# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49c57d38-b5f3-4700-b261-41b06f7fd7c9/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 BaNaZr2F11 / I4_1/a (88) / materials id 561234](https://mdr.nims.go.jp/datasets/ce2d0dae-348f-4a54-93a7-4dd84ba245f5) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.107171370000000, 4.107171370000000, 11.816048360000000 ] # a - [ 4.107171370000000, -4.107171370000000, 11.816048360000000 ] # b - [ 4.107171370000000, 4.107171370000000, -11.816048360000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.162283990000000, 0.662283990000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.587716010000000, 0.587716010000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.412283990000000, 0.412283990000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.337716010000000, 0.837716010000000, 0.500000000000000 ] mass: 137.327000 - symbol: Na # 5 coordinates: [ 0.884747460000000, 0.884747460000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.634747460000000, 0.134747460000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.865252540000000, 0.365252540000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.115252540000000, 0.115252540000000, 0.000000000000000 ] mass: 22.989769 - symbol: Zr # 9 coordinates: [ 0.714164490000000, 0.138253160000000, 0.853359530000000 ] mass: 91.224000 - symbol: Zr # 10 coordinates: [ 0.465106370000000, 0.389195040000000, 0.353359530000000 ] mass: 91.224000 - symbol: Zr # 11 coordinates: [ 0.861746840000000, 0.715106370000000, 0.575911330000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.139195040000000, 0.285835510000000, 0.424088670000000 ] mass: 91.224000 - symbol: Zr # 13 coordinates: [ 0.035835510000000, 0.111746840000000, 0.646640470000000 ] mass: 91.224000 - symbol: Zr # 14 coordinates: [ 0.888253160000000, 0.534893630000000, 0.924088670000000 ] mass: 91.224000 - symbol: Zr # 15 coordinates: [ 0.610804960000000, 0.964164490000000, 0.075911330000000 ] mass: 91.224000 - symbol: Zr # 16 coordinates: [ 0.284893630000000, 0.860804960000000, 0.146640470000000 ] mass: 91.224000 - symbol: F # 17 coordinates: [ 0.123444000000000, 0.839813170000000, 0.861281790000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.534822320000000, 0.108921500000000, 0.800364320000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.215177680000000, 0.141078500000000, 0.699635680000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.060703310000000, 0.990701400000000, 0.704088450000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.286612950000000, 0.356614860000000, 0.295911550000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.880969570000000, 0.155633740000000, 0.134954990000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.643385140000000, 0.939296690000000, 0.929998090000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.858921500000000, 0.558557180000000, 0.074099180000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.729321250000000, 0.503985420000000, 0.634954990000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.496014580000000, 0.130969570000000, 0.225335830000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.012162210000000, 0.373444000000000, 0.783630830000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.059532680000000, 0.867296480000000, 0.425186380000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.771468620000000, 0.987837790000000, 0.361281790000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.891078500000000, 0.691442820000000, 0.425900820000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.905633740000000, 0.270678750000000, 0.774664170000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.106614860000000, 0.310703310000000, 0.570001910000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.132703520000000, 0.557889900000000, 0.192236200000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.020678750000000, 0.746014580000000, 0.865045010000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.690467320000000, 0.382703520000000, 0.074813620000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.001331740000000, 0.501331740000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.740701400000000, 0.536612950000000, 0.429998090000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.484458000000000, 0.784822320000000, 0.925900820000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.307889900000000, 0.615653700000000, 0.925186380000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.365653700000000, 0.940467320000000, 0.807763800000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.689296690000000, 0.259298600000000, 0.795911550000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.384346300000000, 0.309532680000000, 0.692236200000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.978531380000000, 0.262162210000000, 0.138718210000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.869030430000000, 0.094366260000000, 0.365045010000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.844366260000000, 0.979321250000000, 0.725335830000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.251331740000000, 0.251331740000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.748668260000000, 0.748668260000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.265542000000000, 0.465177680000000, 0.574099180000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.160186830000000, 0.021468620000000, 0.283630830000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.442110100000000, 0.634346300000000, 0.574813620000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.737837790000000, 0.876556000000000, 0.716369170000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.498668260000000, 0.998668260000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.617296480000000, 0.692110100000000, 0.307763800000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.441442820000000, 0.515542000000000, 0.300364320000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.626556000000000, 0.410186830000000, 0.638718210000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.463387050000000, 0.893385140000000, 0.204088450000000 ] mass: 18.998403 - symbol: F # 57 coordinates: [ 0.308557180000000, 0.734458000000000, 0.199635680000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.589813170000000, 0.228531380000000, 0.216369170000000 ] mass: 18.998403 - symbol: F # 59 coordinates: [ 0.009298600000000, 0.713387050000000, 0.070001910000000 ] mass: 18.998403 - symbol: F # 60 coordinates: [ 0.253985420000000, 0.119030430000000, 0.274664170000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.121738285295848, 0.042315331214504 ] # a* - [ 0.121738285295848, 0.000000000000000, 0.042315331214504 ] # b* - [ 0.121738285295848, 0.121738285295848, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.214342739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.214342739999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.632096720000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.162283990000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.587716010000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.412283990000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.337716010000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.662283990000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.087716010000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.912283990000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.837716010000000 ] mass: 137.327000 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.384747460000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.134747460000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.365252540000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.615252540000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.884747460000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.634747460000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.865252540000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.115252540000000 ] mass: 22.989769 reduced_to: 12 - symbol: Zr # 17 coordinates: [ 0.638724100000000, 0.214635430000000, 0.499529060000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 18 coordinates: [ 0.138724100000000, 0.214635430000000, 0.250470940000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 19 coordinates: [ 0.214635430000000, 0.361275900000000, 0.500470940000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 20 coordinates: [ 0.785364570000000, 0.638724100000000, 0.500470940000000 ] mass: 91.224000 reduced_to: 20 - symbol: Zr # 21 coordinates: [ 0.861275900000000, 0.785364570000000, 0.250470940000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 22 coordinates: [ 0.285364570000000, 0.638724100000000, 0.249529060000000 ] mass: 91.224000 reduced_to: 22 - symbol: Zr # 23 coordinates: [ 0.714635430000000, 0.361275900000000, 0.249529060000000 ] mass: 91.224000 reduced_to: 23 - symbol: Zr # 24 coordinates: [ 0.361275900000000, 0.785364570000000, 0.499529060000000 ] mass: 91.224000 reduced_to: 24 - symbol: Zr # 25 coordinates: [ 0.138724100000000, 0.714635430000000, 0.999529060000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 26 coordinates: [ 0.638724100000000, 0.714635430000000, 0.750470940000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 27 coordinates: [ 0.714635430000000, 0.861275900000000, 0.000470940000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 28 coordinates: [ 0.285364570000000, 0.138724100000000, 0.000470940000000 ] mass: 91.224000 reduced_to: 20 - symbol: Zr # 29 coordinates: [ 0.361275900000000, 0.285364570000000, 0.750470940000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 30 coordinates: [ 0.785364570000000, 0.138724100000000, 0.749529060000000 ] mass: 91.224000 reduced_to: 22 - symbol: Zr # 31 coordinates: [ 0.214635430000000, 0.861275900000000, 0.749529060000000 ] mass: 91.224000 reduced_to: 23 - symbol: Zr # 32 coordinates: [ 0.861275900000000, 0.285364570000000, 0.999529060000000 ] mass: 91.224000 reduced_to: 24 - symbol: F # 33 coordinates: [ 0.288825480000000, 0.572456310000000, 0.550987690000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.687231750000000, 0.113132570000000, 0.421689750000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.812768250000000, 0.886867430000000, 0.328310250000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.817043270000000, 0.887045180000000, 0.173658130000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.182956730000000, 0.112954820000000, 0.173658130000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.704809580000000, 0.430145410000000, 0.450824160000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.612954820000000, 0.317043270000000, 0.326341870000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.386867430000000, 0.687231750000000, 0.171689750000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.204809580000000, 0.430145410000000, 0.299175840000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.930145410000000, 0.295190420000000, 0.200824160000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.072456310000000, 0.711174520000000, 0.300987690000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.616475090000000, 0.808711290000000, 0.250821390000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.788825480000000, 0.572456310000000, 0.199012310000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.113132570000000, 0.312768250000000, 0.578310250000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.069854590000000, 0.704809580000000, 0.200824160000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.887045180000000, 0.682956730000000, 0.423658130000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.308711290000000, 0.883524910000000, 0.249178610000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.295190420000000, 0.569854590000000, 0.450824160000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.883524910000000, 0.191288710000000, 0.499178610000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.000000000000000, 0.500000000000000, 0.501331740000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.112954820000000, 0.317043270000000, 0.423658130000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.613132570000000, 0.312768250000000, 0.171689750000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.116475090000000, 0.808711290000000, 0.499178610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.691288710000000, 0.116475090000000, 0.249178610000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.682956730000000, 0.112954820000000, 0.576341870000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.808711290000000, 0.883524910000000, 0.500821390000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.711174520000000, 0.427543690000000, 0.550987690000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.795190420000000, 0.569854590000000, 0.299175840000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.430145410000000, 0.295190420000000, 0.549175840000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.251331740000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.500000000000000, 0.500000000000000, 0.248668260000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.886867430000000, 0.687231750000000, 0.578310250000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.572456310000000, 0.711174520000000, 0.449012310000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.383524910000000, 0.191288710000000, 0.250821390000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.427543690000000, 0.288825480000000, 0.449012310000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.498668260000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.191288710000000, 0.116475090000000, 0.500821390000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.187231750000000, 0.113132570000000, 0.328310250000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.211174520000000, 0.427543690000000, 0.199012310000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.317043270000000, 0.887045180000000, 0.576341870000000 ] mass: 18.998403 reduced_to: 72 - symbol: F # 73 coordinates: [ 0.312768250000000, 0.886867430000000, 0.421689750000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.927543690000000, 0.288825480000000, 0.300987690000000 ] mass: 18.998403 reduced_to: 74 - symbol: F # 75 coordinates: [ 0.387045180000000, 0.682956730000000, 0.326341870000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 76 coordinates: [ 0.569854590000000, 0.704809580000000, 0.549175840000000 ] mass: 18.998403 reduced_to: 76 - symbol: F # 77 coordinates: [ 0.788825480000000, 0.072456310000000, 0.050987690000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 78 coordinates: [ 0.187231750000000, 0.613132570000000, 0.921689750000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 79 coordinates: [ 0.312768250000000, 0.386867430000000, 0.828310250000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 80 coordinates: [ 0.317043270000000, 0.387045180000000, 0.673658130000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 81 coordinates: [ 0.682956730000000, 0.612954820000000, 0.673658130000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 82 coordinates: [ 0.204809580000000, 0.930145410000000, 0.950824160000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 83 coordinates: [ 0.112954820000000, 0.817043270000000, 0.826341870000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 84 coordinates: [ 0.886867430000000, 0.187231750000000, 0.671689750000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 85 coordinates: [ 0.704809580000000, 0.930145410000000, 0.799175840000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 86 coordinates: [ 0.430145410000000, 0.795190420000000, 0.700824160000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 87 coordinates: [ 0.572456310000000, 0.211174520000000, 0.800987690000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 88 coordinates: [ 0.116475090000000, 0.308711290000000, 0.750821390000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 89 coordinates: [ 0.288825480000000, 0.072456310000000, 0.699012310000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 90 coordinates: [ 0.613132570000000, 0.812768250000000, 0.078310250000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 91 coordinates: [ 0.569854590000000, 0.204809580000000, 0.700824160000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 92 coordinates: [ 0.387045180000000, 0.182956730000000, 0.923658130000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 93 coordinates: [ 0.808711290000000, 0.383524910000000, 0.749178610000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 94 coordinates: [ 0.795190420000000, 0.069854590000000, 0.950824160000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 95 coordinates: [ 0.383524910000000, 0.691288710000000, 0.999178610000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 96 coordinates: [ 0.500000000000000, 0.000000000000000, 0.001331740000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 97 coordinates: [ 0.612954820000000, 0.817043270000000, 0.923658130000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 98 coordinates: [ 0.113132570000000, 0.812768250000000, 0.671689750000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 99 coordinates: [ 0.616475090000000, 0.308711290000000, 0.999178610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 100 coordinates: [ 0.191288710000000, 0.616475090000000, 0.749178610000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 101 coordinates: [ 0.182956730000000, 0.612954820000000, 0.076341870000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 102 coordinates: [ 0.308711290000000, 0.383524910000000, 0.000821390000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 103 coordinates: [ 0.211174520000000, 0.927543690000000, 0.050987690000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 104 coordinates: [ 0.295190420000000, 0.069854590000000, 0.799175840000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 105 coordinates: [ 0.930145410000000, 0.795190420000000, 0.049175840000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 106 coordinates: [ 0.500000000000000, 0.500000000000000, 0.751331740000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 107 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748668260000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 108 coordinates: [ 0.386867430000000, 0.187231750000000, 0.078310250000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 109 coordinates: [ 0.072456310000000, 0.211174520000000, 0.949012310000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 110 coordinates: [ 0.883524910000000, 0.691288710000000, 0.750821390000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 111 coordinates: [ 0.927543690000000, 0.788825480000000, 0.949012310000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.998668260000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 113 coordinates: [ 0.691288710000000, 0.616475090000000, 0.000821390000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 114 coordinates: [ 0.687231750000000, 0.613132570000000, 0.828310250000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 115 coordinates: [ 0.711174520000000, 0.927543690000000, 0.699012310000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 116 coordinates: [ 0.817043270000000, 0.387045180000000, 0.076341870000000 ] mass: 18.998403 reduced_to: 72 - symbol: F # 117 coordinates: [ 0.812768250000000, 0.386867430000000, 0.921689750000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 118 coordinates: [ 0.427543690000000, 0.788825480000000, 0.800987690000000 ] mass: 18.998403 reduced_to: 74 - symbol: F # 119 coordinates: [ 0.887045180000000, 0.182956730000000, 0.826341870000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 120 coordinates: [ 0.069854590000000, 0.204809580000000, 0.049175840000000 ] mass: 18.998403 reduced_to: 76supercell: lattice: - [ 8.214342739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.214342739999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.632096720000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.162283990000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.587716010000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.412283990000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.337716010000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.662283990000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.087716010000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.912283990000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.837716010000000 ] mass: 137.327000 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.384747460000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.134747460000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.365252540000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.615252540000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.884747460000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.634747460000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.865252540000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.115252540000000 ] mass: 22.989769 reduced_to: 12 - symbol: Zr # 17 coordinates: [ 0.638724100000000, 0.214635430000000, 0.499529060000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 18 coordinates: [ 0.138724100000000, 0.214635430000000, 0.250470940000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 19 coordinates: [ 0.214635430000000, 0.361275900000000, 0.500470940000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 20 coordinates: [ 0.785364570000000, 0.638724100000000, 0.500470940000000 ] mass: 91.224000 reduced_to: 20 - symbol: Zr # 21 coordinates: [ 0.861275900000000, 0.785364570000000, 0.250470940000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 22 coordinates: [ 0.285364570000000, 0.638724100000000, 0.249529060000000 ] mass: 91.224000 reduced_to: 22 - symbol: Zr # 23 coordinates: [ 0.714635430000000, 0.361275900000000, 0.249529060000000 ] mass: 91.224000 reduced_to: 23 - symbol: Zr # 24 coordinates: [ 0.361275900000000, 0.785364570000000, 0.499529060000000 ] mass: 91.224000 reduced_to: 24 - symbol: Zr # 25 coordinates: [ 0.138724100000000, 0.714635430000000, 0.999529060000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 26 coordinates: [ 0.638724100000000, 0.714635430000000, 0.750470940000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 27 coordinates: [ 0.714635430000000, 