800000000, 0.0039520400000000 ] - [ 0.0085484100000000, 0.0117845300000000, 0.0040958300000000 ] - [ 0.0086037400000000, 0.0117770100000000, 0.0040486000000000 ] - [ 0.0085585500000000, 0.0117544500000000, 0.0040859800000000 ] - [ 0.0071462400000000, -0.0103631800000000, 0.0027378300000000 ] - [ 0.0070707700000000, -0.0103751100000000, 0.0025083100000000 ] - [ 0.0071275700000000, -0.0103892500000000, 0.0026898700000000 ] - [ 0.0070997600000000, -0.0104189600000000, 0.0026262700000000 ] - [ 0.0054022400000000, -0.0125809400000000, -0.0011547800000000 ] - [ 0.0067408700000000, -0.0103349900000000, 0.0028387600000000 ] - [ 0.0072210400000000, -0.0102735400000000, 0.0027237200000000 ] - [ 0.0070406000000000, -0.0104392700000000, 0.0027010800000000 ] - [ -0.0071390800000000, -0.0105480800000000, -0.0025995000000000 ] - [ -0.0071754700000000, -0.0101863700000000, -0.0027212900000000 ] - [ -0.0075405300000000, -0.0099378600000000, -0.0024411500000000 ] - [ -0.0073385200000000, -0.0108583400000000, -0.0029304400000000 ] - [ -0.0070750700000000, -0.0104219400000000, -0.0027225500000000 ] - [ -0.0071525300000000, -0.0103888300000000, -0.0026900700000000 ] - [ -0.0070438400000000, -0.0103774100000000, -0.0027972900000000 ] - [ -0.0071588200000000, -0.0104067900000000, -0.0026745000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007515400000000, 0.0005765600000000, -0.0000402200000000 ] - [ -0.0004359400000000, 0.0007459700000000, 0.0004174400000000 ] - [ -0.0007585100000000, 0.0002446400000000, -0.0000239400000000 ] - [ -0.0007143800000000, 0.0000868600000000, -0.0000194600000000 ] - [ -0.0006747300000000, 0.0008220000000000, 0.0000416800000000 ] - [ -0.0007828900000000, 0.0004217200000000, -0.0000072700000000 ] - [ -0.0007447200000000, 0.0002418700000000, -0.0000625100000000 ] - [ -0.0007383800000000, 0.0003126600000000, -0.0000525300000000 ] - [ 0.0006469300000000, 0.0003738800000000, 0.0002522800000000 ] - [ 0.0007685400000000, 0.0003867500000000, 0.0001650000000000 ] - [ 0.0008273400000000, 0.0003139600000000, -0.0000962600000000 ] - [ 0.0007126400000000, 0.0003337400000000, -0.0000562900000000 ] - [ 0.0008649300000000, 0.0003569900000000, -0.0003274300000000 ] - [ 0.0006757100000000, 0.0003963700000000, -0.0000042900000000 ] - [ 0.0006009500000000, 0.0001425800000000, 0.0003419400000000 ] - [ 0.0007904300000000, 0.0003424900000000, 0.0000749100000000 ] - [ -0.0003521300000000, 0.0001050100000000, 0.0006693200000000 ] - [ -0.0003486200000000, 0.0000863400000000, 0.0006580900000000 ] - [ -0.0003573400000000, -0.0000209400000000, 0.0006567200000000 ] - [ -0.0003537400000000, -0.0000163000000000, 0.0006584700000000 ] - [ -0.0001941300000000, 0.0006293800000000, 0.0006074700000000 ] - [ 0.0001204800000000, 0.0007624400000000, 0.0003935300000000 ] - [ -0.0003762800000000, -0.0001661000000000, 0.0006240500000000 ] - [ -0.0003099900000000, -0.0003635200000000, 0.0006485600000000 ] - [ 0.0008179000000000, 0.0016392800000000, -0.0003642800000000 ] - [ 0.0004527400000000, 0.0000666700000000, -0.0007014600000000 ] - [ 0.0007514900000000, -0.0009781500000000, -0.0007417200000000 ] - [ 0.0002466000000000, -0.0000215100000000, -0.0006268200000000 ] - [ 0.0003633100000000, 0.0000435400000000, -0.0006462700000000 ] - [ 0.0003410300000000, 0.0000509800000000, -0.0006544200000000 ] - [ 0.0003367500000000, 0.0000124600000000, -0.0006174500000000 ] - [ 0.0003746400000000, 0.0000203400000000, -0.0006203500000000 ] - [ -0.0006987300000000, -0.0021899700000000, -0.0007208000000000 ] - [ -0.0006806800000000, -0.0021505600000000, -0.0007422300000000 ] - [ -0.0006805300000000, -0.0023753800000000, -0.0007419500000000 ] - [ -0.0006857500000000, -0.0024320600000000, -0.0007422400000000 ] - [ -0.0011115300000000, 0.0005558400000000, -0.0050360900000000 ] - [ -0.0007432400000000, -0.0021124800000000, -0.0007658300000000 ] - [ -0.0006931600000000, -0.0028011300000000, -0.0007702600000000 ] - [ -0.0006903100000000, -0.0024910500000000, -0.0007727500000000 ] - [ 0.0004865600000000, -0.0024756800000000, 0.0007312700000000 ] - [ 0.0014321100000000, -0.0026366500000000, 0.0013762300000000 ] - [ 0.0007906500000000, -0.0025197800000000, 0.0007643200000000 ] - [ 0.0001339100000000, -0.0027404200000000, 0.0001615300000000 ] - [ 0.0007541400000000, -0.0022817300000000, 0.0006887200000000 ] - [ 0.0007223800000000, -0.0022711500000000, 0.0007723300000000 ] - [ 0.0006222400000000, -0.0023569500000000, 0.0008768100000000 ] - [ 0.0006283900000000, -0.0023101100000000, 0.0007805500000000 ] - [ -0.0003326400000000, -0.0083026400000000, 0.0063439900000000 ] - [ 0.0008272700000000, -0.0000293100000000, 0.0016029900000000 ] - [ 0.0008348600000000, 0.0003642900000000, 0.0015597900000000 ] - [ 0.0008267500000000, 0.0001656000000000, 0.0015654700000000 ] - [ 0.0008096600000000, 0.0000407400000000, 0.0015291800000000 ] - [ 0.0008056300000000, 0.0000279100000000, 0.0015482700000000 ] - [ 0.0008157100000000, 0.0001064100000000, 0.0015455500000000 ] - [ 0.0008136400000000, 0.0001228000000000, 0.0015449900000000 ] - [ -0.0008226600000000, 0.0000742700000000, -0.0015555700000000 ] - [ -0.0008215100000000, 0.0000733100000000, -0.0015930600000000 ] - [ -0.0008158900000000, 0.0000753400000000, -0.0016137800000000 ] - [ -0.0008084300000000, 0.0000732400000000, -0.0015558000000000 ] - [ -0.0007062400000000, 0.0001181100000000, -0.0015107000000000 ] - [ -0.0015722100000000, 0.0010993900000000, -0.0014421600000000 ] - [ -0.0009040700000000, 0.0001180500000000, -0.0015409000000000 ] - [ -0.0001804000000000, 0.0010850900000000, -0.0016300200000000 ] - [ 0.0013710500000000, 0.0003415500000000, 0.0008980000000000 ] - [ 0.0013620200000000, 0.0003620300000000, 0.0009148800000000 ] - [ 0.0013675500000000, 0.0005099800000000, 0.0009280100000000 ] - [ 0.0013697800000000, 0.0004982200000000, 0.0009319400000000 ] - [ 0.0013619100000000, -0.0005968600000000, 0.0006087700000000 ] - [ 0.0013949500000000, 0.0003148500000000, 0.0009122900000000 ] - [ 0.0013623900000000, 0.0006314400000000, 0.0009611500000000 ] - [ 0.0013625300000000, 0.0005147300000000, 0.0009474800000000 ] - [ -0.0012602000000000, 0.0004899900000000, -0.0010056300000000 ] - [ -0.0015287900000000, 0.0007673700000000, -0.0013543400000000 ] - [ -0.0014392900000000, 0.0004711200000000, -0.0008724800000000 ] - [ -0.0013027600000000, 0.0007307800000000, -0.0005685200000000 ] - [ -0.0013671700000000, 0.0004749200000000, -0.0008312700000000 ] - [ -0.0013895500000000, 0.0004221500000000, -0.0009116100000000 ] - [ -0.0013920600000000, 0.0004944400000000, -0.0010839300000000 ] - [ -0.0013056700000000, 0.0004414900000000, -0.0009822400000000 ] - [ -0.0085844300000000, 0.0118245300000000, -0.0041246700000000 ] - [ -0.0086094600000000, 0.0118525600000000, -0.0041391700000000 ] - [ -0.0085724500000000, 0.0116963200000000, -0.0040679200000000 ] - [ -0.0085650300000000, 0.0116813600000000, -0.0040557600000000 ] - [ -0.0085911800000000, 0.0121599800000000, -0.0039417800000000 ] - [ -0.0086435900000000, 0.0118878100000000, -0.0040576200000000 ] - [ -0.0107885700000000, 0.0134315400000000, -0.0070638800000000 ] - [ -0.0084847400000000, 0.0116557500000000, -0.0041248600000000 ] - [ 0.0091267300000000, 0.0118325200000000, 0.0038693900000000 ] - [ 0.0080966200000000, 0.0116877800000000, 0.0038413300000000 ] - [ 0.0085355700000000, 0.0119285700000000, 0.0041289300000000 ] - [ 0.0087123500000000, 0.0120133300000000, 0.0041951300000000 ] - [ 0.0085543200000000, 0.0117169300000000, 0.0041568400000000 ] - [ 0.0085818100000000, 0.0117318100000000, 0.0040887800000000 ] - [ 0.0085920400000000, 0.0118331700000000, 0.0040510700000000 ] - [ 0.0085824900000000, 0.0117971600000000, 0.0040817200000000 ] - [ 0.0071155100000000, -0.0104547000000000, 0.0026323900000000 ] - [ 0.0070948600000000, -0.0104800200000000, 0.0026420000000000 ] - [ 0.0071265300000000, -0.0103371700000000, 0.0026895800000000 ] - [ 0.0071407700000000, -0.0103095600000000, 0.0027051900000000 ] - [ 0.0091012800000000, -0.0100788100000000, 0.0051606000000000 ] - [ 0.0071220100000000, -0.0105228500000000, 0.0026858500000000 ] - [ 0.0071705700000000, -0.0100371400000000, 0.0026739800000000 ] - [ 0.0071683600000000, -0.0102725400000000, 0.0026743700000000 ] - [ -0.0069482300000000, -0.0102302000000000, -0.0027815200000000 ] - [ -0.0072888400000000, -0.0102202800000000, -0.0027956800000000 ] - [ -0.0075223200000000, -0.0102475600000000, -0.0025133900000000 ] - [ -0.0068811900000000, -0.0104202700000000, -0.0025006100000000 ] - [ -0.0071257100000000, -0.0103614800000000, -0.0026393500000000 ] - [ -0.0071166700000000, -0.0103738200000000, -0.0026766000000000 ] - [ -0.0071044000000000, -0.0104110000000000, -0.0027978800000000 ] - [ -0.0071167200000000, -0.0104142000000000, -0.0026933500000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007301600000000, 0.0001778300000000, -0.0000449900000000 ] - [ -0.0010385800000000, 0.0000191900000000, -0.0004921900000000 ] - [ -0.0007228700000000, 0.0005092800000000, -0.0000612700000000 ] - [ -0.0007666000000000, 0.0006666800000000, -0.0000651500000000 ] - [ -0.0008045900000000, -0.0000685600000000, -0.0001250300000000 ] - [ -0.0007013600000000, 0.0003316100000000, -0.0000760500000000 ] - [ -0.0007362900000000, 0.0005125000000000, -0.0000231000000000 ] - [ -0.0007426300000000, 0.0004417400000000, -0.0000334800000000 ] - [ 0.0008328200000000, 0.0003801100000000, -0.0001653800000000 ] - [ 0.0007122100000000, 0.0003675400000000, -0.0000782800000000 ] - [ 0.0006529900000000, 0.0004403400000000, 0.0001824100000000 ] - [ 0.0007680400000000, 0.0004203700000000, 0.0001424500000000 ] - [ 0.0006146200000000, 0.0004009900000000, 0.0004120800000000 ] - [ 0.0008048900000000, 0.0003586700000000, 0.0000895400000000 ] - [ 0.0008783600000000, 0.0006092000000000, -0.0002562200000000 ] - [ 0.0006900500000000, 0.0004110700000000, 0.0000111000000000 ] - [ -0.0003552100000000, -0.0000359900000000, 0.0006278500000000 ] - [ -0.0003584300000000, -0.0000174700000000, 0.0006386200000000 ] - [ -0.0003503200000000, 0.0000901100000000, 0.0006400000000000 ] - [ -0.0003534300000000, 0.0000854600000000, 0.0006381800000000 ] - [ -0.0005102800000000, -0.0005604800000000, 0.0006864300000000 ] - [ -0.0008224500000000, -0.0006880200000000, 0.0008956700000000 ] - [ -0.0003314300000000, 0.0002347000000000, 0.0006715400000000 ] - [ -0.0003967800000000, 0.0004314600000000, 0.0006474400000000 ] - [ -0.0000598100000000, -0.0014548600000000, -0.0009253100000000 ] - [ 0.0002548100000000, 0.0000031800000000, -0.0005950600000000 ] - [ -0.0000466800000000, 0.0010489900000000, -0.0005554700000000 ] - [ 0.0004607300000000, 0.0000901900000000, -0.0006691100000000 ] - [ 0.0003433900000000, 0.0000256300000000, -0.0006485700000000 ] - [ 0.0003658800000000, 0.0000181900000000, -0.0006407100000000 ] - [ 0.0003698100000000, 0.0000564200000000, -0.0006778200000000 ] - [ 0.0003324600000000, 0.0000488800000000, -0.0006750300000000 ] - [ -0.0006693900000000, -0.0023907400000000, -0.0007913400000000 ] - [ -0.0006859100000000, -0.0024323400000000, -0.0007712900000000 ] - [ -0.0006816200000000, -0.0022077600000000, -0.0007750000000000 ] - [ -0.0006814600000000, -0.0021496400000000, -0.0007678200000000 ] - [ -0.0002698900000000, -0.0050686600000000, 0.0033715100000000 ] - [ -0.0006221100000000, -0.0024701100000000, -0.0007472500000000 ] - [ -0.0006700300000000, -0.0017823800000000, -0.0007452000000000 ] - [ -0.0006740400000000, -0.0020926300000000, -0.0007436300000000 ] - [ 0.0008778000000000, -0.0021071400000000, 0.0007789900000000 ] - [ -0.0000656000000000, -0.0019447000000000, 0.0001418000000000 ] - [ 0.0005751500000000, -0.0020611400000000, 0.0007473600000000 ] - [ 0.0012297900000000, -0.0018384900000000, 0.0013567800000000 ] - [ 0.0006117900000000, -0.0022969600000000, 0.0008280000000000 ] - [ 0.0006452100000000, -0.0023096300000000, 0.0007417400000000 ] - [ 0.0007478100000000, -0.0022246300000000, 0.0006391200000000 ] - [ 0.0007374600000000, -0.0022691000000000, 0.0007350500000000 ] - [ 0.0019272400000000, 0.0082504500000000, -0.0030830700000000 ] - [ 0.0007991400000000, 0.0001764600000000, 0.0015126700000000 ] - [ 0.0007923200000000, -0.0002158700000000, 0.0015574500000000 ] - [ 0.0008015200000000, -0.0000180900000000, 0.0015565000000000 ] - [ 0.0008182900000000, 0.0001074600000000, 0.0015879600000000 ] - [ 0.0008220600000000, 0.0001196400000000, 0.0015720800000000 ] - [ 0.0008126500000000, 0.0000400900000000, 0.0015744300000000 ] - [ 0.0008122300000000, 0.0000248600000000, 0.0015693700000000 ] - [ -0.0008074600000000, 0.0000714000000000, -0.0015735200000000 ] - [ -0.0008060300000000, 0.0000742800000000, -0.0015261300000000 ] - [ -0.0008129000000000, 0.0000717100000000, -0.0015067600000000 ] - [ -0.0008200900000000, 0.0000741400000000, -0.0015622400000000 ] - [ -0.0009191800000000, 0.0000296700000000, -0.0016017600000000 ] - [ -0.0000661500000000, -0.0009370900000000, -0.0016730000000000 ] - [ -0.0007240500000000, 0.0000294300000000, -0.0015779800000000 ] - [ -0.0014582300000000, -0.0009520400000000, -0.0014856600000000 ] - [ 0.0013525100000000, 0.0005267000000000, 0.0009706700000000 ] - [ 0.0013618700000000, 0.0005058200000000, 0.0009534500000000 ] - [ 0.0013527900000000, 0.0003587400000000, 0.0009426100000000 ] - [ 0.0013519100000000, 0.0003701400000000, 0.0009382100000000 ] - [ 0.0013694800000000, 0.0014667100000000, 0.0012374900000000 ] - [ 0.0013226700000000, 0.0005537600000000, 0.0009604600000000 ] - [ 0.0013591600000000, 0.0002370000000000, 0.0009105700000000 ] - [ 0.0013605900000000, 0.0003536900000000, 0.0009215200000000 ] - [ -0.0014604400000000, 0.0003787400000000, -0.0008655600000000 ] - [ -0.0011953400000000, 0.0001038700000000, -0.0005175700000000 ] - [ -0.0012837700000000, 0.0003968600000000, -0.0009964100000000 ] - [ -0.0014180200000000, 0.0001371900000000, -0.0013048300000000 ] - [ -0.0013599400000000, 0.0003926000000000, -0.0010348600000000 ] - [ -0.0013309600000000, 0.0004458200000000, -0.0009588900000000 ] - [ -0.0013277400000000, 0.0003751900000000, -0.0007875800000000 ] - [ -0.0014125700000000, 0.0004282200000000, -0.0008906000000000 ] - [ -0.0085785500000000, 0.0117058900000000, -0.0040555700000000 ] - [ -0.0085533500000000, 0.0116758200000000, -0.0040407300000000 ] - [ -0.0085895000000000, 0.0118304400000000, -0.0041098100000000 ] - [ -0.0085997100000000, 0.0118497900000000, -0.0041244800000000 ] - [ -0.0085724800000000, 0.0113709000000000, -0.0042344300000000 ] - [ -0.0085215700000000, 0.0116438700000000, -0.0041224400000000 ] - [ -0.0063679100000000, 0.0101026500000000, -0.0011065900000000 ] - [ -0.0086772400000000, 0.0118738000000000, -0.0040558900000000 ] - [ 0.0080389900000000, 0.0116961200000000, 0.0043107800000000 ] - [ 0.0090641100000000, 0.0118428200000000, 0.0043386500000000 ] - [ 0.0086280700000000, 0.0116035400000000, 0.0040506000000000 ] - [ 0.0084495400000000, 0.0115170900000000, 0.0039829400000000 ] - [ 0.0086110600000000, 0.0118158900000000, 0.0040240100000000 ] - [ 0.0085802700000000, 0.0117969000000000, 0.0040906400000000 ] - [ 0.0085689900000000, 0.0116938600000000, 0.0041287700000000 ] - [ 0.0085781600000000, 0.0117294400000000, 0.0040964900000000 ] - [ 0.0071224200000000, -0.0103308900000000, 0.0027300300000000 ] - [ 0.0071425200000000, -0.0103068800000000, 0.0027194500000000 ] - [ 0.0071120500000000, -0.0104493400000000, 0.0026735800000000 ] - [ 0.0070970800000000, -0.0104761200000000, 0.0026578200000000 ] - [ 0.0051325600000000, -0.0107220600000000, 0.0002013500000000 ] - [ 0.0071174400000000, -0.0102638500000000, 0.0026768600000000 ] - [ 0.0070664200000000, -0.0107491500000000, 0.0026898600000000 ] - [ 0.0070676800000000, -0.0105146700000000, 0.0026869300000000 ] - [ -0.0072890500000000, -0.0105546200000000, -0.0025821400000000 ] - [ -0.0069477100000000, -0.0105686800000000, -0.0025668600000000 ] - [ -0.0067114900000000, -0.0105421700000000, -0.0028496700000000 ] - [ -0.0073544900000000, -0.0103683700000000, -0.0028618500000000 ] - [ -0.0071070000000000, -0.0104310400000000, -0.0027199400000000 ] - [ -0.0071222000000000, -0.0104123000000000, -0.0026867100000000 ] - [ -0.0071356900000000, -0.0103728600000000, -0.0025652300000000 ] - [ -0.0071211100000000, -0.0103722200000000, -0.0026693600000000 ]- atom: 49 displacement: [ -0.0031922256854888, 0.0000000000000000, 0.0094767977277615 ] forces: - [ -0.0005566000000000, 0.0003383800000000, -0.0001162800000000 ] - [ -0.0005380000000000, 0.0003747800000000, 0.0006045900000000 ] - [ -0.0007059500000000, 0.0004196400000000, -0.0000808000000000 ] - [ -0.0007879200000000, 0.0004994500000000, -0.0000655200000000 ] - [ -0.0011446800000000, 0.0004525200000000, -0.0007098100000000 ] - [ 0.0000362500000000, 0.0004972500000000, -0.0004877200000000 ] - [ -0.0007961800000000, 0.0003513400000000, -0.0000832100000000 ] - [ -0.0007054400000000, 0.0003549000000000, -0.0000547000000000 ] - [ 0.0009300400000000, 0.0006057100000000, -0.0002889100000000 ] - [ 0.0006352100000000, 0.0004791200000000, -0.0001739800000000 ] - [ 0.0008582900000000, 0.0002179700000000, -0.0001800900000000 ] - [ 0.0006643800000000, 0.0002975100000000, -0.0000940100000000 ] - [ 0.0008675600000000, -0.0004780600000000, -0.0000976100000000 ] - [ 0.0006696600000000, 0.0002528700000000, 0.0000755100000000 ] - [ 0.0009591100000000, 0.0009024100000000, -0.0000515300000000 ] - [ 0.0006928800000000, 0.0004633600000000, 0.0000872400000000 ] - [ -0.0003696700000000, 0.0000273800000000, 0.0003329300000000 ] - [ -0.0003492500000000, 0.0000098400000000, 0.0003091300000000 ] - [ -0.0003510300000000, 0.0000262900000000, 0.0004858200000000 ] - [ -0.0003444500000000, 0.0000386400000000, 0.0005048700000000 ] - [ -0.0002323600000000, -0.0000123100000000, 0.0017368800000000 ] - [ -0.0034167500000000, -0.0004566500000000, 0.0032625300000000 ] - [ -0.0004084600000000, 0.0000658500000000, 0.0008713500000000 ] - [ -0.0003261200000000, 0.0000586800000000, 0.0008322100000000 ] - [ 0.0006413600000000, 0.0006787300000000, 0.0005732900000000 ] - [ 0.0002759400000000, 0.0000445200000000, -0.0003222300000000 ] - [ 0.0004917600000000, -0.0003010200000000, 0.0001605200000000 ] - [ 0.0003288200000000, 0.0000374000000000, -0.0004003400000000 ] - [ 0.0004305700000000, 0.0000028900000000, -0.0009011900000000 ] - [ 0.0002856200000000, 0.0000727000000000, -0.0008835200000000 ] - [ 0.0004199300000000, 0.0000774800000000, -0.0008723300000000 ] - [ 0.0002923600000000, 0.0000241900000000, -0.0008657900000000 ] - [ -0.0002172100000000, -0.0023418300000000, -0.0014797300000000 ] - [ -0.0009574800000000, -0.0023137500000000, -0.0012013300000000 ] - [ -0.0006394300000000, -0.0022835600000000, -0.0009880500000000 ] - [ -0.0008161000000000, -0.0022665600000000, -0.0009824500000000 ] - [ 0.0067795200000000, -0.0066502100000000, 0.0402774700000000 ] - [ -0.0006100400000000, -0.0022503100000000, -0.0002337600000000 ] - [ -0.0004177200000000, -0.0022986900000000, -0.0004046700000000 ] - [ -0.0006548300000000, -0.0022889100000000, -0.0005536800000000 ] - [ 0.0010741300000000, -0.0016237500000000, 0.0012901700000000 ] - [ 0.0002264500000000, -0.0014782500000000, 0.0015985400000000 ] - [ 0.0011396900000000, -0.0027939900000000, 0.0013317700000000 ] - [ 0.0003533300000000, -0.0027337900000000, 0.0016647200000000 ] - [ 0.0005744300000000, -0.0026021800000000, 0.0003950600000000 ] - [ 0.0007940500000000, -0.0023313200000000, 0.0004241900000000 ] - [ 0.0005465700000000, -0.0020314800000000, 0.0003809800000000 ] - [ 0.0008043400000000, -0.0022518500000000, 0.0004168200000000 ] - [ -0.0067797100000000, 0.0050350600000000, -0.0575182500000000 ] - [ 0.0007258600000000, 0.0001099700000000, 0.0011330300000000 ] - [ 0.0007394500000000, 0.0000675600000000, 0.0012136400000000 ] - [ 0.0007967900000000, 0.0000724400000000, 0.0013890700000000 ] - [ 0.0008005000000000, 0.0000457800000000, 0.0021442100000000 ] - [ 0.0009700900000000, 0.0000625800000000, 0.0019686900000000 ] - [ 0.0008192900000000, 0.0000589300000000, 0.0017457000000000 ] - [ 0.0008920600000000, 0.0000606100000000, 0.0017835300000000 ] - [ -0.0007281700000000, 0.0001206900000000, -0.0012479700000000 ] - [ -0.0008077300000000, 0.0000710600000000, -0.0012929400000000 ] - [ -0.0007110100000000, 0.0000587900000000, -0.0012280900000000 ] - [ -0.0008094300000000, 0.0001016100000000, -0.0012862500000000 ] - [ -0.0008826700000000, 0.0000257000000000, -0.0020282200000000 ] - [ -0.0009970300000000, 0.0003430900000000, -0.0023110100000000 ] - [ -0.0008683700000000, 0.0000629900000000, -0.0020185500000000 ] - [ -0.0010048800000000, -0.0002762800000000, -0.0023103800000000 ] - [ 0.0007878100000000, 0.0004680800000000, 0.0015673600000000 ] - [ 0.0014149700000000, 0.0004595700000000, 0.0010809300000000 ] - [ 0.0012655900000000, 0.0004361000000000, 0.0010757200000000 ] - [ 0.0013754300000000, 0.0004335300000000, 0.0010180500000000 ] - [ -0.0020894200000000, 0.0004693800000000, 0.0079481300000000 ] - [ 0.0016068900000000, 0.0004076900000000, 0.0007477700000000 ] - [ 0.0013046000000000, 0.0004029500000000, 0.0008622900000000 ] - [ 0.0014227700000000, 0.0004203300000000, 0.0008508500000000 ] - [ -0.0015328200000000, 0.0002816000000000, -0.0009170800000000 ] - [ -0.0010536900000000, -0.0003324000000000, -0.0008579200000000 ] - [ -0.0015273300000000, 0.0005417700000000, -0.0009568800000000 ] - [ -0.0011257000000000, 0.0011531600000000, -0.0010263000000000 ] - [ -0.0012943500000000, 0.0005720300000000, -0.0007186200000000 ] - [ -0.0015782400000000, 0.0005485100000000, -0.0007300200000000 ] - [ -0.0012519800000000, 0.0002842300000000, -0.0007095100000000 ] - [ -0.0015547600000000, 0.0003009500000000, -0.0007186900000000 ] - [ -0.0086126600000000, 0.0117478200000000, -0.0039779200000000 ] - [ -0.0085229800000000, 0.0117168500000000, -0.0039620400000000 ] - [ -0.0086986200000000, 0.0118356300000000, -0.0038912000000000 ] - [ -0.0084039800000000, 0.0118676600000000, -0.0037571300000000 ] - [ -0.0086264700000000, 0.0118598100000000, -0.0042980700000000 ] - [ -0.0085976100000000, 0.0117899800000000, -0.0041786800000000 ] - [ -0.0061982500000000, 0.0093715800000000, -0.0016616600000000 ] - [ -0.0087587200000000, 0.0116537600000000, -0.0042205500000000 ] - [ 0.0077317600000000, 0.0111569200000000, 0.0040310800000000 ] - [ 0.0093329100000000, 0.0112380700000000, 0.0038757800000000 ] - [ 0.0085447000000000, 0.0119410800000000, 0.0039771000000000 ] - [ 0.0086444200000000, 0.0118626700000000, 0.0039271500000000 ] - [ 0.0086863500000000, 0.0119779100000000, 0.0044115400000000 ] - [ 0.0085460200000000, 0.0118157100000000, 0.0042377400000000 ] - [ 0.0085823300000000, 0.0116539600000000, 0.0041944600000000 ] - [ 0.0085588500000000, 0.0117291400000000, 0.0041665400000000 ] - [ 0.0070011600000000, -0.0104247000000000, 0.0029007800000000 ] - [ 0.0073247200000000, -0.0104549600000000, 0.0030522200000000 ] - [ 0.0070961800000000, -0.0103849200000000, 0.0027807900000000 ] - [ 0.0071746400000000, -0.0103618300000000, 0.0027934000000000 ] - [ 0.0105936700000000, -0.0082251400000000, 0.0057697400000000 ] - [ 0.0068637400000000, -0.0103031700000000, 0.0024957900000000 ] - [ 0.0070633100000000, -0.0105917000000000, 0.0025306900000000 ] - [ 0.0070979100000000, -0.0104279700000000, 0.0026032100000000 ] - [ -0.0072038500000000, -0.0105844100000000, -0.0027673500000000 ] - [ -0.0070190700000000, -0.0105837800000000, -0.0028190900000000 ] - [ -0.0077131700000000, -0.0098604000000000, -0.0028499100000000 ] - [ -0.0068153900000000, -0.0100927800000000, -0.0029737600000000 ] - [ -0.0071156900000000, -0.0102894000000000, -0.0025610000000000 ] - [ -0.0071309700000000, -0.0103634100000000, -0.0025998700000000 ] - [ -0.0070206900000000, -0.0105845800000000, -0.0023879800000000 ] - [ -0.0071559100000000, -0.0104367800000000, -0.0025374400000000 ]- atom: 49 displacement: [ 0.0031922256854888, 0.0000000000000000, -0.0094767977277615 ] forces: - [ -0.0009280100000000, 0.0004150400000000, 0.0000289000000000 ] - [ -0.0009792200000000, 0.0003677400000000, -0.0007645300000000 ] - [ -0.0007771900000000, 0.0003335100000000, -0.0000059800000000 ] - [ -0.0006946200000000, 0.0002533300000000, -0.0000217100000000 ] - [ -0.0003359100000000, 0.0003001500000000, 0.0006280700000000 ] - [ -0.0015167700000000, 0.0002564200000000, 0.0004023100000000 ] - [ -0.0006863900000000, 0.0004022000000000, -0.0000025800000000 ] - [ -0.0007780500000000, 0.0003985100000000, -0.0000313500000000 ] - [ 0.0005518000000000, 0.0001447000000000, 0.0003770300000000 ] - [ 0.0008485000000000, 0.0002734500000000, 0.0002605400000000 ] - [ 0.0006243000000000, 0.0005370800000000, 0.0002675100000000 ] - [ 0.0008193000000000, 0.0004565700000000, 0.0001805000000000 ] - [ 0.0006125700000000, 0.0012329100000000, 0.0001884800000000 ] - [ 0.0008142100000000, 0.0005010500000000, 0.0000118000000000 ] - [ 0.0005218400000000, -0.0001508800000000, 0.0001412800000000 ] - [ 0.0007905200000000, 0.0002895700000000, 0.0000004900000000 ] - [ -0.0003396100000000, 0.0000431000000000, 0.0009638300000000 ] - [ -0.0003591200000000, 0.0000608300000000, 0.0009881200000000 ] - [ -0.0003580700000000, 0.0000440200000000, 0.0008101700000000 ] - [ -0.0003644300000000, 0.0000318000000000, 0.0007909500000000 ] - [ -0.0004695000000000, 0.0000823400000000, -0.0004467200000000 ] - [ 0.0026142000000000, 0.0005098300000000, -0.0019555400000000 ] - [ -0.0002998400000000, 0.0000046100000000, 0.0004227500000000 ] - [ -0.0003840700000000, 0.0000120500000000, 0.0004623700000000 ] - [ 0.0000681600000000, -0.0006101200000000, -0.0018783600000000 ] - [ 0.0004325300000000, 0.0000262800000000, -0.0009734400000000 ] - [ 0.0002189100000000, 0.0003678300000000, -0.0014605900000000 ] - [ 0.0003796900000000, 0.0000332500000000, -0.0008953400000000 ] - [ 0.0002781300000000, 0.0000668200000000, -0.0003924900000000 ] - [ 0.0004239100000000, -0.0000027400000000, -0.0004102200000000 ] - [ 0.0002884600000000, -0.0000066000000000, -0.0004215900000000 ] - [ 0.0004174200000000, 0.0000469300000000, -0.0004278500000000 ] - [ -0.0011580900000000, -0.0022468600000000, -0.0000355600000000 ] - [ -0.0004099300000000, -0.0022731400000000, -0.0003149100000000 ] - [ -0.0007301300000000, -0.0023047600000000, -0.0005321900000000 ] - [ -0.0005525100000000, -0.0023208700000000, -0.0005364400000000 ] - [ -0.0075324500000000, 0.0018336200000000, -0.0399830300000000 ] - [ -0.0007629800000000, -0.0023362300000000, -0.0012862300000000 ] - [ -0.0009569800000000, -0.0022882500000000, -0.0011164700000000 ] - [ -0.0007159900000000, -0.0022987800000000, -0.0009661400000000 ] - [ 0.0002958100000000, -0.0029667800000000, 0.0002267700000000 ] - [ 0.0011494100000000, -0.0031064900000000, -0.0000909500000000 ] - [ 0.0002282500000000, -0.0017901500000000, 0.0001852400000000 ] - [ 0.0010228500000000, -0.0018564600000000, -0.0001555600000000 ] - [ 0.0007936300000000, -0.0019842000000000, 0.0011260100000000 ] - [ 0.0005712100000000, -0.0022578400000000, 0.0011019200000000 ] - [ 0.0008250200000000, -0.0025556300000000, 0.0011395900000000 ] - [ 0.0005595500000000, -0.0023403400000000, 0.0011107200000000 ] - [ 0.0079172300000000, -0.0046297100000000, 0.0587575400000000 ] - [ 0.0009061000000000, 0.0000354400000000, 0.0019979100000000 ] - [ 0.0008925400000000, 0.0000793500000000, 0.0019178600000000 ] - [ 0.0008349000000000, 0.0000741000000000, 0.0017399300000000 ] - [ 0.0008320900000000, 0.0001010300000000, 0.0009836700000000 ] - [ 0.0006604700000000, 0.0000835400000000, 0.0011578600000000 ] - [ 0.0008126700000000, 0.0000870500000000, 0.0013816100000000 ] - [ 0.0007393400000000, 0.0000854700000000, 0.0013473900000000 ] - [ -0.0009067900000000, 0.0000238000000000, -0.0018959200000000 ] - [ -0.0008251300000000, 0.0000750800000000, -0.0018451300000000 ] - [ -0.0009198400000000, 0.0000873500000000, -0.0018971400000000 ] - [ -0.0008221400000000, 0.0000441700000000, -0.0018426700000000 ] - [ -0.0007492700000000, 0.0001206500000000, -0.0011006400000000 ] - [ -0.0006325200000000, -0.0002002400000000, -0.0008179200000000 ] - [ -0.0007636800000000, 0.0000832400000000, -0.0011092900000000 ] - [ -0.0006251300000000, 0.0004262000000000, -0.0008154800000000 ] - [ 0.0019422900000000, 0.0003999300000000, 0.0002994600000000 ] - [ 0.0013084500000000, 0.0004082000000000, 0.0007903200000000 ] - [ 0.0014560200000000, 0.0004319800000000, 0.0007966800000000 ] - [ 0.0013508000000000, 0.0004337900000000, 0.0008518100000000 ] - [ 0.0047554800000000, 0.0004001200000000, -0.0059687600000000 ] - [ 0.0011154300000000, 0.0004597200000000, 0.0011237900000000 ] - [ 0.0014196200000000, 0.0004646700000000, 0.0010088900000000 ] - [ 0.0012999200000000, 0.0004475100000000, 0.0010205900000000 ] - [ -0.0011921300000000, 0.0005870800000000, -0.0009527100000000 ] - [ -0.0016773400000000, 0.0012064100000000, -0.0010082000000000 ] - [ -0.0011954000000000, 0.0003250400000000, -0.0009132100000000 ] - [ -0.0015996700000000, -0.0002892100000000, -0.0008417900000000 ] - [ -0.0014392600000000, 0.0002948500000000, -0.0011459800000000 ] - [ -0.0011493800000000, 0.0003195800000000, -0.0011377400000000 ] - [ -0.0014660400000000, 0.0005850100000000, -0.0011661900000000 ] - [ -0.0011643900000000, 0.0005672100000000, -0.0011558000000000 ] - [ -0.0085514400000000, 0.0117896500000000, -0.0042010800000000 ] - [ -0.0086449100000000, 0.0118228400000000, -0.0042170900000000 ] - [ -0.0084666500000000, 0.0117024500000000, -0.0042873200000000 ] - [ -0.0087632300000000, 0.0116681800000000, -0.0044239000000000 ] - [ -0.0085383900000000, 0.0116757900000000, -0.0038795300000000 ] - [ -0.0085665300000000, 0.0117450200000000, -0.0039999900000000 ] - [ -0.0109512000000000, 0.0141574500000000, -0.0065094300000000 ] - [ -0.0084064800000000, 0.0118834100000000, -0.0039586500000000 ] - [ 0.0094419300000000, 0.0123871000000000, 0.0041495500000000 ] - [ 0.0078356000000000, 0.0122989400000000, 0.0043102200000000 ] - [ 0.0086206600000000, 0.0115967900000000, 0.0042020400000000 ] - [ 0.0085199200000000, 0.0116762000000000, 0.0042527900000000 ] - [ 0.0084856300000000, 0.0115682600000000, 0.0037679700000000 ] - [ 0.0086220800000000, 0.0117254900000000, 0.0039417400000000 ] - [ 0.0085809700000000, 0.0118796800000000, 0.0039834200000000 ] - [ 0.0086067800000000, 0.0118103900000000, 0.0040117900000000 ] - [ 0.0072391000000000, -0.0103622900000000, 0.0024629200000000 ] - [ 0.0069125600000000, -0.0103322500000000, 0.0023092200000000 ] - [ 0.0071447500000000, -0.0104030800000000, 0.0025839900000000 ] - [ 0.0070619700000000, -0.0104277200000000, 0.0025705700000000 ] - [ 0.0036724000000000, -0.0125516500000000, -0.0003927800000000 ] - [ 0.0073760700000000, -0.0104847700000000, 0.0028680200000000 ] - [ 0.0071765900000000, -0.0101944500000000, 0.0028340800000000 ] - [ 0.0071422000000000, -0.0103581700000000, 0.0027602000000000 ] - [ -0.0070346700000000, -0.0102036100000000, -0.0025962100000000 ] - [ -0.0072185500000000, -0.0102065300000000, -0.0025430000000000 ] - [ -0.0065215700000000, -0.0109326700000000, -0.0025119400000000 ] - [ -0.0074248300000000, -0.0106936400000000, -0.0023875500000000 ] - [ -0.0071156500000000, -0.0105061700000000, -0.0028003800000000 ] - [ -0.0071049100000000, -0.0104269300000000, -0.0027637900000000 ] - [ -0.0072211700000000, -0.0101994600000000, -0.0029787800000000 ] - [ -0.0070845800000000, -0.0103511100000000, -0.0028273900000000 ]- atom: 65 displacement: [ 0.0099999848308734, 0.0000000000000000, -0.0000174178730434 ] forces: - [ -0.0013506900000000, 0.0005199900000000, -0.0009545000000000 ] - [ 0.0010866700000000, 0.0006635600000000, -0.0010810000000000 ] - [ -0.0008091200000000, 0.0003530800000000, -0.0001800900000000 ] - [ -0.0006983500000000, 0.0004283700000000, -0.0000955700000000 ] - [ -0.0008677400000000, 0.0003702200000000, -0.0000045300000000 ] - [ -0.0004442200000000, 0.0004472500000000, 0.0003280700000000 ] - [ -0.0007889300000000, 0.0003663800000000, 0.0000061100000000 ] - [ -0.0006926400000000, 0.0003617600000000, 0.0000110500000000 ] - [ 0.0022211600000000, 0.0014694600000000, -0.0002057600000000 ] - [ 0.0002330600000000, 0.0005170600000000, 0.0000397600000000 ] - [ 0.0015476900000000, 0.0003373800000000, -0.0002270300000000 ] - [ 0.0003882500000000, 0.0002528400000000, -0.0000023100000000 ] - [ 0.0007578800000000, 0.0003567300000000, 0.0002279200000000 ] - [ 0.0007011100000000, 0.0004025100000000, 0.0000196300000000 ] - [ 0.0007665300000000, 0.0003935200000000, 0.0002077800000000 ] - [ 0.0007008500000000, 0.0003562000000000, 0.0000190000000000 ] - [ -0.0013366900000000, 0.0001370600000000, 0.0011871500000000 ] - [ 0.0020631200000000, 0.0004247800000000, 0.0026065100000000 ] - [ -0.0004900800000000, 0.0000081500000000, 0.0006912400000000 ] - [ -0.0002516100000000, 0.0000409600000000, 0.0006098300000000 ] - [ -0.0002961400000000, 0.0000488100000000, 0.0005918700000000 ] - [ -0.0004526200000000, 0.0000328300000000, 0.0008542400000000 ] - [ -0.0003351200000000, 0.0000211200000000, 0.0006211400000000 ] - [ -0.0003804100000000, 0.0000440700000000, 0.0007369900000000 ] - [ 0.0005760100000000, 0.0001144100000000, -0.0005277000000000 ] - [ 0.0001812600000000, 0.0000692300000000, -0.0006257400000000 ] - [ 0.0005471500000000, -0.0000172000000000, -0.0005396300000000 ] - [ 0.0001995400000000, 0.0000047300000000, -0.0006239600000000 ] - [ 0.0005472300000000, -0.0005510000000000, -0.0001313800000000 ] - [ 0.0001948600000000, 0.0002560600000000, -0.0009485200000000 ] - [ 0.0005741800000000, 0.0004700700000000, -0.0001830900000000 ] - [ 0.0002142400000000, -0.0001238100000000, -0.0008387200000000 ] - [ 0.0310565800000000, -0.0048962200000000, -0.0235358600000000 ] - [ -0.0021099100000000, -0.0025925900000000, -0.0009909900000000 ] - [ -0.0001440100000000, -0.0023751100000000, -0.0006579500000000 ] - [ -0.0010019500000000, -0.0022385900000000, -0.0008586200000000 ] - [ -0.0005767700000000, -0.0023323600000000, -0.0001565300000000 ] - [ -0.0007135400000000, -0.0022755100000000, -0.0008113700000000 ] - [ -0.0006520900000000, -0.0022945400000000, -0.0006150600000000 ] - [ -0.0007230100000000, -0.0022961700000000, -0.0007780700000000 ] - [ 0.0007282300000000, -0.0023991600000000, 0.0006201200000000 ] - [ 0.0004578500000000, -0.0021036700000000, 0.0010635000000000 ] - [ 0.0007753000000000, -0.0022997600000000, 0.0006378900000000 ] - [ 0.0003680900000000, -0.0024418700000000, 0.0011111600000000 ] - [ 0.0004781600000000, -0.0024485900000000, 0.0008895200000000 ] - [ 0.0009108600000000, -0.0022682400000000, 0.0006466700000000 ] - [ 0.0004805500000000, -0.0021571300000000, 0.0008771700000000 ] - [ 0.0008582100000000, -0.0023408300000000, 0.0005745200000000 ] - [ 0.0006241700000000, 0.0000825700000000, 0.0008889300000000 ] - [ 0.0008941500000000, 0.0000727900000000, 0.0016425400000000 ] - [ 0.0007537800000000, 0.0000821000000000, 0.0014387600000000 ] - [ 0.0008595800000000, 0.0000824000000000, 0.0015885400000000 ] - [ 0.0010481100000000, 0.0000702900000000, -0.0019780500000000 ] - [ 0.0012661400000000, 0.0001095100000000, 0.0019711200000000 ] - [ 0.0006584200000000, 0.0000748800000000, 0.0014478900000000 ] - [ 0.0009310200000000, 0.0000741600000000, 0.0016616400000000 ] - [ -0.0005119000000000, 0.0001506500000000, -0.0016402300000000 ] - [ -0.0010877100000000, 0.0000158100000000, -0.0014024400000000 ] - [ -0.0004599000000000, -0.0000277100000000, -0.0016187200000000 ] - [ -0.0011464700000000, 0.0002396800000000, -0.0013404600000000 ] - [ -0.0007777500000000, 0.0001049500000000, -0.0014351700000000 ] - [ -0.0008192000000000, 0.0000199000000000, -0.0017680800000000 ] - [ -0.0007964900000000, 0.0000751000000000, -0.0014762400000000 ] - [ -0.0008180300000000, 0.0001027800000000, -0.0017857800000000 ] - [ -0.0496702200000000, 0.0016628300000000, 0.0284843900000000 ] - [ 0.0023526700000000, 0.0004552200000000, 0.0007006900000000 ] - [ 0.0010631600000000, 0.0004524000000000, 0.0010575200000000 ] - [ 0.0015512900000000, 0.0004411300000000, 0.0009294500000000 ] - [ 0.0014854900000000, 0.0004191900000000, 0.0006644600000000 ] - [ 0.0013708600000000, 0.0004304000000000, 0.0009527500000000 ] - [ 0.0013716100000000, 0.0004308200000000, 0.0008570100000000 ] - [ 0.0013849600000000, 0.0004401600000000, 0.0009299900000000 ] - [ -0.0013094200000000, 0.0005020000000000, -0.0007459600000000 ] - [ -0.0011997900000000, 0.0000960800000000, -0.0011847900000000 ] - [ -0.0013107100000000, 0.0003419000000000, -0.0007315100000000 ] - [ -0.0011996100000000, 0.0008650500000000, -0.0012853000000000 ] - [ -0.0011995400000000, 0.0004405600000000, -0.0010093400000000 ] - [ -0.0015397300000000, 0.0005228400000000, -0.0009609200000000 ] - [ -0.0011941000000000, 0.0004354700000000, -0.0010202900000000 ] - [ -0.0015373900000000, 0.0003630500000000, -0.0009265700000000 ] - [ -0.0087222800000000, 0.0119636700000000, -0.0041039600000000 ] - [ -0.0084809800000000, 0.0116238200000000, -0.0040168100000000 ] - [ -0.0039473800000000, 0.0079563900000000, -0.0058509500000000 ] - [ -0.0077077700000000, 0.0120546100000000, -0.0038045400000000 ] - [ -0.0086124400000000, 0.0117685400000000, -0.0041436800000000 ] - [ -0.0085573900000000, 0.0117634400000000, -0.0041094400000000 ] - [ -0.0086458200000000, 0.0118210300000000, -0.0042153100000000 ] - [ -0.0085571100000000, 0.0117453600000000, -0.0041226700000000 ] - [ 0.0085813700000000, 0.0120194200000000, 0.0045988900000000 ] - [ 0.0088160900000000, 0.0115432600000000, 0.0038785700000000 ] - [ 0.0085141500000000, 0.0117565200000000, 0.0041436500000000 ] - [ 0.0087183500000000, 0.0118938800000000, 0.0040495100000000 ] - [ 0.0087871500000000, 0.0118812500000000, 0.0038982900000000 ] - [ 0.0084093300000000, 0.0116348500000000, 0.0042835300000000 ] - [ 0.0086364500000000, 0.0117064000000000, 0.0040237300000000 ] - [ 0.0085519000000000, 0.0118137600000000, 0.0041240600000000 ] - [ 0.0136111400000000, -0.0069239300000000, 0.0009366000000000 ] - [ 0.0091012300000000, -0.0108101100000000, 0.0032396900000000 ] - [ 0.0069893000000000, -0.0106239200000000, 0.0026923000000000 ] - [ 0.0071851300000000, -0.0103072000000000, 0.0027407000000000 ] - [ 0.0070319700000000, -0.0104522000000000, 0.0025405500000000 ] - [ 0.0071432100000000, -0.0103820300000000, 0.0026492200000000 ] - [ 0.0070909400000000, -0.0103927700000000, 0.0026285500000000 ] - [ 0.0071409600000000, -0.0103826700000000, 0.0026631900000000 ] - [ -0.0072112200000000, -0.0103546600000000, -0.0026162300000000 ] - [ -0.0069697600000000, -0.0105005400000000, -0.0027093800000000 ] - [ -0.0072100800000000, -0.0105824200000000, -0.0023179500000000 ] - [ -0.0068372700000000, -0.0101898200000000, -0.0028698900000000 ] - [ -0.0070642400000000, -0.0103339200000000, -0.0027605200000000 ] - [ -0.0071547200000000, -0.0104169500000000, -0.0026510600000000 ] - [ -0.0069558000000000, -0.0105116300000000, -0.0028526200000000 ] - [ -0.0072108400000000, -0.0102267000000000, -0.0024567000000000 ]- atom: 65 displacement: [ -0.0099999848308734, 0.0000000000000000, 0.0000174178730434 ] forces: - [ -0.0001272900000000, 0.0002344800000000, 0.0008693600000000 ] - [ -0.0026855700000000, 0.0000695100000000, 0.0010792600000000 ] - [ -0.0006712400000000, 0.0004013300000000, 0.0000945200000000 ] - [ -0.0007834000000000, 0.0003258400000000, 0.0000105700000000 ] - [ -0.0006127200000000, 0.0003840000000000, -0.0000805400000000 ] - [ -0.0010389700000000, 0.0003059600000000, -0.0004167800000000 ] - [ -0.0006921300000000, 0.0003879100000000, -0.0000911500000000 ] - [ -0.0007885000000000, 0.0003929000000000, -0.0000971000000000 ] - [ -0.0007468500000000, -0.0007009300000000, 0.0002948400000000 ] - [ 0.0012495700000000, 0.0002347400000000, 0.0000448700000000 ] - [ -0.0000689600000000, 0.0004112100000000, 0.0003142100000000 ] - [ 0.0010937700000000, 0.0005030100000000, 0.0000878100000000 ] - [ 0.0007226600000000, 0.0003977700000000, -0.0001431700000000 ] - [ 0.0007789000000000, 0.0003518200000000, 0.0000655200000000 ] - [ 0.0007137100000000, 0.0003604400000000, -0.0001225000000000 ] - [ 0.0007792400000000, 0.0003980100000000, 0.0000670100000000 ] - [ 0.0006332100000000, -0.0000675200000000, 0.0001102500000000 ] - [ -0.0028069500000000, -0.0003698300000000, -0.0013839200000000 ] - [ -0.0002166900000000, 0.0000607700000000, 0.0006050500000000 ] - [ -0.0004567600000000, 0.0000286800000000, 0.0006872100000000 ] - [ -0.0004114300000000, 0.0000202000000000, 0.0007054000000000 ] - [ -0.0002543500000000, 0.0000359800000000, 0.0004395500000000 ] - [ -0.0003723400000000, 0.0000480100000000, 0.0006754400000000 ] - [ -0.0003268300000000, 0.0000245700000000, 0.0005584700000000 ] - [ 0.0001287800000000, -0.0000452900000000, -0.0007680000000000 ] - [ 0.0005265700000000, -0.0000004200000000, -0.0006709500000000 ] - [ 0.0001577600000000, 0.0000859100000000, -0.0007563200000000 ] - [ 0.0005082400000000, 0.0000648800000000, -0.0006724700000000 ] - [ 0.0001624900000000, 0.0006231400000000, -0.0011640400000000 ] - [ 0.0005105500000000, -0.0001885300000000, -0.0003445500000000 ] - [ 0.0001338000000000, -0.0004026600000000, -0.0011128100000000 ] - [ 0.0004918000000000, 0.0001942600000000, -0.0004554200000000 ] - [ -0.0311925100000000, 0.0001684500000000, 0.0208252200000000 ] - [ 0.0007481100000000, -0.0019874900000000, -0.0005195600000000 ] - [ -0.0012237100000000, -0.0022067700000000, -0.0008562800000000 ] - [ -0.0003642500000000, -0.0023436600000000, -0.0006522200000000 ] - [ -0.0007804500000000, -0.0022511400000000, -0.0013662200000000 ] - [ -0.0006506600000000, -0.0023076100000000, -0.0007020500000000 ] - [ -0.0007102000000000, -0.0022881800000000, -0.0009004900000000 ] - [ -0.0006417100000000, -0.0022876100000000, -0.0007392100000000 ] - [ 0.0006411800000000, -0.0021798800000000, 