0.861275900000000, 0.000470940000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 28 coordinates: [ 0.285364570000000, 0.138724100000000, 0.000470940000000 ] mass: 91.224000 reduced_to: 20 - symbol: Zr # 29 coordinates: [ 0.361275900000000, 0.285364570000000, 0.750470940000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 30 coordinates: [ 0.785364570000000, 0.138724100000000, 0.749529060000000 ] mass: 91.224000 reduced_to: 22 - symbol: Zr # 31 coordinates: [ 0.214635430000000, 0.861275900000000, 0.749529060000000 ] mass: 91.224000 reduced_to: 23 - symbol: Zr # 32 coordinates: [ 0.861275900000000, 0.285364570000000, 0.999529060000000 ] mass: 91.224000 reduced_to: 24 - symbol: F # 33 coordinates: [ 0.288825480000000, 0.572456310000000, 0.550987690000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.687231750000000, 0.113132570000000, 0.421689750000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.812768250000000, 0.886867430000000, 0.328310250000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.817043270000000, 0.887045180000000, 0.173658130000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.182956730000000, 0.112954820000000, 0.173658130000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.704809580000000, 0.430145410000000, 0.450824160000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.612954820000000, 0.317043270000000, 0.326341870000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.386867430000000, 0.687231750000000, 0.171689750000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.204809580000000, 0.430145410000000, 0.299175840000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.930145410000000, 0.295190420000000, 0.200824160000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.072456310000000, 0.711174520000000, 0.300987690000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.616475090000000, 0.808711290000000, 0.250821390000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.788825480000000, 0.572456310000000, 0.199012310000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.113132570000000, 0.312768250000000, 0.578310250000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.069854590000000, 0.704809580000000, 0.200824160000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.887045180000000, 0.682956730000000, 0.423658130000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.308711290000000, 0.883524910000000, 0.249178610000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.295190420000000, 0.569854590000000, 0.450824160000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.883524910000000, 0.191288710000000, 0.499178610000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.000000000000000, 0.500000000000000, 0.501331740000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.112954820000000, 0.317043270000000, 0.423658130000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.613132570000000, 0.312768250000000, 0.171689750000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.116475090000000, 0.808711290000000, 0.499178610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.691288710000000, 0.116475090000000, 0.249178610000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.682956730000000, 0.112954820000000, 0.576341870000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.808711290000000, 0.883524910000000, 0.500821390000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.711174520000000, 0.427543690000000, 0.550987690000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.795190420000000, 0.569854590000000, 0.299175840000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.430145410000000, 0.295190420000000, 0.549175840000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.251331740000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.500000000000000, 0.500000000000000, 0.248668260000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.886867430000000, 0.687231750000000, 0.578310250000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.572456310000000, 0.711174520000000, 0.449012310000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.383524910000000, 0.191288710000000, 0.250821390000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.427543690000000, 0.288825480000000, 0.449012310000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.498668260000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.191288710000000, 0.116475090000000, 0.500821390000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.187231750000000, 0.113132570000000, 0.328310250000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.211174520000000, 0.427543690000000, 0.199012310000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.317043270000000, 0.887045180000000, 0.576341870000000 ] mass: 18.998403 reduced_to: 72 - symbol: F # 73 coordinates: [ 0.312768250000000, 0.886867430000000, 0.421689750000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.927543690000000, 0.288825480000000, 0.300987690000000 ] mass: 18.998403 reduced_to: 74 - symbol: F # 75 coordinates: [ 0.387045180000000, 0.682956730000000, 0.326341870000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 76 coordinates: [ 0.569854590000000, 0.704809580000000, 0.549175840000000 ] mass: 18.998403 reduced_to: 76 - symbol: F # 77 coordinates: [ 0.788825480000000, 0.072456310000000, 0.050987690000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 78 coordinates: [ 0.187231750000000, 0.613132570000000, 0.921689750000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 79 coordinates: [ 0.312768250000000, 0.386867430000000, 0.828310250000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 80 coordinates: [ 0.317043270000000, 0.387045180000000, 0.673658130000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 81 coordinates: [ 0.682956730000000, 0.612954820000000, 0.673658130000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 82 coordinates: [ 0.204809580000000, 0.930145410000000, 0.950824160000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 83 coordinates: [ 0.112954820000000, 0.817043270000000, 0.826341870000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 84 coordinates: [ 0.886867430000000, 0.187231750000000, 0.671689750000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 85 coordinates: [ 0.704809580000000, 0.930145410000000, 0.799175840000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 86 coordinates: [ 0.430145410000000, 0.795190420000000, 0.700824160000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 87 coordinates: [ 0.572456310000000, 0.211174520000000, 0.800987690000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 88 coordinates: [ 0.116475090000000, 0.308711290000000, 0.750821390000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 89 coordinates: [ 0.288825480000000, 0.072456310000000, 0.699012310000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 90 coordinates: [ 0.613132570000000, 0.812768250000000, 0.078310250000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 91 coordinates: [ 0.569854590000000, 0.204809580000000, 0.700824160000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 92 coordinates: [ 0.387045180000000, 0.182956730000000, 0.923658130000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 93 coordinates: [ 0.808711290000000, 0.383524910000000, 0.749178610000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 94 coordinates: [ 0.795190420000000, 0.069854590000000, 0.950824160000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 95 coordinates: [ 0.383524910000000, 0.691288710000000, 0.999178610000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 96 coordinates: [ 0.500000000000000, 0.000000000000000, 0.001331740000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 97 coordinates: [ 0.612954820000000, 0.817043270000000, 0.923658130000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 98 coordinates: [ 0.113132570000000, 0.812768250000000, 0.671689750000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 99 coordinates: [ 0.616475090000000, 0.308711290000000, 0.999178610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 100 coordinates: [ 0.191288710000000, 0.616475090000000, 0.749178610000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 101 coordinates: [ 0.182956730000000, 0.612954820000000, 0.076341870000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 102 coordinates: [ 0.308711290000000, 0.383524910000000, 0.000821390000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 103 coordinates: [ 0.211174520000000, 0.927543690000000, 0.050987690000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 104 coordinates: [ 0.295190420000000, 0.069854590000000, 0.799175840000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 105 coordinates: [ 0.930145410000000, 0.795190420000000, 0.049175840000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 106 coordinates: [ 0.500000000000000, 0.500000000000000, 0.751331740000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 107 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748668260000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 108 coordinates: [ 0.386867430000000, 0.187231750000000, 0.078310250000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 109 coordinates: [ 0.072456310000000, 0.211174520000000, 0.949012310000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 110 coordinates: [ 0.883524910000000, 0.691288710000000, 0.750821390000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 111 coordinates: [ 0.927543690000000, 0.788825480000000, 0.949012310000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.998668260000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 113 coordinates: [ 0.691288710000000, 0.616475090000000, 0.000821390000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 114 coordinates: [ 0.687231750000000, 0.613132570000000, 0.828310250000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 115 coordinates: [ 0.711174520000000, 0.927543690000000, 0.699012310000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 116 coordinates: [ 0.817043270000000, 0.387045180000000, 0.076341870000000 ] mass: 18.998403 reduced_to: 72 - symbol: F # 117 coordinates: [ 0.812768250000000, 0.386867430000000, 0.921689750000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 118 coordinates: [ 0.427543690000000, 0.788825480000000, 0.800987690000000 ] mass: 18.998403 reduced_to: 74 - symbol: F # 119 coordinates: [ 0.887045180000000, 0.182956730000000, 0.826341870000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 120 coordinates: [ 0.069854590000000, 0.204809580000000, 0.049175840000000 ] mass: 18.998403 reduced_to: 76displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0472949000000000, 0.0041593500000000, -0.0003471900000000 ] - [ 0.0000335600000000, 0.0000074800000000, 0.0000777700000000 ] - [ 0.0009690800000000, 0.0003603600000000, -0.0000698600000000 ] - [ -0.0051505300000000, 0.0000000700000000, 0.0000633000000000 ] - [ 0.0000213400000000, -0.0000063800000000, -0.0000723200000000 ] - [ -0.0051462700000000, -0.0009937100000000, 0.0000813000000000 ] - [ -0.0007149900000000, -0.0003603400000000, -0.0000713000000000 ] - [ 0.0002019600000000, -0.0000000600000000, 0.0000772500000000 ] - [ -0.0005153200000000, 0.0001234800000000, -0.0004067100000000 ] - [ 0.0021294400000000, -0.0005931100000000, -0.0004122900000000 ] - [ 0.0006545900000000, -0.0001813800000000, 0.0004087000000000 ] - [ -0.0000132800000000, -0.0000002300000000, 0.0004083500000000 ] - [ 0.0003011000000000, 0.0000232800000000, -0.0004062000000000 ] - [ -0.0000087700000000, 0.0000004300000000, -0.0004063300000000 ] - [ -0.0002146900000000, 0.0001272900000000, 0.0004087900000000 ] - [ 0.0087898800000000, 0.0007451800000000, 0.0003820500000000 ] - [ -0.0004108500000000, -0.0000891200000000, 0.0005478000000000 ] - [ 0.0147673800000000, -0.0072081000000000, -0.0149902900000000 ] - [ -0.0000946100000000, 0.0002988400000000, -0.0006056100000000 ] - [ 0.0000516900000000, -0.0002853200000000, -0.0000778900000000 ] - [ 0.0153458100000000, -0.0071639900000000, 0.0144370800000000 ] - [ 0.0008202100000000, 0.0084387900000000, -0.0061078500000000 ] - [ 0.0006023400000000, 0.0090274600000000, 0.0067730900000000 ] - [ 0.0001734200000000, 0.0000579000000000, 0.0001524600000000 ] - [ 0.0027541400000000, 0.0019787900000000, 0.0029067200000000 ] - [ -0.0003309000000000, -0.0000907400000000, -0.0004299900000000 ] - [ 0.0003452300000000, -0.0008663900000000, -0.0086653700000000 ] - [ 0.0005530700000000, -0.0014345500000000, 0.0080011800000000 ] - [ 0.0002527400000000, 0.0000563100000000, -0.0002563100000000 ] - [ 0.0000678700000000, -0.0002649500000000, 0.0002863000000000 ] - [ -0.0000788000000000, 0.0003189000000000, 0.0004132300000000 ] - [ 0.0033227200000000, 0.0021363000000000, -0.0022356900000000 ] - [ -0.0002063300000000, 0.0000570500000000, -0.0001420800000000 ] - [ 0.0002791700000000, -0.0000403900000000, -0.0002832500000000 ] - [ -0.0005891700000000, -0.0007686900000000, -0.0020448600000000 ] - [ 0.0031776700000000, 0.0014316200000000, -0.0063253700000000 ] - [ 0.0029914100000000, 0.0022388600000000, 0.0063288400000000 ] - [ 0.0001170700000000, 0.0001289400000000, 0.0001261900000000 ] - [ 0.0017541600000000, -0.0005086000000000, -0.0016147700000000 ] - [ 0.0032545300000000, 0.0015262900000000, 0.0003555100000000 ] - [ -0.0002088500000000, 0.0008764200000000, 0.0009206100000000 ] - [ -0.0049552600000000, 0.0005933100000000, -0.0002176600000000 ] - [ -0.0034018800000000, 0.0008481000000000, -0.0001667800000000 ] - [ 0.0026371000000000, -0.0004738600000000, -0.0003672000000000 ] - [ -0.0009935100000000, 0.0015551200000000, -0.0003136300000000 ] - [ -0.0000809700000000, -0.0001804300000000, 0.0001634300000000 ] - [ -0.0052095100000000, 0.0008059600000000, 0.0006794800000000 ] - [ -0.0003607400000000, 0.0002136700000000, -0.0002648300000000 ] - [ 0.0041455000000000, -0.0026715300000000, -0.0017757000000000 ] - [ -0.0000788800000000, -0.0001156700000000, 0.0003473000000000 ] - [ 0.0001211700000000, 0.0002090300000000, -0.0000863100000000 ] - [ -0.0000932000000000, 0.0000598100000000, -0.0001920200000000 ] - [ 0.0002647700000000, -0.0001521000000000, 0.0002348400000000 ] - [ 0.0031680500000000, 0.0012520500000000, -0.0005785800000000 ] - [ -0.0002110100000000, -0.0002022500000000, -0.0000674500000000 ] - [ 0.0046959400000000, -0.0029214100000000, 0.0018112700000000 ] - [ 0.0001799600000000, 0.0003235000000000, -0.0000072400000000 ] - [ -0.0002263000000000, 0.0001291900000000, 0.0000605500000000 ] - [ 0.0002087300000000, -0.0000431600000000, -0.0002045000000000 ] - [ -0.0003962900000000, 0.0006416700000000, -0.0013973900000000 ] - [ 0.0001727100000000, -0.0001124100000000, -0.0002301800000000 ] - [ -0.0057906400000000, -0.0045537700000000, -0.0002022200000000 ] - [ 0.0040425400000000, -0.0015534100000000, 0.0001958300000000 ] - [ 0.0000360100000000, 0.0001732000000000, 0.0001064200000000 ] - [ 0.0001685800000000, 0.0001898700000000, 0.0001467500000000 ] - [ 0.0029069900000000, -0.0000421700000000, 0.0005461500000000 ] - [ 0.0000682800000000, -0.0002253700000000, 0.0001963100000000 ] - [ 0.0000638400000000, 0.0000496000000000, 0.0001907700000000 ] - [ 0.0001850300000000, -0.0002032900000000, 0.0000890000000000 ] - [ -0.0002449800000000, -0.0008852900000000, 0.0023078400000000 ] - [ -0.0005936500000000, 0.0014320900000000, 0.0006577000000000 ] - [ -0.0001845300000000, -0.0003040100000000, 0.0000302600000000 ] - [ -0.0000752200000000, 0.0000774700000000, 0.0000081300000000 ] - [ -0.0034863300000000, 0.0004279700000000, -0.0001813900000000 ] - [ 0.0011270900000000, -0.0001428400000000, 0.0016419200000000 ] - [ -0.0000718800000000, 0.0000827000000000, -0.0002460500000000 ] - [ -0.0019532800000000, -0.0010265100000000, 0.0038660300000000 ] - [ 0.0001916800000000, -0.0001696700000000, -0.0004949800000000 ] - [ -0.0001589800000000, 0.0000785800000000, 0.0000755700000000 ] - [ -0.0001823700000000, -0.0003072200000000, -0.0000214700000000 ] - [ 0.0001828700000000, 0.0003184700000000, -0.0000084600000000 ] - [ -0.0000532900000000, -0.0003568300000000, -0.0007571500000000 ] - [ 0.0002873100000000, -0.0001917000000000, -0.0000410000000000 ] - [ 0.0000528800000000, 0.0001756700000000, -0.0001328500000000 ] - [ 0.0001031500000000, 0.0001128800000000, -0.0001851900000000 ] - [ 0.0001393600000000, -0.0001032100000000, 0.0002387000000000 ] - [ 0.0000914700000000, 0.0001983000000000, -0.0001821600000000 ] - [ -0.0001838000000000, -0.0002022500000000, 0.0000695800000000 ] - [ -0.0002087700000000, 0.0000477400000000, 0.0001585500000000 ] - [ 0.0029938100000000, -0.0027761600000000, -0.0006829300000000 ] - [ -0.0001049800000000, 0.0000923900000000, 0.0002338700000000 ] - [ 0.0003195700000000, 0.0003087700000000, -0.0008505500000000 ] - [ -0.0002090600000000, 0.0001605400000000, -0.0000720200000000 ] - [ -0.0002447000000000, -0.0005946300000000, 0.0012346600000000 ] - [ 0.0010495900000000, 0.0000100400000000, -0.0002503300000000 ] - [ 0.0029677900000000, -0.0016364700000000, -0.0001975600000000 ] - [ 0.0009448700000000, -0.0000583800000000, 0.0008182200000000 ] - [ -0.0000667500000000, -0.0001779700000000, -0.0001459200000000 ] - [ 0.0007293200000000, -0.0004018600000000, 0.0000955900000000 ] - [ 0.0002020500000000, -0.0001728100000000, -0.0000807600000000 ] - [ -0.0004100300000000, 0.0000509400000000, -0.0010599800000000 ] - [ -0.0001297800000000, 0.0012644000000000, -0.0005299500000000 ] - [ -0.0015536600000000, -0.0011276100000000, -0.0041826100000000 ] - [ -0.0000921500000000, -0.0001318200000000, -0.0002903300000000 ] - [ -0.0022040300000000, 0.0004405500000000, 0.0006245200000000 ] - [ 0.0000261900000000, 0.0000262800000000, -0.0001917000000000 ] - [ -0.0000259100000000, 0.0000113900000000, 0.0001909500000000 ] - [ 0.0030730800000000, -0.0023605400000000, 0.0008421500000000 ] - [ -0.0010345800000000, 0.0005297100000000, -0.0001107800000000 ] - [ 0.0001480700000000, 0.0002088700000000, 0.0000809400000000 ] - [ -0.0011285300000000, 0.0001128600000000, 0.0004562900000000 ] - [ -0.0010039700000000, -0.0006893100000000, 0.0001921200000000 ] - [ 0.0002863300000000, 0.0009266300000000, 0.0006737400000000 ] - [ 0.0001948100000000, -0.0000391000000000, 0.0001963200000000 ] - [ 0.0002064500000000, -0.0000525600000000, 0.0001832700000000 ] - [ -0.0007672300000000, -0.0005787900000000, 0.0010951700000000 ] - [ -0.0001604200000000, -0.0000522600000000, 0.0002212200000000 ] - [ -0.0000087900000000, -0.0002169200000000, -0.0001630800000000 ] - [ -0.0003397900000000, 0.0001731100000000, 0.0000662000000000 ] - [ -0.0024566000000000, 0.0006317600000000, -0.0010817200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0041527500000000, -0.0617558700000000, -0.0001207400000000 ] - [ 0.0000074300000000, -0.0000313000000000, 0.0000750700000000 ] - [ -0.0002248600000000, -0.0007150100000000, -0.0000757800000000 ] - [ 0.0000000000000000, -0.0051505700000000, 0.0000576800000000 ] - [ -0.0000064200000000, 0.0000176400000000, -0.0000745700000000 ] - [ -0.0009938200000000, 0.0168712900000000, 0.0000208700000000 ] - [ 0.0002249400000000, 0.0009688900000000, -0.0000772400000000 ] - [ 0.0000000300000000, 0.0002018800000000, 0.0000749700000000 ] - [ -0.0001893100000000, 0.0006923400000000, -0.0004051300000000 ] - [ 0.0003870200000000, 0.0022015100000000, -0.0004084800000000 ] - [ 0.0001660600000000, 0.0006568500000000, 0.0004078300000000 ] - [ 0.0000009700000000, 0.0000132900000000, 0.0004075000000000 ] - [ -0.0001289800000000, -0.0002132900000000, -0.0004066000000000 ] - [ -0.0000022100000000, -0.0000098000000000, -0.0004075000000000 ] - [ 0.0001182400000000, -0.0002242600000000, 0.0004075800000000 ] - [ -0.0005809000000000, -0.0027600800000000, 0.0004109800000000 ] - [ -0.0002804100000000, -0.0001336800000000, 0.0005722300000000 ] - [ -0.0093911600000000, 0.0008472500000000, 0.0068159800000000 ] - [ -0.0000696100000000, 0.0004593300000000, -0.0001716900000000 ] - [ 0.0000783100000000, -0.0001236900000000, -0.0005182800000000 ] - [ -0.0087956300000000, 0.0010686200000000, -0.0075300100000000 ] - [ 0.0070761500000000, 0.0151876300000000, -0.0138035700000000 ] - [ 0.0070277500000000, 0.0157419300000000, 0.0146390900000000 ] - [ 0.0003029600000000, 0.0000149100000000, 0.0001219000000000 ] - [ -0.0000969000000000, 0.0003798000000000, 0.0028494400000000 ] - [ -0.0002841300000000, -0.0000529400000000, -0.0002579900000000 ] - [ -0.0030164600000000, -0.0039327200000000, 0.0086379800000000 ] - [ -0.0028629000000000, -0.0045486400000000, -0.0093132300000000 ] - [ 0.0002993000000000, 0.0000938400000000, -0.0004356300000000 ] - [ 0.0000741300000000, -0.0003484600000000, 0.0003177000000000 ] - [ -0.0000738500000000, 0.0002354900000000, 0.0003757000000000 ] - [ 0.0004954100000000, 0.0004976900000000, -0.0021676100000000 ] - [ -0.0002204300000000, 0.0000085200000000, -0.0001535000000000 ] - [ 0.0002172900000000, 0.0000839000000000, -0.0002112000000000 ] - [ 0.0001942300000000, 0.0015264400000000, 0.0019299000000000 ] - [ -0.0002241400000000, 0.0020699300000000, 0.0015647000000000 ] - [ 0.0000785100000000, 0.0027363200000000, -0.0015503500000000 ] - [ 0.0000777500000000, 0.0000183400000000, 0.0001335000000000 ] - [ 0.0010040200000000, -0.0006057200000000, -0.0019398300000000 ] - [ -0.0003271700000000, 0.0045156400000000, 0.0046335000000000 ] - [ -0.0005875400000000, -0.0035078300000000, -0.0003158300000000 ] - [ -0.0010506600000000, -0.0010666300000000, -0.0002439500000000 ] - [ -0.0004874400000000, -0.0000792200000000, 0.0010141800000000 ] - [ 0.0031065900000000, 0.0030960500000000, -0.0004779800000000 ] - [ -0.0007549500000000, -0.0051058800000000, 0.0007228200000000 ] - [ -0.0000494700000000, -0.0001744100000000, 0.0001186200000000 ] - [ -0.0012758000000000, -0.0008865500000000, 0.0007142900000000 ] - [ -0.0003671900000000, 0.0001132100000000, 0.0001984800000000 ] - [ 0.0004346500000000, 0.0034815600000000, -0.0002491600000000 ] - [ -0.0001177700000000, -0.0002262000000000, 0.0003404900000000 ] - [ 0.0001450800000000, 0.0002228400000000, -0.0000936200000000 ] - [ 0.0000409500000000, -0.0000626600000000, -0.0001914800000000 ] - [ 0.0002598900000000, -0.0002514400000000, -0.0002247600000000 ] - [ -0.0002201700000000, 0.0048129900000000, -0.0048679800000000 ] - [ -0.0001853300000000, -0.0001891700000000, -0.0000584500000000 ] - [ 0.0008950000000000, 0.0032473700000000, 0.0001596500000000 ] - [ 0.0001784200000000, 0.0003321900000000, -0.0000129400000000 ] - [ -0.0001929000000000, 0.0002108500000000, 0.0000844200000000 ] - [ 