0.0008923500000000 ] - [ 0.0009060900000000, -0.0024803000000000, 0.0004496400000000 ] - [ 0.0005942900000000, -0.0022840500000000, 0.0008760400000000 ] - [ 0.0009954200000000, -0.0021346100000000, 0.0004033300000000 ] - [ 0.0008875700000000, -0.0021311600000000, 0.0006287000000000 ] - [ 0.0004543700000000, -0.0023133500000000, 0.0008656100000000 ] - [ 0.0008877500000000, -0.0024246500000000, 0.0006414100000000 ] - [ 0.0005067200000000, -0.0022390900000000, 0.0009386800000000 ] - [ 0.0010045200000000, 0.0000646700000000, 0.0022351400000000 ] - [ 0.0007308600000000, 0.0000741800000000, 0.0014745200000000 ] - [ 0.0008732500000000, 0.0000663200000000, 0.0016803700000000 ] - [ 0.0007684200000000, 0.0000644500000000, 0.0015373200000000 ] - [ 0.0005774200000000, 0.0000752800000000, 0.0051112900000000 ] - [ 0.0003597400000000, 0.0000375900000000, 0.0011489700000000 ] - [ 0.0009695000000000, 0.0000711100000000, 0.0016747600000000 ] - [ 0.0006944100000000, 0.0000732100000000, 0.0014557000000000 ] - [ -0.0011188000000000, -0.0000045800000000, -0.0014936600000000 ] - [ -0.0005381100000000, 0.0001287300000000, -0.0017189900000000 ] - [ -0.0011694200000000, 0.0001738700000000, -0.0015053100000000 ] - [ -0.0004804700000000, -0.0000905800000000, -0.0017778100000000 ] - [ -0.0008489800000000, 0.0000424700000000, -0.0016819400000000 ] - [ -0.0008079600000000, 0.0001271900000000, -0.0013505400000000 ] - [ -0.0008331300000000, 0.0000718800000000, -0.0016486300000000 ] - [ -0.0008105300000000, 0.0000444900000000, -0.0013362700000000 ] - [ 0.0512419400000000, -0.0006433600000000, -0.0254053900000000 ] - [ 0.0003683400000000, 0.0004125600000000, 0.0011666800000000 ] - [ 0.0016589300000000, 0.0004164500000000, 0.0008105400000000 ] - [ 0.0011709900000000, 0.0004274600000000, 0.0009385700000000 ] - [ 0.0012347600000000, 0.0004505100000000, 0.0012062700000000 ] - [ 0.0013479900000000, 0.0004385500000000, 0.0009173300000000 ] - [ 0.0013488400000000, 0.0004378200000000, 0.0010133100000000 ] - [ 0.0013399700000000, 0.0004284200000000, 0.0009359500000000 ] - [ -0.0014149500000000, 0.0003668000000000, -0.0011224800000000 ] - [ -0.0015202000000000, 0.0007748100000000, -0.0006839600000000 ] - [ -0.0014170400000000, 0.0005265600000000, -0.0011340300000000 ] - [ -0.0015203400000000, 0.0000019900000000, -0.0005827200000000 ] - [ -0.0015297200000000, 0.0004278900000000, -0.0008535600000000 ] - [ -0.0011850000000000, 0.0003448900000000, -0.0009039700000000 ] - [ -0.0015260500000000, 0.0004342100000000, -0.0008490600000000 ] - [ -0.0011829100000000, 0.0005070800000000, -0.0009426000000000 ] - [ -0.0084424400000000, 0.0115664100000000, -0.0040780600000000 ] - [ -0.0086827300000000, 0.0119070100000000, -0.0041653000000000 ] - [ -0.0131685500000000, 0.0155205900000000, -0.0023496600000000 ] - [ -0.0094633000000000, 0.0114748300000000, -0.0043807000000000 ] - [ -0.0085517500000000, 0.0117617900000000, -0.0040357800000000 ] - [ -0.0086091000000000, 0.0117704400000000, -0.0040727400000000 ] - [ -0.0085177100000000, 0.0117105800000000, -0.0039652700000000 ] - [ -0.0086073700000000, 0.0117854100000000, -0.0040598400000000 ] - [ 0.0085808900000000, 0.0115106000000000, 0.0035852900000000 ] - [ 0.0083459800000000, 0.0119895200000000, 0.0043047000000000 ] - [ 0.0086500000000000, 0.0117776500000000, 0.0040371300000000 ] - [ 0.0084433800000000, 0.0116352300000000, 0.0041306700000000 ] - [ 0.0083789500000000, 0.0116546200000000, 0.0042862300000000 ] - [ 0.0087563600000000, 0.0118974800000000, 0.0038985400000000 ] - [ 0.0085249200000000, 0.0118210300000000, 0.0041587700000000 ] - [ 0.0086107200000000, 0.0117150500000000, 0.0040567400000000 ] - [ 0.0007110900000000, -0.0138049300000000, 0.0044006300000000 ] - [ 0.0051062500000000, -0.0099663000000000, 0.0021107900000000 ] - [ 0.0072466600000000, -0.0101634600000000, 0.0026686400000000 ] - [ 0.0070513600000000, -0.0104799700000000, 0.0026201000000000 ] - [ 0.0072053500000000, -0.0103343900000000, 0.0028222100000000 ] - [ 0.0070933600000000, -0.0104055500000000, 0.0027115400000000 ] - [ 0.0071455300000000, -0.0103944300000000, 0.0027330400000000 ] - [ 0.0070932100000000, -0.0104064500000000, 0.0026956700000000 ] - [ -0.0070274800000000, -0.0104321000000000, -0.0027462300000000 ] - [ -0.0072669700000000, -0.0102867400000000, -0.0026512000000000 ] - [ -0.0070266200000000, -0.0102070100000000, -0.0030414200000000 ] - [ -0.0073995200000000, -0.0106022800000000, -0.0024891900000000 ] - [ -0.0071659100000000, -0.0104607300000000, -0.0025954800000000 ] - [ -0.0070806500000000, -0.0103713300000000, -0.0027092100000000 ] - [ -0.0072838600000000, -0.0102728800000000, -0.0025072800000000 ] - [ -0.0070243700000000, -0.0105616700000000, -0.0029037100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006814500000000, 0.0008827000000000, 0.0000404100000000 ] - [ -0.0002102000000000, 0.0006614400000000, -0.0002603000000000 ] - [ -0.0007684200000000, 0.0001771600000000, -0.0000368400000000 ] - [ -0.0007142500000000, 0.0001651400000000, -0.0000313400000000 ] - [ -0.0007390900000000, 0.0004483900000000, -0.0000561600000000 ] - [ -0.0007357300000000, 0.0004764500000000, -0.0000787000000000 ] - [ -0.0007393000000000, 0.0003126300000000, -0.0000503200000000 ] - [ -0.0007353300000000, 0.0002637600000000, -0.0000418500000000 ] - [ 0.0014270100000000, 0.0028326900000000, 0.0001473500000000 ] - [ 0.0007188200000000, 0.0003690900000000, 0.0000385400000000 ] - [ 0.0010007000000000, -0.0008182200000000, 0.0003429300000000 ] - [ 0.0007504600000000, 0.0003173200000000, 0.0000684700000000 ] - [ 0.0007160000000000, 0.0003942900000000, 0.0000430400000000 ] - [ 0.0007354600000000, 0.0004035700000000, 0.0000419000000000 ] - [ 0.0007761000000000, 0.0003521000000000, 0.0000123700000000 ] - [ 0.0007363200000000, 0.0003556300000000, 0.0000047500000000 ] - [ -0.0002682600000000, 0.0004714800000000, 0.0006282600000000 ] - [ 0.0000188900000000, 0.0007016200000000, 0.0013253500000000 ] - [ -0.0003716900000000, -0.0001074200000000, 0.0006663500000000 ] - [ -0.0003187300000000, -0.0002538800000000, 0.0006624900000000 ] - [ -0.0003474900000000, 0.0002371500000000, 0.0006376300000000 ] - [ -0.0003512700000000, 0.0001158600000000, 0.0006445900000000 ] - [ -0.0003594800000000, -0.0000907600000000, 0.0006151400000000 ] - [ -0.0003493700000000, -0.0000485400000000, 0.0006402600000000 ] - [ 0.0003977100000000, 0.0000203800000000, -0.0008475700000000 ] - [ 0.0003253000000000, 0.0000540600000000, -0.0007019700000000 ] - [ 0.0003384700000000, -0.0000329200000000, -0.0005113800000000 ] - [ 0.0003718700000000, 0.0000151100000000, -0.0006040900000000 ] - [ 0.0002489900000000, -0.0000083300000000, -0.0003344000000000 ] - [ 0.0004207400000000, 0.0000483100000000, -0.0005866600000000 ] - [ 0.0004341100000000, -0.0001855000000000, -0.0009288100000000 ] - [ 0.0002823000000000, -0.0000262000000000, -0.0006927200000000 ] - [ -0.0030098900000000, 0.0004290100000000, 0.0016088000000000 ] - [ -0.0007142200000000, -0.0016939900000000, -0.0006889700000000 ] - [ -0.0006819200000000, -0.0028016500000000, -0.0007364800000000 ] - [ -0.0006878600000000, -0.0025271200000000, -0.0007500900000000 ] - [ -0.0006778800000000, -0.0021965800000000, -0.0007985700000000 ] - [ -0.0006858000000000, -0.0021962000000000, -0.0007959500000000 ] - [ -0.0006747800000000, -0.0023791100000000, -0.0007666100000000 ] - [ -0.0006872500000000, -0.0023910000000000, -0.0007687400000000 ] - [ 0.0004850200000000, -0.0025300400000000, 0.0006109700000000 ] - [ 0.0010602300000000, -0.0022085900000000, 0.0005065600000000 ] - [ 0.0008303600000000, -0.0025973500000000, 0.0008608300000000 ] - [ 0.0003279500000000, -0.0022992700000000, 0.0009837100000000 ] - [ 0.0007069000000000, -0.0022705100000000, 0.0008675700000000 ] - [ 0.0008813500000000, -0.0021108200000000, 0.0014454600000000 ] - [ 0.0006642100000000, -0.0023346900000000, 0.0006183700000000 ] - [ 0.0004772600000000, -0.0022981800000000, 0.0000252800000000 ] - [ 0.0008004900000000, -0.0000198300000000, 0.0015938800000000 ] - [ 0.0008307500000000, 0.0000007100000000, 0.0015939900000000 ] - [ 0.0008157600000000, 0.0001490600000000, 0.0015639600000000 ] - [ 0.0008248000000000, 0.0001368100000000, 0.0015671500000000 ] - [ 0.0006621500000000, -0.0009588500000000, 0.0015627200000000 ] - [ 0.0008052100000000, -0.0000464400000000, 0.0015326700000000 ] - [ 0.0008200900000000, 0.0002694500000000, 0.0015319500000000 ] - [ 0.0008199800000000, 0.0001533900000000, 0.0015489900000000 ] - [ -0.0007753000000000, 0.0001091100000000, -0.0016674100000000 ] - [ -0.0010310200000000, 0.0003704900000000, -0.0024012700000000 ] - [ -0.0008941900000000, 0.0001285200000000, -0.0014278800000000 ] - [ -0.0006379600000000, 0.0004037300000000, -0.0006939600000000 ] - [ -0.0007313200000000, 0.0001325900000000, -0.0013742300000000 ] - [ -0.0008471100000000, 0.0000793000000000, -0.0014320900000000 ] - [ -0.0008992000000000, 0.0001139500000000, -0.0017380100000000 ] - [ -0.0007880900000000, 0.0000611300000000, -0.0016752600000000 ] - [ 0.0025358000000000, -0.0073663900000000, -0.0026900900000000 ] - [ 0.0013834100000000, 0.0002331700000000, 0.0009058500000000 ] - [ 0.0013794600000000, 0.0007179000000000, 0.0009396400000000 ] - [ 0.0013689100000000, 0.0005242200000000, 0.0009329800000000 ] - [ 0.0013458200000000, 0.0003881200000000, 0.0009499000000000 ] - [ 0.0013561500000000, 0.0003834700000000, 0.0009455600000000 ] - [ 0.0013582800000000, 0.0004798400000000, 0.0009456400000000 ] - [ 0.0013681200000000, 0.0004903000000000, 0.0009469400000000 ] - [ -0.0012686600000000, 0.0004875800000000, -0.0009009900000000 ] - [ -0.0017938600000000, 0.0005051400000000, -0.0006057700000000 ] - [ -0.0014294600000000, 0.0004873100000000, -0.0010023400000000 ] - [ -0.0010220600000000, 0.0005060200000000, -0.0012401100000000 ] - [ -0.0013646200000000, 0.0004336800000000, -0.0009567000000000 ] - [ -0.0012895700000000, 0.0004163700000000, -0.0010940800000000 ] - [ -0.0013666300000000, 0.0004345500000000, -0.0008891500000000 ] - [ -0.0014487800000000, 0.0004176300000000, -0.0007408900000000 ] - [ -0.0084851400000000, 0.0121735700000000, -0.0042179000000000 ] - [ -0.0086422400000000, 0.0119100900000000, -0.0041078400000000 ] - [ -0.0121810300000000, 0.0132854000000000, -0.0032434200000000 ] - [ -0.0082693300000000, 0.0115679900000000, -0.0040600800000000 ] - [ -0.0085981900000000, 0.0118291800000000, -0.0040709300000000 ] - [ -0.0085871800000000, 0.0118276600000000, -0.0040920900000000 ] - [ -0.0085666500000000, 0.0116963300000000, -0.0040929400000000 ] - [ -0.0085720200000000, 0.0116990300000000, -0.0040712300000000 ] - [ 0.0089755800000000, 0.0118899700000000, 0.0046432500000000 ] - [ 0.0085219300000000, 0.0116667300000000, 0.0041214200000000 ] - [ 0.0085605000000000, 0.0119477400000000, 0.0040246300000000 ] - [ 0.0086612100000000, 0.0118710100000000, 0.0040623600000000 ] - [ 0.0085955400000000, 0.0117090900000000, 0.0040472900000000 ] - [ 0.0085199900000000, 0.0115856700000000, 0.0040200300000000 ] - [ 0.0085700400000000, 0.0118332600000000, 0.0041285000000000 ] - [ 0.0086917200000000, 0.0119560300000000, 0.0042393000000000 ] - [ 0.0101836900000000, -0.0100232700000000, 0.0020875600000000 ] - [ 0.0066278400000000, -0.0106170000000000, 0.0025482700000000 ] - [ 0.0071450200000000, -0.0100407300000000, 0.0027193400000000 ] - [ 0.0071660500000000, -0.0102512600000000, 0.0026846400000000 ] - [ 0.0070988200000000, -0.0104540300000000, 0.0027066600000000 ] - [ 0.0071114700000000, -0.0104457000000000, 0.0026853800000000 ] - [ 0.0071272500000000, -0.0103374000000000, 0.0026821000000000 ] - [ 0.0071282600000000, -0.0103375100000000, 0.0026930900000000 ] - [ -0.0070085500000000, -0.0102065000000000, -0.0024639800000000 ] - [ -0.0072137600000000, -0.0103141200000000, -0.0026490000000000 ] - [ -0.0074896200000000, -0.0101464500000000, -0.0031658100000000 ] - [ -0.0070519200000000, -0.0104577100000000, -0.0027204500000000 ] - [ -0.0071028400000000, -0.0103562000000000, -0.0027112200000000 ] - [ -0.0072431300000000, -0.0102867800000000, -0.0028372900000000 ] - [ -0.0071519200000000, -0.0104291900000000, -0.0026095400000000 ] - [ -0.0070316900000000, -0.0104653700000000, -0.0025305600000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007990500000000, -0.0001293000000000, -0.0001227800000000 ] - [ -0.0012572100000000, 0.0001028200000000, 0.0001677900000000 ] - [ -0.0007138600000000, 0.0005765100000000, -0.0000486300000000 ] - [ -0.0007670200000000, 0.0005884800000000, -0.0000539400000000 ] - [ -0.0007420900000000, 0.0003053100000000, -0.0000303300000000 ] - [ -0.0007476300000000, 0.0002765500000000, -0.0000096300000000 ] - [ -0.0007421400000000, 0.0004413900000000, -0.0000353200000000 ] - [ -0.0007465400000000, 0.0004903200000000, -0.0000437900000000 ] - [ 0.0001045500000000, -0.0019183600000000, -0.0000334900000000 ] - [ 0.0007634900000000, 0.0003848200000000, 0.0000477500000000 ] - [ 0.0004778400000000, 0.0015741300000000, -0.0002577100000000 ] - [ 0.0007312400000000, 0.0004362800000000, 0.0000177900000000 ] - [ 0.0007651400000000, 0.0003600700000000, 0.0000416400000000 ] - [ 0.0007456600000000, 0.0003508100000000, 0.0000429600000000 ] - [ 0.0007048700000000, 0.0004014000000000, 0.0000729800000000 ] - [ 0.0007448000000000, 0.0003978400000000, 0.0000807700000000 ] - [ -0.0004356200000000, -0.0004034300000000, 0.0006673200000000 ] - [ -0.0007210500000000, -0.0006261100000000, -0.0000146900000000 ] - [ -0.0003356300000000, 0.0001761100000000, 0.0006303700000000 ] - [ -0.0003876000000000, 0.0003223800000000, 0.0006341900000000 ] - [ -0.0003597300000000, -0.0001683000000000, 0.0006579300000000 ] - [ -0.0003555200000000, -0.0000473300000000, 0.0006507800000000 ] - [ -0.0003475600000000, 0.0001591900000000, 0.0006806400000000 ] - [ -0.0003575800000000, 0.0001168300000000, 0.0006557100000000 ] - [ 0.0003090100000000, 0.0000483600000000, -0.0004499000000000 ] - [ 0.0003814600000000, 0.0000148200000000, -0.0005945200000000 ] - [ 0.0003681700000000, 0.0001015300000000, -0.0007853500000000 ] - [ 0.0003348900000000, 0.0000537100000000, -0.0006921300000000 ] - [ 0.0004570400000000, 0.0000803900000000, -0.0009618200000000 ] - [ 0.0002860700000000, 0.0000209300000000, -0.0007093000000000 ] - [ 0.0002715600000000, 0.0002522100000000, -0.0003681500000000 ] - [ 0.0004247800000000, 0.0000946200000000, -0.0006034900000000 ] - [ 0.0015167400000000, -0.0049556900000000, -0.0030226000000000 ] - [ -0.0006520100000000, -0.0028889800000000, -0.0008264400000000 ] - [ -0.0006817000000000, -0.0017830300000000, -0.0007816800000000 ] - [ -0.0006784000000000, -0.0020553300000000, -0.0007625100000000 ] - [ -0.0006797500000000, -0.0023873800000000, -0.0007227300000000 ] - [ -0.0006788400000000, -0.0023871900000000, -0.0007188400000000 ] - [ -0.0006889800000000, -0.0022039500000000, -0.0007488300000000 ] - [ -0.0006775100000000, -0.0021930300000000, -0.0007490800000000 ] - [ 0.0008779400000000, -0.0020527800000000, 0.0009025000000000 ] - [ 0.0003060500000000, -0.0023737000000000, 0.0010082000000000 ] - [ 0.0005332000000000, -0.0019848300000000, 0.0006552000000000 ] - [ 0.0010370500000000, -0.0022801600000000, 0.0005325900000000 ] - [ 0.0006588500000000, -0.0023095000000000, 0.0006491800000000 ] - [ 0.0004838200000000, -0.0024697200000000, 0.0000761600000000 ] - [ 0.0007049500000000, -0.0022476600000000, 0.0008976300000000 ] - [ 0.0008888200000000, -0.0022848800000000, 0.0014949000000000 ] - [ 0.0008274700000000, 0.0001664100000000, 0.0015295400000000 ] - [ 0.0007960200000000, 0.0001458200000000, 0.0015245500000000 ] - [ 0.0008119000000000, -0.0000009800000000, 0.0015559400000000 ] - [ 0.0008040700000000, 0.0000100700000000, 0.0015571500000000 ] - [ 0.0009572000000000, 0.0011058500000000, 0.0015849800000000 ] - [ 0.0008229000000000, 0.0001933200000000, 0.0015924600000000 ] - [ 0.0008091000000000, -0.0001235200000000, 0.0015907400000000 ] - [ 0.0008059600000000, -0.0000064600000000, 0.0015691300000000 ] - [ -0.0008547900000000, 0.0000359400000000, -0.0014627500000000 ] - [ -0.0005974200000000, -0.0002216100000000, -0.0007295400000000 ] - [ -0.0007345700000000, 0.0000182000000000, -0.0016942500000000 ] - [ -0.0009917900000000, -0.0002590500000000, -0.0024349300000000 ] - [ -0.0008943700000000, 0.0000147900000000, -0.0017428500000000 ] - [ -0.0007810000000000, 0.0000670600000000, -0.0016890300000000 ] - [ -0.0007284700000000, 0.0000325600000000, -0.0013838900000000 ] - [ -0.0008410300000000, 0.0000859800000000, -0.0014478400000000 ] - [ 0.0002432200000000, 0.0080333300000000, 0.0044036000000000 ] - [ 0.0013415300000000, 0.0006345500000000, 0.0009600800000000 ] - [ 0.0013423700000000, 0.0001507300000000, 0.0009290500000000 ] - [ 0.0013536600000000, 0.0003441300000000, 0.0009352300000000 ] - [ 0.0013763400000000, 0.0004807600000000, 0.0009201500000000 ] - [ 0.0013631600000000, 0.0004850000000000, 0.0009251300000000 ] - [ 0.0013644100000000, 0.0003881800000000, 0.0009238700000000 ] - [ 0.0013558300000000, 0.0003780400000000, 0.0009203300000000 ] - [ -0.0014526400000000, 0.0003810400000000, -0.0009691500000000 ] - [ -0.0009303100000000, 0.0003630900000000, -0.0012615900000000 ] - [ -0.0012931800000000, 0.0003809100000000, -0.0008667200000000 ] - [ -0.0016997200000000, 0.0003637800000000, -0.0006290300000000 ] - [ -0.0013627000000000, 0.0004342400000000, -0.0009071500000000 ] - [ -0.0014329600000000, 0.0004509400000000, -0.0007731200000000 ] - [ -0.0013534000000000, 0.0004350500000000, -0.0009804600000000 ] - [ -0.0012711200000000, 0.0004522500000000, -0.0011299200000000 ] - [ -0.0086769100000000, 0.0113583200000000, -0.0039646200000000 ] - [ -0.0085217900000000, 0.0116192900000000, -0.0040740200000000 ] - [ -0.0049730700000000, 0.0102484300000000, -0.0049369700000000 ] - [ -0.0088961600000000, 0.0119658700000000, -0.0041222300000000 ] - [ -0.0085664900000000, 0.0117019600000000, -0.0041074100000000 ] - [ -0.0085780400000000, 0.0117045500000000, -0.0040892300000000 ] - [ -0.0085974300000000, 0.0118358700000000, -0.0040868300000000 ] - [ -0.0085918200000000, 0.0118312500000000, -0.0041108100000000 ] - [ 0.0081908900000000, 0.0116399300000000, 0.0035413100000000 ] - [ 0.0086417100000000, 0.0118638900000000, 0.0040595500000000 ] - [ 0.0086036300000000, 0.0115842700000000, 0.0041559100000000 ] - [ 0.0085006100000000, 0.0116588100000000, 0.0041167900000000 ] - [ 0.0085704700000000, 0.0118246300000000, 0.0041367900000000 ] - [ 0.0086442800000000, 0.0119438900000000, 0.0041615700000000 ] - [ 0.0085918800000000, 0.0116944700000000, 0.0040530300000000 ] - [ 0.0084697100000000, 0.0115719100000000, 0.0039392400000000 ] - [ 0.0040501300000000, -0.0107746200000000, 0.0032739400000000 ] - [ 0.0076057700000000, -0.0101717400000000, 0.0028097200000000 ] - [ 0.0070937200000000, -0.0107454100000000, 0.0026426200000000 ] - [ 0.0070705700000000, -0.0105352900000000, 0.0026766600000000 ] - [ 0.0071382900000000, -0.0103335400000000, 0.0026572200000000 ] - [ 0.0071262600000000, -0.0103416700000000, 0.0026760300000000 ] - [ 0.0071093500000000, -0.0104501800000000, 0.0026808600000000 ] - [ 0.0071078300000000, -0.0104502000000000, 0.0026669500000000 ] - [ -0.0072276900000000, -0.0105793000000000, -0.0028955800000000 ] - [ -0.0070228500000000, -0.0104744500000000, -0.0027123200000000 ] - [ -0.0067436900000000, -0.0106438300000000, -0.0021911500000000 ] - [ -0.0071843600000000, -0.0103314400000000, -0.0026417200000000 ] - [ -0.0071285100000000, -0.0104368400000000, -0.0026460200000000 ] - [ -0.0069944300000000, -0.0105006000000000, -0.0025252600000000 ] - [ -0.0070873500000000, -0.0103552000000000, -0.0027508900000000 ] - [ -0.0072051400000000, -0.0103206000000000, -0.0028301500000000 ]- atom: 65 displacement: [ -0.0031922256854888, 0.0000000000000000, 0.0094767977277615 ] forces: - [ -0.0009401200000000, 0.0003729600000000, 0.0007055400000000 ] - [ -0.0022051200000000, 0.0002165400000000, 0.0009202300000000 ] - [ -0.0007546000000000, 0.0003532600000000, 0.0001581300000000 ] - [ -0.0007377200000000, 0.0002905800000000, 0.0001064500000000 ] - [ -0.0006480700000000, 0.0003871500000000, -0.0002234100000000 ] - [ -0.0011087200000000, 0.0002600900000000, -0.0009016300000000 ] - [ -0.0007073000000000, 0.0003915400000000, -0.0001638300000000 ] - [ -0.0007459100000000, 0.0004113200000000, -0.0001934900000000 ] - [ -0.0001589000000000, -0.0002711300000000, 0.0008755800000000 ] - [ 0.0010218500000000, 0.0003232900000000, 0.0002078300000000 ] - [ 0.0001820000000000, 0.0007682000000000, 0.0006619000000000 ] - [ 0.0009290700000000, 0.0004372400000000, 0.0002307400000000 ] - [ 0.0008023000000000, 0.0004127900000000, -0.0002647700000000 ] - [ 0.0006902800000000, 0.0004032200000000, -0.0001725200000000 ] - [ 0.0007896100000000, 0.0003407700000000, -0.0002299800000000 ] - [ 0.0007012000000000, 