0.0001948100000000, -0.0000915700000000, -0.0001918500000000 ] - [ -0.0007882500000000, -0.0037660100000000, -0.0001628900000000 ] - [ 0.0001239500000000, -0.0000984400000000, -0.0002683700000000 ] - [ 0.0017010700000000, 0.0042295200000000, -0.0001876500000000 ] - [ 0.0043562700000000, -0.0058232000000000, 0.0001804700000000 ] - [ 0.0000680700000000, 0.0001790400000000, 0.0001530500000000 ] - [ 0.0000696100000000, 0.0001883400000000, 0.0002982700000000 ] - [ 0.0033765500000000, 0.0036194100000000, 0.0007731000000000 ] - [ -0.0000304800000000, -0.0002265500000000, 0.0000458200000000 ] - [ 0.0000467900000000, 0.0000819200000000, 0.0001912000000000 ] - [ 0.0002190400000000, -0.0001197700000000, 0.0000670000000000 ] - [ 0.0005477300000000, 0.0014101200000000, -0.0016559600000000 ] - [ -0.0003220200000000, -0.0052000500000000, -0.0003959600000000 ] - [ -0.0001865600000000, -0.0002949300000000, 0.0000378900000000 ] - [ -0.0001360800000000, 0.0001991900000000, -0.0000590400000000 ] - [ -0.0005928700000000, -0.0004856300000000, -0.0013599200000000 ] - [ 0.0003769900000000, -0.0002523300000000, 0.0019580000000000 ] - [ -0.0001205500000000, 0.0000965600000000, -0.0002065300000000 ] - [ -0.0002058400000000, 0.0025373800000000, 0.0009117300000000 ] - [ 0.0002150300000000, -0.0003858500000000, -0.0005116100000000 ] - [ -0.0001871700000000, 0.0000143600000000, 0.0001816500000000 ] - [ -0.0001807900000000, -0.0003203700000000, -0.0000062500000000 ] - [ 0.0001843400000000, 0.0003064000000000, -0.0000205200000000 ] - [ 0.0004912500000000, 0.0014239700000000, 0.0001619700000000 ] - [ 0.0003368100000000, -0.0001622500000000, -0.0000339800000000 ] - [ 0.0000580500000000, 0.0001769300000000, -0.0001362400000000 ] - [ 0.0001020200000000, 0.0001558500000000, -0.0002804300000000 ] - [ 0.0001173600000000, -0.0000960200000000, 0.0002294000000000 ] - [ 0.0000322500000000, 0.0002165300000000, -0.0001347300000000 ] - [ -0.0001546000000000, -0.0002113900000000, 0.0000829400000000 ] - [ -0.0002034300000000, 0.0000645500000000, 0.0001805600000000 ] - [ -0.0006315500000000, 0.0064947100000000, 0.0003156700000000 ] - [ -0.0001269800000000, 0.0000997000000000, 0.0002448100000000 ] - [ -0.0009258700000000, 0.0000566700000000, 0.0008553400000000 ] - [ -0.0002080400000000, 0.0001537600000000, -0.0000741300000000 ] - [ 0.0002971000000000, 0.0011850100000000, 0.0003084600000000 ] - [ -0.0002804600000000, -0.0003300200000000, -0.0006636800000000 ] - [ -0.0023779700000000, 0.0027773100000000, -0.0001947500000000 ] - [ -0.0002998200000000, -0.0003113000000000, -0.0008841600000000 ] - [ -0.0000604100000000, -0.0001765400000000, -0.0001386300000000 ] - [ -0.0006174400000000, -0.0007348400000000, 0.0005201100000000 ] - [ 0.0002034500000000, -0.0001784800000000, -0.0000774100000000 ] - [ -0.0003523800000000, -0.0005059800000000, -0.0013574700000000 ] - [ -0.0001152100000000, -0.0013878500000000, 0.0009412300000000 ] - [ 0.0001993800000000, 0.0024268500000000, -0.0012760600000000 ] - [ -0.0000930500000000, -0.0000886500000000, -0.0001934800000000 ] - [ 0.0011700500000000, -0.0000029300000000, -0.0010038900000000 ] - [ -0.0000211300000000, -0.0000317400000000, -0.0001911300000000 ] - [ -0.0000057700000000, 0.0000159900000000, 0.0001913100000000 ] - [ -0.0006350200000000, 0.0070194500000000, -0.0003058600000000 ] - [ 0.0006861100000000, 0.0000397400000000, 0.0006543900000000 ] - [ 0.0001757600000000, 0.0001999200000000, 0.0000690500000000 ] - [ 0.0005883700000000, -0.0003782000000000, -0.0003106100000000 ] - [ -0.0004283800000000, -0.0011160300000000, 0.0001928100000000 ] - [ 0.0002917700000000, -0.0017340600000000, -0.0007852300000000 ] - [ 0.0001660500000000, -0.0001042300000000, 0.0000927200000000 ] - [ 0.0002119000000000, -0.0000358600000000, 0.0001629300000000 ] - [ -0.0007316900000000, -0.0011242000000000, 0.0014045300000000 ] - [ -0.0001396000000000, -0.0002683200000000, 0.0002396800000000 ] - [ -0.0000677100000000, -0.0001991200000000, -0.0002090700000000 ] - [ -0.0002899700000000, 0.0002031600000000, 0.0000607700000000 ] - [ 0.0009238600000000, 0.0002000300000000, 0.0005286600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0703436300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039279600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034663700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0125519800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037607400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0089004800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034703600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036495600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011687800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055272500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016428200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022514600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014371700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014486200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025445300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054530200000000 ] - [ -0.0002079400000000, 0.0003072600000000, 0.0058219300000000 ] - [ -0.0116550100000000, 0.0042844800000000, -0.0067246100000000 ] - [ -0.0003617700000000, 0.0003857800000000, 0.0046424300000000 ] - [ 0.0003617700000000, -0.0003857800000000, 0.0046424300000000 ] - [ 0.0116550100000000, -0.0042844800000000, -0.0067246100000000 ] - [ -0.0038263400000000, -0.0118991000000000, -0.0071298400000000 ] - [ 0.0038263400000000, 0.0118991000000000, -0.0071298400000000 ] - [ 0.0002079400000000, -0.0003072600000000, 0.0058219300000000 ] - [ 0.0011888200000000, 0.0040623400000000, 0.0007178300000000 ] - [ -0.0003588000000000, -0.0001440300000000, 0.0048920300000000 ] - [ -0.0078526200000000, 0.0040494500000000, 0.0116802400000000 ] - [ 0.0078526200000000, -0.0040494500000000, 0.0116802400000000 ] - [ 0.0003588000000000, 0.0001440300000000, 0.0048920300000000 ] - [ -0.0000983600000000, -0.0003116900000000, 0.0055666400000000 ] - [ 0.0000983600000000, 0.0003116900000000, 0.0055666400000000 ] - [ -0.0011888200000000, -0.0040623400000000, 0.0007178300000000 ] - [ -0.0001330000000000, 0.0001457900000000, -0.0013793100000000 ] - [ -0.0001122200000000, -0.0010638300000000, -0.0029026500000000 ] - [ -0.0017614900000000, 0.0003262900000000, -0.0013030200000000 ] - [ 0.0007991600000000, -0.0023731500000000, 0.0088906100000000 ] - [ -0.0007991600000000, 0.0023731500000000, 0.0088906100000000 ] - [ 0.0000186800000000, 0.0000363400000000, -0.0008265300000000 ] - [ -0.0002265800000000, -0.0016045200000000, -0.0009345800000000 ] - [ -0.0028330500000000, -0.0005874400000000, 0.0101830900000000 ] - [ 0.0007842300000000, -0.0002109200000000, -0.0002893200000000 ] - [ -0.0002151800000000, -0.0007442500000000, 0.0033631700000000 ] - [ 0.0003441500000000, 0.0008821400000000, -0.0003533900000000 ] - [ -0.0042830400000000, -0.0019296300000000, 0.0058185500000000 ] - [ -0.0005469900000000, 0.0005149600000000, 0.0037104400000000 ] - [ 0.0006491900000000, -0.0001467800000000, -0.0021442700000000 ] - [ 0.0002151800000000, 0.0007442500000000, 0.0033631700000000 ] - [ 0.0001586500000000, 0.0004963700000000, -0.0017381300000000 ] - [ -0.0027973700000000, 0.0039276200000000, 0.0069112300000000 ] - [ -0.0000186800000000, -0.0000363400000000, -0.0008265300000000 ] - [ 0.0000413400000000, 0.0001671500000000, -0.0011527100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008489900000000 ] - [ -0.0001586500000000, -0.0004963700000000, -0.0017381300000000 ] - [ 0.0028330500000000, 0.0005874400000000, 0.0101830900000000 ] - [ -0.0000413400000000, -0.0001671500000000, -0.0011527100000000 ] - [ 0.0027973700000000, -0.0039276200000000, 0.0069112300000000 ] - [ -0.0000981000000000, 0.0008960200000000, -0.0019941200000000 ] - [ -0.0002598100000000, 0.0002531200000000, -0.0009733800000000 ] - [ 0.0001330000000000, -0.0001457900000000, -0.0013793100000000 ] - [ -0.0007842300000000, 0.0002109200000000, -0.0002893200000000 ] - [ 0.0001897800000000, -0.0001525500000000, -0.0013953100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007695300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014346500000000 ] - [ -0.0006491900000000, 0.0001467800000000, -0.0021442700000000 ] - [ -0.0000656900000000, 0.0003625700000000, -0.0010842600000000 ] - [ 0.0042830400000000, 0.0019296300000000, 0.0058185500000000 ] - [ 0.0000656900000000, -0.0003625700000000, -0.0010842600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005672000000000 ] - [ 0.0002598100000000, -0.0002531200000000, -0.0009733800000000 ] - [ 0.0017614900000000, -0.0003262900000000, -0.0013030200000000 ] - [ 0.0005469900000000, -0.0005149600000000, 0.0037104400000000 ] - [ 0.0000981000000000, -0.0008960200000000, -0.0019941200000000 ] - [ 0.0001122200000000, 0.0010638300000000, -0.0029026500000000 ] - [ -0.0003441500000000, -0.0008821400000000, -0.0003533900000000 ] - [ 0.0002265800000000, 0.0016045200000000, -0.0009345800000000 ] - [ -0.0001897800000000, 0.0001525500000000, -0.0013953100000000 ] - [ 0.0028284100000000, 0.0017047800000000, -0.0019539800000000 ] - [ 0.0000172800000000, -0.0006146000000000, -0.0019483100000000 ] - [ -0.0001658500000000, -0.0005995800000000, -0.0021406000000000 ] - [ -0.0004479000000000, 0.0002607200000000, -0.0019961100000000 ] - [ 0.0004479000000000, -0.0002607200000000, -0.0019961100000000 ] - [ -0.0005142100000000, -0.0009459600000000, -0.0010442000000000 ] - [ 0.0008647800000000, 0.0000368700000000, -0.0019314300000000 ] - [ 0.0007741500000000, 0.0002176100000000, -0.0024389200000000 ] - [ 0.0001484300000000, 0.0001397900000000, -0.0014294300000000 ] - [ 0.0001017600000000, -0.0000669400000000, -0.0009230400000000 ] - [ 0.0001170200000000, 0.0001744900000000, -0.0014245800000000 ] - [ -0.0002257800000000, -0.0002163600000000, -0.0009742900000000 ] - [ -0.0002651400000000, -0.0000031100000000, -0.0010592000000000 ] - [ -0.0019752400000000, 0.0055572600000000, 0.0070732300000000 ] - [ -0.0001017600000000, 0.0000669400000000, -0.0009230400000000 ] - [ 0.0003623500000000, 0.0009845600000000, -0.0025914400000000 ] - [ -0.0001636200000000, 0.0001501100000000, -0.0011227500000000 ] - [ 0.0005142100000000, 0.0009459600000000, -0.0010442000000000 ] - [ -0.0007276700000000, -0.0008776700000000, -0.0005150900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032208900000000 ] - [ -0.0003623500000000, -0.0009845600000000, -0.0025914400000000 ] - [ -0.0007741500000000, -0.0002176100000000, -0.0024389200000000 ] - [ 0.0007276700000000, 0.0008776700000000, -0.0005150900000000 ] - [ 0.0001636200000000, -0.0001501100000000, -0.0011227500000000 ] - [ -0.0000394200000000, -0.0010261800000000, 0.0032949000000000 ] - [ -0.0001860000000000, 0.0023812900000000, -0.0006945500000000 ] - [ -0.0028284100000000, -0.0017047800000000, -0.0019539800000000 ] - [ -0.0001484300000000, -0.0001397900000000, -0.0014294300000000 ] - [ 0.0016315900000000, -0.0010252200000000, 0.0008369000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008879300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005051400000000 ] - [ 0.0019752400000000, -0.0055572600000000, 0.0070732300000000 ] - [ -0.0009629000000000, 0.0007376600000000, -0.0007214500000000 ] - [ 0.0002257800000000, 0.0002163600000000, -0.0009742900000000 ] - [ 0.0009629000000000, -0.0007376600000000, -0.0007214500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003931300000000 ] - [ 0.0001860000000000, -0.0023812900000000, -0.0006945500000000 ] - [ 0.0001658500000000, 0.0005995800000000, -0.0021406000000000 ] - [ 0.0002651400000000, 0.0000031100000000, -0.0010592000000000 ] - [ 0.0000394200000000, 0.0010261800000000, 0.0032949000000000 ] - [ -0.0000172800000000, 0.0006146000000000, -0.0019483100000000 ] - [ -0.0001170200000000, -0.0001744900000000, -0.0014245800000000 ] - [ -0.0008647800000000, -0.0000368700000000, -0.0019314300000000 ] - [ -0.0016315900000000, 0.0010252200000000, 0.0008369000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0698195900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037902400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036200300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0122963600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039115500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0091159700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036162100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035074300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019846200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047278600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008384400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014433000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022498700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022643100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017377300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062962000000000 ] - [ -0.0003747100000000, -0.0004532600000000, -0.0051302800000000 ] - [ 0.0110254600000000, -0.0044255900000000, 0.0059388800000000 ] - [ 0.0002108800000000, 0.0001969400000000, -0.0053447700000000 ] - [ -0.0002108800000000, -0.0001969400000000, -0.0053447700000000 ] - [ -0.0110254600000000, 0.0044255900000000, 0.0059388800000000 ] - [ 0.0039623700000000, 0.0112766100000000, 0.0077386800000000 ] - [ -0.0039623700000000, -0.0112766100000000, 0.0077386800000000 ] - [ 0.0003747100000000, 0.0004532600000000, -0.0051302800000000 ] - [ -0.0017829000000000, -0.0042339200000000, -0.0000060900000000 ] - [ -0.0002237000000000, -0.0000046300000000, -0.0055951800000000 ] - [ 0.0077718300000000, -0.0035209400000000, -0.0124211700000000 ] - [ -0.0077718300000000, 0.0035209400000000, -0.0124211700000000 ] - [ 0.0002237000000000, 0.0000046300000000, -0.0055951800000000 ] - [ 0.0002484200000000, -0.0002704400000000, -0.0048804300000000 ] - [ -0.0002484200000000, 0.0002704400000000, -0.0048804300000000 ] - [ 0.0017829000000000, 0.0042339200000000, -0.0000060900000000 ] - [ -0.0002800000000000, -0.0000457600000000, 0.0010391500000000 ] - [ 0.0004601900000000, 0.0009465800000000, 0.0026319500000000 ] - [ 0.0013963800000000, -0.0001997600000000, 0.0015853500000000 ] - [ -0.0011591300000000, 0.0017245800000000, -0.0088796900000000 ] - [ 0.0011591300000000, -0.0017245800000000, -0.0088796900000000 ] - [ 0.0001755600000000, 0.0002076100000000, 0.0012998600000000 ] - [ 0.0008451200000000, 0.0012277700000000, 0.0009692100000000 ] - [ 0.0029401400000000, 0.0009441000000000, -0.0104287800000000 ] - [ -0.0005877900000000, 0.0004564800000000, -0.0001751900000000 ] - [ 0.0004579700000000, 0.0005533800000000, -0.0028851300000000 ] - [ -0.0002455900000000, -0.0004674400000000, 0.0000199900000000 ] - [ 0.0040678300000000, 0.0013091200000000, -0.0053839900000000 ] - [ 0.0001361800000000, -0.0004145100000000, -0.0033625400000000 ] - [ -0.0007658800000000, -0.0002062500000000, 0.0024163700000000 ] - [ -0.0004579700000000, -0.0005533800000000, -0.0028851300000000 ] - [ -0.0007896400000000, -0.0001324000000000, 0.0017209200000000 ] - [ 0.0021425900000000, -0.0037397600000000, -0.0067496100000000 ] - [ -0.0001755600000000, -0.0002076100000000, 0.0012998600000000 ] - [ 0.0002879900000000, 0.0002434500000000, 0.0010014300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004672400000000 ] - [ 0.0007896400000000, 0.0001324000000000, 0.0017209200000000 ] - [ -0.0029401400000000, -0.0009441000000000, -0.0104287800000000 ] - [ -0.0002879900000000, -0.0002434500000000, 0.0010014300000000 ] - [ -0.0021425900000000, 0.0037397600000000, -0.0067496100000000 ] - [ 0.0004622200000000, -0.0002677600000000, 0.0020196000000000 ] - [ -0.0001512500000000, 0.0000772400000000, 0.0011266500000000 ] - [ 0.0002800000000000, 0.0000457600000000, 0.0010391500000000 ] - [ 0.0005877900000000, -0.0004564800000000, -0.0001751900000000 ] - [ 0.0000561000000000, -0.0000418300000000, 0.0009265900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011383600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010390600000000 ] - [ 0.0007658800000000, 0.0002062500000000, 0.0024163700000000 ] - [ 0.0001648100000000, 0.0000516400000000, 0.0014266600000000 ] - [ -0.0040678300000000, -0.0013091200000000, -0.0053839900000000 ] - [ -0.0001648100000000, -0.0000516400000000, 0.0014266600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009498300000000 ] - [ 0.0001512500000000, -0.0000772400000000, 0.0011266500000000 ] - [ -0.0013963800000000, 0.0001997600000000, 0.0015853500000000 ] - [ -0.0001361800000000, 0.0004145100000000, -0.0033625400000000 ] - [ -0.0004622200000000, 0.0002677600000000, 0.0020196000000000 ] - [ -0.0004601900000000, -0.0009465800000000, 0.0026319500000000 ] - [ 0.0002455900000000, 0.0004674400000000, 0.0000199900000000 ] - [ -0.0008451200000000, -0.0012277700000000, 0.0009692100000000 ] - [ -0.0000561000000000, 0.0000418300000000, 0.0009265900000000 ] - [ -0.0032631300000000, -0.0016159600000000, 0.0016092600000000 ] - [ 0.0003374700000000, 0.0004991700000000, 0.0016789700000000 ] - [ -0.0001865000000000, 0.0007159600000000, 0.0024151600000000 ] - [ 0.0000840500000000, -0.0008908300000000, 0.0019745500000000 ] - [ -0.0000840500000000, 0.0008908300000000, 0.0019745500000000 ] - [ 0.0007129300000000, 0.0011939400000000, 0.0015148500000000 ] - [ -0.0002363400000000, -0.0004013800000000, 0.0019590300000000 ] - [ -0.0006592600000000, 0.0001348200000000, 0.0021706800000000 ] - [ 0.0000453800000000, 0.0001050200000000, 0.0009627700000000 ] - [ 0.0001433300000000, -0.0001279300000000, 0.0013941400000000 ] - [ -0.0000176800000000, 0.0002386700000000, 0.0010875300000000 ] - [ -0.0001042900000000, -0.0001937300000000, 0.0011280100000000 ] - [ -0.0001480200000000, 0.0001031300000000, 0.0014009900000000 ] - [ 0.0020901500000000, -0.0062727100000000, -0.0072085400000000 ] - [ -0.0001433300000000, 0.0001279300000000, 0.0013941400000000 ] - [ -0.0009896800000000, -0.0006249000000000, 0.0025734100000000 ] - [ -0.0002467000000000, 0.0001812700000000, 0.0009724900000000 ] - [ -0.0007129300000000, -0.0011939400000000, 0.0015148500000000 ] - [ 0.0010649600000000, 0.0012970500000000, 0.0003610500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028717400000000 ] - [ 0.0009896800000000, 0.0006249000000000, 0.0025734100000000 ] - [ 0.0006592600000000, -0.0001348200000000, 0.0021706800000000 ] - [ -0.0010649600000000, -0.0012970500000000, 0.0003610500000000 ] - [ 0.0002467000000000, -0.0001812700000000, 0.0009724900000000 ] - [ 0.0004012100000000, 0.0016617200000000, -0.0032923900000000 ] - [ -0.0002261700000000, -0.0020578800000000, 0.0008393000000000 ] - [ 0.0032631300000000, 0.0016159600000000, 0.0016092600000000 ] - [ -0.0000453800000000, -0.0001050200000000, 0.0009627700000000 ] - [ -0.0013926500000000, 0.0008350600000000, -0.0013172300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005065500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008890200000000 ] - [ -0.0020901500000000, 0.0062727100000000, -0.0072085400000000 ] - [ 0.0010674000000000, -0.0003268500000000, 0.0010614300000000 ] - [ 0.0001042900000000, 0.0001937300000000, 0.0011280100000000 ] - [ -0.0010674000000000, 0.0003268500000000, 0.0010614300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000143000000000 ] - [ 0.0002261700000000, 0.0020578800000000, 0.0008393000000000 ] - [ 0.0001865000000000, -0.0007159600000000, 0.0024151600000000 ] - [ 0.0001480200000000, -0.0001031300000000, 0.0014009900000000 ] - [ -0.0004012100000000, -0.0016617200000000, -0.0032923900000000 ] - [ -0.0003374700000000, -0.0004991700000000, 0.0016789700000000 ] - [ 0.0000176800000000, -0.0002386700000000, 0.0010875300000000 ] - [ 0.0002363400000000, 0.0004013800000000, 0.0019590300000000 ] - [ 0.0013926500000000, -0.0008350600000000, -0.0013172300000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005156300000000, -0.0001890000000000, -0.0000743800000000 ] - [ 0.0006540300000000, 0.0001658500000000, 0.0000758200000000 ] - [ 0.0022017000000000, 0.0005929700000000, -0.0000739200000000 ] - [ -0.0027603700000000, -0.0007448900000000, 0.0000776900000000 ] - [ 0.0003016800000000, -0.0001286100000000, -0.0000744600000000 ] - [ -0.0002154800000000, 0.0001178800000000, 0.0000761700000000 ] - [ -0.0000099400000000, -0.0000007100000000, -0.0000745200000000 ] - [ 0.0000128600000000, 0.0000003700000000, 0.0000755200000000 ] - [ -0.0205793200000000, 0.0110281100000000, -0.0005428900000000 ] - [ 0.0002205400000000, 0.0000022100000000, -0.0004071700000000 ] - [ 0.0045136600000000, -0.0001709200000000, 0.0004030300000000 ] - [ -0.0003303100000000, 0.0000001500000000, 0.0004072900000000 ] - [ 0.0000032000000000, -0.0000010700000000, -0.0004072700000000 ] - [ -0.0001453200000000, -0.0000026900000000, -0.0004072800000000 ] - [ -0.0000034900000000, 0.0000010700000000, 0.0004072100000000 ] - [ 0.0001018900000000, 0.0000001800000000, 0.0004070300000000 ] - [ -0.0043514900000000, -0.0039992600000000, 0.0037041300000000 ] - [ 0.0018922400000000, 0.0017841200000000, 0.0015236700000000 ] - [ 0.0032437600000000, 0.0037839100000000, -0.0068096500000000 ] - [ 0.0033615900000000, 0.0032120100000000, 0.0061593100000000 ] - [ 0.0024683200000000, 0.0019459400000000, -0.0022352800000000 ] - [ 0.0006981400000000, -0.0018141500000000, 0.0066479100000000 ] - [ 0.0005072300000000, -0.0012494700000000, -0.0059481800000000 ] - [ -0.0037372100000000, -0.0038560500000000, -0.0030206200000000 ] - [ -0.0002548500000000, -0.0000816700000000, 0.0004076200000000 ] - [ -0.0003434300000000, -0.0000625000000000, -0.0002604400000000 ] - [ -0.0000838500000000, 0.0002827200000000, -0.0003751000000000 ] - [ 0.0000641600000000, -0.0003007400000000, -0.0003166100000000 ] - [ 0.0002394200000000, 0.0000848700000000, -0.0004324700000000 ] - [ 0.0000868000000000, -0.0002823800000000, 0.0003948200000000 ] - [ -0.0000613000000000, 0.0003009900000000, 0.0002973400000000 ] - [ 0.0003276300000000, 0.0000667200000000, 0.0002854700000000 ] - [ -0.0001707900000000, 0.0003052500000000, 0.0011469100000000 ] - [ 0.0004472900000000, 0.0007005300000000, -0.0005769300000000 ] - [ -0.0005686200000000, -0.0003461900000000, 0.0005504700000000 ] - [ -0.0001767300000000, -0.0004013500000000, 0.0002647900000000 ] - [ 0.0001863800000000, 0.0002254600000000, -0.0002913500000000 ] - [ 0.0045585800000000, -0.0003024100000000, 0.0002817300000000 ] - [ 0.0039515800000000, -0.0043531300000000, -0.0023543400000000 ] - [ 0.0005019600000000, 0.0002622000000000, -0.0007459300000000 ] - [ -0.0015803100000000, -0.0007047200000000, -0.0030738700000000 ] - [ -0.0007242700000000, 0.0001514800000000, 0.0003935300000000 ] - [ -0.0015641200000000, 0.0006092400000000, -0.0005189000000000 ] - [ 0.0004439900000000, -0.0003891000000000, 0.0002434000000000 ] - [ -0.0002589500000000, -0.0002839800000000, 0.0009195200000000 ] - [ -0.0005786200000000, -0.0002860800000000, 0.0009050200000000 ] - [ -0.0009726900000000, 0.0003476900000000, 0.0000821100000000 ] - [ -0.0020166700000000, -0.0008400500000000, -0.0010748800000000 ] - [ -0.0001745000000000, 0.0009603600000000, -0.0004744900000000 ] - [ 0.0041644200000000, -0.0004759800000000, 0.0003981100000000 ] - [ -0.0005209900000000, 0.0005746200000000, -0.0003747600000000 ] - [ -0.0023885100000000, 0.0009441900000000, -0.0001940900000000 ] - [ -0.0013875100000000, -0.0011927500000000, 0.0010237700000000 ] - [ 0.0003841400000000, -0.0000923500000000, 0.0004703000000000 ] - [ -0.0008589400000000, 0.0001626600000000, 0.0002201900000000 ] - [ 0.0002398800000000, 0.0006251000000000, 0.0003182400000000 ] - [ 0.0001190900000000, 0.0004563100000000, -0.0004016600000000 ] - [ -0.0004384100000000, -0.0006679600000000, -0.0001324600000000 ] - [ 0.0002451500000000, 0.0002075700000000, -0.0014934200000000 ] - [ -0.0017755200000000, -0.0009514700000000, 0.0026275500000000 ] - [ 0.0011070000000000, -0.0003934200000000, 0.0002035900000000 ] - [ -0.0007211800000000, -0.0005450700000000, -0.0001908300000000 ] - [ 0.0022815500000000, -0.0010874900000000, 0.0001868900000000 ] - [ -0.0004616800000000, 0.0000671100000000, -0.0006346900000000 ] - [ 0.0035916700000000, 0.0005304800000000, -0.0000050400000000 ] - [ 0.0007685400000000, 0.0000235100000000, -0.0000922000000000 ] - [ 0.0034928300000000, 0.0001107400000000, 0.0003721000000000 ] - [ 0.0010951600000000, 0.0006572600000000, 0.0001923700000000 ] - [ -0.0000302700000000, -0.0009982000000000, 0.0002820400000000 ] - [ -0.0002189200000000, -0.0004600500000000, -0.0002740500000000 ] - [ 0.0001527100000000, -0.0003877600000000, -0.0005710900000000 ] - [ -0.0002460200000000, -0.0001698300000000, 0.0004284900000000 ] - [ 0.0000864900000000, 0.0008161000000000, 0.0003056500000000 ] - [ -0.0016591300000000, 0.0001986100000000, 0.0001834000000000 ] - [ 0.0033010600000000, -0.0038842700000000, 0.0022611700000000 ] - [ 0.0008651300000000, -0.0001986600000000, -0.0006739700000000 ] - [ -0.0002102800000000, 0.0000563300000000, -0.0001487200000000 ] - [ 0.0001773000000000, -0.0000626000000000, -0.0001426000000000 ] - [ -0.0001776800000000, 0.0000642100000000, 0.0001461800000000 ] - [ -0.0001573400000000, -0.0003375600000000, 0.0000920500000000 ] - [ 0.0002072800000000, 0.0002889100000000, -0.0001197400000000 ] - [ 0.0000985200000000, 0.0001265600000000, 0.0002307700000000 ] - [ 0.0003077400000000, -0.0001835100000000, 0.0000190900000000 ] - [ 0.0000181300000000, 0.0001810300000000, -0.0001529200000000 ] - [ 0.0000967100000000, 0.0001170600000000, -0.0002463600000000 ] - [ 0.0001553600000000, -0.0001041200000000, 0.0002556300000000 ] - [ 0.0000646200000000, 0.0002032400000000, -0.0001739700000000 ] - [ -0.0001850600000000, -0.0002008300000000, 0.0000811500000000 ] - [ -0.0002030200000000, 0.0000431000000000, 0.0002043800000000 ] - [ -0.0000286800000000, -0.0001777700000000, 0.0001414200000000 ] - [ -0.0000893300000000, 0.0000915400000000, 0.0002184200000000 ] - [ -0.0003095600000000, 0.0001831100000000, -0.0000158800000000 ] - [ -0.0002117700000000, 0.0001650100000000, -0.0000808100000000 ] - [ -0.0000969500000000, -0.0001179800000000, 0.0002436400000000 ] - [ 0.0001795800000000, 0.0002019100000000, -0.0000796300000000 ] - [ 0.0000130600000000, -0.0000048500000000, -0.0001915600000000 ] - [ 0.0003167300000000, -0.0001813600000000, -0.0000117200000000 ] - [ -0.0001003900000000, -0.0001724100000000, -0.0001229400000000 ] - [ -0.0001522700000000, -0.0002100100000000, -0.0000725200000000 ] - [ 0.0001998800000000, -0.0001681400000000, -0.0000708400000000 ] - [ 0.0001628600000000, 0.0003284600000000, -0.0000616600000000 ] - [ -0.0002020900000000, 0.0001653100000000, 0.0000726600000000 ] - [ 0.0002044100000000, -0.0000436400000000, -0.0001957200000000 ] - [ -0.0000986800000000, -0.0001273000000000, -0.0002276300000000 ] - [ 0.0000997800000000, -0.0000930300000000, -0.0002246500000000 ] - [ 0.0000273300000000, 0.0000238400000000, -0.0001913300000000 ] - [ -0.0000203100000000, 0.0000088000000000, 0.0001915300000000 ] - [ 0.0000885700000000, 0.0001754600000000, 0.0001309500000000 ] - [ 0.0000396900000000, 0.0002102600000000, 0.0001708300000000 ] - [ 0.0001466400000000, 0.0002105800000000, 0.0000708700000000 ] - [ -0.0000601900000000, -0.0002046000000000, 0.0001734400000000 ] - [ -0.0000198000000000, -0.0000177200000000, 0.0001913000000000 ] - [ 0.0002099400000000, -0.0001656000000000, 0.0000788200000000 ] - [ 0.0001756700000000, -0.0000539400000000, 0.0001286900000000 ] - [ 0.0002118400000000, -0.0000570500000000, 0.0001390300000000 ] - [ -0.0002015600000000, -0.0002979200000000, 0.0000890200000000 ] - [ -0.0001761500000000, 0.0000552800000000, -0.0001307900000000 ] - [ -0.0000352200000000, -0.0002116700000000, -0.0001694100000000 ] - [ -0.0003186600000000, 0.0001810200000000, 0.0000091100000000 ] - [ -0.0001448000000000, 0.0001024300000000, -0.0002497400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001232200000000, 0.0006917600000000, -0.0000765700000000 ] - [ -0.0001812200000000, 0.0006568100000000, 0.0000759400000000 ] - [ -0.0003867800000000, 0.0021292800000000, -0.0000735000000000 ] - [ 0.0005808600000000, 0.0087901100000000, 0.0000552000000000 ] - [ 0.0000230700000000, -0.0002133200000000, -0.0000753200000000 ] - [ 0.0001273500000000, -0.0002242900000000, 0.0000760600000000 ] - [ 0.0000023000000000, -0.0000093400000000, -0.0000743900000000 ] - [ -0.0000012600000000, -0.0000134700000000, 0.0000755200000000 ] - [ 0.0110269100000000, -0.0326586200000000, -0.0002771200000000 ] - [ -0.0000891800000000, -0.0001455600000000, -0.0004065600000000 ] - [ -0.0001705700000000, -0.0012271100000000, 0.0004074500000000 ] - [ -0.0000002500000000, -0.0003297500000000, 0.0004071000000000 ] - [ -0.0000015900000000, 0.0000043300000000, -0.0004070700000000 ] - [ 0.0000894900000000, 0.0002201400000000, -0.0004066000000000 ] - [ 0.0000016400000000, 0.0000053500000000, 0.0004070700000000 ] - [ -0.0000001000000000, 0.0001023100000000, 0.0004069000000000 ] - [ -0.0039139500000000, 0.0034589100000000, -0.0059217800000000 ] - [ 0.0000670000000000, 0.0004484100000000, 0.0010502900000000 ] - [ 0.0036315300000000, -0.0037988500000000, -0.0037796900000000 ] - [ 0.0037743700000000, -0.0044132700000000, 0.0030789700000000 ] - [ 0.0006574200000000, 0.0005804000000000, -0.0017525700000000 ] - [ -0.0023169900000000, -0.0031898700000000, -0.0058104100000000 ] - [ -0.0024741300000000, -0.0025902500000000, 0.0065203800000000 ] - [ -0.0033431000000000, 0.0035790800000000, 0.0066549500000000 ] - [ -0.0002995200000000, -0.0000679600000000, 0.0002779100000000 ] - [ -0.0002717600000000, -0.0000684000000000, -0.0002682700000000 ] - [ -0.0000737900000000, 0.0003195100000000, -0.0003776500000000 ] - [ 0.0000733400000000, -0.0002643200000000, -0.0003147500000000 ] - [ 0.0003113800000000, 0.0000788600000000, -0.0004248400000000 ] - [ 0.0000576900000000, -0.0002507300000000, 0.0002657800000000 ] - [ -0.0000898500000000, 0.0003326700000000, 0.0004269900000000 ] - [ 0.0002837000000000, 0.0000800100000000, 0.0004158500000000 ] - [ 0.0000805000000000, 0.0009546200000000, -0.0005944100000000 ] - [ 0.0009955300000000, -0.0017550700000000, 0.0004022200000000 ] - [ -0.0005559700000000, -0.0005830800000000, 0.0004979300000000 ] - [ -0.0001632700000000, -0.0005304900000000, 0.0002271800000000 ] - [ 0.0002021200000000, 0.0000957600000000, -0.0002544200000000 ] - [ -0.0002303200000000, 0.0035583500000000, 0.0003106500000000 ] - [ -0.0023645000000000, 0.0083009400000000, 0.0028057300000000 ] - [ -0.0003739700000000, 0.0000931400000000, 0.0005040200000000 ] - [ -0.0000288400000000, 0.0017478800000000, -0.0010562500000000 ] - [ 0.0006558000000000, -0.0002222100000000, -0.0000604300000000 ] - [ 0.0008254900000000, 0.0002152500000000, 0.0001931200000000 ] - [ -0.0006339100000000, -0.0006151700000000, 0.0005668900000000 ] - [ 0.0000472200000000, 0.0009331700000000, 0.0002123300000000 ] - [ -0.0002186400000000, -0.0002348500000000, 0.0005625800000000 ] - [ 0.0004103400000000, -0.0000254700000000, 0.0005349600000000 ] - [ -0.0010162200000000, 0.0004246900000000, -0.0006629700000000 ] - [ -0.0001399700000000, -0.0009090800000000, 0.0004973600000000 ] - [ -0.0004279100000000, 0.0033129000000000, 0.0001818000000000 ] - [ 0.0009516500000000, -0.0000476500000000, 0.0000910900000000 ] - [ -0.0007202700000000, 0.0010911800000000, -0.0001905600000000 ] - [ -0.0003878800000000, 0.0000525000000000, 0.0006362300000000 ] - [ -0.0004923600000000, -0.0002621700000000, -0.0007790200000000 ] - [ 0.0006216800000000, -0.0004555700000000, -0.0002451200000000 ] - [ 0.0002697700000000, -0.0012496300000000, -0.0006492300000000 ] - [ 0.0002941500000000, -0.0002178400000000, 0.0007515600000000 ] - [ -0.0005955800000000, -0.0004994800000000, -0.0002686600000000 ] - [ 0.0004952800000000, 0.0008523700000000, 0.0002543200000000 ] - [ -0.0002188700000000, 0.0015108800000000, 0.0005741000000000 ] - [ -0.0000942600000000, 0.0000060100000000, 0.0010745400000000 ] - [ -0.0002328900000000, -0.0006925000000000, -0.0001902300000000 ] - [ -0.0016449000000000, 0.0020150600000000, 0.0001881500000000 ] - [ -0.0001002900000000, 0.0001194800000000, -0.0002893500000000 ] - [ 0.0005289100000000, 0.0043071200000000, -0.0004098600000000 ] - [ -0.0002981400000000, -0.0002065500000000, -0.0004086900000000 ] - [ 0.0003605300000000, 0.0036873700000000, 0.0009449500000000 ] - [ -0.0008755800000000, -0.0024268900000000, 0.0001890500000000 ] - [ -0.0001838200000000, -0.0008366900000000, 0.0004180900000000 ] - [ -0.0001940500000000, -0.0007037300000000, -0.0002148100000000 ] - [ 0.0004614200000000, 0.0008296700000000, 0.0001302300000000 ] - [ -0.0000704500000000, -0.0008451900000000, -0.0007273000000000 ] - [ 0.0006527100000000, -0.0016408000000000, -0.0006930600000000 ] - [ 0.0007269200000000, -0.0002030000000000, -0.0005365200000000 ] - [ -0.0032151100000000, 0.0089394000000000, -0.0031200700000000 ] - [ -0.0003404200000000, 0.0002027000000000, -0.0015517500000000 ] - [ -0.0002099800000000, 0.0000244500000000, -0.0001835400000000 ] - [ 0.0001757000000000, -0.0000526600000000, -0.0001295700000000 ] - [ -0.0001778300000000, 0.0000656000000000, 0.0001455600000000 ] - [ -0.0001904700000000, -0.0002859700000000, 0.0000524000000000 ] - [ 0.0001744100000000, 0.0003409600000000, -0.0000790800000000 ] - [ 0.0000939800000000, 0.0001105400000000, 0.0002400800000000 ] - [ 0.0003173200000000, -0.0001821600000000, 0.0000060800000000 ] - [ 0.0000734700000000, 0.0001596100000000, -0.0000793100000000 ] - [ 0.0000928600000000, 0.0001054500000000, -0.0002374600000000 ] - [ 0.0001184000000000, -0.0001048200000000, 0.0001853700000000 ] - [ 0.0000495300000000, 0.0002085200000000, -0.0001589400000000 ] - [ -0.0001738000000000, -0.0002018100000000, 0.0000813900000000 ] - [ -0.0002166900000000, 0.0000088000000000, 0.0001697800000000 ] - [ -0.0000684300000000, -0.0001922200000000, 0.0001697700000000 ] - [ -0.0001260400000000, 0.0000906900000000, 0.0002888600000000 ] - [ -0.0003119900000000, 0.0001829500000000, -0.0000147600000000 ] - [ -0.0002031300000000, 0.0001827400000000, -0.0000705000000000 ] - [ -0.0001014800000000, -0.0001339100000000, 0.0002343400000000 ] - [ 0.0001553400000000, 0.0002110900000000, -0.0000720700000000 ] - [ 0.0000068100000000, -0.0000119500000000, -0.0001913600000000 ] - [ 0.0003147400000000, -0.0001819700000000, -0.0000120100000000 ] - [ -0.0000451600000000, -0.0001937100000000, -0.0001960300000000 ] - [ -0.0001760900000000, -0.0002007800000000, -0.0000799900000000 ] - [ 0.0002084900000000, -0.0001498200000000, -0.0000810700000000 ] - [ 0.0001923700000000, 0.0003196800000000, 0.0000825800000000 ] - [ -0.0002062300000000, 0.0001747200000000, 0.0000746800000000 ] - [ 0.0002052100000000, -0.0000755900000000, -0.0001607300000000 ] - [ -0.0001026400000000, -0.0001388200000000, -0.0002369300000000 ] - [ 0.0001293900000000, -0.0001028300000000, -0.0002183100000000 ] - [ 0.0000147000000000, 0.0000286600000000, -0.0001912200000000 ] - [ 0.0000223900000000, -0.0000239700000000, 0.0001913900000000 ] - [ 0.0000495800000000, 0.0001608000000000, 0.0001034200000000 ] - [ 0.0000539100000000, 0.0002064000000000, 0.0001663100000000 ] - [ 0.0001569500000000, 0.0002097400000000, 0.0000707200000000 ] - [ -0.0000461500000000, -0.0002087400000000, 0.0001776500000000 ] - [ 0.0000170200000000, 0.0000234600000000, 0.0001911400000000 ] - [ 0.0002055000000000, -0.0001559400000000, 0.0000768700000000 ] - [ 0.0001756100000000, -0.0000527900000000, 0.0001288100000000 ] - [ 0.0001984800000000, -0.0000915000000000, 0.0001737600000000 ] - [ -0.0001726900000000, -0.0003071900000000, -0.0000560100000000 ] - [ -0.0001777000000000, 0.0000656500000000, -0.0001441500000000 ] - [ -0.0000504700000000, -0.0002067700000000, -0.0001846800000000 ] - [ -0.0003092400000000, 0.0001828000000000, 0.0000214200000000 ] - [ -0.0001148100000000, 0.0000924400000000, -0.0002562500000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0015067500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013145300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052042000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057973700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017725500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022154300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017822800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019192600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0398151600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004588100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030689900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015073200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004715800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004585300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012880300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011479300000000 ] - [ 0.0033814200000000, -0.0065413800000000, 0.0026237500000000 ] - [ 0.0007542800000000, 0.0025224200000000, -0.0011657800000000 ] - [ -0.0061222500000000, -0.0035042600000000, 0.0023904000000000 ] - [ 0.0061222500000000, 0.0035042600000000, 0.0023904000000000 ] - [ -0.0007542800000000, -0.0025224200000000, -0.0011657800000000 ] - [ 0.0057573800000000, -0.0038254000000000, 0.0068473100000000 ] - [ -0.0057573800000000, 0.0038254000000000, 0.0068473100000000 ] - [ -0.0033814200000000, 0.0065413800000000, 0.0026237500000000 ] - [ -0.0002436600000000, -0.0000553500000000, 0.0028365300000000 ] - [ -0.0002964900000000, -0.0000969500000000, 0.0021859800000000 ] - [ -0.0001557200000000, 0.0002784500000000, 0.0021128400000000 ] - [ 0.0001557200000000, -0.0002784500000000, 0.0021128400000000 ] - [ 0.0002964900000000, 0.0000969500000000, 0.0021859800000000 ] - [ 0.0000510400000000, -0.0002888400000000, 0.0027945600000000 ] - [ -0.0000510400000000, 0.0002888400000000, 0.0027945600000000 ] - [ 0.0002436600000000, 0.0000553500000000, 0.0028365300000000 ] - [ 0.0001045900000000, -0.0000713300000000, -0.0011217800000000 ] - [ -0.0002258500000000, 0.0014568700000000, 0.0033961600000000 ] - [ 0.0001517100000000, 0.0010800700000000, 0.0027199300000000 ] - [ -0.0001525100000000, -0.0001350200000000, -0.0006266600000000 ] - [ 0.0001525100000000, 0.0001350200000000, -0.0006266600000000 ] - [ 0.0021383100000000, -0.0005836800000000, 0.0032208100000000 ] - [ -0.0028903900000000, 0.0057231300000000, 0.0063107500000000 ] - [ 0.0003876900000000, 0.0005828300000000, -0.0016088600000000 ] - [ -0.0019010100000000, -0.0009090400000000, -0.0009119600000000 ] - [ 0.0007412600000000, -0.0004081700000000, -0.0000884100000000 ] - [ -0.0008118100000000, 0.0008249800000000, 0.0007695900000000 ] - [ 0.0004233500000000, 0.0005576000000000, -0.0000033100000000 ] - [ 0.0001924400000000, 0.0006515200000000, -0.0004604300000000 ] - [ 0.0003614800000000, -0.0000107100000000, -0.0009933900000000 ] - [ -0.0007412600000000, 0.0004081700000000, -0.0000884100000000 ] - [ -0.0016301000000000, -0.0005779900000000, 0.0027312900000000 ] - [ -0.0001558300000000, 0.0014536100000000, -0.0002720700000000 ] - [ -0.0021383100000000, 0.0005836800000000, 0.0032208100000000 ] - [ -0.0008018500000000, 0.0009035600000000, 0.0003015600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001671700000000 ] - [ 0.0016301000000000, 0.0005779900000000, 0.0027312900000000 ] - [ -0.0003876900000000, -0.0005828300000000, -0.0016088600000000 ] - [ 0.0008018500000000, -0.0009035600000000, 0.0003015600000000 ] - [ 0.0001558300000000, -0.0014536100000000, -0.0002720700000000 ] - [ -0.0000679800000000, 0.0006635100000000, -0.0009493400000000 ] - [ -0.0008504700000000, -0.0008671800000000, 0.0003868700000000 ] - [ -0.0001045900000000, 0.0000713300000000, -0.0011217800000000 ] - [ 0.0019010100000000, 0.0009090400000000, -0.0009119600000000 ] - [ 0.0002255800000000, 0.0002342900000000, -0.0010962100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000872300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021440100000000 ] - [ -0.0003614800000000, 0.0000107100000000, -0.0009933900000000 ] - [ 0.0007504000000000, 0.0016757200000000, 0.0029960700000000 ] - [ -0.0004233500000000, -0.0005576000000000, -0.0000033100000000 ] - [ -0.0007504000000000, -0.0016757200000000, 0.0029960700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003217200000000 ] - [ 0.0008504700000000, 0.0008671800000000, 0.0003868700000000 ] - [ -0.0001517100000000, -0.0010800700000000, 0.0027199300000000 ] - [ -0.0001924400000000, -0.0006515200000000, -0.0004604300000000 ] - [ 0.0000679800000000, -0.0006635100000000, -0.0009493400000000 ] - [ 0.0002258500000000, -0.0014568700000000, 0.0033961600000000 ] - [ 0.0008118100000000, -0.0008249800000000, 0.0007695900000000 ] - [ 0.0028903900000000, -0.0057231300000000, 0.0063107500000000 ] - [ -0.0002255800000000, -0.0002342900000000, -0.0010962100000000 ] - [ -0.0001720500000000, 0.0000638500000000, -0.0007262200000000 ] - [ 0.0001938800000000, -0.0004011600000000, -0.0012363700000000 ] - [ -0.0001558300000000, -0.0002853500000000, -0.0009675300000000 ] - [ -0.0002919100000000, -0.0000165900000000, -0.0010084900000000 ] - [ 0.0002919100000000, 0.0000165900000000, -0.0010084900000000 ] - [ 0.0000815400000000, 0.0001174700000000, -0.0003089500000000 ] - [ 0.0005861200000000, -0.0000587300000000, -0.0009296700000000 ] - [ 0.0003669200000000, 0.0002321500000000, -0.0011683000000000 ] - [ 0.0001092400000000, 0.0001225800000000, -0.0007842600000000 ] - [ 0.0001255200000000, -0.0000944500000000, -0.0003212400000000 ] - [ 0.0000680300000000, 0.0001845600000000, -0.0007561600000000 ] - [ -0.0001720800000000, -0.0002152000000000, -0.0004345000000000 ] - [ -0.0002210200000000, 0.0000369200000000, -0.0003982200000000 ] - [ 0.0003051400000000, -0.0001133300000000, -0.0009438600000000 ] - [ -0.0001255200000000, 0.0000944500000000, -0.0003212400000000 ] - [ -0.0000408800000000, 0.0003059400000000, -0.0009583100000000 ] - [ -0.0001962000000000, 0.0001601600000000, -0.0005828300000000 ] - [ -0.0000815400000000, -0.0001174700000000, -0.0003089500000000 ] - [ 0.0001317800000000, 0.0002054100000000, -0.0005990800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005222900000000 ] - [ 0.0000408800000000, -0.0003059400000000, -0.0009583100000000 ] - [ -0.0003669200000000, -0.0002321500000000, -0.0011683000000000 ] - [ -0.0001317800000000, -0.0002054100000000, -0.0005990800000000 ] - [ 0.0001962000000000, -0.0001601600000000, -0.0005828300000000 ] - [ 0.0000220700000000, 0.0006042000000000, -0.0009542300000000 ] - [ -0.0002304000000000, 0.0001609100000000, -0.0004443700000000 ] - [ 0.0001720500000000, -0.0000638500000000, -0.0007262200000000 ] - [ -0.0001092400000000, -0.0001225800000000, -0.0007842600000000 ] - [ 0.0001284700000000, -0.0001000400000000, -0.0007565100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005343100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001337100000000 ] - [ -0.0003051400000000, 0.0001133300000000, -0.0009438600000000 ] - [ 0.0000259100000000, 0.0002310700000000, -0.0004068400000000 ] - [ 0.0001720800000000, 0.0002152000000000, -0.0004345000000000 ] - [ -0.0000259100000000, -0.0002310700000000, -0.0004068400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001452300000000 ] - [ 0.0002304000000000, -0.0001609100000000, -0.0004443700000000 ] - [ 0.0001558300000000, 0.0002853500000000, -0.0009675300000000 ] - [ 0.0002210200000000, -0.0000369200000000, -0.0003982200000000 ] - [ -0.0000220700000000, -0.0006042000000000, -0.0009542300000000 ] - [ -0.0001938800000000, 0.0004011600000000, -0.0012363700000000 ] - [ -0.0000680300000000, -0.0001845600000000, -0.0007561600000000 ] - [ -0.0005861200000000, 0.0000587300000000, -0.0009296700000000 ] - [ -0.0001284700000000, 0.0001000400000000, -0.0007565100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0016566400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011680900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050549400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059647500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019236700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020692100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019323900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017704600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0388373500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012728100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038895000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006909800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012864400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012726400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004750200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003338300000000 ] - [ -0.0039501300000000, 0.0063619200000000, -0.0019322000000000 ] - [ -0.0013471000000000, -0.0026798500000000, 0.0004804400000000 ] - [ 0.0059427600000000, 0.0040728100000000, -0.0030837700000000 ] - [ -0.0059427600000000, -0.0040728100000000, -0.0030837700000000 ] - [ 0.0013471000000000, 0.0026798500000000, 0.0004804400000000 ] - [ -0.0056547000000000, 0.0032945400000000, -0.0061562100000000 ] - [ 