0.0003464600000000, -0.0001590200000000 ] - [ 0.0004678900000000, -0.0000172700000000, 0.0004257000000000 ] - [ 0.0013195100000000, 0.0006652600000000, 0.0058538500000000 ] - [ -0.0002688800000000, 0.0000469400000000, 0.0006829600000000 ] - [ -0.0004619100000000, 0.0000555100000000, 0.0007728100000000 ] - [ -0.0004690200000000, 0.0000584900000000, 0.0003760600000000 ] - [ -0.0002117100000000, 0.0000434600000000, 0.0003768200000000 ] - [ -0.0003746700000000, 0.0000091300000000, 0.0005542600000000 ] - [ -0.0003133600000000, 0.0000134700000000, 0.0005163700000000 ] - [ 0.0003027800000000, -0.0001607200000000, -0.0009616200000000 ] - [ 0.0004166300000000, 0.0000060900000000, -0.0007481200000000 ] - [ 0.0003018500000000, 0.0001809600000000, -0.0008785900000000 ] - [ 0.0004136700000000, 0.0000689100000000, -0.0007357900000000 ] - [ 0.0004932400000000, 0.0008016600000000, -0.0008443400000000 ] - [ 0.0003340100000000, -0.0000258900000000, -0.0004003500000000 ] - [ 0.0003853100000000, -0.0004488700000000, -0.0008944700000000 ] - [ 0.0003288900000000, 0.0000515900000000, -0.0004827000000000 ] - [ -0.0307429600000000, 0.0006961800000000, 0.0237461900000000 ] - [ 0.0000673700000000, -0.0020516400000000, -0.0004440600000000 ] - [ -0.0010008500000000, -0.0022822200000000, -0.0006058700000000 ] - [ -0.0005319200000000, -0.0023308500000000, -0.0006020900000000 ] - [ -0.0006693400000000, -0.0022415200000000, -0.0016420800000000 ] - [ -0.0007357800000000, -0.0022951200000000, -0.0009778300000000 ] - [ -0.0006480700000000, -0.0023049500000000, -0.0009919000000000 ] - [ -0.0007020000000000, -0.0023003900000000, -0.0008882500000000 ] - [ 0.0001825900000000, -0.0029387300000000, 0.0007915300000000 ] - [ 0.0010523500000000, -0.0024352600000000, 0.0003589200000000 ] - [ 0.0000765300000000, -0.0017544900000000, 0.0007631200000000 ] - [ 0.0010652700000000, -0.0021479000000000, 0.0003544200000000 ] - [ 0.0009107000000000, -0.0020333300000000, 0.0007388900000000 ] - [ 0.0005180900000000, -0.0019870700000000, 0.0007008300000000 ] - [ 0.0009090300000000, -0.0024998700000000, 0.0007276800000000 ] - [ 0.0005399700000000, -0.0024891400000000, 0.0006020100000000 ] - [ 0.0009317500000000, 0.0000372200000000, 0.0024290300000000 ] - [ 0.0008753000000000, 0.0000568600000000, 0.0017047100000000 ] - [ 0.0008438400000000, 0.0000652400000000, 0.0017391100000000 ] - [ 0.0008322000000000, 0.0000686000000000, 0.0016477700000000 ] - [ -0.0012985100000000, -0.0002200200000000, 0.0088945500000000 ] - [ 0.0005850600000000, 0.0000403100000000, 0.0012129400000000 ] - [ 0.0008451300000000, 0.0000969300000000, 0.0015153900000000 ] - [ 0.0007481100000000, 0.0000868800000000, 0.0014315100000000 ] - [ -0.0010113200000000, -0.0000097800000000, -0.0015925600000000 ] - [ -0.0006058100000000, -0.0002571800000000, -0.0016609400000000 ] - [ -0.0010577900000000, 0.0001731700000000, -0.0015669300000000 ] - [ -0.0006055500000000, 0.0004188700000000, -0.0015174200000000 ] - [ -0.0006665700000000, 0.0002062300000000, -0.0013124300000000 ] - [ -0.0008476200000000, 0.0001353100000000, -0.0012828100000000 ] - [ -0.0006344100000000, -0.0000215300000000, -0.0013130500000000 ] - [ -0.0008426600000000, 0.0000427700000000, -0.0012945900000000 ] - [ 0.0422202900000000, -0.0031963700000000, -0.0387819800000000 ] - [ 0.0008239200000000, 0.0004022000000000, 0.0009169000000000 ] - [ 0.0015718800000000, 0.0004344000000000, 0.0007026900000000 ] - [ 0.0012960700000000, 0.0004322600000000, 0.0008521900000000 ] - [ 0.0010640500000000, 0.0004544900000000, 0.0013962600000000 ] - [ 0.0013722000000000, 0.0004465300000000, 0.0010724100000000 ] - [ 0.0012823300000000, 0.0004463900000000, 0.0010897100000000 ] - [ 0.0013513200000000, 0.0004457900000000, 0.0010299000000000 ] - [ -0.0011859400000000, 0.0004780800000000, -0.0011859100000000 ] - [ -0.0017435500000000, 0.0008347700000000, -0.0006286300000000 ] - [ -0.0012006200000000, 0.0004324000000000, -0.0011880700000000 ] - [ -0.0016483700000000, -0.0000142100000000, -0.0005958100000000 ] - [ -0.0014956100000000, 0.0003898300000000, -0.0008242500000000 ] - [ -0.0012975800000000, 0.0002226700000000, -0.0007768400000000 ] - [ -0.0014855700000000, 0.0004587900000000, -0.0008245000000000 ] - [ -0.0013297300000000, 0.0006101700000000, -0.0007906900000000 ] - [ -0.0084782000000000, 0.0116845800000000, -0.0042398800000000 ] - [ -0.0086273700000000, 0.0118458000000000, -0.0042180300000000 ] - [ -0.0119755100000000, 0.0140183700000000, -0.0037758600000000 ] - [ -0.0089512900000000, 0.0116389700000000, -0.0045469600000000 ] - [ -0.0085820900000000, 0.0117827300000000, -0.0039674600000000 ] - [ -0.0085741900000000, 0.0117662500000000, -0.0039901100000000 ] - [ -0.0085615000000000, 0.0117028100000000, -0.0038489900000000 ] - [ -0.0085571800000000, 0.0117714900000000, -0.0039202900000000 ] - [ 0.0093090600000000, 0.0123820400000000, 0.0044611000000000 ] - [ 0.0083238900000000, 0.0119571500000000, 0.0042556400000000 ] - [ 0.0086563500000000, 0.0115766000000000, 0.0040350000000000 ] - [ 0.0084318700000000, 0.0116251300000000, 0.0041158200000000 ] - [ 0.0083085700000000, 0.0115765800000000, 0.0042518000000000 ] - [ 0.0088027900000000, 0.0115418200000000, 0.0042090800000000 ] - [ 0.0085255200000000, 0.0118603700000000, 0.0041537000000000 ] - [ 0.0086729000000000, 0.0118807700000000, 0.0041505600000000 ] - [ 0.0031033000000000, -0.0122574700000000, 0.0027349900000000 ] - [ 0.0062569700000000, -0.0103019900000000, 0.0019935000000000 ] - [ 0.0071956400000000, -0.0102171600000000, 0.0025724000000000 ] - [ 0.0070962800000000, -0.0104235300000000, 0.0025625100000000 ] - [ 0.0071607300000000, -0.0103424700000000, 0.0029499700000000 ] - [ 0.0071442600000000, -0.0103965700000000, 0.0028574000000000 ] - [ 0.0071241700000000, -0.0103978100000000, 0.0027959100000000 ] - [ 0.0071235700000000, -0.0103850200000000, 0.0027767600000000 ] - [ -0.0070211900000000, -0.0102161400000000, -0.0026959800000000 ] - [ -0.0072887800000000, -0.0102665500000000, -0.0026636800000000 ] - [ -0.0064592300000000, -0.0109756300000000, -0.0024504900000000 ] - [ -0.0073992200000000, -0.0105876000000000, -0.0025315900000000 ] - [ -0.0071823400000000, -0.0104891500000000, -0.0026053500000000 ] - [ -0.0070170100000000, -0.0104941000000000, -0.0026367500000000 ] - [ -0.0073480300000000, -0.0102202100000000, -0.0025397300000000 ] - [ -0.0069640400000000, -0.0102348100000000, -0.0025447800000000 ]- atom: 65 displacement: [ 0.0031922256854888, 0.0000000000000000, -0.0094767977277615 ] forces: - [ -0.0005386300000000, 0.0003806100000000, -0.0007841300000000 ] - [ 0.0006245100000000, 0.0005230300000000, -0.0009521800000000 ] - [ -0.0007262300000000, 0.0004010800000000, -0.0002420800000000 ] - [ -0.0007436400000000, 0.0004631400000000, -0.0001900700000000 ] - [ -0.0008331300000000, 0.0003670800000000, 0.0001363400000000 ] - [ -0.0003701600000000, 0.0004945400000000, 0.0008163600000000 ] - [ -0.0007737800000000, 0.0003628500000000, 0.0000777300000000 ] - [ -0.0007350200000000, 0.0003430300000000, 0.0001067100000000 ] - [ 0.0016324300000000, 0.0010200900000000, -0.0007815800000000 ] - [ 0.0004600300000000, 0.0004309000000000, -0.0001197400000000 ] - [ 0.0012959500000000, -0.0000179200000000, -0.0005701600000000 ] - [ 0.0005523900000000, 0.0003171900000000, -0.0001428200000000 ] - [ 0.0006781900000000, 0.0003408200000000, 0.0003490100000000 ] - [ 0.0007900800000000, 0.0003510400000000, 0.0002568600000000 ] - [ 0.0006909200000000, 0.0004136800000000, 0.0003146800000000 ] - [ 0.0007791000000000, 0.0004077900000000, 0.0002440600000000 ] - [ -0.0011713600000000, 0.0000860200000000, 0.0008674300000000 ] - [ -0.0021193200000000, -0.0006184700000000, -0.0046568600000000 ] - [ -0.0004377900000000, 0.0000223300000000, 0.0006130600000000 ] - [ -0.0002460100000000, 0.0000140100000000, 0.0005239900000000 ] - [ -0.0002394500000000, 0.0000108100000000, 0.0009193700000000 ] - [ -0.0004938500000000, 0.0000256200000000, 0.0009176800000000 ] - [ -0.0003326700000000, 0.0000598800000000, 0.0007422100000000 ] - [ -0.0003936400000000, 0.0000551500000000, 0.0007793300000000 ] - [ 0.0004026100000000, 0.0002276700000000, -0.0003359900000000 ] - [ 0.0002909600000000, 0.0000627000000000, -0.0005481200000000 ] - [ 0.0004038300000000, -0.0001107300000000, -0.0004181800000000 ] - [ 0.0002937900000000, 0.0000008500000000, -0.0005602900000000 ] - [ 0.0002133300000000, -0.0007317400000000, -0.0004554500000000 ] - [ 0.0003720800000000, 0.0000952600000000, -0.0008956400000000 ] - [ 0.0003214800000000, 0.0005164200000000, -0.0004046800000000 ] - [ 0.0003774700000000, 0.0000175800000000, -0.0008132400000000 ] - [ 0.0309295800000000, -0.0054364100000000, -0.0261253800000000 ] - [ -0.0014342200000000, -0.0025324800000000, -0.0010709800000000 ] - [ -0.0003686200000000, -0.0022996700000000, -0.0009096400000000 ] - [ -0.0008350900000000, -0.0022511400000000, -0.0009095100000000 ] - [ -0.0006879600000000, -0.0023420000000000, 0.0001143600000000 ] - [ -0.0006282700000000, -0.0022880000000000, -0.0005364000000000 ] - [ -0.0007154400000000, -0.0022778400000000, -0.0005236100000000 ] - [ -0.0006612600000000, -0.0022841200000000, -0.0006304800000000 ] - [ 0.0011839800000000, -0.0016474900000000, 0.0007214700000000 ] - [ 0.0003154300000000, -0.0021478300000000, 0.0011538000000000 ] - [ 0.0012877200000000, -0.0028230500000000, 0.0007512200000000 ] - [ 0.0003022600000000, -0.0024285600000000, 0.0011593200000000 ] - [ 0.0004572200000000, -0.0025472500000000, 0.0007750000000000 ] - [ 0.0008464800000000, -0.0025954200000000, 0.0008120000000000 ] - [ 0.0004610500000000, -0.0020809300000000, 0.0007861200000000 ] - [ 0.0008236800000000, -0.0020910100000000, 0.0009103300000000 ] - [ 0.0006976900000000, 0.0001096300000000, 0.0006982600000000 ] - [ 0.0007510200000000, 0.0000900200000000, 0.0014119300000000 ] - [ 0.0007839000000000, 0.0000830600000000, 0.0013805600000000 ] - [ 0.0007963600000000, 0.0000784000000000, 0.0014769200000000 ] - [ 0.0029557800000000, 0.0003730700000000, -0.0058874900000000 ] - [ 0.0010424600000000, 0.0001070300000000, 0.0019095200000000 ] - [ 0.0007837500000000, 0.0000493200000000, 0.0016067500000000 ] - [ 0.0008778900000000, 0.0000604200000000, 0.0016862000000000 ] - [ -0.0006187300000000, 0.0001554600000000, -0.0015333400000000 ] - [ -0.0010210800000000, 0.0004033600000000, -0.0014593300000000 ] - [ -0.0005717900000000, -0.0000258500000000, -0.0015526600000000 ] - [ -0.0010223600000000, -0.0002706100000000, -0.0015990800000000 ] - [ -0.0009590900000000, -0.0000572900000000, -0.0018015500000000 ] - [ -0.0007804900000000, 0.0000122400000000, -0.0018351100000000 ] - [ -0.0009936700000000, 0.0001675700000000, -0.0018089500000000 ] - [ -0.0007865100000000, 0.0001042500000000, -0.0018261200000000 ] - [ -0.0409185400000000, 0.0042570900000000, 0.0416339700000000 ] - [ 0.0018981900000000, 0.0004663200000000, 0.0009506700000000 ] - [ 0.0011502900000000, 0.0004342400000000, 0.0011663500000000 ] - [ 0.0014267000000000, 0.0004360800000000, 0.0010160200000000 ] - [ 0.0016562300000000, 0.0004149600000000, 0.0004763200000000 ] - [ 0.0013461500000000, 0.0004223200000000, 0.0008000100000000 ] - [ 0.0014391900000000, 0.0004218800000000, 0.0007813400000000 ] - [ 0.0013727100000000, 0.0004226300000000, 0.0008382000000000 ] - [ -0.0015349400000000, 0.0003910500000000, -0.0006865400000000 ] - [ -0.0009790300000000, 0.0000378200000000, -0.0012407200000000 ] - [ -0.0015237600000000, 0.0004358700000000, -0.0006811200000000 ] - [ -0.0010725300000000, 0.0008802700000000, -0.0012737200000000 ] - [ -0.0012303200000000, 0.0004786600000000, -0.0010406000000000 ] - [ -0.0014270600000000, 0.0006464200000000, -0.0010883000000000 ] - [ -0.0012343200000000, 0.0004104900000000, -0.0010451000000000 ] - [ -0.0013909500000000, 0.0002585700000000, -0.0010783100000000 ] - [ -0.0086847500000000, 0.0118443300000000, -0.0039402300000000 ] - [ -0.0085363300000000, 0.0116839700000000, -0.0039636000000000 ] - [ -0.0051751000000000, 0.0095052000000000, -0.0043960700000000 ] - [ -0.0082120800000000, 0.0118933700000000, -0.0036361800000000 ] - [ -0.0085823100000000, 0.0117486000000000, -0.0042101800000000 ] - [ -0.0085915800000000, 0.0117667800000000, -0.0041906400000000 ] - [ -0.0086015700000000, 0.0118284500000000, -0.0043291600000000 ] - [ -0.0086066200000000, 0.0117582400000000, -0.0042607800000000 ] - [ 0.0078597300000000, 0.0111525900000000, 0.0037212500000000 ] - [ 0.0088368700000000, 0.0115749200000000, 0.0039253300000000 ] - [ 0.0085077500000000, 0.0119553600000000, 0.0041438400000000 ] - [ 0.0087284900000000, 0.0119027600000000, 0.0040626900000000 ] - [ 0.0088561300000000, 0.0119560800000000, 0.0039319500000000 ] - [ 0.0083614100000000, 0.0119901400000000, 0.0039747400000000 ] - [ 0.0086352900000000, 0.0116659700000000, 0.0040276700000000 ] - [ 0.0084894200000000, 0.0116483000000000, 0.0040304100000000 ] - [ 0.0111502000000000, -0.0085232300000000, 0.0026358900000000 ] - [ 0.0079856800000000, -0.0104859700000000, 0.0033639800000000 ] - [ 0.0070428700000000, -0.0105675300000000, 0.0027908900000000 ] - [ 0.0071405900000000, -0.0103632500000000, 0.0027988600000000 ] - [ 0.0070779400000000, -0.0104437300000000, 0.0024155900000000 ] - [ 0.0070933900000000, -0.0103899000000000, 0.0025047700000000 ] - [ 0.0071126500000000, -0.0103895500000000, 0.0025678200000000 ] - [ 0.0071121300000000, -0.0104029800000000, 0.0025838600000000 ] - [ -0.0072185000000000, -0.0105678800000000, -0.0026688500000000 ] - [ -0.0069498100000000, -0.0105199300000000, -0.0026988400000000 ] - [ -0.0077718100000000, -0.0098184800000000, -0.0029105000000000 ] - [ -0.0068396500000000, -0.0102033500000000, -0.0028300000000000 ] - [ -0.0070515500000000, -0.0103017900000000, -0.0027529300000000 ] - [ -0.0072190000000000, -0.0102944700000000, -0.0027229600000000 ] - [ -0.0068919000000000, -0.0105638100000000, -0.0028204300000000 ] - [ -0.0072721300000000, -0.0105531000000000, -0.0028143500000000 ]- atom: 81 displacement: [ 0.0099999848308734, 0.0000000000000000, -0.0000174178730434 ] forces: - [ -0.0007107200000000, 0.0004650200000000, -0.0001209600000000 ] - [ -0.0007867100000000, 0.0003937100000000, -0.0000434800000000 ] - [ 0.0000032100000000, 0.0005730800000000, 0.0001067600000000 ] - [ -0.0013305100000000, 0.0002427600000000, 0.0002427100000000 ] - [ -0.0007735100000000, 0.0004197500000000, 0.0000045500000000 ] - [ -0.0007056300000000, 0.0003871700000000, -0.0000762800000000 ] - [ -0.0008046600000000, 0.0003078200000000, 0.0000938400000000 ] - [ -0.0008334300000000, 0.0003006500000000, -0.0003837900000000 ] - [ 0.0033343000000000, 0.0018292100000000, -0.0011198900000000 ] - [ 0.0004080700000000, 0.0005232200000000, -0.0001030200000000 ] - [ 0.0010726300000000, 0.0008421600000000, 0.0001149400000000 ] - [ 0.0006286500000000, 0.0002426000000000, 0.0000077200000000 ] - [ 0.0008508300000000, 0.0004055500000000, 0.0001355100000000 ] - [ 0.0006396500000000, 0.0003763000000000, -0.0000150400000000 ] - [ 0.0008125200000000, 0.0003783300000000, 0.0000646100000000 ] - [ 0.0006916000000000, 0.0003849900000000, -0.0000046000000000 ] - [ -0.0003543100000000, 0.0001510700000000, 0.0006776100000000 ] - [ -0.0004054100000000, 0.0000009900000000, 0.0006719200000000 ] - [ 0.0010987500000000, 0.0008251700000000, -0.0000443000000000 ] - [ -0.0009703200000000, 0.0000439500000000, 0.0003196400000000 ] - [ -0.0003472300000000, 0.0000500200000000, 0.0006530700000000 ] - [ -0.0003584200000000, 0.0000453300000000, 0.0006413500000000 ] - [ -0.0003023600000000, 0.0000248200000000, 0.0006721100000000 ] - [ -0.0003914300000000, 0.0000260800000000, 0.0006290200000000 ] - [ 0.0003835600000000, 0.0000062800000000, -0.0005743600000000 ] - [ 0.0002628400000000, 0.0000521600000000, -0.0007807000000000 ] - [ 0.0003802400000000, 0.0000599600000000, -0.0005922300000000 ] - [ 0.0003281300000000, 0.0000149900000000, -0.0006795900000000 ] - [ 0.0011404500000000, 0.0007654400000000, 0.0003828900000000 ] - [ -0.0000395500000000, 0.0000493900000000, -0.0006097100000000 ] - [ 0.0006205100000000, 0.0002627200000000, -0.0005640800000000 ] - [ 0.0002162100000000, 0.0000166900000000, -0.0006436500000000 ] - [ -0.0001380200000000, -0.0020617700000000, -0.0006125100000000 ] - [ -0.0008690000000000, -0.0022606000000000, -0.0007973200000000 ] - [ 0.0149455300000000, -0.0214572500000000, 0.0038449800000000 ] - [ -0.0015632900000000, -0.0023257800000000, -0.0005797800000000 ] - [ -0.0006411300000000, -0.0022678700000000, -0.0007230800000000 ] - [ -0.0007257400000000, -0.0022795900000000, -0.0008235600000000 ] - [ -0.0005783200000000, -0.0023415400000000, -0.0006464800000000 ] - [ -0.0007619800000000, -0.0022809200000000, -0.0009201000000000 ] - [ 0.0013341000000000, -0.0023795900000000, 0.0004768400000000 ] - [ 0.0004051900000000, -0.0022745900000000, 0.0008604700000000 ] - [ 0.0008054700000000, -0.0022269200000000, 0.0007180400000000 ] - [ 0.0005118600000000, -0.0023275000000000, 0.0008281900000000 ] - [ 0.0006872900000000, -0.0020789500000000, 0.0014670800000000 ] - [ 0.0006162700000000, -0.0023671300000000, -0.0000791600000000 ] - [ 0.0006304000000000, -0.0023730700000000, 0.0008262400000000 ] - [ 0.0005944800000000, -0.0021462500000000, 0.0006300200000000 ] - [ 0.0007999300000000, 0.0000704000000000, 0.0015242000000000 ] - [ 0.0008283700000000, 0.0000454300000000, 0.0016302000000000 ] - [ 0.0007880700000000, 0.0000827100000000, 0.0014301800000000 ] - [ 0.0008644700000000, 0.0000916800000000, 0.0017659700000000 ] - [ 0.0006699500000000, 0.0000641400000000, 0.0014676100000000 ] - [ 0.0009054200000000, 0.0000124200000000, 0.0015757700000000 ] - [ 0.0014466200000000, -0.0021307700000000, 0.0042729800000000 ] - [ 0.0012011600000000, 0.0001703300000000, 0.0015054200000000 ] - [ -0.0000180800000000, -0.0004744600000000, -0.0022059600000000 ] - [ -0.0000137300000000, 0.0005545500000000, -0.0005051900000000 ] - [ -0.0008052500000000, 0.0001198900000000, -0.0015975000000000 ] - [ -0.0007717000000000, -0.0000579800000000, -0.0014803800000000 ] - [ -0.0009010500000000, 0.0001039500000000, -0.0014847900000000 ] - [ -0.0007810000000000, 0.0000726300000000, -0.0015922500000000 ] - [ -0.0008380300000000, 0.0000623900000000, -0.0015687300000000 ] - [ -0.0007928000000000, 0.0000717500000000, -0.0015802000000000 ] - [ 0.0012225200000000, 0.0005305500000000, 0.0009952500000000 ] - [ 0.0014620100000000, 0.0003743600000000, 0.0009209400000000 ] - [ 0.0059465900000000, -0.0031509800000000, -0.0010870600000000 ] - [ 0.0022425200000000, 0.0007492500000000, 0.0008402600000000 ] - [ 0.0013303200000000, 0.0004189800000000, 0.0009243500000000 ] - [ 0.0013859500000000, 0.0004302200000000, 0.0009525200000000 ] - [ 0.0012980400000000, 0.0004496300000000, 0.0009335600000000 ] - [ 0.0013851700000000, 0.0004451600000000, 0.0009694800000000 ] - [ -0.0013613200000000, 0.0000416800000000, -0.0001652000000000 ] - [ -0.0011259800000000, 0.0004942600000000, -0.0011257600000000 ] - [ -0.0014297600000000, 0.0004558100000000, -0.0008790800000000 ] - [ -0.0012222800000000, 0.0003551200000000, -0.0010456600000000 ] - [ -0.0011580400000000, 0.0004218500000000, -0.0011550000000000 ] - [ -0.0015352200000000, 0.0004968700000000, -0.0007588400000000 ] - [ -0.0013041700000000, 0.0004456500000000, -0.0009741500000000 ] - [ -0.0013886800000000, 0.0003239500000000, -0.0008484700000000 ] - [ -0.0348781800000000, 0.0330237900000000, -0.0088698500000000 ] - [ -0.0081992100000000, 0.0117452900000000, -0.0040670300000000 ] - [ -0.0086667000000000, 0.0116156400000000, -0.0041207000000000 ] - [ -0.0085001700000000, 0.0117280300000000, -0.0040836700000000 ] - [ -0.0086133100000000, 0.0118080100000000, -0.0041658100000000 ] - [ -0.0085444200000000, 0.0117631500000000, -0.0040160600000000 ] - [ -0.0085918200000000, 0.0117563500000000, -0.0041091100000000 ] - [ -0.0085639300000000, 0.0117454900000000, -0.0040613500000000 ] - [ 0.0084021500000000, 0.0117740100000000, 0.0040536000000000 ] - [ 0.0086807000000000, 0.0117744300000000, 0.0041024300000000 ] - [ 0.0084025500000000, 0.0117678800000000, 0.0040789900000000 ] - [ 0.0086790400000000, 0.0117862500000000, 0.0040962900000000 ] - [ 0.0084945900000000, 0.0116187200000000, 0.0039605500000000 ] - [ 0.0087198600000000, 0.0119313000000000, 0.0042641500000000 ] - [ 0.0084935900000000, 0.0119348400000000, 0.0039282200000000 ] - [ 0.0087192200000000, 0.0116644600000000, 0.0041663100000000 ] - [ 0.0063822800000000, -0.0112630500000000, 0.0026313700000000 ] - [ 0.0072509600000000, -0.0103868400000000, 0.0026889100000000 ] - [ 0.0057520300000000, -0.0097492700000000, 0.0028262000000000 ] - [ 0.0076622900000000, -0.0102958200000000, 0.0027466100000000 ] - [ 0.0071008900000000, -0.0104137000000000, 0.0026454800000000 ] - [ 0.0071366800000000, -0.0103940400000000, 0.0027224900000000 ] - [ 0.0070867100000000, -0.0103960300000000, 0.0026334600000000 ] - [ 0.0071676200000000, -0.0103726500000000, 0.0027539000000000 ] - [ -0.0074393000000000, -0.0103494100000000, -0.0029931000000000 ] - [ -0.0069468900000000, -0.0104033200000000, -0.0026600500000000 ] - [ -0.0071699400000000, -0.0104196300000000, -0.0026946900000000 ] - [ -0.0070582000000000, -0.0104099700000000, -0.0026728900000000 ] - [ -0.0071520200000000, -0.0104997400000000, -0.0031297100000000 ] - [ -0.0069311600000000, -0.0104146000000000, -0.0024906900000000 ] - [ -0.0071617100000000, -0.0103872800000000, -0.0027050700000000 ] - [ -0.0070552800000000, -0.0104417400000000, -0.0026460700000000 ]- atom: 81 displacement: [ -0.0099999848308734, 0.0000000000000000, 0.0000174178730434 ] forces: - [ -0.0007695400000000, 0.0002900700000000, 0.0000360000000000 ] - [ -0.0006942100000000, 0.0003603800000000, -0.0000424700000000 ] - [ -0.0014798500000000, 0.0001838600000000, -0.0001814300000000 ] - [ -0.0001505500000000, 0.0005117000000000, -0.0003288200000000 ] - [ -0.0007067600000000, 0.0003345600000000, -0.0000904000000000 ] - [ -0.0007753000000000, 0.0003668400000000, -0.0000093500000000 ] - [ -0.0006755600000000, 0.0004459400000000, -0.0001787300000000 ] - [ -0.0006481500000000, 0.0004529800000000, 0.0002952700000000 ] - [ -0.0019106500000000, -0.0011432500000000, 0.0012582100000000 ] - [ 0.0010702900000000, 0.0002323100000000, 0.0001882500000000 ] - [ 0.0004041600000000, -0.0000865500000000, -0.0000268200000000 ] - [ 0.0008525400000000, 0.0005102800000000, 0.0000783800000000 ] - [ 0.0006299200000000, 0.0003486400000000, -0.0000496600000000 ] - [ 0.0008403100000000, 0.0003778700000000, 0.0001008100000000 ] - [ 0.0006679700000000, 0.0003755800000000, 0.0000214400000000 ] - [ 0.0007885700000000, 0.0003691300000000, 0.0000906900000000 ] - [ -0.0003514500000000, -0.0000811700000000, 0.0006188000000000 ] - [ -0.0003016700000000, 0.0000682800000000, 0.0006244900000000 ] - [ -0.0017473600000000, -0.0007075000000000, 0.0012903800000000 ] - [ 0.0002598900000000, 0.0000243800000000, 0.0009781400000000 ] - [ -0.0003596900000000, 0.0000193500000000, 0.0006433800000000 ] - [ -0.0003484400000000, 0.0000235300000000, 0.0006546000000000 ] - [ -0.0004040700000000, 0.0000438800000000, 0.0006250200000000 ] - [ -0.0003154900000000, 0.0000423300000000, 0.0006670600000000 ] - [ 0.0003229800000000, 0.0000624300000000, -0.0007221500000000 ] - [ 0.0004435300000000, 0.0000170500000000, -0.0005168300000000 ] - [ 0.0003260600000000, 0.0000088900000000, -0.0007040400000000 ] - [ 0.0003789800000000, 0.0000540000000000, -0.0006166000000000 ] - [ -0.0004209200000000, -0.0006908400000000, -0.0016697200000000 ] - [ 0.0007447100000000, 0.0000199500000000, -0.0006859300000000 ] - [ 0.0000863700000000, -0.0001904600000000, -0.0007355500000000 ] - [ 0.0004902300000000, 0.0000519200000000, -0.0006522800000000 ] - [ -0.0012296800000000, -0.0025159400000000, -0.0009006800000000 ] - [ -0.0004999200000000, -0.0023215800000000, -0.0007167700000000 ] - [ -0.0164431800000000, 0.0174780000000000, -0.0054942200000000 ] - [ 0.0001910000000000, -0.0022558700000000, -0.0009300100000000 ] - [ -0.0007131900000000, -0.0023160800000000, -0.0007980900000000 ] - [ -0.0006409600000000, -0.0023027900000000, -0.0006890200000000 ] - [ -0.0007842000000000, -0.0022418300000000, -0.0008690600000000 ] - [ -0.0006044800000000, -0.0023025400000000, -0.0005953600000000 ] - [ 0.0000399000000000, -0.0022041600000000, 0.0010332300000000 ] - [ 0.0009610200000000, -0.0023062500000000, 0.0006531600000000 ] - [ 0.0005624300000000, -0.0023536800000000, 0.0007962500000000 ] - [ 0.0008544500000000, -0.0022515700000000, 0.0006865600000000 ] - [ 0.0006811200000000, -0.0025009900000000, 0.0000545100000000 ] - [ 0.0007470500000000, -0.0022161700000000, 0.0015971200000000 ] - [ 0.0007375100000000, -0.0022083400000000, 0.0006898400000000 ] - [ 0.0007697700000000, -0.0024329000000000, 0.0008853600000000 ] - [ 0.0008282000000000, 0.0000763200000000, 0.0015983900000000 ] - [ 0.0007987800000000, 0.0001012300000000, 0.0014868700000000 ] - [ 0.0008399800000000, 0.0000655400000000, 0.0016896300000000 ] - [ 0.0007639500000000, 0.0000559400000000, 0.0013545000000000 ] - [ 0.0009590000000000, 0.0000835600000000, 0.0016542500000000 ] - [ 0.0007231900000000, 0.0001342300000000, 0.0015454500000000 ] - [ 0.0001926800000000, 0.0022813600000000, -0.0011571700000000 ] - [ 0.0004278500000000, -0.0000223500000000, 0.0016113800000000 ] - [ -0.0015975900000000, 0.0006127100000000, -0.0009318000000000 ] - [ -0.0016268400000000, -0.0004134900000000, -0.0026289400000000 ] - [ -0.0008244300000000, 0.0000267300000000, -0.0015243100000000 ] - [ -0.0008556200000000, 0.0002040300000000, -0.0016385400000000 ] - [ -0.0007262100000000, 0.0000440000000000, -0.0016298700000000 ] - [ -0.0008469900000000, 0.0000742300000000, -0.0015268600000000 ] - [ -0.0007904100000000, 0.0000844900000000, -0.0015523200000000 ] - [ -0.0008361100000000, 0.0000758000000000, -0.0015408600000000 ] - [ 0.0015015200000000, 0.0003370100000000, 0.0008733400000000 ] - [ 0.0012616800000000, 0.0004929900000000, 0.0009483800000000 ] - [ -0.0032727900000000, 0.0040590600000000, 0.0029856500000000 ] - [ 0.0004865000000000, 0.0001226800000000, 0.0010297500000000 ] - [ 0.0013927600000000, 0.0004498600000000, 0.0009450700000000 ] - [ 0.0013343100000000, 0.0004379600000000, 0.0009189600000000 ] - [ 0.0014246800000000, 0.0004185800000000, 0.0009366900000000 ] - [ 0.0013367500000000, 0.0004234000000000, 0.0009007900000000 ] - [ -0.0013599700000000, 0.0008231000000000, -0.0016964600000000 ] - [ -0.0015951500000000, 0.0003739200000000, -0.0007448600000000 ] - [ -0.0012933400000000, 0.0004118900000000, -0.0009916800000000 ] - [ -0.0014972500000000, 0.0005145700000000, -0.0008261700000000 ] - [ -0.0015673900000000, 0.0004464000000000, -0.0007131000000000 ] - [ -0.0011881500000000, 0.0003719500000000, -0.0011080500000000 ] - [ -0.0014163500000000, 0.0004234800000000, -0.0008962400000000 ] - [ -0.0013304200000000, 0.0005443900000000, -0.0010226400000000 ] - [ 0.0178813900000000, -0.0100928800000000, 0.0008039800000000 ] - [ -0.0089623300000000, 0.0117844500000000, -0.0041121400000000 ] - [ -0.0084938700000000, 0.0119080900000000, -0.0040566200000000 ] - [ -0.0086636300000000, 0.0118030900000000, -0.0040953100000000 ] - [ -0.0085514200000000, 0.0117238600000000, -0.0040123300000000 ] - [ -0.0086192500000000, 0.0117674900000000, -0.0041630800000000 ] - [ -0.0085730600000000, 0.0117776200000000, -0.0040706100000000 ] - [ -0.0085989000000000, 0.0117841300000000, -0.0041185400000000 ] - [ 0.0087596700000000, 0.0117552200000000, 0.0041256700000000 ] - [ 0.0084829900000000, 0.0117554800000000, 0.0040760700000000 ] - [ 0.0087604300000000, 0.0117633000000000, 0.0040981200000000 ] - [ 0.0084824900000000, 0.0117431100000000, 0.0040809000000000 ] - [ 0.0086697400000000, 0.0119142100000000, 0.0042195700000000 ] - [ 0.0084445300000000, 0.0116005200000000, 0.0039154700000000 ] - [ 0.0086673900000000, 0.0115948500000000, 0.0042508200000000 ] - [ 0.0084438900000000, 0.0118630300000000, 0.0040126700000000 ] - [ 0.0078426000000000, -0.0095137700000000, 0.0027293000000000 ] - [ 0.0069881000000000, -0.0104001200000000, 0.0026741300000000 ] - [ 0.0084667200000000, -0.0110778500000000, 0.0025312700000000 ] - [ 0.0065778900000000, -0.0104892400000000, 0.0026169700000000 ] - [ 0.0071355300000000, -0.0103752700000000, 0.0027178200000000 ] - [ 0.0071024700000000, -0.0103920700000000, 0.0026409000000000 ] - [ 0.0071498000000000, -0.0103918300000000, 0.0027296500000000 ] - [ 0.0070710300000000, -0.0104130300000000, 0.0026086200000000 ] - [ -0.0068010100000000, -0.0104344400000000, -0.0023728800000000 ] - [ -0.0072905600000000, -0.0103837900000000, -0.0027038300000000 ] - [ -0.0070679800000000, -0.0103682500000000, -0.0026692400000000 ] - [ -0.0071790800000000, -0.0103773200000000, -0.0026918000000000 ] - [ -0.0070838400000000, -0.0102911500000000, -0.0022322000000000 ] - [ -0.0073048000000000, -0.0103726100000000, -0.0028719400000000 ] - [ -0.0070776600000000, -0.0103981400000000, -0.0026575400000000 ] - [ -0.0071815600000000, -0.0103459400000000, -0.0027161000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006583600000000, -0.0000614700000000, 0.0001646200000000 ] - [ -0.0008012000000000, 0.0002368800000000, 0.0000157400000000 ] - [ -0.0000997600000000, 0.0025469900000000, 0.0012800500000000 ] - [ -0.0003963100000000, 0.0006288500000000, -0.0003285000000000 ] - [ -0.0007162000000000, 0.0002248400000000, -0.0000699800000000 ] - [ -0.0007619900000000, 0.0002057000000000, -0.0001101700000000 ] - [ -0.0007312900000000, 0.0005561600000000, -0.0000060900000000 ] - [ -0.0005819200000000, 0.0006674700000000, 0.0003582500000000 ] - [ 0.0014985400000000, 0.0013838700000000, -0.0002935500000000 ] - [ 0.0010246200000000, 0.0004203300000000, 0.0001107700000000 ] - [ 0.0011686400000000, -0.0003692700000000, -0.0003391700000000 ] - [ 0.0006149100000000, 0.0002384400000000, -0.0000184700000000 ] - [ 0.0007505700000000, 0.0004014700000000, -0.0000796600000000 ] - [ 0.0007716900000000, 0.0003948400000000, 0.0000185700000000 ] - [ 0.0007073200000000, 0.0003211800000000, 0.0001371600000000 ] - [ 0.0007441700000000, 0.0003445400000000, 0.0000982900000000 ] - [ -0.0001894800000000, -0.0003929900000000, 0.0005065500000000 ] - [ -0.0004388700000000, -0.0002112700000000, 0.0006022100000000 ] - [ 0.0009391800000000, 0.0023668700000000, -0.0003736500000000 ] - [ 0.0000728700000000, 0.0004771700000000, 0.0008544200000000 ] - [ -0.0003514000000000, -0.0001128300000000, 0.0006880100000000 ] - [ -0.0003547100000000, -0.0000413500000000, 0.0006438700000000 ] - [ -0.0003415000000000, 0.0002236400000000, 0.0006483800000000 ] - [ -0.0003440700000000, 0.0001139200000000, 0.0006522100000000 ] - [ 0.0002638200000000, 0.0000520300000000, -0.0005480700000000 ] - [ 0.0004600500000000, 0.0000470500000000, -0.0005142400000000 ] - [ 0.0003920600000000, -0.0000273000000000, -0.0007326300000000 ] - [ 0.0003172400000000, 0.0000113000000000, -0.0007170700000000 ] - [ 0.0007390100000000, 0.0015965200000000, 0.0008636700000000 ] - [ 0.0004002500000000, 0.0000817500000000, -0.0006556300000000 ] - [ 0.0003956300000000, -0.0006888400000000, -0.0000634400000000 ] - [ 0.0003647700000000, -0.0000545700000000, -0.0006249400000000 ] - [ -0.0012072700000000, -0.0037265600000000, -0.0009607500000000 ] - [ -0.0005640300000000, -0.0025294700000000, -0.0008061200000000 ] - [ -0.0220767800000000, 0.0334083800000000, -0.0084932500000000 ] - [ -0.0007904600000000, -0.0019735200000000, -0.0005905400000000 ] - [ -0.0006650600000000, -0.0024135000000000, -0.0007535100000000 ] - [ -0.0006503000000000, -0.0024140900000000, -0.0007013500000000 ] - [ -0.0007765600000000, -0.0021465900000000, -0.0007943200000000 ] - [ -0.0006823000000000, -0.0021586100000000, -0.0008174000000000 ] - [ 0.0004504100000000, -0.0022333600000000, 0.0012671400000000 ] - [ 0.0005550700000000, -0.0022546700000000, 0.0008502800000000 ] - [ 0.0007713600000000, -0.0025671800000000, 0.0005381100000000 ] - [ 0.0007901100000000, -0.0023475700000000, 0.0006672800000000 ] - [ 0.0007154600000000, -0.0021875600000000, 0.0002409600000000 ] - [ 0.0004566200000000, -0.0021906800000000, 0.0000499300000000 ] - [ 0.0006528300000000, -0.0025216800000000, 0.0009468500000000 ] - [ 0.0008685600000000, -0.0025354900000000, 0.0009590300000000 ] - [ 0.0008320700000000, 0.0001328700000000, 0.0015431200000000 ] - [ 0.0007884900000000, 0.0001611800000000, 0.0014900500000000 ] - [ 0.0008326800000000, 0.0000066100000000, 0.0016330400000000 ] - [ 0.0008344800000000, -0.0000116500000000, 0.0016705900000000 ] - [ 0.0009763600000000, 0.0004677500000000, 0.0017073400000000 ] - [ 0.0007814500000000, 0.0001947100000000, 0.0015705500000000 ] - [ -0.0014379100000000, 0.0017402800000000, -0.0017294200000000 ] - [ 0.0008828700000000, -0.0000360100000000, 0.0014584500000000 ] - [ -0.0014170100000000, 0.0001412400000000, -0.0011158800000000 ] - [ 0.0000718500000000, -0.0000034400000000, -0.0007002100000000 ] - [ -0.0007019000000000, 0.0002346000000000, -0.0017039600000000 ] - [ -0.0009881800000000, 0.0003199900000000, -0.0017136000000000 ] - [ -0.0008229800000000, 0.0000223500000000, -0.0017712600000000 ] - [ -0.0007954600000000, 0.0000410500000000, -0.0015972000000000 ] - [ -0.0008005200000000, 0.0001418200000000, -0.0014350300000000 ] - [ -0.0008237200000000, 0.0001071900000000, -0.0015176200000000 ] - [ 0.0015576000000000, 0.0008404600000000, 0.0009196200000000 ] - [ 0.0012215100000000, 0.0005784100000000, 0.0009726000000000 ] - [ -0.0024281500000000, 0.0019533800000000, 0.0020440500000000 ] - [ 0.0016497800000000, 0.0002346900000000, 0.0008991300000000 ] - [ 0.0013655800000000, 0.0004976000000000, 0.0009543200000000 ] - [ 0.0013569800000000, 0.0004949200000000, 0.0009347600000000 ] - [ 0.0014156600000000, 0.0003642500000000, 0.0008883300000000 ] - [ 0.0013414000000000, 0.0003670900000000, 0.0009357100000000 ] - [ -0.0016147000000000, 0.0005594600000000, -0.0016683000000000 ] - [ -0.0011385000000000, 0.0003356600000000, -0.0010624000000000 ] - [ -0.0013514400000000, 0.0006145500000000, -0.0007303400000000 ] - [ -0.0014902300000000, 0.0005395300000000, -0.0008326300000000 ] - [ -0.0014765200000000, 0.0003762200000000, -0.0007715500000000 ] - [ -0.0012297000000000, 0.0002552400000000, -0.0006555800000000 ] - [ -0.0013033700000000, 0.0005034500000000, -0.0010196000000000 ] - [ -0.0014102800000000, 0.0006250500000000, -0.0010753200000000 ] - [ 0.0135462700000000, -0.0480521300000000, 0.0034287800000000 ] - [ -0.0086019600000000, 0.0114685000000000, -0.0041319900000000 ] - [ -0.0087294000000000, 0.0130903100000000, -0.0041320500000000 ] - [ -0.0086197300000000, 0.0119647700000000, -0.0040835300000000 ] - [ -0.0085406200000000, 0.0116514900000000, -0.0040742500000000 ] - [ -0.0085834600000000, 0.0116437300000000, -0.0040970200000000 ] - [ -0.0085931000000000, 0.0118599700000000, -0.0040962000000000 ] - [ -0.0086018100000000, 0.0118666200000000, -0.0041084300000000 ] - [ 0.0085790700000000, 0.0118671000000000, 0.0038151100000000 ] - [ 0.0085608500000000, 0.0117838600000000, 0.0040563500000000 ] - [ 0.0085736500000000, 0.0118676500000000, 0.0043838000000000 ] - [ 0.0085726900000000, 0.0117834000000000, 0.0041443800000000 ] - [ 0.0084147500000000, 0.0118678100000000, 0.0043057300000000 ] - [ 0.0086811600000000, 0.0118799500000000, 0.0042352800000000 ] - [ 0.0087276000000000, 0.0118630600000000, 0.0038889700000000 ] - [ 0.0084151300000000, 0.0118780200000000, 0.0039834000000000 ] - [ 0.0070550700000000, -0.0059148600000000, 0.0026518500000000 ] - [ 0.0071394000000000, -0.0103116800000000, 0.0026802700000000 ] - [ 0.0082719000000000, -0.0001592900000000, 0.0030761200000000 ] - [ 0.0069320300000000, -0.0103910900000000, 0.0026049500000000 ] - [ 0.0071377400000000, -0.0103383300000000, 0.0026946200000000 ] - [ 0.0071206800000000, -0.0103427600000000, 0.0026825200000000 ] - [ 0.0071268200000000, -0.0104406900000000, 0.0026765300000000 ] - [ 0.0070983200000000, -0.0104284100000000, 0.0026536900000000 ] - [ -0.0070816800000000, -0.0107437400000000, -0.0030664100000000 ] - [ -0.0071385700000000, -0.0105217600000000, -0.0026802800000000 ] - [ -0.0071481800000000, -0.0101771200000000, -0.0026278000000000 ] - [ -0.0071351400000000, -0.0103002000000000, -0.0026700400000000 ] - [ -0.0072340600000000, -0.0107136200000000, -0.0024543400000000 ] - [ -0.0070229500000000, -0.0106881400000000, -0.0025602800000000 ] - [ -0.0071146700000000, -0.0101883400000000, -0.0027370100000000 ] - [ -0.0071919300000000, -0.0102143400000000, -0.0027342800000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008244400000000, 0.0008166000000000, -0.0002536800000000 ] - [ -0.0006792600000000, 0.0005174100000000, -0.0001020100000000 ] - [ -0.0013614500000000, -0.0017764500000000, -0.0013182400000000 ] - [ -0.0010872100000000, 0.0001241900000000, 0.0002448800000000 ] - [ -0.0007651100000000, 0.0005292500000000, -0.0000153500000000 ] - [ -0.0007189500000000, 0.0005484700000000, 0.0000260700000000 ] - [ -0.0007495000000000, 0.0001977500000000, -0.0000796700000000 ] - [ -0.0009006400000000, 0.0000857200000000, -0.0004461600000000 ] - [ -0.0000635500000000, -0.0006661300000000, 0.0004083500000000 ] - [ 0.0004553800000000, 0.0003320400000000, -0.0000247800000000 ] - [ 0.0003157600000000, 0.0011276200000000, 0.0004242000000000 ] - [ 0.0008653000000000, 0.0005171900000000, 0.0001044400000000 ] - [ 0.0007297700000000, 0.0003516900000000, 0.0001654800000000 ] - [ 0.0007091100000000, 0.0003589300000000, 0.0000669700000000 ] - [ 0.0007733200000000, 0.0004332900000000, -0.0000512800000000 ] - [ 0.0007364300000000, 0.0004097100000000, -0.0000124800000000 ] - [ -0.0005204600000000, 0.0004628700000000, 0.0007927900000000 ] - [ -0.0002663800000000, 0.0002804600000000, 0.0006946700000000 ] - [ -0.0016007500000000, -0.0022776800000000, 0.0016348400000000 ] - [ -0.0007835500000000, -0.0004098100000000, 0.0004402200000000 ] - [ -0.0003556900000000, 0.0001819400000000, 0.0006077500000000 ] - [ -0.0003522500000000, 0.0001101200000000, 0.0006521900000000 ] - [ -0.0003650800000000, -0.0001548500000000, 0.0006487800000000 ] - [ -0.0003630900000000, -0.0000457700000000, 0.0006441600000000 ] - [ 0.0004426700000000, 0.0000156700000000, -0.0007486200000000 ] - [ 0.0002463700000000, 0.0000214600000000, -0.0007824100000000 ] - [ 0.0003146600000000, 0.0000966000000000, -0.0005634900000000 ] - [ 0.0003890900000000, 0.0000581000000000, -0.0005792000000000 ] - [ -0.0000462600000000, -0.0015734700000000, -0.0022300200000000 ] - [ 0.0003061900000000, -0.0000136800000000, -0.0006407400000000 ] - [ 0.0003128200000000, 0.0007615400000000, -0.0012295800000000 ] - [ 0.0003414500000000, 0.0001245400000000, -0.0006714900000000 ] - [ -0.0001494000000000, -0.0008502400000000, -0.0005486400000000 ] - [ -0.0008048500000000, -0.0020534400000000, -0.0007079500000000 ] - [ 0.0195927100000000, -0.0366063700000000, 0.0065814700000000 ] - [ -0.0005740100000000, -0.0026099200000000, -0.0009238000000000 ] - [ -0.0006898100000000, -0.0021707700000000, -0.0007674800000000 ] - [ -0.0007153800000000, -0.0021686600000000, -0.0008116600000000 ] - [ -0.0005853500000000, -0.0024364200000000, -0.0007203800000000 ] - [ -0.0006847800000000, -0.0024248100000000, -0.0006967500000000 ] - [ 0.0009184200000000, -0.0023536900000000, 0.0002437500000000 ] - [ 0.0008080000000000, -0.0023284200000000, 0.0006662700000000 ] - [ 0.0005947400000000, -0.0020118800000000, 0.0009756400000000 ] - [ 0.0005730500000000, -0.0022308600000000, 0.0008492700000000 ] - [ 0.0006500000000000, -0.0023970200000000, 0.0012763300000000 ] - [ 0.0009117800000000, -0.0023923100000000, 0.0014664300000000 ] - [ 0.0007148800000000, -0.0020573800000000, 0.0005712300000000 ] - [ 0.0004975500000000, -0.0020426500000000, 0.0005566300000000 ] - [ 0.0007951700000000, 0.0000139300000000, 0.0015787000000000 ] - [ 0.0008379300000000, -0.0000145100000000, 0.0016273900000000 ] - [ 0.0007947700000000, 0.0001416200000000, 0.0014863600000000 ] - [ 0.0007928600000000, 0.0001590400000000, 0.0014489200000000 ] - [ 0.0006494400000000, -0.0003208100000000, 0.0014105400000000 ] - [ 0.0008471900000000, -0.0000474200000000, 0.0015528900000000 ] - [ 0.0030529000000000, -0.0015909700000000, 0.0048393200000000 ] - [ 0.0007435900000000, 0.0001827800000000, 0.0016625300000000 ] - [ -0.0002095700000000, 0.0000068700000000, -0.0020163800000000 ] - [ -0.0017023800000000, 0.0001537100000000, -0.0024241900000000 ] - [ -0.0009256200000000, -0.0000892800000000, -0.0014196900000000 ] - [ -0.0006404200000000, -0.0001750000000000, -0.0014069100000000 ] - [ -0.0008036600000000, 0.0001259900000000, -0.0013451400000000 ] - [ -0.0008327100000000, 0.0001056700000000, -0.0015254800000000 ] - [ -0.0008276600000000, 0.0000044300000000, -0.0016870500000000 ] - [ -0.0008052000000000, 0.0000396700000000, -0.0016062000000000 ] - [ 0.0011622400000000, 0.0000268200000000, 0.0009498700000000 ] - [ 0.0015063400000000, 0.0002892700000000, 0.0008935500000000 ] - [ 0.0051329000000000, -0.0010825700000000, -0.0001748100000000 ] - [ 0.0010717600000000, 0.0006317200000000, 0.0009689500000000 ] - [ 0.0013570400000000, 0.0003713400000000, 0.0009144900000000 ] - [ 0.0013632000000000, 0.0003734000000000, 0.0009355000000000 ] - [ 0.0013072700000000, 0.0005038800000000, 0.0009810700000000 ] - [ 0.0013806300000000, 0.0005012900000000, 0.0009333000000000 ] - [ -0.0011054600000000, 0.0003112600000000, -0.0001959800000000 ] - [ -0.0015863100000000, 0.0005334600000000, -0.0008042100000000 ] - [ -0.0013723400000000, 0.0002524700000000, -0.0011361800000000 ] - [ -0.0012310500000000, 0.0003292600000000, -0.0010367900000000 ] - [ -0.0012514900000000, 0.0004927500000000, -0.0010920700000000 ] - [ -0.0014943200000000, 0.0006147700000000, -0.0012131500000000 ] - [ -0.0014171400000000, 0.0003651900000000, -0.0008496700000000 ] - [ -0.0013102500000000, 0.0002426600000000, -0.0007949500000000 ] - [ -0.0296088200000000, 0.0701750800000000, -0.0112001000000000 ] - [ -0.0085625500000000, 0.0120640100000000, -0.0040482900000000 ] - [ -0.0084361400000000, 0.0104312800000000, -0.0040476100000000 ] - [ -0.0085451400000000, 0.0115667600000000, -0.0040965900000000 ] - [ -0.0086242300000000, 0.0118800600000000, -0.0041044300000000 ] - [ -0.0085803200000000, 0.0118861000000000, -0.0040834700000000 ] - [ -0.0085712900000000, 0.0116721900000000, -0.0040841900000000 ] - [ -0.0085616500000000, 0.0116625100000000, -0.0040732400000000 ] - [ 0.0085847300000000, 0.0116637000000000, 0.0043682400000000 ] - [ 0.0086046300000000, 0.0117486000000000, 0.0041250900000000 ] - [ 0.0085899300000000, 0.0116626600000000, 0.0037957300000000 ] - [ 0.0085900200000000, 0.0117468500000000, 0.0040345200000000 ] - [ 0.0087541800000000, 0.0116687300000000, 0.0038771300000000 ] - [ 0.0084816000000000, 0.0116504700000000, 0.0039450800000000 ] - [ 0.0084339700000000, 0.0116625400000000, 0.0042932100000000 ] - [ 0.0087469300000000, 0.0116482600000000, 0.0041960200000000 ] - [ 0.0071886200000000, -0.0149782400000000, 0.0027125400000000 ] - [ 0.0070977700000000, -0.0104757400000000, 0.0026811500000000 ] - [ 0.0059979800000000, -0.0204477000000000, 0.0022985400000000 ] - [ 0.0073044900000000, -0.0103973200000000, 0.0027578300000000 ] - [ 0.0070990000000000, -0.0104494000000000, 0.0026682900000000 ] - [ 0.0071173100000000, -0.0104437000000000, 0.0026792000000000 ] - [ 0.0071089800000000, -0.0103478100000000, 0.0026858500000000 ] - [ 0.0071394500000000, -0.0103573500000000, 0.0027072300000000 ] - [ -0.0071559900000000, -0.0100381000000000, -0.0022999200000000 ] - [ -0.0070965400000000, -0.0102673600000000, -0.0026808100000000 ] - [ -0.0070882200000000, -0.0106133700000000, -0.0027323600000000 ] - [ -0.0070991800000000, -0.0104903200000000, -0.0026919400000000 ] - [ -0.0069979500000000, -0.0100771800000000, -0.0029007700000000 ] - [ -0.0072153600000000, -0.0100968700000000, -0.0028022400000000 ] - [ -0.0071230100000000, -0.0105986600000000, -0.0026240100000000 ] - [ -0.0070451100000000, -0.0105738400000000, -0.0026271900000000 ]- atom: 81 displacement: [ -0.0031922256854888, 0.0000000000000000, 0.0094767977277615 ] forces: - [ -0.0007980000000000, 0.0004398600000000, 0.0000661600000000 ] - [ -0.0007028100000000, 0.0003916900000000, 0.0000096100000000 ] - [ -0.0005250700000000, 0.0012386600000000, 0.0016949400000000 ] - [ -0.0004179900000000, 0.0004047400000000, -0.0001408900000000 ] - [ -0.0006826900000000, 0.0003379400000000, -0.0001494300000000 ] - [ -0.0007676600000000, 0.0003709800000000, -0.0001224700000000 ] - [ -0.0005816200000000, 0.0004693600000000, -0.0002566000000000 ] - [ -0.0009048800000000, 0.0003417200000000, -0.0004288300000000 ] - [ -0.0010495400000000, -0.0007028400000000, 0.0015409800000000 ] - [ 0.0007030800000000, 0.0003832000000000, 0.0003080400000000 ] - [ 0.0006207200000000, 0.0001106300000000, 0.0001625000000000 ] - [ 0.0007513800000000, 0.0003750600000000, 0.0001295200000000 ] - [ 0.0007290800000000, 0.0002896800000000, -0.0002566600000000 ] - [ 0.0007434900000000, 0.0003691100000000, -0.0001460800000000 ] - [ 0.0007515400000000, 0.0004154600000000, -0.0001089200000000 ] - [ 0.0007334600000000, 0.0003839100000000, -0.0000795100000000 ] - [ -0.0003707500000000, -0.0000318400000000, 0.0007792900000000 ] - [ -0.0003580400000000, 0.0000272000000000, 0.0007394200000000 ] - [ -0.0016551800000000, -0.0010648000000000, 0.0023776200000000 ] - [ -0.0004759200000000, 0.0000515400000000, 0.0011402100000000 ] - [ -0.0003420900000000, 0.0000808800000000, 0.0005197900000000 ] - [ -0.0003572000000000, 0.0000438700000000, 0.0005817600000000 ] - [ -0.0003703600000000, -0.0001014600000000, 0.0003294100000000 ] - [ -0.0003614500000000, 0.0000174800000000, 0.0005469500000000 ] - [ 0.0005234500000000, 0.0001684300000000, -0.0008948300000000 ] - [ 0.0002484200000000, 0.0000631800000000, -0.0007777300000000 ] - [ 0.0004029600000000, -0.0000088700000000, -0.0007566400000000 ] - [ 0.0003153600000000, 0.0000051000000000, -0.0006965800000000 ] - [ 0.0008162800000000, 0.0019403900000000, 0.0027095200000000 ] - [ 0.0004724100000000, 0.0000053200000000, -0.0005936300000000 ] - [ 0.0004349400000000, 0.0002971500000000, -0.0004771700000000 ] - [ 0.0003715100000000, 0.0000648900000000, -0.0005662400000000 ] - [ -0.0007289100000000, -0.0022814600000000, -0.0004640800000000 ] - [ -0.0006541800000000, -0.0023148100000000, -0.0006021000000000 ] - [ -0.0011206800000000, -0.0029896100000000, 0.0021539000000000 ] - [ -0.0005119700000000, -0.0021986700000000, -0.0004377100000000 ] - [ -0.0006436200000000, -0.0022912500000000, -0.0009211000000000 ] - [ -0.0007122200000000, -0.0022865800000000, -0.0009105400000000 ] - [ -0.0006003000000000, -0.0022939600000000, -0.0010595700000000 ] - [ -0.0007497400000000, -0.0022879000000000, -0.0010647200000000 ] - [ 0.0002201400000000, -0.0016725100000000, 0.0002746700000000 ] - [ 0.0008563300000000, -0.0022461600000000, 0.0005416100000000 ] - [ 0.0004860600000000, -0.0025215200000000, 0.0006822300000000 ] - [ 0.0007315900000000, -0.0023099400000000, 0.0006610600000000 ] - [ 0.0011542400000000, -0.0027055300000000, 0.0005731700000000 ] - [ 0.0004818800000000, -0.0023760600000000, 0.0009282600000000 ] - [ 0.0008663700000000, -0.0020700900000000, 0.0008422600000000 ] - [ 0.0006113000000000, -0.0021090700000000, 0.0008452700000000 ] - [ 0.0008031200000000, 0.0000423800000000, 0.0016782500000000 ] - [ 0.0008616000000000, 0.0000363500000000, 0.0016817700000000 ] - [ 0.0007839000000000, 0.0000924200000000, 0.0017865200000000 ] - [ 0.0009415000000000, 0.0001018500000000, 0.0018783300000000 ] - [ 0.0008650400000000, 0.0002154300000000, 0.0013836100000000 ] - [ 0.0007634800000000, 0.0001246200000000, 0.0014600300000000 ] - [ 0.0029987700000000, -0.0020417600000000, 0.0039234300000000 ] - [ 0.0005312700000000, 0.0000110800000000, 0.0013915900000000 ] - [ -0.0014500600000000, 0.0004548000000000, -0.0015516400000000 ] - [ -0.0005085400000000, 0.0001566200000000, -0.0019254400000000 ] - [ -0.0008476400000000, 0.0000219800000000, -0.0016713000000000 ] - [ -0.0007855600000000, 0.0000149100000000, -0.0017340100000000 ] - [ -0.0006512200000000, 0.0000030500000000, -0.0012146900000000 ] - [ -0.0008285700000000, 0.0000753400000000, -0.0014039200000000 ] - [ -0.0007662900000000, 0.0001149000000000, -0.0014397300000000 ] - [ -0.0008175800000000, 0.0000821500000000, -0.0014780100000000 ] - [ 0.0013936600000000, 0.0002836000000000, 0.0007589100000000 ] - [ 0.0014007700000000, 0.0004381300000000, 0.0008334300000000 ] - [ -0.0017688100000000, 0.0023883200000000, 0.0013296500000000 ] - [ 0.0013533200000000, 0.0003645600000000, 0.0005999200000000 ] - [ 0.0013196600000000, 0.0004575500000000, 0.0010410600000000 ] - [ 0.0013344100000000, 0.0004352500000000, 0.0010226900000000 ] - [ 0.0012632500000000, 0.0004271600000000, 0.0011342900000000 ] - [ 0.0013246500000000, 0.0004510500000000, 0.0010819500000000 ] - [ -0.0008790100000000, 0.0000373000000000, -0.0006447200000000 ] - [ -0.0016384200000000, 0.0003867900000000, -0.0007750500000000 ] - [ -0.0012902700000000, 0.0004899800000000, -0.0009888200000000 ] - [ -0.0014424600000000, 0.0004869200000000, -0.0008857300000000 ] - [ -0.0016119900000000, 0.0004813000000000, -0.0007627600000000 ] - [ -0.0011237500000000, 0.0004828100000000, -0.0008100000000000 ] - [ -0.0014414600000000, 0.0003963700000000, -0.0008801000000000 ] - [ -0.0013186300000000, 0.0003282300000000, -0.0008907200000000 ] - [ -0.0048207100000000, 0.0119164500000000, -0.0179620500000000 ] - [ -0.0086822600000000, 0.0117306900000000, -0.0042335600000000 ] - [ -0.0085838800000000, 0.0117679000000000, -0.0041503400000000 ] - [ -0.0086030400000000, 0.0117831200000000, -0.0041559700000000 ] - [ -0.0086454500000000, 0.0117670400000000, -0.0038722000000000 ] - [ -0.0085246700000000, 0.0117603000000000, -0.0039643200000000 ] - [ -0.0085971200000000, 0.0117633500000000, -0.0040153000000000 ] - [ -0.0085604300000000, 0.0117546700000000, -0.0040282600000000 ] - [ 0.0086299900000000, 0.0114827300000000, 0.0042110000000000 ] - [ 0.0085577600000000, 0.0117097100000000, 0.0041030400000000 ] - [ 0.0086050200000000, 0.0120274500000000, 0.0042011100000000 ] - [ 0.0085622100000000, 0.0117906600000000, 0.0041039800000000 ] - [ 0.0084598600000000, 0.0120050700000000, 0.0042048700000000 ] - [ 0.0086105500000000, 0.0118122800000000, 0.0040844800000000 ] - [ 0.0084868200000000, 0.0115061100000000, 0.0042143700000000 ] - [ 0.0087027600000000, 0.0116572100000000, 0.0041147500000000 ] - [ 0.0073048900000000, -0.0104547000000000, 0.0020845500000000 ] - [ 0.0070832300000000, -0.0103859100000000, 0.0025928000000000 ] - [ 0.0077098500000000, -0.0102596200000000, 0.0010032700000000 ] - [ 0.0069239600000000, -0.0104038000000000, 0.0025182100000000 ] - [ 0.0070931900000000, -0.0103960900000000, 0.0027996200000000 ] - [ 0.0071489500000000, -0.0103922200000000, 0.0027604000000000 ] - [ 0.0070873500000000, -0.0103858400000000, 0.0028108600000000 ] - [ 0.0071778100000000, -0.0103695000000000, 0.0028015300000000 ] - [ -0.0072566500000000, -0.0107192000000000, -0.0012265100000000 ] - [ -0.0071409800000000, -0.0103862100000000, -0.0026538300000000 ] - [ -0.0071080300000000, -0.0103491000000000, -0.0026741500000000 ] - [ -0.0071291000000000, -0.0103842000000000, -0.0026767100000000 ] - [ -0.0075386300000000, -0.0101784400000000, -0.0021057200000000 ] - [ -0.0070718700000000, -0.0103676400000000, -0.0026903600000000 ] - [ -0.0071325700000000, -0.0104382400000000, -0.0026737400000000 ] - [ -0.0071001300000000, -0.0104279600000000, -0.0026807800000000 ]- atom: 81 displacement: [ 0.0031922256854888, 0.0000000000000000, -0.0094767977277615 ] forces: - [ -0.0006844200000000, 0.0003155800000000, -0.0001510800000000 ] - [ -0.0007791200000000, 0.0003629000000000, -0.0000949200000000 ] - [ -0.0009233700000000, -0.0004459900000000, -0.0017260700000000 ] - [ -0.0010658800000000, 0.0003486000000000, 0.0000574500000000 ] - [ -0.0007993200000000, 0.0004168400000000, 0.0000637100000000 ] - [ -0.0007141800000000, 0.0003834800000000, 0.0000373100000000 ] - [ -0.0009010700000000, 0.0002840800000000, 0.0001717600000000 ] - [ -0.0005776500000000, 0.0004118900000000, 0.0003410800000000 ] - [ 0.0024742800000000, 0.0014003100000000, -0.0014293000000000 ] - [ 0.0007772900000000, 0.0003709800000000, -0.0002227400000000 ] - [ 0.0008587100000000, 0.0006471900000000, -0.0000748100000000 ] - [ 0.0007306900000000, 0.0003796300000000, -0.0000437900000000 ] - [ 0.0007528900000000, 0.0004652600000000, 0.0003425000000000 ] - [ 0.0007374500000000, 0.0003854200000000, 0.0002304200000000 ] - [ 0.0007301000000000, 0.0003386100000000, 0.0001942300000000 ] - [ 0.0007477600000000, 0.0003702000000000, 0.0001646000000000 ] - [ -0.0003364700000000, 0.0001022200000000, 0.0005162800000000 ] - [ -0.0003486900000000, 0.0000419600000000, 0.0005562800000000 ] - [ 0.0010234400000000, 0.0011917300000000, -0.0011296800000000 ] - [ -0.0002340700000000, 0.0000173700000000, 0.0001542000000000 ] - [ -0.0003652200000000, -0.0000111500000000, 0.0007757600000000 ] - [ -0.0003497900000000, 0.0000253300000000, 0.0007138000000000 ] - [ -0.0003371900000000, 0.0001689900000000, 0.0009655900000000 ] - [ -0.0003456900000000, 0.0000510300000000, 0.0007488500000000 ] - [ 0.0001843700000000, -0.0000983800000000, -0.0004019600000000 ] - [ 0.0004578700000000, 0.0000060800000000, -0.0005185700000000 ] - [ 0.0003037500000000, 0.0000778300000000, -0.0005389800000000 ] - [ 0.0003914000000000, 0.0000639100000000, -0.0005990500000000 ] - [ -0.0001368900000000, -0.0019613700000000, -0.0040974000000000 ] - [ 0.0002330400000000, 0.0000637100000000, -0.0007026000000000 ] - [ 0.0002718300000000, -0.0002250200000000, -0.0008223000000000 ] - [ 0.0003349700000000, 0.0000043400000000, -0.0007300800000000 ] - [ -0.0006376300000000, -0.0022941200000000, -0.0010498500000000 ] - [ -0.0007150400000000, -0.0022672000000000, -0.0009121600000000 ] - [ -0.0001529900000000, -0.0017310500000000, -0.0036338500000000 ] - [ -0.0008562500000000, -0.0023837500000000, -0.0010758500000000 ] - [ -0.0007126700000000, -0.0022919200000000, -0.0005982700000000 ] - [ -0.0006532200000000, -0.0022956400000000, -0.0006025800000000 ] - [ -0.0007621500000000, -0.0022893700000000, -0.0004542700000000 ] - [ -0.0006157000000000, -0.0022958500000000, -0.0004528400000000 ] - [ 0.0011444300000000, -0.0029064600000000, 0.0012357800000000 ] - [ 0.0005099800000000, -0.0023348800000000, 0.0009721000000000 ] - [ 0.0008811700000000, -0.0020592800000000, 0.0008315700000000 ] - [ 0.0006330300000000, -0.0022680700000000, 0.0008546600000000 ] - [ 0.0002068400000000, -0.0018729000000000, 0.0009429800000000 ] - [ 0.0008871400000000, -0.0022063400000000, 0.0005827800000000 ] - [ 0.0005004500000000, -0.0025112000000000, 0.0006728700000000 ] - [ 0.0007540600000000, -0.0024701400000000, 0.0006688800000000 ] - [ 0.0008237500000000, 0.0001043900000000, 0.0014419200000000 ] - [ 0.0007646300000000, 0.0001102200000000, 0.0014347400000000 ] - [ 0.0008428000000000, 0.0000565600000000, 0.0013311900000000 ] - [ 0.0006874700000000, 0.0000457500000000, 0.0012465000000000 ] - [ 0.0007619200000000, -0.0000689300000000, 0.0017380100000000 ] - [ 0.0008645300000000, 0.0000226100000000, 0.0016638600000000 ] - [ -0.0013781000000000, 0.0021916400000000, -0.0007959800000000 ] - [ 0.0010958200000000, 0.0001367700000000, 0.0017255000000000 ] - [ -0.0001741900000000, -0.0003119500000000, -0.0015817400000000 ] - [ -0.0011159100000000, -0.0000066800000000, -0.0011926200000000 ] - [ -0.0007805400000000, 0.0001245300000000, -0.0014495000000000 ] - [ -0.0008417500000000, 0.0001312100000000, -0.0013854600000000 ] - [ -0.0009735300000000, 0.0001446000000000, -0.0018998800000000 ] - [ -0.0007990300000000, 0.0000715600000000, -0.0017156900000000 ] - [ -0.0008616400000000, 0.0000319900000000, -0.0016824700000000 ] - [ -0.0008112100000000, 0.0000653400000000, -0.0016455900000000 ] - [ 0.0013301800000000, 0.0005837200000000, 0.0011074900000000 ] - [ 0.0013253200000000, 0.0004298800000000, 0.0010319600000000 ] - [ 0.0044902800000000, -0.0015180300000000, 0.0005298100000000 ] - [ 0.0013682600000000, 0.0005046700000000, 0.0012686900000000 ] - [ 0.0014023400000000, 0.0004115600000000, 0.0008274000000000 ] - [ 0.0013851100000000, 0.0004334100000000, 0.0008473800000000 ] - [ 0.0014587500000000, 0.0004415900000000, 0.0007345300000000 ] - [ 0.0014002700000000, 0.0004178700000000, 0.0007844600000000 ] - [ -0.0018402100000000, 0.0008291700000000, -0.0012214400000000 ] - [ -0.0010839700000000, 0.0004823200000000, -0.0010938400000000 ] - [ -0.0014340400000000, 0.0003780600000000, -0.0008796400000000 ] - [ -0.0012778000000000, 0.0003825600000000, -0.0009844800000000 ] - [ -0.0011159300000000, 0.0003870500000000, -0.0010992400000000 ] - [ -0.0016015500000000, 0.0003865900000000, -0.0010561600000000 ] - [ -0.0012775200000000, 0.0004734900000000, -0.0009893300000000 ] - [ -0.0014018700000000, 0.0005404700000000, -0.0009779800000000 ] - [ -0.0124446900000000, 0.0118285500000000, 0.0098045200000000 ] - [ -0.0084799600000000, 0.0117982000000000, -0.0039485800000000 ] - [ -0.0085771900000000, 0.0117539700000000, -0.0040282100000000 ] - [ -0.0085617800000000, 0.0117485500000000, -0.0040260500000000 ] - [ -0.0085195500000000, 0.0117645200000000, -0.0043076300000000 ] - [ -0.0086405400000000, 0.0117726200000000, -0.0042176100000000 ] - [ -0.0085666600000000, 0.0117681900000000, -0.0041658900000000 ] - [ -0.0086029300000000, 0.0117746300000000, -0.0041542800000000 ] - [ 0.0085333200000000, 0.0120454400000000, 0.0039708600000000 ] - [ 0.0086058600000000, 0.0118198500000000, 0.0040777700000000 ] - [ 0.0085583400000000, 0.0115048400000000, 0.0039781100000000 ] - [ 0.0085999500000000, 0.0117390400000000, 0.0040751600000000 ] - [ 0.0087089700000000, 0.0115300600000000, 0.0039800400000000 ] - [ 0.0085530000000000, 0.0117186600000000, 0.0040984100000000 ] - [ 0.0086741300000000, 0.0120212700000000, 0.0039685700000000 ] - [ 0.0084598300000000, 0.0118698600000000, 0.0040665000000000 ] - [ 0.0069256200000000, -0.0103278900000000, 0.0032738500000000 ] - [ 0.0071533400000000, -0.0104017900000000, 0.0027666500000000 ] - [ 0.0065222000000000, -0.0105692100000000, 0.0043557000000000 ] - [ 0.0073138400000000, -0.0103821700000000, 0.0028431900000000 ] - [ 0.0071436200000000, -0.0103918300000000, 0.0025622300000000 ] - [ 0.0070885700000000, -0.0103948200000000, 0.0026004200000000 ] - [ 0.0071482400000000, -0.0104016900000000, 0.0025505400000000 ] - [ 0.0070577500000000, -0.0104183500000000, 0.0025578100000000 ] - [ -0.0069881700000000, -0.0100683100000000, -0.0041091900000000 ] - [ -0.0070949800000000, -0.0104015300000000, -0.0027076800000000 ] - [ -0.0071281600000000, -0.0104401100000000, -0.0026872400000000 ] - [ -0.0071052600000000, -0.0104055400000000, -0.0026853300000000 ] - [ -0.0066873700000000, -0.0106174700000000, -0.0032544300000000 ] - [ -0.0071640900000000, -0.0104190400000000, -0.0026695500000000 ] - [ -0.0071053600000000, -0.0103471900000000, -0.0026852800000000 ] - [ -0.0071348300000000, -0.0103606600000000, -0.0026782800000000 ]- atom: 97 displacement: [ 0.0099999848308734, 0.0000000000000000, -0.0000174178730434 ] forces: - [ -0.0001071200000000, 0.0004732900000000, -0.0001078300000000 ] - [ -0.0014979500000000, 0.0003358600000000, 0.0003101500000000 ] - [ -0.0006658600000000, 0.0002383000000000, -0.0000564500000000 ] - [ -0.0007941700000000, 0.0003971200000000, -0.0000541100000000 ] - [ -0.0007834500000000, 0.0004516600000000, 0.0001023800000000 ] - [ -0.0009112800000000, 0.0003426800000000, -0.0005232200000000 ] - [ -0.0007628800000000, 0.0003257200000000, 0.0000099800000000 ] - [ -0.0007178600000000, 0.0003927200000000, -0.0000784400000000 ] - [ 0.0041201400000000, -0.0008649200000000, -0.0010649400000000 ] - [ 0.0002675500000000, 0.0001238500000000, -0.0001271200000000 ] - [ 0.0008354500000000, 0.0000868100000000, 0.0001351900000000 ] - [ 0.0006663100000000, 0.0004804800000000, -0.0000019400000000 ] - [ 0.0008593300000000, 0.0003677700000000, 0.0001271300000000 ] - [ 0.0006443500000000, 0.0003949900000000, -0.0000158000000000 ] - [ 0.0008080200000000, 0.0003702100000000, 0.0000582200000000 ] - [ 0.0006919000000000, 0.0003604000000000, 0.0000023800000000 ] - [ 0.0006221900000000, -0.0002541700000000, 0.0004022500000000 ] - [ -0.0011164200000000, -0.0000733600000000, 0.0002678400000000 ] - [ -0.0002834700000000, -0.0001343400000000, 0.0006462800000000 ] - [ -0.0004251700000000, 0.0001078600000000, 0.0006808700000000 ] - [ -0.0003007700000000, 0.0000465200000000, 0.0006662200000000 ] - [ -0.0003985800000000, 0.0000413400000000, 0.0006133900000000 ] - [ -0.0003392600000000, 0.0000147200000000, 0.0006566300000000 ] - [ -0.0003627300000000, 0.0000277400000000, 0.0006321800000000 ] - [ 0.0003897100000000, 0.0000661100000000, -0.0005659000000000 ] - [ 0.0002624200000000, 0.0000393700000000, -0.0007931800000000 ] - [ 0.0003714900000000, 0.0000076100000000, -0.0006011300000000 ] - [ 0.0003346800000000, 0.0000413800000000, -0.0006891000000000 ] - [ 0.0015512500000000, -0.0007323300000000, 0.0008601400000000 ] - [ 0.0000249300000000, 0.0000298900000000, -0.0006009000000000 ] - [ 0.0005173000000000, -0.0001347500000000, -0.0007085500000000 ] - [ 0.0002189900000000, 0.0000358900000000, -0.0006092100000000 ] - [ 0.0198737700000000, 0.0166550000000000, 0.0055901100000000 ] - [ -0.0019120300000000, -0.0022858000000000, -0.0001968200000000 ] - [ -0.0004162500000000, -0.0026474400000000, -0.0006593300000000 ] - [ -0.0008234400000000, -0.0023329400000000, -0.0007888900000000 ] - [ -0.0005524200000000, -0.0022795300000000, -0.0006500400000000 ] - [ -0.0007819000000000, -0.0022594700000000, -0.0009447700000000 ] - [ -0.0006490800000000, -0.0023186400000000, -0.0007267500000000 ] - [ -0.0007249800000000, -0.0022979900000000, -0.0008196700000000 ] - [ 0.0012981000000000, -0.0021772400000000, 0.0004532800000000 ] - [ 0.0003825300000000, -0.0023457300000000, 0.0008611700000000 ] - [ 0.0008860300000000, -0.0023690400000000, 0.0007118700000000 ] - [ 0.0004573000000000, -0.0022474900000000, 0.0008219300000000 ] - [ 0.0006681800000000, -0.0024859500000000, 0.0013693500000000 ] - [ 0.0005703900000000, -0.0021822500000000, 0.0003266100000000 ] - [ 0.0006859400000000, -0.0022482600000000, 0.0009174200000000 ] - [ 0.0005637300000000, -0.0024172700000000, 0.0005699100000000 ] - [ 0.0007848900000000, 0.0000710500000000, 0.0014217100000000 ] - [ 0.0008598700000000, 0.0000504700000000, 0.0017898500000000 ] - [ 0.0008038300000000, 0.0000817600000000, 0.0015276500000000 ] - [ 0.0008317500000000, 0.0000959200000000, 0.0016277000000000 ] - [ 0.0025297000000000, 0.0020479900000000, 0.0057686600000000 ] - [ 0.0011909400000000, 0.0000762500000000, 0.0014168100000000 ] - [ 0.0007103800000000, 0.0001248900000000, 0.0014647700000000 ] - [ 0.0008892800000000, 0.0001246300000000, 0.0015605800000000 ] - [ -0.0003864900000000, 0.0004820400000000, -0.0020516600000000 ] - [ -0.0005919500000000, -0.0001622500000000, -0.0011628200000000 ] - [ -0.0007949300000000, -0.0000966700000000, -0.0016430400000000 ] - [ -0.0007560200000000, 0.0002451000000000, -0.0014324000000000 ] - [ -0.0008888400000000, 0.0000591800000000, -0.0014749500000000 ] - [ -0.0007730800000000, 0.0000718100000000, -0.0015838500000000 ] - [ -0.0008540800000000, 0.0000853900000000, -0.0015755700000000 ] - [ -0.0007795800000000, 0.0000714000000000, -0.0015637800000000 ] - [ 0.0077670400000000, 0.0034830700000000, -0.0011219400000000 ] - [ 0.0033742900000000, -0.0000602800000000, 0.0006942400000000 ] - [ 0.0012325400000000, 0.0004609200000000, 0.0009706400000000 ] - [ 0.0014287600000000, 0.0004832300000000, 0.0009325600000000 ] - [ 0.0012738400000000, 0.0004153400000000, 0.0009492400000000 ] - [ 0.0013844500000000, 0.0004280300000000, 0.0009697800000000 ] - [ 0.0013334100000000, 0.0004439000000000, 0.0009310200000000 ] - [ 0.0013866800000000, 0.0004453000000000, 0.0009458800000000 ] - [ -0.0014533000000000, 0.0008091700000000, -0.0002690900000000 ] - [ -0.0010801900000000, 0.0003688300000000, -0.0011336500000000 ] - [ -0.0014556400000000, 0.0003260100000000, -0.0008594900000000 ] - [ -0.0012108500000000, 0.0005306800000000, -0.0010629300000000 ] - [ -0.0011982800000000, 0.0004670600000000, -0.0011177200000000 ] - [ -0.0014549400000000, 0.0003483100000000, -0.0008004200000000 ] - [ -0.0013079300000000, 0.0004223200000000, -0.0009870200000000 ] - [ -0.0013956400000000, 0.0005596100000000, -0.0008408200000000 ] - [ -0.0093082000000000, 0.0116885300000000, -0.0041347800000000 ] - [ -0.0084501900000000, 0.0117847200000000, -0.0040839800000000 ] - [ -0.0099372500000000, 0.0129179700000000, -0.0039176000000000 ] - [ -0.0080381000000000, 0.0115765700000000, -0.0041139100000000 ] - [ -0.0085991100000000, 0.0117840300000000, -0.0041224000000000 ] - [ -0.0085653700000000, 0.0117677200000000, -0.0040531300000000 ] - [ -0.0086120700000000, 0.0117729200000000, -0.0041326100000000 ] - [ -0.0085333700000000, 0.0117440200000000, -0.0040118100000000 ] - [ 0.0082616400000000, 0.0117244200000000, 0.0038372400000000 ] - [ 0.0087546700000000, 0.0117865500000000, 0.0041245100000000 ] - [ 0.0085308600000000, 0.0117962800000000, 0.0040831100000000 ] - [ 0.0086414400000000, 0.0117817700000000, 0.0040975300000000 ] - [ 0.0085491700000000, 0.0118840400000000, 0.0036304800000000 ] - [ 0.0087697800000000, 0.0116683700000000, 0.0042031900000000 ] - [ 0.0085383500000000, 0.0117574500000000, 0.0040623800000000 ] - [ 0.0086442600000000, 0.0118357900000000, 0.0041302200000000 ] - [ -0.0268127400000000, -0.0322151700000000, -0.0055261100000000 ] - [ 0.0077666000000000, -0.0103033600000000, 0.0027178700000000 ] - [ 0.0071323600000000, -0.0101050300000000, 0.0026691800000000 ] - [ 0.0071919200000000, -0.0103709000000000, 0.0026842200000000 ] - [ 0.0070734000000000, -0.0104322000000000, 0.0026005000000000 ] - [ 0.0071767800000000, -0.0103980700000000, 0.0027781900000000 ] - [ 0.0071081900000000, -0.0103831200000000, 0.0026618300000000 ] - [ 0.0071380900000000, -0.0103754700000000, 0.0027096700000000 ] - [ -0.0073240900000000, -0.0104138900000000, -0.0027573700000000 ] - [ -0.0069795800000000, -0.0104006300000000, -0.0026468900000000 ] - [ -0.0073216200000000, -0.0103762200000000, -0.0027147100000000 ] - [ -0.0069800100000000, -0.0104286400000000, -0.0026547600000000 ] - [ -0.0072464800000000, -0.0102797300000000, -0.0027962100000000 ] - [ -0.0069815200000000, -0.0104862400000000, -0.0025733600000000 ] - [ -0.0072504800000000, -0.0105194400000000, -0.0028458800000000 ] - [ -0.0069820900000000, -0.0103098400000000, -0.0026033500000000 ]- atom: 97 displacement: [ -0.0099999848308734, 0.0000000000000000, 0.0000174178730434 ] forces: - [ -0.0013716500000000, 0.0002825000000000, 0.0000267000000000 ] - [ 0.0000158200000000, 0.0004182500000000, -0.0003973900000000 ] - [ -0.0008144200000000, 0.0005143400000000, -0.0000276400000000 ] - [ -0.0006880200000000, 0.0003565700000000, -0.0000311400000000 ] - [ -0.0006976500000000, 0.0003028200000000, -0.0001872500000000 ] - [ -0.0005713400000000, 0.0004109000000000, 0.0004354800000000 ] - [ -0.0007185200000000, 0.0004280700000000, -0.0000951400000000 ] - [ -0.0007639800000000, 0.0003614900000000, -0.0000078900000000 ] - [ -0.0027413800000000, 0.0016998900000000, 0.0012157700000000 ] - [ 0.0012089400000000, 0.0006277100000000, 0.0002111100000000 ] - [ 0.0006407200000000, 0.0006655100000000, -0.0000472000000000 ] - [ 0.0008148700000000, 0.0002750600000000, 0.0000872100000000 ] - [ 0.0006212700000000, 0.0003864900000000, -0.0000420000000000 ] - [ 0.0008352400000000, 0.0003594500000000, 0.0001006900000000 ] - [ 0.0006721600000000, 0.0003837800000000, 0.0000271600000000 ] - [ 0.0007879900000000, 0.0003935900000000, 0.0000832200000000 ] - [ -0.0012952900000000, 0.0002894600000000, 0.0008609100000000 ] - [ 0.0004047200000000, 0.0001420600000000, 0.0010302700000000 ] - [ -0.0004220200000000, 0.0002015000000000, 0.0006491500000000 ] - [ -0.0002832300000000, -0.0000391900000000, 0.0006156400000000 ] - [ -0.0004066300000000, 0.0000225100000000, 0.0006304200000000 ] - [ -0.0003090300000000, 0.0000275500000000, 0.0006816400000000 ] - [ -0.0003681400000000, 0.0000537600000000, 0.0006398400000000 ] - [ -0.0003448500000000, 0.0000405400000000, 0.0006634500000000 ] - [ 0.0003157700000000, 0.0000031000000000, -0.0007306400000000 ] - [ 0.0004436000000000, 0.0000297300000000, -0.0005045100000000 ] - [ 0.0003340300000000, 0.0000610300000000, -0.0006949400000000 ] - [ 0.0003720100000000, 0.0000276900000000, -0.0006070800000000 ] - [ -0.0008314300000000, 0.0008047900000000, -0.0021588100000000 ] - [ 0.0006790200000000, 0.0000386700000000, -0.0006942800000000 ] - [ 0.0001888300000000, 0.0002011200000000, -0.0005919200000000 ] - [ 0.0004867500000000, 0.0000336700000000, -0.0006864100000000 ] - [ -0.0216937200000000, -0.0220571200000000, -0.0073716700000000 ] - [ 0.0005349600000000, -0.0022965300000000, -0.0013090600000000 ] - [ -0.0009553400000000, -0.0019351000000000, -0.0008566900000000 ] - [ -0.0005455400000000, -0.0022492400000000, -0.0007213500000000 ] - [ -0.0008053300000000, -0.0023032900000000, -0.0008689300000000 ] - [ -0.0005842800000000, -0.0023229500000000, -0.0005677700000000 ] - [ -0.0007150300000000, -0.0022636000000000, -0.0007867000000000 ] - [ -0.0006404800000000, -0.0022857400000000, -0.0006968900000000 ] - [ 0.0000755600000000, -0.0024021600000000, 0.0010556600000000 ] - [ 0.0009813200000000, -0.0022361100000000, 0.0006517700000000 ] - [ 0.0004827100000000, -0.0022115800000000, 0.0008004700000000 ] - [ 0.0009068800000000, -0.0023291200000000, 0.0006919100000000 ] - [ 0.0006991200000000, -0.0020938800000000, 0.0001516700000000 ] - [ 0.0007942300000000, -0.0023982900000000, 0.0011880600000000 ] - [ 0.0006840900000000, -0.0023317600000000, 0.0005972400000000 ] - [ 0.0007988000000000, -0.0021624200000000, 0.0009439700000000 ] - [ 0.0008418400000000, 0.0000760500000000, 0.0016981800000000 ] - [ 0.0007650700000000, 0.0000962900000000, 0.0013253100000000 ] - [ 0.0008223500000000, 0.0000670200000000, 0.0015889200000000 ] - [ 0.0007957900000000, 0.0000516100000000, 0.0014956500000000 ] - [ -0.0008994400000000, -0.0019120200000000, -0.0026724400000000 ] - [ 0.0004374800000000, 0.0000709900000000, 0.0017029900000000 ] - [ 0.0009182900000000, 0.0000215400000000, 0.0016584100000000 ] - [ 0.0007359600000000, 0.0000234700000000, 0.0015552500000000 ] - [ -0.0012363100000000, -0.0003298700000000, -0.0010863300000000 ] - [ -0.0010352900000000, 0.0003092200000000, -0.0019618500000000 ] - [ -0.0008342700000000, 0.0002424500000000, -0.0014776700000000 ] - [ -0.0008704300000000, -0.0000973100000000, -0.0016845500000000 ] - [ -0.0007377900000000, 0.0000886600000000, -0.0016379400000000 ] - [ -0.0008545400000000, 0.0000750400000000, -0.0015357700000000 ] - [ -0.0007747300000000, 0.0000615400000000, -0.0015464500000000 ] - [ -0.0008494100000000, 0.0000759300000000, -0.0015586800000000 ] - [ -0.0051278600000000, -0.0026558500000000, 0.0030244500000000 ] - [ -0.0006188500000000, 0.0009163900000000, 0.0011727900000000 ] - [ 0.0014905900000000, 0.0004085500000000, 0.0008970800000000 ] - [ 0.0012940200000000, 0.0003856800000000, 0.0009354800000000 ] - [ 0.0014478600000000, 0.0004538500000000, 0.0009198200000000 ] - [ 0.0013343300000000, 0.0004405400000000, 0.0009007800000000 ] - [ 0.0013880500000000, 0.0004245600000000, 0.0009386200000000 ] - [ 0.0013381300000000, 0.0004231600000000, 0.0009203000000000 ] - [ -0.0012709200000000, 0.0000636400000000, -0.0015934200000000 ] - [ -0.0016429500000000, 0.0004998100000000, -0.0007342500000000 ] - [ -0.0012709500000000, 0.0005426100000000, -0.0010083300000000 ] - [ -0.0015104200000000, 0.0003385400000000, -0.0008064100000000 ] - [ -0.0015298200000000, 0.0004016100000000, -0.0007469400000000 ] - [ -0.0012698700000000, 0.0005196000000000, -0.0010641700000000 ] - [ -0.0014123300000000, 0.0004469700000000, -0.0008826600000000 ] - [ -0.0013235500000000, 0.0003102200000000, -0.0010294800000000 ] - [ -0.0078504900000000, 0.0118258700000000, -0.0040452800000000 ] - [ -0.0087128200000000, 0.0117446100000000, -0.0040972600000000 ] - [ -0.0072257000000000, 0.0106476100000000, -0.0042633200000000 ] - [ -0.0091242000000000, 0.0119519300000000, -0.0040685800000000 ] - [ -0.0085652600000000, 0.0117456800000000, -0.0040569400000000 ] - [ -0.0086006300000000, 0.0117647600000000, -0.0041285300000000 ] - [ -0.0085521300000000, 0.0117585300000000, -0.0040483000000000 ] - [ -0.0086302400000000, 0.0117848400000000, -0.0041701800000000 ] - [ 0.0088997200000000, 0.0118017900000000, 0.0043414800000000 ] - [ 0.0084094200000000, 0.0117444900000000, 0.0040569100000000 ] - [ 0.0086321400000000, 0.0117358900000000, 0.0040963400000000 ] - [ 0.0085204100000000, 0.0117478200000000, 0.0040816100000000 ] - [ 0.0086151800000000, 0.0116498800000000, 0.0045524200000000 ] - [ 0.0083953500000000, 0.0118625400000000, 0.0039790700000000 ] - [ 0.0086218300000000, 0.0117683400000000, 0.0041197100000000 ] - [ 0.0085168700000000, 0.0116908000000000, 0.0040498800000000 ] - [ 0.0416548800000000, 0.0122391900000000, 0.0111255000000000 ] - [ 0.0064725700000000, -0.0104825700000000, 0.0026416900000000 ] - [ 0.0071027200000000, -0.0106790400000000, 0.0026917900000000 ] - [ 0.0070445800000000, -0.0104153700000000, 0.0026774000000000 ] - [ 0.0071626300000000, -0.0103554900000000, 0.0027615200000000 ] - [ 0.0070604500000000, -0.0103886600000000, 0.0025831300000000 ] - [ 0.0071276700000000, -0.0104040500000000, 0.0027000400000000 ] - [ 0.0070967500000000, -0.0104125600000000, 0.0026497900000000 ] - [ -0.0069161700000000, -0.0103706200000000, -0.0026052900000000 ] - [ -0.0072559200000000, -0.0103880500000000, -0.0027140800000000 ] - [ -0.0069148100000000, -0.0104126500000000, -0.0026478000000000 ] - [ -0.0072541700000000, -0.0103622700000000, -0.0027066400000000 ] - [ -0.0069853300000000, -0.0105134300000000, -0.0025602200000000 ] - [ -0.0072538400000000, -0.0103021800000000, -0.0027873000000000 ] - [ -0.0069896600000000, -0.0102661600000000, -0.0025146800000000 ] - [ -0.0072539100000000, -0.0104775000000000, -0.0027567200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012101900000000, 0.0027802000000000, -0.0015207600000000 ] - [ -0.0010298600000000, 0.0004226000000000, 0.0001985200000000 ] - [ -0.0008290100000000, -0.0000273100000000, -0.0002347000000000 ] - [ -0.0006862800000000, 0.0002849700000000, -0.0000801000000000 ] - [ -0.0007462700000000, 0.0005110000000000, -0.0000842800000000 ] - [ -0.0008673500000000, 0.0004265200000000, -0.0003994800000000 ] - [ -0.0007662000000000, 0.0002553400000000, -0.0000111100000000 ] - [ -0.0007050600000000, 0.0002702600000000, 0.0000115500000000 ] - [ 0.0000364900000000, 0.0014692400000000, 0.0002812100000000 ] - [ 0.0003710500000000, 0.0004801900000000, -0.0000244300000000 ] - [ 0.0002786100000000, -0.0002642300000000, 0.0003997800000000 ] - [ 0.0008322900000000, 0.0002460900000000, 0.0000762800000000 ] - [ 0.0007459300000000, 0.0004470800000000, 0.0001389100000000 ] - [ 0.0006967300000000, 0.0004468000000000, 0.0000293300000000 ] - [ 0.0007623900000000, 0.0002989000000000, -0.0000320600000000 ] - [ 0.0007446600000000, 0.0003180500000000, 0.0000065700000000 ] - [ -0.0012187800000000, 0.0022979600000000, 0.0016232600000000 ] - [ -0.0007679900000000, 0.0001320300000000, 0.0004713800000000 ] - [ -0.0005352000000000, -0.0003575100000000, 0.0007788500000000 ] - [ -0.0002677400000000, -0.0001430300000000, 0.0006952400000000 ] - [ -0.0003600700000000, 0.0001917100000000, 0.0006609400000000 ] - [ -0.0003549600000000, 0.0000857600000000, 0.0006437900000000 ] - [ -0.0003573100000000, -0.0000937400000000, 0.0005976200000000 ] - [ -0.0003546200000000, -0.0000224900000000, 0.0006420800000000 ] - [ 0.0004379000000000, 0.0000901700000000, -0.0007386300000000 ] - [ 0.0002504200000000, 0.0001209700000000, -0.0007860000000000 ] - [ 0.0003180400000000, -0.0000459300000000, -0.0005797200000000 ] - [ 0.0003927900000000, -0.0000252300000000, -0.0005824800000000 ] - [ -0.0000355500000000, 0.0014001200000000, -0.0018175900000000 ] - [ 0.0002532900000000, 0.0001815400000000, -0.0006366200000000 ] - [ 0.0002823000000000, -0.0005899100000000, -0.0012445000000000 ] - [ 0.0003536100000000, -0.0000727900000000, -0.0006631600000000 ] - [ 0.0191489500000000, 0.0226135200000000, 0.0064496800000000 ] - [ -0.0006701500000000, -0.0021925700000000, -0.0008671800000000 ] - [ -0.0000164000000000, -0.0039106500000000, -0.0005174900000000 ] - [ -0.0007730300000000, -0.0024601400000000, -0.0007396100000000 ] - [ -0.0006058900000000, -0.0021907400000000, -0.0007418300000000 ] - [ -0.0006860600000000, -0.0022154700000000, -0.0007347400000000 ] - [ -0.0006888300000000, -0.0023914100000000, -0.0007594600000000 ] - [ -0.0007117900000000, -0.0023798000000000, -0.0007961000000000 ] - [ 0.0009260800000000, -0.0021968600000000, 0.0002228100000000 ] - [ 0.0007993200000000, -0.0021744000000000, 0.0006591900000000 ] - [ 0.0006108900000000, -0.0025769700000000, 0.0009832100000000 ] - [ 0.0005832000000000, -0.0023793000000000, 0.0008395100000000 ] - [ 0.0006264200000000, -0.0021280400000000, 0.0012775800000000 ] - [ 0.0009146900000000, -0.0019934600000000, 0.0011865300000000 ] - [ 0.0007203300000000, -0.0025322900000000, 0.0005478800000000 ] - [ 0.0005398800000000, -0.0024889800000000, 0.0004650700000000 ] - [ 0.0007834500000000, 0.0000117800000000, 0.0015163400000000 ] - [ 0.0007942800000000, -0.0000125100000000, 0.0014870400000000 ] - [ 0.0008086600000000, 0.0001299900000000, 0.0015658400000000 ] - [ 0.0008393400000000, 0.0001573100000000, 0.0016042200000000 ] - [ 0.0030129000000000, 0.0003993600000000, 0.0045899700000000 ] - [ 0.0007552600000000, -0.0000557400000000, 0.0016394200000000 ] - [ 0.0006918300000000, 0.0004293400000000, 0.0013077500000000 ] - [ 0.0008584100000000, 0.0001950300000000, 0.0015388400000000 ] - [ -0.0003534100000000, 0.0002202500000000, -0.0019782100000000 ] - [ -0.0012772700000000, 0.0000468500000000, -0.0020353000000000 ] - [ -0.0009688500000000, 0.0002368400000000, -0.0014139400000000 ] - [ -0.0006068000000000, 0.0002496400000000, -0.0012906500000000 ] - [ -0.0007978600000000, 0.0000551100000000, -0.0013490200000000 ] - [ -0.0008269000000000, 0.0000520100000000, -0.0015211300000000 ] - [ -0.0008382500000000, 0.0001106900000000, -0.0016846500000000 ] - [ -0.0008091800000000, 0.0000930500000000, -0.0015954400000000 ] - [ 0.0048028000000000, 0.0008150400000000, 0.0001168800000000 ] - [ 0.0009386500000000, 0.0002124300000000, 0.0008883100000000 ] - [ 0.0011275600000000, 0.0007881600000000, 0.0010419700000000 ] - [ 0.0014510800000000, 0.0005772300000000, 0.0009287800000000 ] - [ 0.0013031900000000, 0.0003747900000000, 0.0009670300000000 ] - [ 0.0013710000000000, 0.0003836200000000, 0.0009351100000000 ] - [ 0.0013607800000000, 0.0004915200000000, 0.0009303000000000 ] - [ 0.0013716100000000, 0.0004916600000000, 0.0009476300000000 ] - [ -0.0011711600000000, 0.0006846400000000, -0.0002553700000000 ] - [ -0.0015690200000000, 0.0003716500000000, -0.0007985900000000 ] - [ -0.0014002100000000, 0.0006222800000000, -0.0011319900000000 ] - [ -0.0012538700000000, 0.0005162300000000, -0.0010312400000000 ] - [ -0.0012440700000000, 0.0003973000000000, -0.0010718300000000 ] - [ -0.0015308800000000, 0.0003622900000000, -0.0011565200000000 ] - [ -0.0014233400000000, 0.0004758900000000, -0.0008558800000000 ] - [ -0.0013367600000000, 0.0005429800000000, -0.0008212700000000 ] - [ -0.0094668000000000, 0.0163487200000000, -0.0044566900000000 ] - [ -0.0085762100000000, 0.0118475600000000, -0.0040810400000000 ] - [ -0.0079200200000000, 0.0218223300000000, -0.0037039000000000 ] - [ -0.0084851600000000, 0.0117694500000000, -0.0040687600000000 ] - [ -0.0086011100000000, 0.0118199500000000, -0.0040990200000000 ] - [ -0.0085824200000000, 0.0118148700000000, -0.0040890000000000 ] - [ -0.0085838600000000, 0.0117195600000000, -0.0040827100000000 ] - [ -0.0085615700000000, 0.0117289400000000, -0.0040585800000000 ] - [ 0.0085396400000000, 0.0114097500000000, 0.0044179800000000 ] - [ 0.0085924800000000, 0.0116386400000000, 0.0040855000000000 ] - [ 0.0086072100000000, 0.0119845300000000, 0.0040511600000000 ] - [ 0.0085976400000000, 0.0118605700000000, 0.0040839600000000 ] - [ 0.0086879500000000, 0.0114473600000000, 0.0038973300000000 ] - [ 0.0086040400000000, 0.0114694600000000, 0.0040717900000000 ] - [ 0.0085761600000000, 0.0119694500000000, 0.0041371100000000 ] - [ 0.0086289700000000, 0.0119442200000000, 0.0041419600000000 ] - [ -0.0146377400000000, -0.0569008200000000, -0.0050055000000000 ] - [ 0.0072083800000000, -0.0106086000000000, 0.0027254800000000 ] - [ 0.0074070300000000, -0.0088918200000000, 0.0027822200000000 ] - [ 0.0071396600000000, -0.0102593400000000, 0.0026755200000000 ] - [ 0.0070786100000000, -0.0104817400000000, 0.0026690900000000 ] - [ 0.0071145700000000, -0.0104807900000000, 0.0026991500000000 ] - [ 0.0071286500000000, -0.0103193000000000, 0.0026871200000000 ] - [ 0.0071378600000000, -0.0103174200000000, 0.0026945900000000 ] - [ -0.0071368900000000, -0.0102945800000000, -0.0024105500000000 ] - [ -0.0070830200000000, -0.0103816300000000, -0.0026408100000000 ] - [ -0.0070972900000000, -0.0102943300000000, -0.0029677300000000 ] - [ -0.0071116700000000, -0.0103805600000000, -0.0027223300000000 ] - [ -0.0069874500000000, -0.0103121700000000, -0.0028906100000000 ] - [ -0.0072017100000000, -0.0103557400000000, -0.0027864900000000 ] - [ -0.0072352500000000, -0.0103062200000000, -0.0024803300000000 ] - [ -0.0070253000000000, -0.0103548100000000, -0.0025850100000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002481500000000, -0.0020624300000000, 0.0015004500000000 ] - [ -0.0004544800000000, 0.0003311100000000, -0.0002815900000000 ] - [ -0.0006535000000000, 0.0007805400000000, 0.0001454000000000 ] - [ -0.0007938500000000, 0.0004691600000000, -0.0000059200000000 ] - [ -0.0007343800000000, 0.0002428600000000, -0.0000017800000000 ] - [ -0.0006155600000000, 0.0003269900000000, 0.0003105300000000 ] - [ -0.0007149100000000, 0.0004987700000000, -0.0000737600000000 ] - [ -0.0007754200000000, 0.0004840300000000, -0.0000961700000000 ] - [ 0.0014067800000000, -0.0006918100000000, -0.0001749200000000 ] - [ 0.0011070400000000, 0.0002760400000000, 0.0001102700000000 ] - [ 0.0012053700000000, 0.0010153200000000, -0.0003158100000000 ] - [ 0.0006475300000000, 0.0005064800000000, 0.0000096300000000 ] - [ 0.0007342800000000, 0.0003081600000000, -0.0000531900000000 ] - [ 0.0007834100000000, 0.0003081000000000, 0.0000559800000000 ] - [ 0.0007179300000000, 0.0004544500000000, 0.0001182200000000 ] - [ 0.0007355500000000, 0.0004355300000000, 0.0000794100000000 ] - [ 0.0005580700000000, -0.0022624700000000, -0.0003692800000000 ] - [ 0.0000566900000000, -0.0000641100000000, 0.0008229200000000 ] - [ -0.0001750800000000, 0.0004255300000000, 0.0005205100000000 ] - [ -0.0004375600000000, 0.0002119400000000, 0.0006023200000000 ] - [ -0.0003466700000000, -0.0001227100000000, 0.0006359000000000 ] - [ -0.0003522100000000, -0.0000170000000000, 0.0006523800000000 ] - [ -0.0003495900000000, 0.0001623900000000, 0.0006985600000000 ] - [ -0.0003524100000000, 0.0000909300000000, 0.0006544200000000 ] - [ 0.0002684500000000, -0.0000200800000000, -0.0005580100000000 ] - [ 0.0004553400000000, -0.0000512100000000, -0.0005112700000000 ] - [ 0.0003885800000000, 0.0001139800000000, -0.0007165300000000 ] - [ 0.0003133300000000, 0.0000937800000000, -0.0007138500000000 ] - [ 0.0007285700000000, -0.0013043300000000, 0.0004711500000000 ] - [ 0.0004519800000000, -0.0001111500000000, -0.0006597100000000 ] - [ 0.0004252400000000, 0.0006560200000000, -0.0000479700000000 ] - [ 0.0003524500000000, 0.0001408000000000, -0.0006334000000000 ] - [ -0.0214738400000000, -0.0279565500000000, -0.0083166700000000 ] - [ -0.0006958900000000, -0.0023903300000000, -0.0006499400000000 ] - [ -0.0013349600000000, -0.0006801400000000, -0.0009932400000000 ] - [ -0.0005951000000000, -0.0021218600000000, -0.0007715800000000 ] - [ -0.0007525900000000, -0.0023924800000000, -0.0007749200000000 ] - [ -0.0006801900000000, -0.0023668800000000, -0.0007768400000000 ] - [ -0.0006758900000000, -0.0021908800000000, -0.0007536000000000 ] - [ -0.0006555400000000, -0.0022030700000000, -0.0007186300000000 ] - [ 0.0004440600000000, -0.0023808400000000, 0.0012860400000000 ] - [ 0.0005646800000000, -0.0024059800000000, 0.0008560600000000 ] - [ 0.0007540200000000, -0.0020066400000000, 0.0005309000000000 ] - [ 0.0007802700000000, -0.0022000800000000, 0.0006766400000000 ] - [ 0.0007409800000000, -0.0024480600000000, 0.0002410500000000 ] - [ 0.0004519700000000, -0.0025860500000000, 0.0003307400000000 ] - [ 0.0006488700000000, -0.0020503300000000, 0.0009685200000000 ] - [ 0.0008248500000000, -0.0020925700000000, 0.0010504400000000 ] - [ 0.0008436400000000, 0.0001352300000000, 0.0016043900000000 ] - [ 0.0008314100000000, 0.0001596900000000, 0.0016276100000000 ] - [ 0.0008175800000000, 0.0000187900000000, 0.0015505400000000 ] - [ 0.0007883900000000, -0.0000094400000000, 0.0015157000000000 ] - [ -0.0013855800000000, -0.0002426700000000, -0.0014597100000000 ] - [ 0.0008722700000000, 0.0002028000000000, 0.0014838500000000 ] - [ 0.0009333700000000, -0.0002814100000000, 0.0018081900000000 ] - [ 0.0007682700000000, -0.0000473000000000, 0.0015788700000000 ] - [ -0.0012708300000000, -0.0000739400000000, -0.0011537400000000 ] - [ -0.0003519200000000, 0.0000987300000000, -0.0010889800000000 ] - [ -0.0006591500000000, -0.0000888500000000, -0.0017078700000000 ] - [ -0.0010220900000000, -0.0001000100000000, -0.0018280700000000 ] - [ -0.0008284400000000, 0.0000920900000000, -0.0017645700000000 ] - [ -0.0008012100000000, 0.0000942300000000, -0.0015999200000000 ] - [ -0.0007898800000000, 0.0000368900000000, -0.0014362000000000 ] - [ -0.0008197400000000, 0.0000549800000000, -0.0015267400000000 ] - [ -0.0020763100000000, 0.0000607500000000, 0.0017446200000000 ] - [ 0.0017821000000000, 0.0006570700000000, 0.0009806100000000 ] - [ 0.0015885100000000, 0.0000821700000000, 0.0008299100000000 ] - [ 0.0012751700000000, 0.0002914700000000, 0.0009386800000000 ] - [ 0.0014202800000000, 0.0004944100000000, 0.0009014700000000 ] - [ 0.0013476400000000, 0.0004850800000000, 0.0009365400000000 ] - [ 0.0013603500000000, 0.0003770900000000, 0.0009401600000000 ] - [ 0.0013499200000000, 0.0003771100000000, 0.0009221700000000 ] - [ -0.0015476000000000, 0.0001857100000000, -0.0016060000000000 ] - [ -0.0011550100000000, 0.0004959000000000, -0.0010691600000000 ] - [ -0.0013233400000000, 0.0002474100000000, -0.0007358200000000 ] - [ -0.0014669300000000, 0.0003546400000000, -0.0008391500000000 ] - [ -0.0014814100000000, 0.0004706000000000, -0.0007942300000000 ] - [ -0.0011940600000000, 0.0005051300000000, -0.0007115600000000 ] - [ -0.0012968400000000, 0.0003939700000000, -0.0010137100000000 ] - [ -0.0013830200000000, 0.0003279100000000, -0.0010501600000000 ] - [ -0.0077159200000000, 0.0072855100000000, -0.0037321300000000 ] - [ -0.0085877400000000, 0.0116822300000000, -0.0040998400000000 ] - [ -0.0092511100000000, 0.0015328000000000, -0.0044787200000000 ] - [ -0.0086793900000000, 0.0117634800000000, -0.0041107800000000 ] - [ -0.0085627500000000, 0.0117090400000000, -0.0040798700000000 ] - [ -0.0085812600000000, 0.0117143100000000, -0.0040910300000000 ] - [ -0.0085810100000000, 0.0118140900000000, -0.0040979900000000 ] - [ -0.0086008500000000, 0.0117991100000000, -0.0041219500000000 ] - [ 0.0086230900000000, 0.0121147300000000, 0.0037588200000000 ] - [ 0.0085719100000000, 0.0118915500000000, 0.0040944100000000 ] - [ 0.0085563100000000, 0.0115485800000000, 0.0041297000000000 ] - [ 0.0085645900000000, 0.0116697800000000, 0.0040946200000000 ] - [ 0.0084763100000000, 0.0120824300000000, 0.0042868800000000 ] - [ 0.0085598600000000, 0.0120593500000000, 0.0041092200000000 ] - [ 0.0085861100000000, 0.0115589100000000, 0.0040434700000000 ] - [ 0.0085321800000000, 0.0115841300000000, 0.0040368600000000 ] - [ 0.0298505100000000, 0.0369397600000000, 0.0107257400000000 ] - [ 0.0070297100000000, -0.0101792700000000, 0.0026362800000000 ] - [ 0.0068332200000000, -0.0118872000000000, 0.0025813600000000 ] - [ 0.0070964600000000, -0.0105268600000000, 0.0026864100000000 ] - [ 0.0071568500000000, -0.0103070600000000, 0.0026932500000000 ] - [ 0.0071242600000000, -0.0103047400000000, 0.0026636000000000 ] - [ 0.0071078600000000, -0.0104674300000000, 0.0026752200000000 ] - [ 0.0070999700000000, -0.0104676100000000, 0.0026668100000000 ] - [ -0.0071021100000000, -0.0104911200000000, -0.0029504800000000 ] - [ -0.0071522400000000, -0.0104075000000000, -0.0027209400000000 ] - [ -0.0071398800000000, -0.0104923600000000, -0.0023941700000000 ] - [ -0.0071236300000000, -0.0104074300000000, -0.0026409000000000 ] - [ -0.0072440900000000, -0.0104804900000000, -0.0024684700000000 ] - [ -0.0070357500000000, -0.0104317500000000, -0.0025759900000000 ] - [ -0.0070038700000000, -0.0104771400000000, -0.0028806700000000 ] - [ -0.0072116500000000, -0.0104309400000000, -0.0027763400000000 ]- atom: 97 displacement: [ -0.0031922256854888, 0.0000000000000000, 0.0094767977277615 ] forces: - [ -0.0006524700000000, -0.0006756300000000, 0.0017595300000000 ] - [ -0.0004051000000000, 0.0004259300000000, -0.0001784800000000 ] - [ -0.0007859700000000, 0.0002812200000000, 0.0000872700000000 ] - [ -0.0007095700000000, 0.0003231500000000, 0.0000239300000000 ] - [ -0.0005907500000000, 0.0002919700000000, -0.0002538800000000 ] - [ -0.0009111400000000, 0.0003141800000000, -0.0005012000000000 ] - [ -0.0006828100000000, 0.0004392500000000, -0.0001536000000000 ] - [ -0.0007685200000000, 0.0004385400000000, -0.0001160500000000 ] - [ -0.0012897900000000, 0.0012325200000000, 0.0014868500000000 ] - [ 0.0007149600000000, 0.0003764900000000, 0.0002638700000000 ] - [ 0.0006898600000000, 0.0005086000000000, 0.0001863800000000 ] - [ 0.0007318300000000, 0.0003872100000000, 0.0001612800000000 ] - [ 0.0007299500000000, 0.0004418400000000, -0.0002674600000000 ] - [ 0.0007327900000000, 0.0003843000000000, -0.0001524000000000 ] - [ 0.0007469700000000, 0.0003358700000000, -0.0001002700000000 ] - [ 0.0007388100000000, 0.0003656400000000, -0.0000732000000000 ] - [ -0.0012337000000000, 0.0010111100000000, 0.0022478200000000 ] - [ -0.0005237200000000, 0.0000112500000000, 0.0012188400000000 ] - [ -0.0003846300000000, 0.0001304000000000, 0.0007758600000000 ] - [ -0.0003531300000000, 0.0000621500000000, 0.0007195600000000 ] - [ -0.0003535200000000, 0.0001758800000000, 0.0003360000000000 ] - [ -0.0003628600000000, 0.0000437500000000, 0.0005445200000000 ] - [ -0.0003408000000000, -0.0000340100000000, 0.0005164600000000 ] - [ -0.0003573300000000, 0.0000175000000000, 0.0005821400000000 ] - [ 0.0005466800000000, -0.0000722800000000, -0.0008963200000000 ] - [ 0.0002521100000000, 0.0000198600000000, -0.0007615400000000 ] - [ 0.0004046500000000, 0.0000773100000000, -0.0007518200000000 ] - [ 0.0003072900000000, 0.0000533200000000, -0.0007100800000000 ] - [ 0.0010649800000000, -0.0013834600000000, 0.0026115600000000 ] - [ 0.0004401300000000, 0.0000454800000000, -0.0005650800000000 ] - [ 0.0003550100000000, -0.0001020200000000, -0.0005195500000000 ] - [ 0.0003887800000000, 0.0000200200000000, -0.0005909700000000 ] - [ -0.0008334400000000, -0.0014431900000000, 0.0025305600000000 ] - [ -0.0005098800000000, -0.0022777300000000, -0.0004224400000000 ] - [ -0.0006952500000000, -0.0022967700000000, -0.0006156100000000 ] - [ -0.0006559100000000, -0.0022666500000000, -0.0006166100000000 ] - [ -0.0005889000000000, -0.0022872500000000, -0.0010818700000000 ] - [ -0.0007621700000000, -0.0022735600000000, -0.0011021600000000 ] - [ -0.0006494100000000, -0.0022957200000000, -0.0009003300000000 ] - [ -0.0007131400000000, -0.0023000400000000, -0.0008969300000000 ] - [ 0.0002293700000000, -0.0030311900000000, 0.0003364000000000 ] - [ 0.0008473100000000, -0.0022879200000000, 0.0005552900000000 ] - [ 0.0005216300000000, -0.0020899500000000, 0.0006337000000000 ] - [ 0.0007320900000000, -0.0022667800000000, 0.0006545100000000 ] - [ 0.0011440600000000, -0.0017911400000000, 0.0006548600000000 ] - [ 0.0004922800000000, -0.0021343400000000, 0.0009248000000000 ] - [ 0.0008648800000000, -0.0024742500000000, 0.0007782200000000 ] - [ 0.0006314800000000, -0.0024060400000000, 0.0008555400000000 ] - [ 0.0007676800000000, 0.0000289400000000, 0.0018033200000000 ] - [ 0.0009605000000000, 0.0000450900000000, 0.0019108100000000 ] - [ 0.0008074200000000, 0.0000806500000000, 0.0016638200000000 ] - [ 0.0008594500000000, 0.0000902500000000, 0.0016694900000000 ] - [ 0.0039076900000000, 0.0017880200000000, 0.0045217900000000 ] - [ 0.0005438200000000, 0.0000781400000000, 0.0013701700000000 ] - [ 0.0008053600000000, 0.0000500300000000, 0.0014247100000000 ] - [ 0.0007672900000000, 0.0000524600000000, 0.0014722100000000 ] - [ -0.0011776100000000, -0.0002140800000000, -0.0016561600000000 ] - [ -0.0006484000000000, -0.0000219800000000, -0.0019002100000000 ] - [ -0.0008972300000000, 0.0002225600000000, -0.0016441700000000 ] - [ -0.0007931900000000, 0.0001285600000000, -0.0017229800000000 ] - [ -0.0006769300000000, 0.0001907200000000, -0.0012487400000000 ] - [ -0.0008316000000000, 0.0000865400000000, -0.0014077000000000 ] - [ -0.0007585200000000, 0.0000336100000000, -0.0014215100000000 ] - [ -0.0008160500000000, 0.0000707300000000, -0.0014755100000000 ] - [ -0.0023372700000000, -0.0011069900000000, 0.0010852600000000 ] - [ 0.0012584100000000, 0.0004669900000000, 0.0005037500000000 ] - [ 0.0014113500000000, 0.0004636800000000, 0.0008168800000000 ] - [ 0.0013974900000000, 0.0004240000000000, 0.0008342200000000 ] - [ 0.0012547300000000, 0.0004650400000000, 0.0011519800000000 ] - [ 0.0013220900000000, 0.0004422300000000, 0.0010897000000000 ] - [ 0.0013209600000000, 0.0004327300000000, 0.0010319000000000 ] - [ 0.0013393900000000, 0.0004444900000000, 0.0010193000000000 ] - [ -0.0009878700000000, 0.0007793300000000, -0.0007985300000000 ] - [ -0.0016310900000000, 0.0004935200000000, -0.0007809400000000 ] - [ -0.0012711800000000, 0.0002651700000000, -0.0009494900000000 ] - [ -0.0014355800000000, 0.0003755700000000, -0.0008844900000000 ] - [ -0.0015799000000000, 0.0003578300000000, -0.0007860500000000 ] - [ -0.0011205100000000, 0.0003207900000000, -0.0007683700000000 ] - [ -0.0014539500000000, 0.0004706300000000, -0.0008699000000000 ] - [ -0.0013205500000000, 0.0005439600000000, -0.0009109400000000 ] - [ -0.0083954400000000, 0.0117518200000000, -0.0046868100000000 ] - [ -0.0086170000000000, 0.0117567000000000, -0.0041780500000000 ] - [ -0.0080098700000000, 0.0117900400000000, -0.0057729400000000 ] - [ -0.0086938100000000, 0.0117516200000000, -0.0042248300000000 ] - [ -0.0086114700000000, 0.0117719400000000, -0.0039718200000000 ] - [ -0.0085493400000000, 0.0117667800000000, -0.0040096100000000 ] - [ -0.0086172000000000, 0.0117581300000000, -0.0039617100000000 ] - [ -0.0085282300000000, 0.0117455600000000, -0.0039714000000000 ] - [ 0.0083881300000000, 0.0121400700000000, 0.0055266200000000 ] - [ 0.0085471100000000, 0.0117568200000000, 0.0041130200000000 ] - [ 0.0085857300000000, 0.0117065200000000, 0.0040947800000000 ] - [ 0.0085702800000000, 0.0117482800000000, 0.0040944700000000 ] - [ 0.0081722400000000, 0.0115185200000000, 0.0046685900000000 ] - [ 0.0087026000000000, 0.0116796000000000, 0.0041063700000000 ] - [ 0.0085717400000000, 0.0118172000000000, 0.0040989700000000 ] - [ 0.0085937800000000, 0.0117897600000000, 0.0040881900000000 ] - [ 0.0101162400000000, -0.0108207700000000, -0.0114530300000000 ] - [ 0.0069487500000000, -0.0103791600000000, 0.0025081700000000 ] - [ 0.0071032200000000, -0.0103863800000000, 0.0026576700000000 ] - [ 0.0070979400000000, -0.0104044800000000, 0.0026176900000000 ] - [ 0.0070562400000000, -0.0103922400000000, 0.0029042600000000 ] - [ 0.0071927300000000, -0.0103747000000000, 0.0028297300000000 ] - [ 0.0071028800000000, -0.0103910400000000, 0.0027560800000000 ] - [ 0.0071398200000000, -0.0103859300000000, 0.0027413300000000 ] - [ -0.0070861600000000, -0.0101127100000000, -0.0025584200000000 ] - [ -0.0071381400000000, -0.0103524400000000, -0.0026668800000000 ] - [ -0.0071251200000000, -0.0106555200000000, -0.0025719000000000 ] - [ -0.0071295900000000, -0.0104211800000000, -0.0026647300000000 ] - [ -0.0072296700000000, -0.0106226000000000, -0.0025614300000000 ] - [ -0.0070891400000000, -0.0104534700000000, -0.0026881900000000 ] - [ -0.0071896600000000, -0.0101508300000000, -0.0025479800000000 ] - [ -0.0070597500000000, -0.0103199800000000, -0.0026777100000000 ]- atom: 97 displacement: [ 0.0031922256854888, 0.0000000000000000, -0.0094767977277615 ] forces: - [ -0.0008016100000000, 0.0013816800000000, -0.0017914500000000 ] - [ -0.0010791900000000, 0.0003281600000000, 0.0000950200000000 ] - [ -0.0006957600000000, 0.0004718200000000, -0.0001714700000000 ] - [ -0.0007723100000000, 0.0004306200000000, -0.0001084500000000 ] - [ -0.0008914900000000, 0.0004631500000000, 0.0001689400000000 ] - [ -0.0005716600000000, 0.0004398300000000, 0.0004144200000000 ] - [ -0.0007991200000000, 0.0003144500000000, 0.0000688400000000 ] - [ -0.0007131700000000, 0.0003153900000000, 0.0000305800000000 ] - [ 0.0027007700000000, -0.0004264200000000, -0.0013743500000000 ] - [ 0.0007640600000000, 0.0003775100000000, -0.0001780900000000 ] - [ 0.0007889000000000, 0.0002430100000000, -0.0000980400000000 ] - [ 0.0007495400000000, 0.0003669600000000, -0.0000751800000000 ] - [ 0.0007516800000000, 0.0003121300000000, 0.0003539200000000 ] - [ 0.0007477700000000, 0.0003701300000000, 0.0002373900000000 ] - [ 0.0007342400000000, 0.0004182000000000, 0.0001862600000000 ] - [ 0.0007420400000000, 0.0003883600000000, 0.0001589700000000 ] - [ 0.0005856300000000, -0.0010025300000000, -0.0009987100000000 ] - [ -0.0001864000000000, 0.0000573500000000, 0.0000757800000000 ] - [ -0.0003223100000000, -0.0000625800000000, 0.0005199900000000 ] - [ -0.0003542000000000, 0.0000067600000000, 0.0005770400000000 ] - [ -0.0003540600000000, -0.0001052900000000, 0.0009595400000000 ] - [ -0.0003444400000000, 0.0000253100000000, 0.0007517100000000 ] - [ -0.0003664400000000, 0.0001022600000000, 0.0007800800000000 ] - [ -0.0003499700000000, 0.0000508400000000, 0.0007143100000000 ] - [ 0.0001611800000000, 0.0001404800000000, -0.0004000600000000 ] - [ 0.0004540000000000, 0.0000491400000000, -0.0005344700000000 ] - [ 0.0003019600000000, -0.0000085300000000, -0.0005434200000000 ] - [ 0.0003992600000000, 0.0000158000000000, -0.0005852800000000 ] - [ -0.0003984200000000, 0.0015305300000000, -0.0040080400000000 ] - [ 0.0002652900000000, 0.0000235900000000, -0.0007309100000000 ] - [ 0.0003516100000000, 0.0001686600000000, -0.0007799100000000 ] - [ 0.0003173600000000, 0.0000490200000000, -0.0007049600000000 ] - [ -0.0004374500000000, -0.0030318700000000, -0.0040002100000000 ] - [ -0.0008587700000000, -0.0023052300000000, -0.0010939000000000 ] - [ -0.0006704500000000, -0.0022890600000000, -0.0009013300000000 ] - [ -0.0007099000000000, -0.0023156400000000, -0.0008954400000000 ] - [ -0.0007634700000000, -0.0022961100000000, -0.0004384700000000 ] - [ -0.0006011900000000, -0.0023089100000000, -0.0004117000000000 ] - [ -0.0007125900000000, -0.0022873800000000, -0.0006135700000000 ] - [ -0.0006508200000000, -0.0022842100000000, -0.0006200700000000 ] - [ 0.0011341000000000, -0.0015552400000000, 0.0011746800000000 ] - [ 0.0005178900000000, -0.0022929400000000, 0.0009589900000000 ] - [ 0.0008444400000000, -0.0024909200000000, 0.0008804800000000 ] - [ 0.0006312500000000, -0.0023110100000000, 0.0008618200000000 ] - [ 0.0002175500000000, -0.0027918300000000, 0.0008614000000000 ] - [ 0.0008750700000000, -0.0024472000000000, 0.0005889600000000 ] - [ 0.0005016000000000, -0.0021059900000000, 0.0007379400000000 ] - [ 0.0007325900000000, -0.0021739300000000, 0.0006586000000000 ] - [ 0.0008584300000000, 0.0001177800000000, 0.0013172400000000 ] - [ 0.0006656500000000, 0.0001016600000000, 0.0012074000000000 ] - [ 0.0008192400000000, 0.0000682200000000, 0.0014551000000000 ] - [ 0.0007686500000000, 0.0000573900000000, 0.0014545400000000 ] - [ -0.0022946700000000, -0.0016459500000000, -0.0013975600000000 ] - [ 0.0010851100000000, 0.0000691500000000, 0.0017542100000000 ] - [ 0.0008222200000000, 0.0000971900000000, 0.0016975200000000 ] - [ 0.0008581200000000, 0.0000952300000000, 0.0016455600000000 ] - [ -0.0004495400000000, 0.0003618200000000, -0.0014750000000000 ] - [ -0.0009784300000000, 0.0001681300000000, -0.0012201900000000 ] - [ -0.0007309000000000, -0.0000765800000000, -0.0014761800000000 ] - [ -0.0008338100000000, 0.0000193500000000, -0.0013952300000000 ] - [ -0.0009478100000000, -0.0000418700000000, -0.0018647000000000 ] - [ -0.0007957600000000, 0.0000605300000000, -0.0017109500000000 ] - [ -0.0008695200000000, 0.0001132200000000, -0.0017008100000000 ] - [ -0.0008128700000000, 0.0000767200000000, -0.0016485700000000 ] - [ 0.0050615100000000, 0.0019741600000000, 0.0007708500000000 ] - [ 0.0014654000000000, 0.0004009400000000, 0.0013628500000000 ] - [ 0.0013097800000000, 0.0004062500000000, 0.0010516700000000 ] - [ 0.0013254200000000, 0.0004450100000000, 0.0010335700000000 ] - [ 0.0014671100000000, 0.0004040500000000, 0.0007166000000000 ] - [ 0.0013974900000000, 0.0004264300000000, 0.0007805700000000 ] - [ 0.0014018700000000, 0.0004358200000000, 0.0008367300000000 ] - [ 0.0013851000000000, 0.0004243500000000, 0.0008473800000000 ] - [ -0.0017328200000000, 0.0000920500000000, -0.0010678100000000 ] - [ -0.0010912100000000, 0.0003749900000000, -0.0010872200000000 ] - [ -0.0014538000000000, 0.0006025700000000, -0.0009175400000000 ] - [ -0.0012860300000000, 0.0004946600000000, -0.0009840900000000 ] - [ -0.0011481000000000, 0.0005109900000000, -0.0010758800000000 ] - [ -0.0016049400000000, 0.0005474600000000, -0.0010977300000000 ] - [ -0.0012660900000000, 0.0003989300000000, -0.0009984400000000 ] - [ -0.0014001300000000, 0.0003257700000000, -0.0009572300000000 ] - [ -0.0087675000000000, 0.0117689500000000, -0.0034945800000000 ] - [ -0.0085465700000000, 0.0117725900000000, -0.0040040900000000 ] - [ -0.0091493400000000, 0.0117790400000000, -0.0024038500000000 ] - [ -0.0084704000000000, 0.0117798000000000, -0.0039562900000000 ] - [ -0.0085541100000000, 0.0117599800000000, -0.0042072900000000 ] - [ -0.0086163200000000, 0.0117656400000000, -0.0041722900000000 ] - [ -0.0085475500000000, 0.0117743300000000, -0.0042192500000000 ] - [ -0.0086358500000000, 0.0117843900000000, -0.0042111200000000 ] - [ 0.0087674300000000, 0.0113911900000000, 0.0026814600000000 ] - [ 0.0086163800000000, 0.0117721800000000, 0.0040677500000000 ] - [ 0.0085780600000000, 0.0118263800000000, 0.0040859000000000 ] - [ 0.0085924300000000, 0.0117824200000000, 0.0040855200000000 ] - [ 0.0089976000000000, 0.0120183000000000, 0.0035115300000000 ] - [ 0.0084611700000000, 0.0118503200000000, 0.0040765000000000 ] - [ 0.0085897000000000, 0.0117097300000000, 0.0040840900000000 ] - [ 0.0085682700000000, 0.0117381900000000, 0.0040928800000000 ] - [ 0.0040836200000000, -0.0101141100000000, 0.0167986900000000 ] - [ 0.0072888400000000, -0.0104084100000000, 0.0028522100000000 ] - [ 0.0071329800000000, -0.0103957300000000, 0.0027033900000000 ] - [ 0.0071381100000000, -0.0103820200000000, 0.0027431400000000 ] - [ 0.0071791900000000, -0.0103963900000000, 0.0024580300000000 ] - [ 0.0070438200000000, -0.0104131500000000, 0.0025309000000000 ] - [ 0.0071321400000000, -0.0103971700000000, 0.0026056100000000 ] - [ 0.0070950700000000, -0.0104019900000000, 0.0026177900000000 ] - [ -0.0071522800000000, -0.0106714400000000, -0.0028029000000000 ] - [ -0.0070981800000000, -0.0104355000000000, -0.0026938500000000 ] - [ -0.0071109900000000, -0.0101346000000000, -0.0027893100000000 ] - [ -0.0071037000000000, -0.0103694100000000, -0.0026964700000000 ] - [ -0.0069996300000000, -0.0101704800000000, -0.0027944500000000 ] - [ -0.0071472800000000, -0.0103337200000000, -0.0026718300000000 ] - [ -0.0070490200000000, -0.0106357100000000, -0.0028114100000000 ] - [ -0.0071753900000000, -0.0104683300000000, -0.0026812200000000 ]