0.0056547000000000, -0.0032945400000000, -0.0061562100000000 ] - [ 0.0039501300000000, -0.0063619200000000, -0.0019322000000000 ] - [ -0.0003415200000000, -0.0000919900000000, -0.0021462100000000 ] - [ -0.0002879000000000, -0.0000496500000000, -0.0028803900000000 ] - [ 0.0000089300000000, 0.0003072200000000, -0.0028065300000000 ] - [ -0.0000089300000000, -0.0003072200000000, -0.0028065300000000 ] - [ 0.0002879000000000, 0.0000496500000000, -0.0028803900000000 ] - [ 0.0000969000000000, -0.0002961400000000, -0.0021052300000000 ] - [ -0.0000969000000000, 0.0002961400000000, -0.0021052300000000 ] - [ 0.0003415200000000, 0.0000919900000000, -0.0021462100000000 ] - [ -0.0005154500000000, 0.0001701500000000, 0.0007801900000000 ] - [ 0.0005794600000000, -0.0015749700000000, -0.0036624900000000 ] - [ -0.0005030400000000, -0.0009646600000000, -0.0024538800000000 ] - [ -0.0002128700000000, -0.0004916400000000, 0.0005989100000000 ] - [ 0.0002128700000000, 0.0004916400000000, 0.0005989100000000 ] - [ -0.0017740200000000, 0.0007692700000000, -0.0025976000000000 ] - [ 0.0037190200000000, -0.0063855300000000, -0.0065068700000000 ] - [ -0.0002671100000000, -0.0002324500000000, 0.0013374300000000 ] - [ 0.0021084900000000, 0.0011561400000000, 0.0004359100000000 ] - [ -0.0004978500000000, 0.0002137200000000, 0.0005614600000000 ] - [ 0.0009104800000000, -0.0004119300000000, -0.0011178600000000 ] - [ -0.0007571000000000, -0.0009741400000000, 0.0001541700000000 ] - [ -0.0006102200000000, -0.0005513700000000, 0.0008038000000000 ] - [ -0.0004790700000000, -0.0003425000000000, 0.0012673000000000 ] - [ 0.0004978500000000, -0.0002137200000000, 0.0005614600000000 ] - [ 0.0010034400000000, 0.0009438300000000, -0.0027496900000000 ] - [ -0.0002566900000000, -0.0011222200000000, 0.0001134900000000 ] - [ 0.0017740200000000, -0.0007692700000000, -0.0025976000000000 ] - [ 0.0011320100000000, -0.0004927200000000, -0.0004518200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002136800000000 ] - [ -0.0010034400000000, -0.0009438300000000, -0.0027496900000000 ] - [ 0.0002671100000000, 0.0002324500000000, 0.0013374300000000 ] - [ -0.0011320100000000, 0.0004927200000000, -0.0004518200000000 ] - [ 0.0002566900000000, 0.0011222200000000, 0.0001134900000000 ] - [ 0.0004323200000000, -0.0000363500000000, 0.0009763400000000 ] - [ 0.0004396400000000, 0.0011981100000000, -0.0002335900000000 ] - [ 0.0005154500000000, -0.0001701500000000, 0.0007801900000000 ] - [ -0.0021084900000000, -0.0011561400000000, 0.0004359100000000 ] - [ 0.0000204700000000, -0.0004249000000000, 0.0006241300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004710400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025486400000000 ] - [ 0.0004790700000000, 0.0003425000000000, 0.0012673000000000 ] - [ -0.0006007900000000, -0.0011143200000000, -0.0025241700000000 ] - [ 0.0007571000000000, 0.0009741400000000, 0.0001541700000000 ] - [ 0.0006007900000000, 0.0011143200000000, -0.0025241700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000625100000000 ] - [ -0.0004396400000000, -0.0011981100000000, -0.0002335900000000 ] - [ 0.0005030400000000, 0.0009646600000000, -0.0024538800000000 ] - [ 0.0006102200000000, 0.0005513700000000, 0.0008038000000000 ] - [ -0.0004323200000000, 0.0000363500000000, 0.0009763400000000 ] - [ -0.0005794600000000, 0.0015749700000000, -0.0036624900000000 ] - [ -0.0009104800000000, 0.0004119300000000, -0.0011178600000000 ] - [ -0.0037190200000000, 0.0063855300000000, -0.0065068700000000 ] - [ -0.0000204700000000, 0.0004249000000000, 0.0006241300000000 ] - [ -0.0002429300000000, 0.0000362500000000, 0.0003832200000000 ] - [ 0.0001595400000000, 0.0002834900000000, 0.0009639500000000 ] - [ -0.0001975300000000, 0.0004037400000000, 0.0012426900000000 ] - [ -0.0000726000000000, -0.0006104900000000, 0.0009822900000000 ] - [ 0.0000726000000000, 0.0006104900000000, 0.0009822900000000 ] - [ 0.0001137500000000, 0.0001268500000000, 0.0007825300000000 ] - [ 0.0000404300000000, -0.0003062200000000, 0.0009576600000000 ] - [ -0.0002490400000000, 0.0001213900000000, 0.0008945500000000 ] - [ 0.0000859000000000, 0.0001214300000000, 0.0003117300000000 ] - [ 0.0001190900000000, -0.0001010100000000, 0.0007947400000000 ] - [ 0.0000318400000000, 0.0002305800000000, 0.0004138700000000 ] - [ -0.0001585100000000, -0.0001956800000000, 0.0005867800000000 ] - [ -0.0001937700000000, 0.0000634200000000, 0.0007413000000000 ] - [ -0.0004233000000000, -0.0002401800000000, 0.0012176600000000 ] - [ -0.0001190900000000, 0.0001010100000000, 0.0007947400000000 ] - [ -0.0005860800000000, 0.0000587600000000, 0.0009322400000000 ] - [ -0.0002148600000000, 0.0001722700000000, 0.0004318300000000 ] - [ -0.0001137500000000, -0.0001268500000000, 0.0007825300000000 ] - [ 0.0001995600000000, 0.0002057500000000, 0.0004477200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001399300000000 ] - [ 0.0005860800000000, -0.0000587600000000, 0.0009322400000000 ] - [ 0.0002490400000000, -0.0001213900000000, 0.0008945500000000 ] - [ -0.0001995600000000, -0.0002057500000000, 0.0004477200000000 ] - [ 0.0002148600000000, -0.0001722700000000, 0.0004318300000000 ] - [ 0.0003431700000000, 0.0000224000000000, 0.0009817600000000 ] - [ -0.0001805600000000, 0.0001698500000000, 0.0005962400000000 ] - [ 0.0002429300000000, -0.0000362500000000, 0.0003832200000000 ] - [ -0.0000859000000000, -0.0001214300000000, 0.0003117300000000 ] - [ 0.0001158900000000, -0.0000952000000000, 0.0002833500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001517200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005167100000000 ] - [ 0.0004233000000000, 0.0002401800000000, 0.0012176600000000 ] - [ 0.0000742000000000, 0.0001838700000000, 0.0007504700000000 ] - [ 0.0001585100000000, 0.0001956800000000, 0.0005867800000000 ] - [ -0.0000742000000000, -0.0001838700000000, 0.0007504700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005276100000000 ] - [ 0.0001805600000000, -0.0001698500000000, 0.0005962400000000 ] - [ 0.0001975300000000, -0.0004037400000000, 0.0012426900000000 ] - [ 0.0001937700000000, -0.0000634200000000, 0.0007413000000000 ] - [ -0.0003431700000000, -0.0000224000000000, 0.0009817600000000 ] - [ -0.0001595400000000, -0.0002834900000000, 0.0009639500000000 ] - [ -0.0000318400000000, -0.0002305800000000, 0.0004138700000000 ] - [ -0.0000404300000000, 0.0003062200000000, 0.0009576600000000 ] - [ -0.0001158900000000, 0.0000952000000000, 0.0002833500000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001182000000000, 0.0000113300000000, 0.0000101400000000 ] - [ 0.0150450300000000, -0.0091471800000000, 0.0114888900000000 ] - [ 0.0154549400000000, -0.0087877900000000, -0.0117388600000000 ] - [ -0.0042065100000000, 0.0011596200000000, 0.0038762900000000 ] - [ 0.0030251400000000, 0.0002049300000000, 0.0014235600000000 ] - [ -0.0000390100000000, 0.0000077100000000, 0.0001422200000000 ] - [ -0.0000562800000000, -0.0000270000000000, -0.0000936800000000 ] - [ 0.0001666900000000, -0.0000068000000000, 0.0001702700000000 ] - [ -0.0040251200000000, -0.0036232000000000, 0.0032530400000000 ] - [ 0.0000408200000000, -0.0000095700000000, -0.0004031400000000 ] - [ 0.0021722500000000, 0.0003676300000000, -0.0006527200000000 ] - [ -0.0040871600000000, -0.0034936300000000, -0.0033763100000000 ] - [ 0.0000358500000000, -0.0000076300000000, -0.0003576000000000 ] - [ -0.0028648900000000, 0.0015353200000000, -0.0039712900000000 ] - [ -0.0000512000000000, 0.0000197900000000, 0.0004114500000000 ] - [ 0.0000273900000000, 0.0000089300000000, 0.0003926200000000 ] - [ -0.2834865200000000, -0.0044982400000000, 0.0014839400000000 ] - [ 0.0009792400000000, 0.0004135400000000, -0.0001300700000000 ] - [ 0.0745658600000000, -0.0112235600000000, 0.0002215100000000 ] - [ -0.0055554300000000, 0.0113104600000000, -0.0003964500000000 ] - [ 0.0003200300000000, -0.0003194000000000, -0.0019560400000000 ] - [ 0.0008422500000000, -0.0006511900000000, 0.0017014300000000 ] - [ -0.0011579700000000, 0.0002286000000000, 0.0001348300000000 ] - [ 0.0133158400000000, 0.0183012000000000, 0.0005273100000000 ] - [ -0.0002620000000000, -0.0000802900000000, 0.0003913900000000 ] - [ -0.0013560200000000, -0.0005378700000000, -0.0001375400000000 ] - [ -0.0000951800000000, 0.0002804500000000, -0.0002998500000000 ] - [ 0.0000940900000000, -0.0002804300000000, -0.0003175600000000 ] - [ 0.0000021100000000, 0.0006562200000000, -0.0029387000000000 ] - [ -0.0010956300000000, -0.0002337400000000, 0.0023988100000000 ] - [ 0.0011481700000000, 0.0006559200000000, 0.0005275500000000 ] - [ 0.0002928300000000, 0.0000817200000000, 0.0003987900000000 ] - [ -0.0031702400000000, 0.0039660200000000, 0.0011481100000000 ] - [ 0.0225262800000000, -0.0050686500000000, -0.0114598700000000 ] - [ 0.0004857500000000, 0.0007310900000000, 0.0019001100000000 ] - [ -0.0001092300000000, -0.0003882600000000, 0.0001331600000000 ] - [ 0.0001313800000000, 0.0002773700000000, -0.0000544000000000 ] - [ 0.0159852600000000, 0.0052465100000000, -0.0030986700000000 ] - [ 0.0019390200000000, -0.0002800600000000, -0.0005854000000000 ] - [ 0.0001405200000000, 0.0002155300000000, -0.0002932300000000 ] - [ -0.0003718900000000, 0.0000635200000000, -0.0008468400000000 ] - [ 0.0000884600000000, -0.0000980000000000, 0.0003629400000000 ] - [ -0.0005372700000000, 0.0005009500000000, 0.0001058000000000 ] - [ 0.0003799800000000, -0.0002943500000000, 0.0000285800000000 ] - [ -0.0001172000000000, 0.0001917600000000, 0.0002849400000000 ] - [ -0.0100345100000000, -0.0028821300000000, 0.0039008500000000 ] - [ -0.0004337400000000, 0.0002090300000000, 0.0002760200000000 ] - [ -0.0012656500000000, 0.0004187400000000, 0.0016190600000000 ] - [ -0.0002318600000000, 0.0003632500000000, -0.0001528900000000 ] - [ -0.0028699200000000, 0.0040080800000000, -0.0008628700000000 ] - [ 0.1037377000000000, -0.0032765700000000, -0.0000464700000000 ] - [ -0.0113974200000000, 0.0004764500000000, -0.0002122700000000 ] - [ -0.0104855400000000, -0.0031173200000000, -0.0039178200000000 ] - [ -0.0000196800000000, -0.0001930000000000, -0.0001301000000000 ] - [ -0.0078274500000000, 0.0015458400000000, -0.0002224200000000 ] - [ 0.0004406800000000, -0.0001747100000000, -0.0001192500000000 ] - [ 0.0227090000000000, -0.0057452500000000, 0.0140542100000000 ] - [ 0.0016629600000000, 0.0115998300000000, -0.0001121300000000 ] - [ 0.0157937900000000, 0.0025413000000000, 0.0023742200000000 ] - [ 0.0000881000000000, 0.0000138300000000, 0.0001856900000000 ] - [ 0.0188667500000000, -0.0019626100000000, -0.0142257000000000 ] - [ -0.0002932100000000, -0.0002394300000000, -0.0000475600000000 ] - [ 0.0002902800000000, -0.0001287800000000, 0.0000398300000000 ] - [ -0.0010256700000000, 0.0005389100000000, -0.0018188700000000 ] - [ 0.0069289500000000, -0.0035726300000000, -0.0003203400000000 ] - [ -0.0000240300000000, 0.0001606300000000, -0.0001088700000000 ] - [ 0.0176430600000000, -0.0009040800000000, 0.0114028100000000 ] - [ 0.0186845600000000, 0.0137517700000000, 0.0006514800000000 ] - [ -0.0139474700000000, -0.0042309800000000, 0.0001868800000000 ] - [ -0.0013086900000000, -0.0007821100000000, 0.0002535500000000 ] - [ 0.0001467900000000, -0.0001337500000000, 0.0000096600000000 ] - [ -0.0040747600000000, -0.0015773200000000, 0.0037457600000000 ] - [ -0.0041040700000000, -0.0008162800000000, -0.0044709400000000 ] - [ -0.0003318600000000, -0.0003372900000000, 0.0006108000000000 ] - [ -0.0005734800000000, 0.0003432700000000, -0.0013334700000000 ] - [ 0.0069997400000000, -0.0034878200000000, 0.0001324000000000 ] - [ -0.0002041400000000, 0.0000487100000000, -0.0001764800000000 ] - [ 0.0001623500000000, -0.0000594500000000, -0.0001514600000000 ] - [ -0.0002621700000000, 0.0001863800000000, 0.0003694100000000 ] - [ -0.0008028900000000, -0.0005377600000000, 0.0027047400000000 ] - [ 0.0008270700000000, 0.0002363800000000, -0.0003479000000000 ] - [ 0.0000913800000000, 0.0001193100000000, 0.0002285400000000 ] - [ 0.0002613700000000, -0.0001544700000000, 0.0000092800000000 ] - [ 0.0003894000000000, 0.0000165300000000, -0.0024722200000000 ] - [ 0.0001951000000000, 0.0002596400000000, -0.0003931700000000 ] - [ 0.0002810900000000, -0.0001061100000000, 0.0007522000000000 ] - [ 0.0004979700000000, 0.0000655300000000, -0.0001172400000000 ] - [ -0.0008310900000000, -0.0001851400000000, 0.0001643800000000 ] - [ -0.0005934900000000, -0.0003932000000000, 0.0008334400000000 ] - [ -0.0000376100000000, -0.0001742700000000, 0.0001145500000000 ] - [ 0.0009159800000000, -0.0002446300000000, 0.0005209600000000 ] - [ -0.0003098200000000, 0.0001774000000000, -0.0000016900000000 ] - [ -0.0001166900000000, -0.0000427200000000, -0.0003360700000000 ] - [ -0.0000949800000000, -0.0001215900000000, 0.0002165700000000 ] - [ 0.0001613000000000, 0.0002092500000000, -0.0000844600000000 ] - [ 0.0000099200000000, -0.0000063300000000, -0.0001964100000000 ] - [ 0.0003177800000000, -0.0001786100000000, -0.0000370200000000 ] - [ -0.0014111000000000, 0.0006198300000000, -0.0016279200000000 ] - [ -0.0001506100000000, -0.0002104600000000, -0.0000847400000000 ] - [ -0.0000273500000000, -0.0000230100000000, -0.0001731400000000 ] - [ 0.0001693200000000, 0.0003226100000000, -0.0000138000000000 ] - [ -0.0002095100000000, 0.0001632800000000, 0.0000688100000000 ] - [ 0.0002023600000000, -0.0000519200000000, -0.0001819700000000 ] - [ -0.0002219900000000, -0.0003936600000000, -0.0000676200000000 ] - [ 0.0001166700000000, -0.0000947700000000, -0.0002376200000000 ] - [ 0.0004068100000000, 0.0003868200000000, -0.0000088600000000 ] - [ -0.0003589000000000, 0.0001768700000000, -0.0000443100000000 ] - [ 0.0000519400000000, 0.0001726200000000, 0.0001095000000000 ] - [ 0.0000356200000000, 0.0002079200000000, 0.0001577900000000 ] - [ 0.0002721400000000, 0.0002339900000000, -0.0000507000000000 ] - [ -0.0000551800000000, -0.0002047400000000, 0.0001560200000000 ] - [ -0.0000069900000000, -0.0000049800000000, 0.0001847900000000 ] - [ 0.0002132800000000, -0.0001568800000000, 0.0000679500000000 ] - [ 0.0002261600000000, -0.0000113000000000, 0.0000758700000000 ] - [ 0.0006350400000000, 0.0002082900000000, -0.0003680400000000 ] - [ -0.0001763100000000, -0.0003177400000000, 0.0000056300000000 ] - [ -0.0001697400000000, 0.0000606400000000, -0.0001703800000000 ] - [ -0.0000135600000000, -0.0002061800000000, -0.0001057300000000 ] - [ -0.0004390400000000, 0.0001211500000000, -0.0001965900000000 ] - [ -0.0001324800000000, 0.0000985800000000, -0.0002455700000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001197000000000, -0.0000112700000000, -0.0001575000000000 ] - [ -0.0150684000000000, 0.0090405400000000, -0.0111882300000000 ] - [ -0.0154756600000000, 0.0086791500000000, 0.0114332700000000 ] - [ 0.0042756500000000, -0.0011412600000000, -0.0036922000000000 ] - [ -0.0030523700000000, -0.0001938400000000, -0.0015491300000000 ] - [ 0.0000393400000000, -0.0000078800000000, 0.0000096300000000 ] - [ 0.0000569400000000, 0.0000268700000000, -0.0000555500000000 ] - [ -0.0001685600000000, 0.0000060900000000, -0.0000173500000000 ] - [ 0.0040637300000000, 0.0036340800000000, -0.0040785800000000 ] - [ -0.0000409200000000, 0.0000092900000000, -0.0004105800000000 ] - [ -0.0021878900000000, -0.0003565300000000, 0.0014493000000000 ] - [ 0.0041256100000000, 0.0035020200000000, 0.0042009100000000 ] - [ -0.0000370500000000, 0.0000082000000000, -0.0004562000000000 ] - [ 0.0029159000000000, -0.0015281200000000, 0.0031472900000000 ] - [ 0.0000527000000000, -0.0000201500000000, 0.0004029200000000 ] - [ -0.0000279000000000, -0.0000086000000000, 0.0004221400000000 ] - [ 0.2803423100000000, 0.0046728800000000, -0.0007271800000000 ] - [ -0.0015642600000000, -0.0005607400000000, -0.0005863500000000 ] - [ -0.0748703000000000, 0.0120985600000000, -0.0008991500000000 ] - [ 0.0054941900000000, -0.0120098000000000, -0.0002981000000000 ] - [ 0.0002524500000000, 0.0004671200000000, 0.0012649200000000 ] - [ -0.0006877100000000, 0.0000740700000000, -0.0010173800000000 ] - [ 0.0009999700000000, 0.0003492400000000, 0.0005759500000000 ] - [ -0.0126133300000000, -0.0181819000000000, 0.0001633400000000 ] - [ -0.0003215900000000, -0.0000670700000000, 0.0003032100000000 ] - [ 0.0007753800000000, 0.0003978500000000, -0.0005653700000000 ] - [ -0.0000520100000000, 0.0003034600000000, -0.0003911400000000 ] - [ 0.0000537300000000, -0.0003037600000000, -0.0003745100000000 ] - [ 0.0005991400000000, -0.0005146900000000, 0.0022552000000000 ] - [ 0.0012285300000000, -0.0003545900000000, -0.0017218800000000 ] - [ -0.0012890900000000, -0.0000691900000000, 0.0001810400000000 ] - [ 0.0002901400000000, 0.0000661900000000, 0.0002970600000000 ] - [ 0.0027445500000000, -0.0039051700000000, -0.0014974500000000 ] - [ -0.0222846600000000, 0.0048887000000000, 0.0110287500000000 ] - [ -0.0008220300000000, -0.0006190200000000, -0.0016289300000000 ] - [ -0.0002543500000000, -0.0002366800000000, -0.0001612100000000 ] - [ 0.0002336600000000, 0.0003509200000000, 0.0000278400000000 ] - [ -0.0157849300000000, -0.0048299900000000, 0.0035320700000000 ] - [ -0.0013160000000000, -0.0000754100000000, 0.0005906400000000 ] - [ -0.0000222000000000, 0.0001369800000000, 0.0000199500000000 ] - [ 0.0005669800000000, 0.0001789000000000, 0.0003813700000000 ] - [ 0.0001597600000000, -0.0000989500000000, 0.0001115600000000 ] - [ 0.0006398000000000, -0.0000858500000000, -0.0004444800000000 ] - [ -0.0007081100000000, -0.0001190200000000, 0.0001214300000000 ] - [ -0.0002977600000000, -0.0000906000000000, 0.0000582400000000 ] - [ 0.0098871900000000, 0.0025007200000000, -0.0036640200000000 ] - [ 0.0001905100000000, -0.0000146200000000, 0.0001987900000000 ] - [ 0.0006724700000000, -0.0000393000000000, -0.0016549700000000 ] - [ -0.0001840900000000, -0.0000366300000000, -0.0000019200000000 ] - [ 0.0026629200000000, -0.0042970500000000, 0.0013404700000000 ] - [ -0.0963823000000000, 0.0029695000000000, -0.0001368100000000 ] - [ 0.0114588500000000, -0.0005678000000000, -0.0001718700000000 ] - [ 0.0110727100000000, 0.0027253500000000, 0.0039148800000000 ] - [ -0.0000983300000000, -0.0001606300000000, -0.0001445600000000 ] - [ 0.0074724200000000, -0.0019428200000000, 0.0000702000000000 ] - [ -0.0000273800000000, -0.0001543700000000, -0.0000366200000000 ] - [ -0.0225111800000000, 0.0063418200000000, -0.0139607400000000 ] - [ -0.0020305400000000, -0.0111366600000000, 0.0002613900000000 ] - [ -0.0153290300000000, -0.0024358400000000, -0.0026553200000000 ] - [ -0.0002796500000000, -0.0002563500000000, -0.0006606300000000 ] - [ -0.0204475500000000, 0.0024801500000000, 0.0149008400000000 ] - [ 0.0002964600000000, 0.0002428800000000, -0.0003340600000000 ] - [ -0.0002943800000000, 0.0001315000000000, 0.0003418300000000 ] - [ 0.0011736400000000, -0.0001698900000000, 0.0021012300000000 ] - [ -0.0068502100000000, 0.0039999600000000, 0.0006702900000000 ] - [ 0.0003478400000000, 0.0002533700000000, 0.0002602300000000 ] - [ -0.0195227000000000, 0.0011026600000000, -0.0121599400000000 ] - [ -0.0191895900000000, -0.0149729800000000, -0.0002902100000000 ] - [ 0.0143852900000000, 0.0038896700000000, -0.0000378000000000 ] - [ 0.0016537400000000, 0.0006613100000000, 0.0000433900000000 ] - [ 0.0002673900000000, 0.0000332600000000, 0.0003362300000000 ] - [ 0.0036911700000000, 0.0009712800000000, -0.0037205600000000 ] - [ 0.0037316900000000, 0.0009532800000000, 0.0042060400000000 ] - [ 0.0002405400000000, -0.0000782300000000, -0.0009504400000000 ] - [ -0.0000588200000000, 0.0000161900000000, 0.0013650400000000 ] - [ -0.0072650100000000, 0.0036946600000000, -0.0006122100000000 ] - [ -0.0002106300000000, 0.0000512600000000, -0.0001685700000000 ] - [ 0.0001907900000000, -0.0000575900000000, -0.0001219200000000 ] - [ -0.0000911900000000, -0.0000698200000000, -0.0000968100000000 ] - [ 0.0004330200000000, -0.0000849700000000, -0.0027506500000000 ] - [ -0.0004604500000000, 0.0003940500000000, 0.0003289000000000 ] - [ 0.0001035400000000, 0.0001248200000000, 0.0002448800000000 ] - [ 0.0003653700000000, -0.0002113600000000, 0.0000159100000000 ] - [ -0.0002494800000000, 0.0003374900000000, 0.0021945000000000 ] - [ 0.0000013200000000, -0.0000153600000000, -0.0000781300000000 ] - [ -0.0000431900000000, -0.0000907200000000, -0.0002778700000000 ] - [ -0.0004000700000000, 0.0003512400000000, -0.0002240400000000 ] - [ 0.0005001100000000, -0.0002253500000000, -0.0000152900000000 ] - [ 0.0001728100000000, 0.0004941200000000, -0.0004959000000000 ] - [ -0.0000810000000000, -0.0001784000000000, 0.0001574300000000 ] - [ -0.0011685900000000, 0.0004444600000000, -0.0000326500000000 ] - [ -0.0003168600000000, 0.0001884500000000, -0.0000239400000000 ] - [ -0.0002921300000000, 0.0003766500000000, 0.0001845700000000 ] - [ -0.0001009800000000, -0.0001227200000000, 0.0002573700000000 ] - [ 0.0001697300000000, 0.0002025100000000, -0.0000677700000000 ] - [ -0.0000104100000000, 0.0000066000000000, -0.0001865100000000 ] - [ 0.0003093700000000, -0.0001854600000000, 0.0000085900000000 ] - [ 0.0012869000000000, -0.0009681700000000, 0.0013334200000000 ] - [ -0.0001795300000000, -0.0002013600000000, -0.0000676100000000 ] - [ 0.0004380200000000, -0.0003095300000000, 0.0000180800000000 ] - [ 0.0001949600000000, 0.0003029300000000, 0.0000407300000000 ] - [ -0.0002024700000000, 0.0001662100000000, 0.0000826700000000 ] - [ 0.0002133400000000, -0.0000483000000000, -0.0001620900000000 ] - [ 0.0000265200000000, 0.0001494600000000, -0.0004074400000000 ] - [ 0.0001282500000000, -0.0001003800000000, -0.0002369000000000 ] - [ -0.0004104000000000, -0.0003891500000000, -0.0003738200000000 ] - [ 0.0003642800000000, -0.0001797200000000, 0.0004260700000000 ] - [ 0.0000642700000000, 0.0001810400000000, 0.0001619300000000 ] - [ 0.0000645300000000, 0.0002069600000000, 0.0001858400000000 ] - [ 0.0000628400000000, 0.0001755900000000, 0.0002014200000000 ] - [ -0.0000446400000000, -0.0002109500000000, 0.0001876400000000 ] - [ 0.0000070000000000, 0.0000049000000000, 0.0001972800000000 ] - [ 0.0001982300000000, -0.0001735900000000, 0.0000828900000000 ] - [ 0.0001278100000000, -0.0001083500000000, 0.0001992300000000 ] - [ -0.0002172500000000, -0.0003130700000000, 0.0007254100000000 ] - [ -0.0001891900000000, -0.0003106000000000, 0.0000196800000000 ] - [ -0.0001835600000000, 0.0000584500000000, -0.0001033100000000 ] - [ -0.0000893400000000, -0.0002081500000000, -0.0002376800000000 ] - [ -0.0001874300000000, 0.0002432000000000, 0.0002256900000000 ] - [ -0.0001113600000000, 0.0000972500000000, -0.0002289700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000157400000000, -0.0000591200000000, 0.0003057200000000 ] - [ -0.0072004400000000, 0.0010152200000000, -0.0042755400000000 ] - [ -0.0070631700000000, 0.0007667000000000, 0.0038140600000000 ] - [ 0.0029564800000000, 0.0004719300000000, 0.0078906300000000 ] - [ 0.0020647700000000, 0.0004275400000000, 0.0040837600000000 ] - [ -0.0000172800000000, 0.0000201900000000, 0.0001461600000000 ] - [ -0.0000001700000000, -0.0000059600000000, 0.0000975800000000 ] - [ -0.0000041100000000, -0.0000224300000000, 0.0003624200000000 ] - [ -0.0039490300000000, 0.0035129900000000, -0.0068877000000000 ] - [ 0.0000162200000000, 0.0000123200000000, -0.0003837800000000 ] - [ 0.0018720400000000, 0.0005082500000000, -0.0022013100000000 ] - [ -0.0037214800000000, 0.0032947500000000, 0.0064658100000000 ] - [ -0.0000080200000000, 0.0000064300000000, -0.0003890200000000 ] - [ 0.0024046300000000, 0.0006207000000000, -0.0061052700000000 ] - [ 0.0000117800000000, 0.0000053000000000, 0.0004306900000000 ] - [ 0.0000002300000000, -0.0000095300000000, 0.0004898200000000 ] - [ -0.0044407100000000, -0.2126073100000000, 0.0088435400000000 ] - [ 0.0001953300000000, -0.0013187400000000, -0.0000940700000000 ] - [ -0.0160042000000000, -0.0053190200000000, -0.0006012700000000 ] - [ 0.0161386300000000, 0.0745181000000000, 0.0007706500000000 ] - [ -0.0001023700000000, 0.0018127800000000, 0.0003613500000000 ] - [ 0.0000669300000000, 0.0009269100000000, -0.0001092500000000 ] - [ 0.0000670800000000, -0.0008771200000000, -0.0013753000000000 ] - [ 0.0184123800000000, 0.0462214200000000, 0.0005209700000000 ] - [ -0.0002985200000000, -0.0000397700000000, 0.0005143800000000 ] - [ -0.0007594000000000, 0.0020630600000000, 0.0008872500000000 ] - [ -0.0000798400000000, 0.0003123300000000, -0.0001729100000000 ] - [ 0.0000802200000000, -0.0003135900000000, -0.0001770200000000 ] - [ 0.0008800700000000, -0.0015510000000000, 0.0007585600000000 ] - [ -0.0000678700000000, -0.0013703400000000, -0.0013259200000000 ] - [ -0.0000703800000000, 0.0010610300000000, -0.0005984600000000 ] - [ 0.0002994100000000, 0.0000357300000000, 0.0004933700000000 ] - [ -0.0001595700000000, -0.0062332700000000, 0.0010003000000000 ] - [ -0.0050787200000000, 0.0263183800000000, 0.0260939000000000 ] - [ 0.0004076200000000, -0.0013936000000000, -0.0014482200000000 ] - [ -0.0001747500000000, -0.0002748300000000, -0.0001356200000000 ] - [ 0.0001659000000000, 0.0003331400000000, -0.0000920100000000 ] - [ 0.0036327300000000, 0.0188227700000000, -0.0163280400000000 ] - [ -0.0000244400000000, 0.0018127000000000, 0.0016250400000000 ] - [ 0.0000724800000000, 0.0000647500000000, -0.0001738200000000 ] - [ 0.0001068800000000, 0.0002138600000000, 0.0003864800000000 ] - [ -0.0000390900000000, 0.0000352600000000, 0.0002879900000000 ] - [ 0.0000417800000000, -0.0002587700000000, -0.0000037800000000 ] - [ 0.0001300500000000, -0.0006337400000000, -0.0003217400000000 ] - [ -0.0002551900000000, -0.0002289800000000, 0.0003513400000000 ] - [ 0.0012105500000000, 0.0021490700000000, -0.0015615000000000 ] - [ -0.0000463400000000, -0.0000199000000000, 0.0002203800000000 ] - [ -0.0033792600000000, -0.0062199900000000, 0.0025794500000000 ] - [ -0.0005419500000000, -0.0005140400000000, -0.0005350200000000 ] - [ 0.0000973100000000, -0.0067327700000000, -0.0010866000000000 ] - [ -0.0078030200000000, 0.0120130100000000, -0.0001273200000000 ] - [ -0.0057774000000000, -0.0004355400000000, -0.0002196500000000 ] - [ 0.0015437600000000, 0.0022028600000000, 0.0015527800000000 ] - [ 0.0000162000000000, -0.0000476100000000, -0.0000385000000000 ] - [ -0.0022223300000000, -0.0015364300000000, -0.0001094600000000 ] - [ 0.0004105600000000, 0.0007015300000000, -0.0003790800000000 ] - [ -0.0045874400000000, 0.0305966700000000, -0.0333030300000000 ] - [ 0.0050801900000000, -0.0246854300000000, 0.0001680000000000 ] - [ 0.0017453700000000, 0.0120726200000000, 0.0102427000000000 ] - [ -0.0002572900000000, -0.0006484900000000, 0.0009005100000000 ] - [ -0.0027154900000000, 0.0124212800000000, 0.0064989700000000 ] - [ 0.0000528600000000, 0.0000841100000000, -0.0003637300000000 ] - [ 0.0001905000000000, -0.0001463400000000, 0.0003453700000000 ] - [ -0.0027785800000000, -0.0059518600000000, -0.0026590800000000 ] - [ 0.0061328900000000, -0.0113659000000000, -0.0006246500000000 ] - [ -0.0000937400000000, 0.0006590100000000, -0.0002551300000000 ] - [ -0.0012310900000000, 0.0118762400000000, -0.0046169100000000 ] - [ 0.0147136900000000, 0.0301871300000000, 0.0006494100000000 ] - [ 0.0005954000000000, 0.0078891200000000, 0.0000743800000000 ] - [ 0.0000083900000000, 0.0010164300000000, -0.0006949300000000 ] - [ 0.0002072200000000, 0.0000386000000000, 0.0002414400000000 ] - [ -0.0037726900000000, -0.0034275100000000, 0.0032026300000000 ] - [ -0.0033938700000000, -0.0026110800000000, -0.0036679000000000 ] - [ -0.0002440400000000, 0.0004063900000000, 0.0001428000000000 ] - [ -0.0001287900000000, -0.0009991200000000, 0.0003065900000000 ] - [ 0.0060190800000000, -0.0112161700000000, 0.0004861700000000 ] - [ -0.0002035900000000, 0.0000604300000000, -0.0002146800000000 ] - [ 0.0001768600000000, -0.0000963300000000, -0.0002244200000000 ] - [ -0.0001628300000000, 0.0000287900000000, -0.0000128700000000 ] - [ -0.0001277700000000, 0.0003877600000000, -0.0017322700000000 ] - [ 0.0004660500000000, -0.0013162900000000, -0.0024693100000000 ] - [ 0.0000969100000000, 0.0001169100000000, 0.0002067700000000 ] - [ 0.0002923200000000, -0.0002766700000000, 0.0000430700000000 ] - [ 0.0005103500000000, 0.0015642800000000, 0.0011756900000000 ] - [ 0.0000238300000000, -0.0001695300000000, -0.0000598300000000 ] - [ 0.0002991000000000, -0.0006822400000000, 0.0006932000000000 ] - [ -0.0001463200000000, 0.0003483900000000, -0.0000946400000000 ] - [ -0.0001940900000000, 0.0000835300000000, -0.0002328400000000 ] - [ -0.0003164500000000, 0.0004741100000000, 0.0007540700000000 ] - [ -0.0000302600000000, -0.0001936000000000, 0.0000421600000000 ] - [ -0.0005521600000000, 0.0009508200000000, 0.0008798400000000 ] - [ -0.0002969800000000, 0.0002027400000000, -0.0000708700000000 ] - [ -0.0000997200000000, 0.0008843700000000, -0.0002899500000000 ] - [ -0.0000966300000000, -0.0001162800000000, 0.0002120000000000 ] - [ 0.0001674100000000, 0.0001977200000000, -0.0001099500000000 ] - [ -0.0000009200000000, 0.0000008700000000, -0.0002149200000000 ] - [ 0.0002949600000000, -0.0002041000000000, -0.0000729100000000 ] - [ -0.0001303500000000, -0.0011208400000000, 0.0007333300000000 ] - [ -0.0001654200000000, -0.0001984500000000, -0.0001085500000000 ] - [ 0.0000268000000000, -0.0007728300000000, -0.0003154500000000 ] - [ 0.0001756100000000, 0.0003223500000000, -0.0000404900000000 ] - [ -0.0002028200000000, 0.0001791500000000, 0.0000409300000000 ] - [ 0.0002041900000000, -0.0000561400000000, -0.0002176100000000 ] - [ -0.0000522000000000, 0.0000739100000000, -0.0001787600000000 ] - [ 0.0001264000000000, -0.0001046000000000, -0.0002765000000000 ] - [ 0.0000311800000000, 0.0000356500000000, -0.0004784600000000 ] - [ 0.0001119400000000, -0.0000604400000000, 0.0003440700000000 ] - [ 0.0000316700000000, 0.0001960900000000, 0.0000472600000000 ] - [ 0.0000472600000000, 0.0002164700000000, 0.0001383600000000 ] - [ 0.0001813400000000, -0.0001017800000000, -0.0002474400000000 ] - [ -0.0000462100000000, -0.0002174000000000, 0.0001355800000000 ] - [ -0.0000011700000000, -0.0000015200000000, 0.0001698600000000 ] - [ 0.0002029900000000, -0.0001809500000000, 0.0000406900000000 ] - [ 0.0001564700000000, 0.0000039500000000, -0.0000364800000000 ] - [ 0.0002683300000000, -0.0007371900000000, 0.0014354000000000 ] - [ -0.0001789200000000, -0.0003229500000000, -0.0000237400000000 ] - [ -0.0001764300000000, 0.0000991100000000, -0.0002195400000000 ] - [ 0.0001243500000000, -0.0003441600000000, -0.0001379200000000 ] - [ -0.0002473500000000, 0.0002878900000000, 0.0001102700000000 ] - [ -0.0001275300000000, 0.0001057300000000, -0.0002729600000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000156700000000, 0.0000599300000000, -0.0004548100000000 ] - [ 0.0071711200000000, -0.0009004100000000, 0.0044317200000000 ] - [ 0.0070406800000000, -0.0006558300000000, -0.0039711600000000 ] - [ -0.0029226900000000, -0.0004259700000000, -0.0077333900000000 ] - [ -0.0020502500000000, -0.0004495400000000, -0.0042117500000000 ] - [ 0.0000171200000000, -0.0000205000000000, 0.0000039000000000 ] - [ 0.0000000300000000, 0.0000052100000000, -0.0002474100000000 ] - [ 0.0000040900000000, 0.0000206700000000, -0.0002110500000000 ] - [ 0.0039068000000000, -0.0035251600000000, 0.0060155700000000 ] - [ -0.0000158200000000, -0.0000129200000000, -0.0004302800000000 ] - [ -0.0018582400000000, -0.0005207400000000, 0.0030006000000000 ] - [ 0.0036845300000000, -0.0033106800000000, -0.0055987500000000 ] - [ 0.0000070700000000, -0.0000056400000000, -0.0004253600000000 ] - [ -0.0023864400000000, -0.0005853400000000, 0.0053068900000000 ] - [ -0.0000107400000000, -0.0000051700000000, 0.0003832400000000 ] - [ -0.0000003900000000, 0.0000101600000000, 0.0003248700000000 ] - [ 0.0048116000000000, 0.2122242400000000, -0.0080635200000000 ] - [ -0.0007794400000000, 0.0011676400000000, -0.0005946200000000 ] - [ 0.0158933000000000, 0.0057309700000000, -0.0000885200000000 ] - [ -0.0157618800000000, -0.0749174400000000, -0.0014441700000000 ] - [ 0.0006847600000000, -0.0016550000000000, -0.0010570600000000 ] - [ 0.0000770700000000, -0.0015107500000000, 0.0007880400000000 ] - [ -0.0002134400000000, 0.0014477600000000, 0.0020685600000000 ] - [ -0.0180706000000000, -0.0461943900000000, 0.0001691400000000 ] - [ -0.0002856000000000, -0.0001074300000000, 0.0001781800000000 ] - [ 0.0001757300000000, -0.0021975000000000, -0.0015621600000000 ] - [ -0.0000664500000000, 0.0002720900000000, -0.0005194500000000 ] - [ 0.0000667900000000, -0.0002707900000000, -0.0005166200000000 ] - [ -0.0002899500000000, 0.0016896900000000, -0.0014570400000000 ] - [ 0.0002129500000000, 0.0007873000000000, 0.0019944300000000 ] - [ -0.0000803700000000, -0.0004686200000000, 0.0012958400000000 ] - [ 0.0002842100000000, 0.0001116200000000, 0.0002012200000000 ] - [ -0.0002330900000000, 0.0063626600000000, -0.0013402600000000 ] - [ 0.0056822000000000, -0.0266509400000000, -0.0273150300000000 ] - [ -0.0007591800000000, 0.0014957300000000, 0.0017143100000000 ] - [ -0.0001890800000000, -0.0003513300000000, 0.0001094400000000 ] - [ 0.0002002400000000, 0.0002947500000000, 0.0000632800000000 ] - [ -0.0028061800000000, -0.0167781700000000, 0.0156378100000000 ] - [ 0.0006521900000000, -0.0021616700000000, -0.0016022000000000 ] - [ 0.0000452200000000, 0.0002872100000000, -0.0000973500000000 ] - [ 0.0000902000000000, 0.0000348500000000, -0.0008589700000000 ] - [ 0.0002827900000000, -0.0002306600000000, 0.0001852600000000 ] - [ 0.0000590100000000, 0.0006722800000000, -0.0003358000000000 ] - [ -0.0004592900000000, 0.0002194300000000, 0.0004730100000000 ] - [ -0.0001602800000000, 0.0003293900000000, -0.0000055300000000 ] - [ -0.0013286000000000, -0.0024846600000000, 0.0018472100000000 ] - [ -0.0001968600000000, 0.0002142000000000, 0.0002543600000000 ] - [ 0.0027278500000000, 0.0065860300000000, -0.0025673700000000 ] - [ 0.0001286200000000, 0.0008400000000000, 0.0003823900000000 ] - [ -0.0002674500000000, 0.0065193000000000, 0.0015550500000000 ] - [ 0.0078222700000000, -0.0116284800000000, -0.0000263800000000 ] - [ 0.0056856400000000, 0.0004973900000000, -0.0001638200000000 ] - [ -0.0009134400000000, -0.0025481700000000, -0.0015907000000000 ] - [ -0.0001324600000000, -0.0003051900000000, -0.0002326500000000 ] - [ 0.0018830300000000, 0.0011152400000000, -0.0000414500000000 ] - [ 0.0000009900000000, -0.0010287600000000, 0.0002256700000000 ] - [ 0.0052306800000000, -0.0301813300000000, 0.0343959600000000 ] - [ -0.0056756000000000, 0.0251919100000000, -0.0000230800000000 ] - [ -0.0008045100000000, -0.0107142700000000, -0.0096631400000000 ] - [ 0.0000615000000000, 0.0004051200000000, -0.0013641000000000 ] - [ 0.0028706700000000, -0.0126578000000000, -0.0069276200000000 ] - [ -0.0000533500000000, -0.0000858000000000, -0.0000194100000000 ] - [ -0.0001918500000000, 0.0001486600000000, 0.0000384300000000 ] - [ 0.0028682900000000, 0.0063105900000000, 0.0028838700000000 ] - [ -0.0059981300000000, 0.0117696500000000, 0.0009838200000000 ] - [ 0.0004247900000000, -0.0002463700000000, 0.0004059000000000 ] - [ 0.0010948500000000, -0.0123168500000000, 0.0049546800000000 ] - [ -0.0168000700000000, -0.0331048400000000, -0.0003073700000000 ] - [ -0.0001420400000000, -0.0082460400000000, 0.0000768900000000 ] - [ 0.0003430600000000, -0.0011342600000000, 0.0009640000000000 ] - [ 0.0002083100000000, -0.0001361200000000, 0.0001028400000000 ] - [ 0.0034471000000000, 0.0027991300000000, -0.0032031100000000 ] - [ 0.0030769600000000, 0.0027247100000000, 0.0034292800000000 ] - [ 0.0001440600000000, -0.0008167100000000, -0.0004891900000000 ] - [ -0.0004946100000000, 0.0013599800000000, -0.0002656900000000 ] - [ -0.0062291200000000, 0.0114004000000000, -0.0009747100000000 ] - [ -0.0002112700000000, 0.0000393600000000, -0.0001299400000000 ] - [ 0.0001760300000000, -0.0000198500000000, -0.0000468900000000 ] - [ -0.0001900200000000, 0.0000885200000000, 0.0002864400000000 ] - [ -0.0002370500000000, -0.0010064700000000, 0.0017034900000000 ] - [ -0.0001005300000000, 0.0019385500000000, 0.0024209800000000 ] - [ 0.0000981100000000, 0.0001272500000000, 0.0002668600000000 ] - [ 0.0003341300000000, -0.0000896100000000, -0.0000173400000000 ] - [ -0.0003851200000000, -0.0012055500000000, -0.0014306500000000 ] - [ 0.0001710600000000, 0.0004098300000000, -0.0004126800000000 ] - [ -0.0000536300000000, 0.0004828100000000, -0.0002248000000000 ] - [ 0.0002449300000000, 0.0000683600000000, -0.0002459300000000 ] - [ -0.0001374100000000, -0.0004928200000000, 0.0003838500000000 ] - [ -0.0001004000000000, -0.0003765400000000, -0.0004098900000000 ] - [ -0.0000880000000000, -0.0001588700000000, 0.0002293900000000 ] - [ 0.0003034300000000, -0.0007520200000000, -0.0003949000000000 ] - [ -0.0003296500000000, 0.0001629200000000, 0.0000467500000000 ] - [ -0.0003108900000000, -0.0005473300000000, 0.0001388700000000 ] - [ -0.0000995200000000, -0.0001281400000000, 0.0002620500000000 ] - [ 0.0001631900000000, 0.0002141200000000, -0.0000418100000000 ] - [ 0.0000005200000000, -0.0000007100000000, -0.0001677300000000 ] - [ 0.0003327300000000, -0.0001597700000000, 0.0000457100000000 ] - [ 0.0000161100000000, 0.0007601200000000, -0.0010072400000000 ] - [ -0.0001643300000000, -0.0002134500000000, -0.0000433200000000 ] - [ 0.0003842500000000, 0.0004394300000000, 0.0001620800000000 ] - [ 0.0001886500000000, 0.0003034000000000, 0.0000674600000000 ] - [ -0.0002090700000000, 0.0001502300000000, 0.0001108200000000 ] - [ 0.0002114600000000, -0.0000440300000000, -0.0001260400000000 ] - [ -0.0001430800000000, -0.0003187000000000, -0.0002939700000000 ] - [ 0.0001182900000000, -0.0000905400000000, -0.0001975200000000 ] - [ -0.0000290600000000, -0.0000315700000000, 0.0000946000000000 ] - [ -0.0001082300000000, 0.0000569100000000, 0.0000398400000000 ] - [ 0.0000843800000000, 0.0001573100000000, 0.0002236300000000 ] - [ 0.0000527900000000, 0.0001983800000000, 0.0002054800000000 ] - [ 0.0001466800000000, 0.0005120600000000, 0.0003969200000000 ] - [ -0.0000537900000000, -0.0001982400000000, 0.0002084200000000 ] - [ 0.0000011400000000, 0.0000014500000000, 0.0002124100000000 ] - [ 0.0002084500000000, -0.0001491300000000, 0.0001104200000000 ] - [ 0.0001962800000000, -0.0001212900000000, 0.0003079300000000 ] - [ 0.0001446900000000, 0.0006266600000000, -0.0010852800000000 ] - [ -0.0001866600000000, -0.0003055300000000, 0.0000490600000000 ] - [ -0.0001767100000000, 0.0000192700000000, -0.0000523300000000 ] - [ -0.0002232700000000, -0.0000714400000000, -0.0002063800000000 ] - [ -0.0003797300000000, 0.0000768500000000, -0.0000812100000000 ] - [ -0.0001164200000000, 0.0000901600000000, -0.0002011800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001965900000000, 0.0002239800000000, 0.0054050900000000 ] - [ 0.0147627900000000, -0.0071829400000000, -0.0063213800000000 ] - [ -0.0141727500000000, 0.0064351400000000, -0.0074502100000000 ] - [ 0.0089324300000000, 0.0082901200000000, 0.0120842500000000 ] - [ 0.0025802200000000, 0.0025187400000000, 0.0002615400000000 ] - [ 0.0000864500000000, -0.0000882500000000, 0.0053197300000000 ] - [ -0.0000291400000000, 0.0000636300000000, 0.0051510800000000 ] - [ 0.0001738200000000, 0.0002657500000000, 0.0050690200000000 ] - [ 0.0033478800000000, -0.0062601600000000, 0.0018800900000000 ] - [ -0.0000798500000000, -0.0000488400000000, 0.0020439500000000 ] - [ -0.0018740000000000, -0.0013980700000000, -0.0004018500000000 ] - [ -0.0034449800000000, 0.0065145900000000, 0.0031360300000000 ] - [ 0.0000614400000000, -0.0000686900000000, 0.0020843400000000 ] - [ -0.0062032600000000, -0.0063384300000000, 0.0061221200000000 ] - [ -0.0000857200000000, -0.0000785900000000, 0.0029399700000000 ] - [ -0.0000316200000000, 0.0000295400000000, 0.0028664700000000 ] - [ 0.0004458800000000, 0.0095943400000000, -0.3015349800000000 ] - [ -0.0005191200000000, -0.0003232800000000, 0.0048961900000000 ] - [ -0.0011702400000000, 0.0002155200000000, -0.0439421700000000 ] - [ -0.0002023400000000, -0.0009193400000000, -0.0439473000000000 ] - [ -0.0013101400000000, 0.0007799500000000, 0.0055752700000000 ] - [ 0.0010144600000000, -0.0001197300000000, 0.0049443800000000 ] - [ -0.0017225400000000, -0.0017568900000000, 0.0109780600000000 ] - [ 0.0001632300000000, -0.0000410700000000, -0.0249771400000000 ] - [ -0.0002482500000000, 0.0000945200000000, 0.0072998000000000 ] - [ -0.0005058400000000, -0.0013041700000000, 0.0063072700000000 ] - [ -0.0002428800000000, 0.0003203600000000, 0.0067200500000000 ] - [ 0.0002465000000000, -0.0003380500000000, 0.0067200400000000 ] - [ -0.0023202300000000, 0.0011876200000000, 0.0072404400000000 ] - [ 0.0018061400000000, -0.0005151600000000, 0.0110191700000000 ] - [ -0.0005255300000000, -0.0010744200000000, 0.0049224100000000 ] - [ 0.0002416500000000, -0.0000721200000000, 0.0074481000000000 ] - [ 0.0015703000000000, -0.0025282000000000, 0.0043311500000000 ] - [ -0.0105626500000000, 0.0232006300000000, 0.0697784400000000 ] - [ 0.0017054800000000, -0.0021713600000000, -0.0026418400000000 ] - [ -0.0004223700000000, 0.0003762500000000, -0.0025846500000000 ] - [ 0.0004268200000000, -0.0004075000000000, -0.0025521500000000 ] - [ 0.0009764700000000, -0.0008376700000000, 0.0319937300000000 ] - [ 0.0016622000000000, 0.0020673400000000, -0.0074305200000000 ] - [ 0.0008140300000000, 0.0001502900000000, -0.0029694000000000 ] - [ -0.0000352300000000, 0.0004515600000000, -0.0007762800000000 ] - [ 0.0007164200000000, -0.0001978200000000, -0.0014170900000000 ] - [ 0.0003853700000000, 0.0000147100000000, -0.0004045800000000 ] - [ 0.0002915000000000, -0.0006533600000000, -0.0015860500000000 ] - [ -0.0000793500000000, 0.0003937700000000, -0.0014602500000000 ] - [ -0.0014076900000000, -0.0020430800000000, 0.0073454000000000 ] - [ 0.0000752500000000, -0.0000382300000000, -0.0009886800000000 ] - [ -0.0011315200000000, 0.0011116500000000, 0.0070410100000000 ] - [ -0.0007900500000000, -0.0007502700000000, -0.0017901300000000 ] - [ -0.0019179600000000, 0.0024759400000000, 0.0049274100000000 ] - [ -0.0004378500000000, 0.0003652700000000, 0.0232496100000000 ] - [ -0.0001629100000000, -0.0000467100000000, 0.0038193300000000 ] - [ 0.0016497700000000, 0.0018286100000000, 0.0077263100000000 ] - [ -0.0012633200000000, -0.0002373400000000, -0.0036255100000000 ] - [ -0.0001421400000000, -0.0002916700000000, 0.0046057300000000 ] - [ 0.0003490900000000, -0.0002996500000000, -0.0021523400000000 ] - [ 0.0116836500000000, -0.0329318900000000, 0.0906783400000000 ] - [ -0.0004354800000000, 0.0009025800000000, 0.0083546800000000 ] - [ -0.0008659000000000, -0.0026046200000000, 0.0301577900000000 ] - [ 0.0004961900000000, 0.0006745700000000, -0.0011798300000000 ] - [ -0.0030765200000000, 0.0024292500000000, 0.0350107900000000 ] - [ 0.0002429500000000, -0.0000497400000000, -0.0009655300000000 ] - [ -0.0009565800000000, 0.0008304100000000, -0.0009109400000000 ] - [ 0.0007876600000000, -0.0005797700000000, 0.0068661100000000 ] - [ -0.0013738300000000, 0.0021834100000000, 0.0061491900000000 ] - [ -0.0007899400000000, 0.0004740200000000, -0.0016064500000000 ] - [ 0.0012773500000000, -0.0012582600000000, 0.0337310100000000 ] - [ 0.0007116700000000, 0.0007045700000000, 0.0153523800000000 ] - [ 0.0002493800000000, -0.0001748000000000, 0.0068758000000000 ] - [ -0.0009558000000000, 0.0004670700000000, -0.0008474200000000 ] - [ 0.0002419500000000, 0.0001768400000000, -0.0012040000000000 ] - [ -0.0005251500000000, 0.0035848000000000, 0.0076240200000000 ] - [ 0.0003282200000000, -0.0037414600000000, 0.0078584000000000 ] - [ 0.0012123900000000, 0.0000502100000000, -0.0018558500000000 ] - [ -0.0013852700000000, -0.0004888200000000, -0.0007535000000000 ] - [ 0.0013659700000000, -0.0019412000000000, 0.0056814500000000 ] - [ -0.0001263300000000, 0.0001158200000000, -0.0018340500000000 ] - [ 0.0002346000000000, -0.0010265800000000, -0.0031993200000000 ] - [ -0.0000483200000000, -0.0009989100000000, -0.0030404200000000 ] - [ 0.0007920300000000, -0.0004379800000000, -0.0018810100000000 ] - [ 0.0000914000000000, -0.0008076000000000, -0.0018953200000000 ] - [ 0.0000542400000000, 0.0001049300000000, -0.0012992300000000 ] - [ 0.0009127700000000, 0.0001853300000000, -0.0023712200000000 ] - [ -0.0014201200000000, 0.0003233300000000, -0.0047282300000000 ] - [ 0.0002049900000000, 0.0005544100000000, -0.0020655700000000 ] - [ 0.0007522200000000, 0.0002774400000000, -0.0008445200000000 ] - [ 0.0003801300000000, -0.0000168900000000, -0.0023952700000000 ] - [ 0.0001238500000000, -0.0005427500000000, -0.0010325400000000 ] - [ 0.0005486800000000, 0.0005775400000000, -0.0012955100000000 ] - [ 0.0009163000000000, -0.0001323600000000, -0.0029824600000000 ] - [ 0.0006906800000000, -0.0002704700000000, -0.0041489100000000 ] - [ 0.0004805900000000, 0.0005442300000000, -0.0027099100000000 ] - [ -0.0006251200000000, -0.0007668200000000, -0.0015021300000000 ] - [ -0.0000574100000000, -0.0000934800000000, -0.0013440000000000 ] - [ 0.0001116200000000, 0.0001712700000000, -0.0015136000000000 ] - [ -0.0000000300000000, 0.0000011100000000, -0.0011405100000000 ] - [ -0.0004559100000000, -0.0005276600000000, -0.0026963800000000 ] - [ -0.0004063200000000, 0.0000528200000000, -0.0006583600000000 ] - [ -0.0001140100000000, -0.0001708700000000, -0.0015236800000000 ] - [ 0.0003622500000000, -0.0001455500000000, -0.0010117100000000 ] - [ -0.0001751700000000, 0.0010796900000000, -0.0026091400000000 ] - [ -0.0002448900000000, 0.0002128000000000, -0.0013672100000000 ] - [ 0.0001294900000000, -0.0001256100000000, -0.0018041400000000 ] - [ 0.0000250200000000, 0.0001557300000000, -0.0016939300000000 ] - [ 0.0001517900000000, -0.0001426100000000, -0.0017768000000000 ] - [ 0.0000879500000000, -0.0003234000000000, -0.0010892900000000 ] - [ -0.0009572500000000, 0.0007725300000000, -0.0007046800000000 ] - [ -0.0009378000000000, 0.0001252700000000, -0.0029972800000000 ] - [ -0.0000270700000000, 0.0002810000000000, -0.0014845100000000 ] - [ -0.0003277200000000, 0.0004942800000000, -0.0009696600000000 ] - [ 0.0000142100000000, -0.0002761900000000, -0.0014615300000000 ] - [ 0.0000007400000000, -0.0000006400000000, -0.0007500300000000 ] - [ 0.0002423200000000, -0.0002131600000000, -0.0013688900000000 ] - [ 0.0000733600000000, 0.0008450500000000, -0.0029194000000000 ] - [ 0.0000676800000000, 0.0012801800000000, -0.0028037800000000 ] - [ 0.0001896800000000, -0.0010893000000000, -0.0026972300000000 ] - [ -0.0002490500000000, 0.0010032500000000, -0.0032494900000000 ] - [ 0.0001437600000000, -0.0001644700000000, -0.0016361300000000 ] - [ -0.0013420600000000, -0.0002698400000000, -0.0030314600000000 ] - [ -0.0001414300000000, 0.0001392200000000, -0.0017865100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001987100000000, -0.0002264000000000, -0.0055573200000000 ] - [ -0.0146637900000000, 0.0071642100000000, 0.0063480600000000 ] - [ 0.0142692300000000, -0.0064455500000000, 0.0074271400000000 ] - [ -0.0090188500000000, -0.0083774600000000, -0.0120078700000000 ] - [ -0.0025633900000000, -0.0024997000000000, -0.0004624100000000 ] - [ -0.0000875300000000, 0.0000891800000000, -0.0051719500000000 ] - [ 0.0000287200000000, -0.0000631800000000, -0.0053009600000000 ] - [ -0.0001720900000000, -0.0002629900000000, -0.0049227800000000 ] - [ -0.0033774700000000, 0.0063167400000000, -0.0026740200000000 ] - [ 0.0000810300000000, 0.0000490100000000, -0.0028573800000000 ] - [ 0.0018853100000000, 0.0014053100000000, 0.0012469700000000 ] - [ 0.0034148000000000, -0.0064553200000000, -0.0023375500000000 ] - [ -0.0000615600000000, 0.0000683100000000, -0.0028986700000000 ] - [ 0.0061277400000000, 0.0062586600000000, -0.0068808600000000 ] - [ 0.0000855800000000, 0.0000773500000000, -0.0021267200000000 ] - [ 0.0000317800000000, -0.0000294500000000, -0.0020528900000000 ] - [ -0.0017629300000000, -0.0073142000000000, 0.3016338400000000 ] - [ -0.0000619100000000, 0.0001762300000000, -0.0055718600000000 ] - [ 0.0010438100000000, 0.0003139200000000, 0.0432440500000000 ] - [ 0.0003109000000000, 0.0002011200000000, 0.0432389600000000 ] - [ 0.0019098500000000, -0.0006373400000000, -0.0062572600000000 ] - [ -0.0008793400000000, -0.0004656200000000, -0.0042310100000000 ] - [ 0.0015970500000000, 0.0023627600000000, -0.0103278500000000 ] - [ 0.0005270900000000, 0.0003107300000000, 0.0256676900000000 ] - [ -0.0003359400000000, -0.0002419400000000, -0.0066081100000000 ] - [ -0.0000785100000000, 0.0011453700000000, -0.0070095500000000 ] - [ 0.0000963300000000, 0.0002630200000000, -0.0074138000000000 ] - [ -0.0000995000000000, -0.0002465400000000, -0.0074138400000000 ] - [ 0.0028741500000000, -0.0010281200000000, -0.0079312900000000 ] - [ -0.0016380100000000, -0.0000743200000000, -0.0102881100000000 ] - [ 0.0003719200000000, 0.0016445300000000, -0.0042535400000000 ] - [ 0.0003429400000000, 0.0002199500000000, -0.0067552000000000 ] - [ -0.0019834200000000, 0.0026354700000000, -0.0046456700000000 ] - [ 0.0119351400000000, -0.0255095500000000, -0.0741760700000000 ] - [ -0.0020744500000000, 0.0022975900000000, 0.0029082800000000 ] - [ 0.0000567100000000, -0.0010015100000000, 0.0025576700000000 ] - [ -0.0000590900000000, 0.0010355900000000, 0.0025232400000000 ] - [ -0.0005366100000000, 0.0019412400000000, -0.0320033200000000 ] - [ -0.0010403700000000, -0.0024599600000000, 0.0075187000000000 ] - [ -0.0006932900000000, 0.0002027500000000, 0.0026940900000000 ] - [ 0.0002325300000000, -0.0002091600000000, 0.0002930200000000 ] - [ -0.0004793000000000, 0.0000037700000000, 0.0018912600000000 ] - [ -0.0002875000000000, 0.0004021500000000, 0.0000501600000000 ] - [ -0.0006268200000000, 0.0002462100000000, 0.0017404900000000 ] - [ -0.0003390000000000, -0.0002983800000000, 0.0018029600000000 ] - [ 0.0012681000000000, 0.0016879700000000, -0.0070042300000000 ] - [ -0.0003210100000000, 0.0002337900000000, 0.0014585500000000 ] - [ 0.0005247100000000, -0.0007229700000000, -0.0071126900000000 ] - [ 0.0003845700000000, 0.0010884300000000, 0.0016414000000000 ] - [ 0.0017259500000000, -0.0027141700000000, -0.0044801400000000 ] - [ 0.0005820500000000, 0.0000496100000000, -0.0233970400000000 ] - [ 0.0001615700000000, 0.0000720800000000, -0.0041998000000000 ] - [ -0.0010399600000000, -0.0021967100000000, -0.0078142300000000 ] - [ 0.0011496800000000, -0.0001154200000000, 0.0033584300000000 ] - [ -0.0002094000000000, -0.0001077200000000, -0.0047583600000000 ] - [ 0.0000602500000000, -0.0000269200000000, 0.0020081800000000 ] - [ -0.0102293900000000, 0.0310117600000000, -0.0859781000000000 ] - [ 0.0000210900000000, -0.0005532700000000, -0.0081977300000000 ] - [ 0.0015270700000000, 0.0032699300000000, -0.0299613400000000 ] - [ -0.0006971300000000, -0.0009272700000000, 0.0007007600000000 ] - [ 0.0024369700000000, -0.0022683800000000, -0.0349536900000000 ] - [ -0.0002460100000000, 0.0000504400000000, 0.0005814500000000 ] - [ 0.0009668800000000, -0.0008393400000000, 0.0012954500000000 ] - [ -0.0006504800000000, 0.0009524400000000, -0.0065419300000000 ] - [ 0.0014703500000000, -0.0017638300000000, -0.0058380400000000 ] - [ 0.0011316600000000, -0.0000644100000000, 0.0017608700000000 ] - [ -0.0022399700000000, 0.0011612200000000, -0.0339342100000000 ] - [ -0.0007065600000000, -0.0006955000000000, -0.0149512000000000 ] - [ 0.0001806800000000, -0.0001774500000000, -0.0067222500000000 ] - [ 0.0013176800000000, -0.0005817500000000, 0.0010989500000000 ] - [ 0.0001739100000000, -0.0002776600000000, 0.0015440600000000 ] - [ 0.0001517700000000, -0.0041932800000000, -0.0075329800000000 ] - [ -0.0006880000000000, 0.0038793800000000, -0.0082008600000000 ] - [ -0.0013273400000000, -0.0004672900000000, 0.0015152800000000 ] - [ 0.0007592600000000, 0.0008581300000000, 0.0007638900000000 ] - [ -0.0016121500000000, 0.0021376700000000, -0.0061248100000000 ] - [ -0.0002889600000000, -0.0000156900000000, 0.0014912200000000 ] - [ 0.0001180500000000, 0.0009101500000000, 0.0029289300000000 ] - [ -0.0003036600000000, 0.0011150300000000, 0.0033139700000000 ] - [ -0.0011435100000000, -0.0001980100000000, 0.0018675400000000 ] - [ 0.0002702500000000, 0.0014361600000000, 0.0018843800000000 ] - [ 0.0001405700000000, 0.0001393400000000, 0.0017725600000000 ] - [ -0.0002885900000000, -0.0005514300000000, 0.0024009400000000 ] - [ 0.0015101500000000, 0.0000314700000000, 0.0044349800000000 ] - [ -0.0000082000000000, -0.0003052000000000, 0.0015906300000000 ] - [ -0.0005024400000000, -0.0004691700000000, 0.0013208700000000 ] - [ -0.0002771600000000, 0.0004314500000000, 0.0020469800000000 ] - [ -0.0004514100000000, 0.0001284600000000, 0.0011881600000000 ] - [ -0.0009555100000000, -0.0004719200000000, 0.0016387900000000 ] - [ -0.0010350900000000, -0.0002196400000000, 0.0032548900000000 ] - [ -0.0009258000000000, 0.0004620400000000, 0.0045842700000000 ] - [ -0.0011080900000000, -0.0001778900000000, 0.0026866000000000 ] - [ 0.0002092000000000, 0.0010877700000000, 0.0013513000000000 ] - [ -0.0001384500000000, -0.0001504900000000, 0.0018173800000000 ] - [ 0.0002191900000000, 0.0002402500000000, 0.0013623500000000 ] - [ -0.0000004200000000, -0.0000007700000000, 0.0007587400000000 ] - [ 0.0010841500000000, 0.0001633900000000, 0.0026702000000000 ] - [ 0.0002968800000000, -0.0004052600000000, 0.0004106100000000 ] - [ -0.0002155800000000, -0.0002408100000000, 0.0013723400000000 ] - [ 0.0000513100000000, -0.0001857300000000, 0.0008656300000000 ] - [ 0.0005399100000000, -0.0004536800000000, 0.0026352200000000 ] - [ -0.0001666800000000, 0.0001161400000000, 0.0015191700000000 ] - [ 0.0002866800000000, 0.0000256000000000, 0.0014621500000000 ] - [ -0.0002181500000000, -0.0003966600000000, 0.0012229600000000 ] - [ 0.0000927100000000, -0.0000523100000000, 0.0013037900000000 ] - [ -0.0000870900000000, 0.0003196500000000, 0.0007085900000000 ] - [ 0.0009476100000000, -0.0007644400000000, 0.0010872800000000 ] - [ 0.0010546500000000, 0.0002278200000000, 0.0032693600000000 ] - [ 0.0001271500000000, 0.0001342200000000, 0.0018270700000000 ] - [ 0.0006521100000000, -0.0000804800000000, 0.0011261000000000 ] - [ -0.0001144800000000, -0.0001396700000000, 0.0018044900000000 ] - [ -0.0000011000000000, 0.0000001400000000, 0.0011318800000000 ] - [ 0.0001687700000000, -0.0001168200000000, 0.0015202300000000 ] - [ 0.0002792100000000, -0.0009650700000000, 0.0031948400000000 ] - [ 0.0003448400000000, -0.0013661500000000, 0.0031348400000000 ] - [ -0.0005558900000000, 0.0004604800000000, 0.0027226800000000 ] - [ -0.0001040600000000, -0.0008851800000000, 0.0029779700000000 ] - [ -0.0002416500000000, -0.0002508400000000, 0.0012964000000000 ] - [ 0.0007111600000000, 0.0006333100000000, 0.0030548700000000 ] - [ -0.0001025700000000, 0.0000565300000000, 0.0013134700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000016700000000, -0.0000130600000000, -0.0000019300000000 ] - [ -0.0007993500000000, -0.0005399700000000, 0.0004176200000000 ] - [ -0.0002869200000000, -0.0006399700000000, -0.0007476100000000 ] - [ -0.0001665300000000, -0.0003212200000000, 0.0006059000000000 ] - [ -0.0017563700000000, -0.0000006300000000, 0.0029635700000000 ] - [ -0.0000004400000000, 0.0000043600000000, 0.0001318300000000 ] - [ 0.0000092600000000, 0.0000095100000000, -0.0000430500000000 ] - [ -0.0000185600000000, 0.0000175700000000, 0.0002288700000000 ] - [ 0.0000422800000000, 0.0002871300000000, -0.0000980700000000 ] - [ 0.0000015200000000, 0.0000041600000000, -0.0003842700000000 ] - [ -0.0000554600000000, 0.0002550300000000, 0.0000061000000000 ] - [ 0.0040956500000000, -0.0003596100000000, 0.0019031200000000 ] - [ -0.0000029400000000, -0.0000022500000000, -0.0003718000000000 ] - [ 0.0000089900000000, -0.0004048200000000, -0.0010241900000000 ] - [ 0.0000056900000000, -0.0000093700000000, 0.0004199800000000 ] - [ -0.0000004000000000, -0.0000029400000000, 0.0004299100000000 ] - [ -0.0032338600000000, -0.0000256400000000, 0.0021268800000000 ] - [ -0.0002010400000000, -0.0001217200000000, -0.0004786000000000 ] - [ 0.0120284600000000, 0.0012522000000000, 0.0008541500000000 ] - [ -0.0114948400000000, 0.0034875700000000, 0.0016523700000000 ] - [ 0.0002316900000000, 0.0000730500000000, -0.0003126100000000 ] - [ 0.0002137300000000, -0.0001486500000000, 0.0005662900000000 ] - [ -0.0002091600000000, 0.0002906300000000, 0.0003882600000000 ] - [ 0.0158682300000000, 0.0014043200000000, 0.0015374500000000 ] - [ -0.0002878700000000, -0.0000700300000000, 0.0004257300000000 ] - [ -0.0006721200000000, -0.0001826500000000, -0.0011018100000000 ] - [ -0.0000822400000000, 0.0002884600000000, -0.0002790700000000 ] - [ 0.0000832900000000, -0.0002924300000000, -0.0002743900000000 ] - [ 0.0007185300000000, 0.0001353900000000, -0.0004841200000000 ] - [ -0.0003907000000000, -0.0005844500000000, 0.0005376700000000 ] - [ 0.0005376800000000, 0.0004203900000000, 0.0006046500000000 ] - [ 0.0002867400000000, 0.0000703300000000, 0.0004240300000000 ] - [ -0.0468162400000000, -0.0131228600000000, -0.0095017000000000 ] - [ 0.0004382100000000, 0.0000119800000000, -0.0003839000000000 ] - [ -0.0000535600000000, 0.0000820300000000, 0.0001737600000000 ] - [ -0.0001767300000000, -0.0003031200000000, -0.0000405200000000 ] - [ 0.0001763600000000, 0.0003181100000000, -0.0000225000000000 ] - [ 0.0008731200000000, 0.0000793800000000, 0.0000316600000000 ] - [ 0.0003589000000000, -0.0001529700000000, -0.0000447100000000 ] - [ 0.0000766900000000, 0.0001762900000000, -0.0001842900000000 ] - [ 0.0000416400000000, 0.0000565300000000, -0.0001598300000000 ] - [ 0.0001381200000000, -0.0000999200000000, 0.0002475400000000 ] - [ 0.0000064400000000, 0.0001856600000000, -0.0001694500000000 ] - [ -0.0001103900000000, -0.0002210500000000, 0.0000349400000000 ] - [ -0.0002026600000000, 0.0000436700000000, 0.0001593900000000 ] - [ 0.0030676400000000, 0.0073920900000000, -0.0021414200000000 ] - [ -0.0001425800000000, 0.0001004000000000, 0.0002190100000000 ] - [ 0.0003289600000000, -0.0000787900000000, -0.0001368800000000 ] - [ -0.0002296500000000, 0.0001646900000000, -0.0001304700000000 ] - [ -0.0074792100000000, -0.0017989900000000, -0.0015810400000000 ] - [ 0.0016029000000000, 0.0003667200000000, 0.0000456200000000 ] - [ 0.0112418800000000, 0.0001594500000000, 0.0048699600000000 ] - [ 0.0015360300000000, -0.0001368300000000, 0.0022645800000000 ] - [ -0.0000634400000000, -0.0001745500000000, -0.0001645600000000 ] - [ -0.0008572200000000, -0.0051581300000000, 0.0036953200000000 ] - [ 0.0002437700000000, -0.0001240100000000, -0.0001191400000000 ] - [ 0.0008293300000000, 0.0003609600000000, 0.0001294800000000 ] - [ 0.0007908200000000, 0.0005077800000000, -0.0001176200000000 ] - [ 0.0017574200000000, -0.0005350500000000, -0.0005122600000000 ] - [ -0.0000591200000000, -0.0001441200000000, -0.0002301600000000 ] - [ 0.0007234600000000, -0.0090457400000000, -0.0015807200000000 ] - [ 0.0000153900000000, 0.0000315100000000, -0.0001868500000000 ] - [ 0.0000242500000000, -0.0000304300000000, 0.0001649200000000 ] - [ 0.0024040500000000, -0.0002637300000000, 0.0007912900000000 ] - [ 0.0011590700000000, 0.0001354600000000, -0.0009161100000000 ] - [ 0.0001015700000000, 0.0002344600000000, 0.0000487600000000 ] - [ -0.0017112900000000, -0.0001302600000000, 0.0001378900000000 ] - [ 0.0010992900000000, 0.0015886900000000, 0.0001263300000000 ] - [ 0.0005800200000000, 0.0037915800000000, -0.0007945800000000 ] - [ 0.0000524900000000, 0.0000517800000000, 0.0002230400000000 ] - [ 0.0001927400000000, -0.0000784800000000, 0.0001707800000000 ] - [ -0.0027110000000000, 0.0019930700000000, 0.0012463900000000 ] - [ -0.0014745100000000, 0.0009142600000000, -0.0031665500000000 ] - [ -0.0000009300000000, -0.0002049500000000, -0.0000570600000000 ] - [ -0.0003926600000000, 0.0000805400000000, -0.0002498000000000 ] - [ 0.0182012800000000, 0.0086729600000000, -0.0024813600000000 ] - [ -0.0002046600000000, 0.0000525600000000, -0.0001892300000000 ] - [ 0.0001709100000000, -0.0000716500000000, -0.0001774000000000 ] - [ -0.0002177600000000, 0.0000471400000000, 0.0001155800000000 ] - [ -0.0008843500000000, -0.0004476900000000, 0.0001168600000000 ] - [ 0.0007706600000000, 0.0004249900000000, 0.0006938300000000 ] - [ 0.0000959900000000, 0.0001214600000000, 0.0002198600000000 ] - [ 0.0003263900000000, -0.0001869400000000, -0.0000331000000000 ] - [ 0.0004238600000000, 0.0003920000000000, -0.0005031900000000 ] - [ 0.0001568400000000, 0.0002067400000000, -0.0002145400000000 ] - [ -0.0000612800000000, 0.0000086500000000, 0.0006270300000000 ] - [ 0.0000970600000000, 0.0002053800000000, -0.0001588000000000 ] - [ -0.0003970900000000, -0.0001209900000000, -0.0000536600000000 ] - [ -0.0003632900000000, 0.0000697500000000, 0.0002052200000000 ] - [ -0.0000479200000000, -0.0001762000000000, 0.0001033200000000 ] - [ -0.0000645300000000, 0.0000785200000000, 0.0004251300000000 ] - [ -0.0003074000000000, 0.0001857100000000, -0.0000375900000000 ] - [ -0.0000022700000000, 0.0003025300000000, -0.0002676900000000 ] - [ -0.0000945200000000, -0.0001194800000000, 0.0002205100000000 ] - [ 0.0001629800000000, 0.0002058900000000, -0.0000903900000000 ] - [ -0.0000009200000000, 0.0000014000000000, -0.0002005400000000 ] - [ 0.0003097400000000, -0.0001834600000000, -0.0000311000000000 ] - [ -0.0003528100000000, -0.0005211100000000, -0.0006642200000000 ] - [ -0.0001613900000000, -0.0002064400000000, -0.0000904300000000 ] - [ 0.0000533700000000, -0.0002821100000000, -0.0002328900000000 ] - [ 0.0001777300000000, 0.0003202400000000, -0.0000150000000000 ] - [ -0.0002074100000000, 0.0001649600000000, 0.0000620700000000 ] - [ 0.0002068200000000, -0.0000508300000000, -0.0001892000000000 ] - [ -0.0001344300000000, -0.0001402600000000, -0.0002499600000000 ] - [ 0.0001249900000000, -0.0000984800000000, -0.0002534400000000 ] - [ -0.0000749700000000, -0.0001018200000000, -0.0001138700000000 ] - [ 0.0000209900000000, -0.0000001700000000, 0.0001236300000000 ] - [ 0.0000473600000000, 0.0001770900000000, 0.0001037900000000 ] - [ 0.0000486400000000, 0.0002087500000000, 0.0001516000000000 ] - [ 0.0005108500000000, 0.0000877700000000, -0.0000300200000000 ] - [ -0.0000455800000000, -0.0002092500000000, 0.0001531500000000 ] - [ 0.0000005200000000, -0.0000007500000000, 0.0001807100000000 ] - [ 0.0002080000000000, -0.0001673000000000, 0.0000620500000000 ] - [ 0.0002285500000000, -0.0000942400000000, 0.0001816500000000 ] - [ 0.0003715300000000, 0.0000895500000000, 0.0003028300000000 ] - [ -0.0001771200000000, -0.0003225600000000, -0.0000135000000000 ] - [ -0.0001691400000000, 0.0000702700000000, -0.0001759400000000 ] - [ -0.0001615600000000, -0.0001854300000000, -0.0001090400000000 ] - [ -0.0003162600000000, 0.0001902800000000, -0.0000314500000000 ] - [ -0.0001224300000000, 0.0000987200000000, -0.0002526200000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000010300000000, 0.0000128800000000, -0.0001509700000000 ] - [ 0.0007869200000000, 0.0005364000000000, -0.0002623800000000 ] - [ 0.0002777500000000, 0.0006355800000000, 0.0005996500000000 ] - [ 0.0001706400000000, 0.0003218800000000, -0.0004569600000000 ] - [ 0.0017505300000000, 0.0000060500000000, -0.0031288300000000 ] - [ 0.0000007700000000, -0.0000044000000000, 0.0000166600000000 ] - [ -0.0000085200000000, -0.0000096600000000, -0.0001098000000000 ] - [ 0.0000185600000000, -0.0000176600000000, -0.0000809100000000 ] - [ -0.0000326000000000, -0.0002883200000000, -0.0007178400000000 ] - [ -0.0000006700000000, -0.0000046200000000, -0.0004305200000000 ] - [ 0.0000503300000000, -0.0002538000000000, 0.0008089800000000 ] - [ -0.0039003800000000, 0.0002836400000000, -0.0008876400000000 ] - [ 0.0000026300000000, 0.0000025200000000, -0.0004432800000000 ] - [ -0.0000036100000000, 0.0004024100000000, 0.0002128200000000 ] - [ -0.0000042600000000, 0.0000088000000000, 0.0003927700000000 ] - [ 0.0000006700000000, 0.0000032600000000, 0.0003833100000000 ] - [ 0.0026797800000000, -0.0000989900000000, -0.0014269200000000 ] - [ -0.0003827400000000, -0.0000265800000000, -0.0002190400000000 ] - [ -0.0121646500000000, -0.0007438600000000, -0.0015644300000000 ] - [ 0.0116398900000000, -0.0040856500000000, -0.0022952600000000 ] - [ 0.0003516900000000, 0.0000738600000000, -0.0003807100000000 ] - [ -0.0000672900000000, -0.0004347800000000, 0.0001185500000000 ] - [ 0.0000628400000000, 0.0002930400000000, 0.0003027400000000 ] - [ -0.0152560400000000, -0.0011371900000000, -0.0008563100000000 ] - [ -0.0002954900000000, -0.0000775400000000, 0.0002630500000000 ] - [ 0.0000930900000000, 0.0000335400000000, 0.0004019400000000 ] - [ -0.0000638200000000, 0.0002952900000000, -0.0004159500000000 ] - [ 0.0000644300000000, -0.0002919500000000, -0.0004218100000000 ] - [ -0.0001343300000000, 0.0000115300000000, -0.0002072600000000 ] - [ 0.0005394800000000, 0.0000019300000000, 0.0001511000000000 ] - [ -0.0006861800000000, 0.0001617500000000, 0.0000878500000000 ] - [ 0.0002970500000000, 0.0000774200000000, 0.0002667700000000 ] - [ 0.0460222300000000, 0.0132222800000000, 0.0089434700000000 ] - [ -0.0000859900000000, -0.0001297100000000, 0.0001093900000000 ] - [ -0.0002993900000000, 0.0000355600000000, 0.0000995900000000 ] - [ -0.0001867300000000, -0.0003225100000000, 0.0000143900000000 ] - [ 0.0001898900000000, 0.0003093200000000, -0.0000043100000000 ] - [ -0.0006866400000000, 0.0001545000000000, 0.0004369900000000 ] - [ 0.0002670400000000, -0.0002129600000000, 0.0000700600000000 ] - [ 0.0000424500000000, 0.0001767300000000, -0.0000884700000000 ] - [ 0.0001556900000000, 0.0001884100000000, -0.0003118900000000 ] - [ 0.0001066200000000, -0.0000963500000000, 0.0002275200000000 ] - [ 0.0000955300000000, 0.0002295000000000, -0.0001736600000000 ] - [ -0.0002214100000000, -0.0001905200000000, 0.0001177400000000 ] - [ -0.0002124800000000, 0.0000565900000000, 0.0001855000000000 ] - [ -0.0031927100000000, -0.0078430700000000, 0.0024273000000000 ] - [ -0.0001006900000000, 0.0000946200000000, 0.0002558500000000 ] - [ -0.0009486700000000, 0.0004521600000000, 0.0000956000000000 ] - [ -0.0001809500000000, 0.0001676300000000, -0.0000199800000000 ] - [ 0.0072663500000000, 0.0015598200000000, 0.0022577000000000 ] - [ -0.0012713200000000, 0.0000430000000000, -0.0002002800000000 ] - [ -0.0114440000000000, -0.0002162500000000, -0.0053848300000000 ] - [ -0.0008989600000000, -0.0002305200000000, -0.0022682300000000 ] - [ -0.0000526900000000, -0.0001794300000000, -0.0001073000000000 ] - [ 0.0005323300000000, 0.0047968500000000, -0.0038815400000000 ] - [ 0.0001682200000000, -0.0002073700000000, -0.0000321800000000 ] - [ -0.0004689000000000, 0.0002663100000000, -0.0001072800000000 ] - [ -0.0011928800000000, -0.0001606400000000, 0.0002617500000000 ] - [ -0.0013439500000000, 0.0004195500000000, 0.0001653100000000 ] - [ -0.0001355500000000, -0.0001002400000000, -0.0002439600000000 ] - [ -0.0005104400000000, 0.0087886500000000, 0.0011132200000000 ] - [ -0.0000143000000000, -0.0000309800000000, -0.0001955100000000 ] - [ -0.0000241700000000, 0.0000307100000000, 0.0002188400000000 ] - [ -0.0022925100000000, 0.0006239300000000, -0.0005153600000000 ] - [ -0.0010772000000000, 0.0002857100000000, 0.0012493900000000 ] - [ 0.0002313200000000, 0.0001772500000000, 0.0001044000000000 ] - [ 0.0016068000000000, -0.0002805100000000, 0.0002053900000000 ] - [ -0.0011231800000000, -0.0016216400000000, 0.0002516800000000 ] - [ -0.0001780200000000, -0.0041106600000000, 0.0009432200000000 ] - [ 0.0003018500000000, -0.0001702600000000, 0.0000517700000000 ] - [ 0.0002223200000000, -0.0000213100000000, 0.0001746600000000 ] - [ 0.0023323100000000, -0.0026611800000000, -0.0012352400000000 ] - [ 0.0011269900000000, -0.0007995800000000, 0.0028934000000000 ] - [ -0.0000982000000000, -0.0002099800000000, -0.0002859500000000 ] - [ -0.0002350000000000, 0.0002825000000000, 0.0002818800000000 ] - [ -0.0180521100000000, -0.0082293700000000, 0.0019835700000000 ] - [ -0.0002096500000000, 0.0000473800000000, -0.0001546200000000 ] - [ 0.0001830400000000, -0.0000450700000000, -0.0000943300000000 ] - [ -0.0001348500000000, 0.0000701000000000, 0.0001601300000000 ] - [ 0.0005206500000000, -0.0001744000000000, -0.0001519000000000 ] - [ -0.0004056600000000, 0.0002056300000000, -0.0007127800000000 ] - [ 0.0000996600000000, 0.0001226100000000, 0.0002549800000000 ] - [ 0.0002994500000000, -0.0001789200000000, 0.0000613900000000 ] - [ -0.0003044900000000, -0.0000408200000000, 0.0002287400000000 ] - [ 0.0000398500000000, 0.0000380100000000, -0.0002585200000000 ] - [ 0.0003045100000000, -0.0002043300000000, -0.0001542400000000 ] - [ 0.0000025700000000, 0.0002104200000000, -0.0001841200000000 ] - [ 0.0000678300000000, -0.0002910900000000, 0.0002067900000000 ] - [ -0.0000512400000000, 0.0000311900000000, 0.0001364300000000 ] - [ -0.0000711000000000, -0.0001767900000000, 0.0001718500000000 ] - [ -0.0001810400000000, 0.0001167900000000, 0.0000488400000000 ] - [ -0.0003184400000000, 0.0001797100000000, 0.0000134600000000 ] - [ -0.0004095400000000, 0.0000276000000000, 0.0001187100000000 ] - [ -0.0001011700000000, -0.0001249300000000, 0.0002546200000000 ] - [ 0.0001698200000000, 0.0002055900000000, -0.0000607800000000 ] - [ 0.0000010700000000, -0.0000012700000000, -0.0001819400000000 ] - [ 0.0003183800000000, -0.0001803000000000, 0.0000044900000000 ] - [ 0.0002391200000000, 0.0001687900000000, 0.0003889200000000 ] - [ -0.0001694300000000, -0.0002053500000000, -0.0000608700000000 ] - [ 0.0003596000000000, -0.0000510800000000, 0.0000818700000000 ] - [ 0.0001873500000000, 0.0003046000000000, 0.0000437100000000 ] - [ -0.0002037700000000, 0.0001657500000000, 0.0000906400000000 ] - [ 0.0002093600000000, -0.0000495800000000, -0.0001536700000000 ] - [ -0.0000597900000000, -0.0001030700000000, -0.0002232500000000 ] - [ 0.0001203200000000, -0.0000969400000000, -0.0002201300000000 ] - [ 0.0000740500000000, 0.0001002400000000, -0.0002682900000000 ] - [ -0.0000198700000000, 0.0000000400000000, 0.0002598800000000 ] - [ 0.0000704300000000, 0.0001766800000000, 0.0001707600000000 ] - [ 0.0000520200000000, 0.0002059200000000, 0.0001932100000000 ] - [ -0.0001798400000000, 0.0003242400000000, 0.0001841400000000 ] - [ -0.0000539900000000, -0.0002064500000000, 0.0001919000000000 ] - [ -0.0000000600000000, 0.0000005300000000, 0.0002024200000000 ] - [ 0.0002037700000000, -0.0001643600000000, 0.0000900200000000 ] - [ 0.0001255500000000, -0.0000259200000000, 0.0000955000000000 ] - [ 0.0000434000000000, -0.0001887300000000, 0.0000422700000000 ] - [ -0.0001882600000000, -0.0003053500000000, 0.0000407000000000 ] - [ -0.0001839400000000, 0.0000481700000000, -0.0000962500000000 ] - [ 0.0000615000000000, -0.0002292900000000, -0.0002333900000000 ] - [ -0.0003104300000000, 0.0001734800000000, 0.0000607100000000 ] - [ -0.0001210300000000, 0.0000972200000000, -0.0002209700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000070200000000, -0.0000415300000000, 0.0000249700000000 ] - [ 0.0015036400000000, -0.0051421500000000, -0.0004067500000000 ] - [ 0.0005499600000000, -0.0034380000000000, 0.0002234100000000 ] - [ -0.0006410000000000, -0.0010820400000000, 0.0010977500000000 ] - [ -0.0010992900000000, 0.0024692000000000, 0.0016009400000000 ] - [ -0.0000027100000000, 0.0000140000000000, 0.0001328900000000 ] - [ 0.0000180300000000, 0.0000412000000000, -0.0000033800000000 ] - [ -0.0000199800000000, 0.0001181100000000, 0.0001955300000000 ] - [ 0.0002591600000000, 0.0009016100000000, -0.0005314400000000 ] - [ 0.0000007500000000, 0.0000142900000000, -0.0003868700000000 ] - [ -0.0003355300000000, 0.0008770000000000, -0.0001946900000000 ] - [ -0.0004062900000000, 0.0035342800000000, -0.0002429200000000 ] - [ 0.0000062500000000, -0.0000254500000000, -0.0003917500000000 ] - [ -0.0007799000000000, -0.0016095600000000, -0.0012779700000000 ] - [ -0.0000067100000000, -0.0000418900000000, 0.0004220100000000 ] - [ -0.0000039300000000, -0.0000101700000000, 0.0004333000000000 ] - [ 0.0036241800000000, -0.0063949500000000, -0.0022412700000000 ] - [ -0.0001498700000000, -0.0003545700000000, -0.0006845700000000 ] - [ 0.0008181600000000, 0.0180580100000000, 0.0008698500000000 ] - [ -0.0059898300000000, 0.0066097900000000, 0.0010443800000000 ] - [ 0.0002079900000000, 0.0001624400000000, -0.0001138900000000 ] - [ 0.0002686600000000, 0.0001576700000000, 0.0006785800000000 ] - [ -0.0002467000000000, 0.0003277800000000, 0.0001588200000000 ] - [ 0.0030566000000000, 0.0121738800000000, 0.0027752300000000 ] - [ -0.0002925700000000, -0.0000636000000000, 0.0004177600000000 ] - [ -0.0007327300000000, 0.0003566100000000, -0.0008628600000000 ] - [ -0.0000776700000000, 0.0002859400000000, -0.0002760200000000 ] - [ 0.0000771100000000, -0.0003060900000000, -0.0002635900000000 ] - [ 0.0005539800000000, -0.0006172000000000, 0.0009883900000000 ] - [ 0.0000842700000000, -0.0008819100000000, 0.0006800700000000 ] - [ 0.0001186900000000, 0.0000111900000000, -0.0009198300000000 ] - [ 0.0002894200000000, 0.0000680500000000, 0.0004282500000000 ] - [ -0.0134209100000000, -0.0818820400000000, 0.0005300200000000 ] - [ 0.0002427200000000, 0.0009429200000000, 0.0005525900000000 ] - [ -0.0000650400000000, 0.0000374800000000, 0.0000017200000000 ] - [ -0.0001786100000000, -0.0002883800000000, -0.0000666200000000 ] - [ 0.0001708200000000, 0.0003366100000000, -0.0000026300000000 ] - [ 0.0000371200000000, -0.0009652500000000, 0.0002601700000000 ] - [ 0.0002905000000000, -0.0001229400000000, 0.0001803900000000 ] - [ 0.0000829400000000, 0.0001687300000000, -0.0001980800000000 ] - [ 0.0000024400000000, -0.0000318200000000, 0.0000710100000000 ] - [ 0.0001313200000000, -0.0000904300000000, 0.0002831200000000 ] - [ 0.0000027500000000, 0.0000954500000000, -0.0002499300000000 ] - [ -0.0000984000000000, -0.0002421200000000, -0.0000102700000000 ] - [ -0.0002143600000000, -0.0000050900000000, 0.0001582200000000 ] - [ 0.0085251500000000, 0.0096882300000000, -0.0051339100000000 ] - [ -0.0001392600000000, 0.0000898400000000, 0.0001934800000000 ] - [ -0.0000472700000000, -0.0004139800000000, -0.0004145300000000 ] - [ -0.0002387400000000, 0.0001459100000000, -0.0001776200000000 ] - [ -0.0017791800000000, -0.0116104400000000, 0.0005997200000000 ] - [ 0.0007587700000000, 0.0008570000000000, -0.0000161800000000 ] - [ 0.0077702400000000, -0.0047461700000000, 0.0011542600000000 ] - [ 0.0040755400000000, -0.0003919000000000, 0.0079948800000000 ] - [ -0.0000514500000000, -0.0001628800000000, -0.0001424600000000 ] - [ -0.0094550600000000, 0.0073269700000000, -0.0054134800000000 ] - [ 0.0002838300000000, -0.0000174700000000, -0.0001484500000000 ] - [ -0.0002068900000000, 0.0017270900000000, -0.0004012900000000 ] - [ -0.0000737000000000, 0.0004765300000000, -0.0000715700000000 ] - [ -0.0002713500000000, -0.0016210800000000, 0.0001085800000000 ] - [ -0.0000627400000000, -0.0002481100000000, -0.0002232600000000 ] - [ -0.0127669800000000, 0.0167999600000000, 0.0012460000000000 ] - [ 0.0000536700000000, 0.0001054600000000, -0.0002025200000000 ] - [ 0.0000649400000000, -0.0000931300000000, 0.0001699400000000 ] - [ 0.0002524800000000, -0.0005694100000000, 0.0004678000000000 ] - [ 0.0030791000000000, -0.0014655200000000, -0.0013317200000000 ] - [ 0.0000553000000000, 0.0002873900000000, 0.0000384500000000 ] - [ -0.0030554000000000, 0.0009138800000000, 0.0020998400000000 ] - [ 0.0051551700000000, 0.0093283900000000, 0.0010424000000000 ] - [ 0.0007283200000000, 0.0104712700000000, -0.0016124900000000 ] - [ 0.0000424400000000, 0.0003850400000000, 0.0001847900000000 ] - [ 0.0001791400000000, -0.0001062500000000, 0.0002088800000000 ] - [ 0.0002542900000000, 0.0149792800000000, 0.0050222200000000 ] - [ -0.0029193200000000, 0.0027956500000000, -0.0079097400000000 ] - [ 0.0000385400000000, -0.0001602400000000, 0.0001056800000000 ] - [ -0.0004345300000000, -0.0001254600000000, -0.0004546200000000 ] - [ 0.0127349400000000, 0.0000893600000000, -0.0008433000000000 ] - [ -0.0002047100000000, 0.0000555100000000, -0.0001914100000000 ] - [ 0.0001757300000000, -0.0000815900000000, -0.0001723900000000 ] - [ -0.0001591900000000, -0.0000484700000000, -0.0000364400000000 ] - [ -0.0004544800000000, 0.0000456000000000, -0.0019403800000000 ] - [ 0.0003862600000000, -0.0000064600000000, 0.0001851800000000 ] - [ 0.0000980800000000, 0.0001262100000000, 0.0002266200000000 ] - [ 0.0002514500000000, -0.0002212200000000, 0.0001118200000000 ] - [ 0.0002697600000000, 0.0005562900000000, -0.0004654400000000 ] - [ 0.0001396100000000, 0.0002252800000000, -0.0002112800000000 ] - [ 0.0002799700000000, -0.0001365900000000, 0.0009616300000000 ] - [ -0.0000408000000000, 0.0002566900000000, -0.0002621800000000 ] - [ -0.0000868700000000, -0.0001470100000000, -0.0001393400000000 ] - [ -0.0001881200000000, 0.0006566100000000, 0.0003605900000000 ] - [ -0.0000476100000000, -0.0001773600000000, 0.0000967500000000 ] - [ -0.0002463400000000, 0.0003287000000000, 0.0000934400000000 ] - [ -0.0003019900000000, 0.0001942200000000, -0.0000534300000000 ] - [ -0.0001402300000000, 0.0002084800000000, -0.0001917200000000 ] - [ -0.0000963300000000, -0.0001155100000000, 0.0002187800000000 ] - [ 0.0001659300000000, 0.0002030400000000, -0.0000923300000000 ] - [ -0.0000037800000000, 0.0000045800000000, -0.0002021900000000 ] - [ 0.0003093100000000, -0.0001859100000000, -0.0000297400000000 ] - [ -0.0003983600000000, -0.0001301000000000, 0.0008799200000000 ] - [ -0.0001634500000000, -0.0002055100000000, -0.0000935700000000 ] - [ 0.0001194800000000, -0.0005606100000000, -0.0000806100000000 ] - [ 0.0001778300000000, 0.0003180700000000, -0.0000165800000000 ] - [ -0.0002066900000000, 0.0001645800000000, 0.0000583700000000 ] - [ 0.0002072700000000, -0.0000480400000000, -0.0001896800000000 ] - [ -0.0000207300000000, 0.0001635300000000, -0.0002314900000000 ] - [ 0.0001240300000000, -0.0000987600000000, -0.0002546800000000 ] - [ -0.0002039100000000, -0.0003438100000000, -0.0002759600000000 ] - [ -0.0002167500000000, 0.0002478400000000, 0.0002393200000000 ] - [ 0.0000444400000000, 0.0001793900000000, 0.0000999200000000 ] - [ 0.0000491700000000, 0.0002111800000000, 0.0001498900000000 ] - [ 0.0003196500000000, 0.0000534100000000, -0.0000043000000000 ] - [ -0.0000489500000000, -0.0002101100000000, 0.0001592500000000 ] - [ -0.0000023700000000, -0.0000049300000000, 0.0001801700000000 ] - [ 0.0002050100000000, -0.0001718000000000, 0.0000587200000000 ] - [ 0.0001921600000000, -0.0001182800000000, 0.0001767000000000 ] - [ 0.0003461200000000, 0.0001562900000000, 0.0003600900000000 ] - [ -0.0001778700000000, -0.0003237000000000, -0.0000127000000000 ] - [ -0.0001767100000000, 0.0000686900000000, -0.0001776700000000 ] - [ -0.0000023400000000, -0.0002527700000000, -0.0000107000000000 ] - [ -0.0003427000000000, 0.0002047500000000, -0.0000517300000000 ] - [ -0.0001224300000000, 0.0000993900000000, -0.0002529400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000072200000000, 0.0000418700000000, -0.0001663900000000 ] - [ -0.0014832600000000, 0.0051646500000000, 0.0005225500000000 ] - [ -0.0005302200000000, 0.0034506600000000, -0.0003657900000000 ] - [ 0.0006335800000000, 0.0010817900000000, -0.0009326500000000 ] - [ 0.0010544800000000, -0.0024947800000000, -0.0017190400000000 ] - [ 0.0000025500000000, -0.0000138500000000, 0.0000264000000000 ] - [ -0.0000175700000000, -0.0000411500000000, -0.0001377800000000 ] - [ 0.0000192000000000, -0.0001184200000000, -0.0000352700000000 ] - [ -0.0002540400000000, -0.0009052500000000, -0.0002900200000000 ] - [ -0.0000001500000000, -0.0000146100000000, -0.0004232400000000 ] - [ 0.0003365100000000, -0.0008850300000000, 0.0010085000000000 ] - [ 0.0004820500000000, -0.0035494900000000, 0.0011074900000000 ] - [ -0.0000070300000000, 0.0000261400000000, -0.0004192400000000 ] - [ 0.0007731000000000, 0.0016139800000000, 0.0004444000000000 ] - [ 0.0000078600000000, 0.0000417400000000, 0.0003956100000000 ] - [ 0.0000039500000000, 0.0000109000000000, 0.0003850300000000 ] - [ -0.0042477900000000, 0.0062023700000000, 0.0029218600000000 ] - [ -0.0004328600000000, 0.0002049600000000, 0.0000073900000000 ] - [ -0.0015161500000000, -0.0191067500000000, -0.0026614400000000 ] - [ 0.0061407300000000, -0.0071693300000000, -0.0018000400000000 ] - [ 0.0003758500000000, -0.0000126300000000, -0.0005685800000000 ] - [ -0.0001233000000000, -0.0007409100000000, 0.0000214600000000 ] - [ 0.0001015300000000, 0.0002532200000000, 0.0005446400000000 ] - [ -0.0019285700000000, -0.0106113200000000, -0.0030866200000000 ] - [ -0.0002906900000000, -0.0000837000000000, 0.0002866700000000 ] - [ 0.0001538900000000, -0.0004931300000000, 0.0001860300000000 ] - [ -0.0000695200000000, 0.0002978700000000, -0.0004043800000000 ] - [ 0.0000709700000000, -0.0002776100000000, -0.0004179700000000 ] - [ 0.0000332200000000, 0.0007462800000000, -0.0016579000000000 ] - [ 0.0000665400000000, 0.0002948500000000, 0.0000074300000000 ] - [ -0.0002690800000000, 0.0005846700000000, 0.0016201100000000 ] - [ 0.0002936400000000, 0.0000799700000000, 0.0002777300000000 ] - [ 0.0129422600000000, 0.0822477400000000, 0.0009445500000000 ] - [ 0.0001102700000000, -0.0010585700000000, -0.0008263000000000 ] - [ -0.0002882700000000, 0.0000760400000000, 0.0002646900000000 ] - [ -0.0001861300000000, -0.0003357800000000, 0.0000345500000000 ] - [ 0.0001960700000000, 0.0002892300000000, -0.0000312200000000 ] - [ 0.0001612500000000, 0.0012216900000000, 0.0002196500000000 ] - [ 0.0003371200000000, -0.0002405800000000, -0.0001593400000000 ] - [ 0.0000376500000000, 0.0001843200000000, -0.0000810400000000 ] - [ 0.0001952400000000, 0.0002787900000000, -0.0005487400000000 ] - [ 0.0001119700000000, -0.0001050100000000, 0.0001875100000000 ] - [ 0.0000978200000000, 0.0003198300000000, -0.0000970100000000 ] - [ -0.0002322000000000, -0.0001698700000000, 0.0001589400000000 ] - [ -0.0002014700000000, 0.0001054100000000, 0.0001830200000000 ] - [ -0.0088163100000000, -0.0101955700000000, 0.0055234500000000 ] - [ -0.0001045300000000, 0.0001053000000000, 0.0002774300000000 ] - [ -0.0005822500000000, 0.0007731900000000, 0.0003981200000000 ] - [ -0.0001723100000000, 0.0001846200000000, 0.0000228400000000 ] - [ 0.0015914700000000, 0.0113757100000000, 0.0001319500000000 ] - [ -0.0004297800000000, -0.0004426500000000, -0.0001301600000000 ] - [ -0.0077535400000000, 0.0047989600000000, -0.0014999800000000 ] - [ -0.0035034800000000, 0.0000452700000000, -0.0081385300000000 ] - [ -0.0000665900000000, -0.0001905300000000, -0.0001354700000000 ] - [ 0.0089765700000000, -0.0076614000000000, 0.0051814900000000 ] - [ 0.0001282000000000, -0.0003115200000000, -0.0000070900000000 ] - [ 0.0005799300000000, -0.0011043100000000, 0.0004407700000000 ] - [ -0.0003449500000000, -0.0001611300000000, 0.0002306700000000 ] - [ 0.0006833500000000, 0.0015393900000000, -0.0004386000000000 ] - [ -0.0001327800000000, 0.0000044800000000, -0.0002526900000000 ] - [ 0.0132719200000000, -0.0173149000000000, -0.0017222900000000 ] - [ -0.0000541700000000, -0.0001060700000000, -0.0001827100000000 ] - [ -0.0000646000000000, 0.0000935700000000, 0.0002109000000000 ] - [ -0.0001208700000000, 0.0009136200000000, -0.0001775000000000 ] - [ -0.0029532000000000, 0.0018540500000000, 0.0016791000000000 ] - [ 0.0002772000000000, 0.0001250500000000, 0.0001100300000000 ] - [ 0.0029767700000000, -0.0013212200000000, -0.0017604700000000 ] - [ -0.0051236500000000, -0.0092824700000000, -0.0006448400000000 ] - [ -0.0003175200000000, -0.0108358800000000, 0.0017817400000000 ] - [ 0.0003104000000000, -0.0005006000000000, 0.0000759500000000 ] - [ 0.0002365200000000, 0.0000078000000000, 0.0001316300000000 ] - [ -0.0005872100000000, -0.0152624300000000, -0.0048571300000000 ] - [ 0.0025238400000000, -0.0026530900000000, 0.0075520400000000 ] - [ -0.0001405400000000, -0.0002536000000000, -0.0004549900000000 ] - [ -0.0001941200000000, 0.0004862600000000, 0.0004807300000000 ] - [ -0.0129381100000000, 0.0000232000000000, 0.0003983700000000 ] - [ -0.0002100500000000, 0.0000447500000000, -0.0001571100000000 ] - [ 0.0001776900000000, -0.0000367400000000, -0.0001058300000000 ] - [ -0.0001931800000000, 0.0001633300000000, 0.0003024300000000 ] - [ 0.0000897700000000, -0.0006450000000000, 0.0018834000000000 ] - [ -0.0000245900000000, 0.0006293700000000, -0.0002206700000000 ] - [ 0.0000970700000000, 0.0001180100000000, 0.0002441800000000 ] - [ 0.0003758300000000, -0.0001446800000000, -0.0000901600000000 ] - [ -0.0001534500000000, -0.0001975300000000, 0.0002017300000000 ] - [ 0.0000560100000000, 0.0000172400000000, -0.0002650700000000 ] - [ -0.0000360200000000, -0.0000662500000000, -0.0004923500000000 ] - [ 0.0001382300000000, 0.0001608800000000, -0.0000843800000000 ] - [ -0.0002416100000000, -0.0002619000000000, 0.0002865400000000 ] - [ -0.0002268700000000, -0.0005528800000000, -0.0000118300000000 ] - [ -0.0000692300000000, -0.0001750300000000, 0.0001693600000000 ] - [ -0.0000019600000000, -0.0001286100000000, 0.0003816800000000 ] - [ -0.0003226800000000, 0.0001725200000000, 0.0000230800000000 ] - [ -0.0002695300000000, 0.0001284000000000, 0.0000363000000000 ] - [ -0.0000996500000000, -0.0001285500000000, 0.0002524100000000 ] - [ 0.0001654300000000, 0.0002087700000000, -0.0000627600000000 ] - [ 0.0000035900000000, -0.0000042200000000, -0.0001828000000000 ] - [ 0.0003169100000000, -0.0001786000000000, -0.0000031100000000 ] - [ 0.0002839200000000, -0.0002376100000000, -0.0011543700000000 ] - [ -0.0001667700000000, -0.0002060300000000, -0.0000616300000000 ] - [ 0.0002931500000000, 0.0002237400000000, -0.0000769500000000 ] - [ 0.0001861100000000, 0.0003090600000000, 0.0000381100000000 ] - [ -0.0002051800000000, 0.0001654000000000, 0.0000903300000000 ] - [ 0.0002085700000000, -0.0000522000000000, -0.0001578300000000 ] - [ -0.0001735700000000, -0.0004051800000000, -0.0002443400000000 ] - [ 0.0001207800000000, -0.0000964300000000, -0.0002233300000000 ] - [ 0.0002021600000000, 0.0003430600000000, -0.0001111000000000 ] - [ 0.0002188100000000, -0.0002493100000000, 0.0001427200000000 ] - [ 0.0000704300000000, 0.0001743500000000, 0.0001655000000000 ] - [ 0.0000510500000000, 0.0002041700000000, 0.0001907500000000 ] - [ 0.0000102800000000, 0.0003568600000000, 0.0001525800000000 ] - [ -0.0000508700000000, -0.0002056700000000, 0.0001816900000000 ] - [ 0.0000024600000000, 0.0000049900000000, 0.0001998300000000 ] - [ 0.0002066700000000, -0.0001585900000000, 0.0000893500000000 ] - [ 0.0001609400000000, 0.0000010900000000, 0.0000906400000000 ] - [ 0.0000679100000000, -0.0002595400000000, -0.0000133300000000 ] - [ -0.0001871700000000, -0.0003058000000000, 0.0000328500000000 ] - [ -0.0001766700000000, 0.0000520700000000, -0.0001011700000000 ] - [ -0.0000973600000000, -0.0001626900000000, -0.0003366100000000 ] - [ -0.0002854900000000, 0.0001597600000000, 0.0000754200000000 ] - [ -0.0001213000000000, 0.0000969300000000, -0.0002250900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000312000000000, 0.0000189300000000, -0.0012865500000000 ] - [ 0.0004861800000000, -0.0005597500000000, 0.0036292900000000 ] - [ -0.0011880400000000, 0.0000076700000000, -0.0002696300000000 ] - [ 0.0004830500000000, 0.0002830700000000, -0.0008277600000000 ] - [ 0.0040459700000000, 0.0011005700000000, -0.0018494100000000 ] - [ 0.0000119100000000, -0.0000093000000000, -0.0011586600000000 ] - [ -0.0000375200000000, -0.0000096800000000, -0.0013372200000000 ] - [ 0.0001272000000000, 0.0000245400000000, -0.0011885600000000 ] - [ 0.0013140000000000, -0.0004224500000000, -0.0013615000000000 ] - [ -0.0000126800000000, -0.0000024800000000, -0.0009941400000000 ] - [ -0.0007420800000000, -0.0000398100000000, -0.0002299100000000 ] - [ -0.0006032800000000, 0.0001617600000000, 0.0032418100000000 ] - [ 0.0000236000000000, -0.0000112000000000, -0.0009653900000000 ] - [ -0.0003653400000000, -0.0003526100000000, 0.0005455600000000 ] - [ -0.0000327200000000, 0.0000013800000000, -0.0001664200000000 ] - [ -0.0000058100000000, 0.0000012400000000, -0.0001735300000000 ] - [ 0.0010418200000000, 0.0010875200000000, 0.0048303300000000 ] - [ -0.0004043800000000, -0.0002509300000000, -0.0019869100000000 ] - [ 0.0045395900000000, 0.0116353000000000, 0.0332734800000000 ] - [ -0.0007280400000000, 0.0002072900000000, 0.0056460800000000 ] - [ 0.0001288600000000, 0.0001419600000000, -0.0017286900000000 ] - [ -0.0000015400000000, -0.0002387900000000, -0.0018791000000000 ] - [ -0.0000401600000000, 0.0002259800000000, -0.0011265700000000 ] - [ -0.0020984400000000, -0.0094595700000000, 0.0301973800000000 ] - [ -0.0002952600000000, -0.0001167600000000, -0.0013218700000000 ] - [ -0.0009605200000000, -0.0006583800000000, -0.0018165500000000 ] - [ -0.0000369100000000, 0.0002753200000000, -0.0019845000000000 ] - [ 0.0000400300000000, -0.0002776600000000, -0.0020079500000000 ] - [ -0.0002580400000000, 0.0013408100000000, -0.0033279000000000 ] - [ -0.0000934600000000, -0.0000150300000000, 0.0001225500000000 ] - [ 0.0002443500000000, -0.0004939200000000, -0.0013432200000000 ] - [ 0.0003011800000000, 0.0001199700000000, -0.0012917100000000 ] - [ -0.0094453700000000, -0.0000953600000000, -0.0842296700000000 ] - [ 0.0000768400000000, -0.0002844300000000, -0.0006395200000000 ] - [ -0.0001910600000000, 0.0001923600000000, 0.0005463500000000 ] - [ -0.0001040100000000, -0.0004868500000000, 0.0005882900000000 ] - [ 0.0001030300000000, 0.0004953700000000, 0.0006144600000000 ] - [ -0.0001295700000000, 0.0001428500000000, -0.0004435600000000 ] - [ 0.0000608900000000, -0.0001849000000000, 0.0004947700000000 ] - [ -0.0002027800000000, 0.0001473000000000, 0.0006478000000000 ] - [ 0.0001636100000000, 0.0002364800000000, 0.0003394000000000 ] - [ 0.0001541500000000, -0.0001080500000000, 0.0005833600000000 ] - [ 0.0002121900000000, 0.0001459200000000, 0.0002644000000000 ] - [ -0.0002134500000000, -0.0002261300000000, 0.0003813300000000 ] - [ -0.0001946500000000, 0.0000621900000000, 0.0005298400000000 ] - [ -0.0016811500000000, -0.0056268200000000, -0.0050839000000000 ] - [ -0.0000449700000000, 0.0000752400000000, 0.0006188700000000 ] - [ 0.0003075000000000, 0.0002754200000000, -0.0008145200000000 ] - [ -0.0002290100000000, 0.0000583000000000, 0.0002816900000000 ] - [ -0.0002318600000000, 0.0004169000000000, 0.0376042200000000 ] - [ 0.0003884300000000, 0.0002617300000000, -0.0008919100000000 ] - [ 0.0051528300000000, -0.0002517000000000, -0.0006936600000000 ] - [ 0.0010845200000000, 0.0001126700000000, 0.0010228200000000 ] - [ 0.0001475700000000, -0.0001584200000000, 0.0005680100000000 ] - [ 0.0035935100000000, -0.0038446300000000, -0.0006064400000000 ] - [ 0.0002088200000000, -0.0001632400000000, 0.0002246600000000 ] - [ -0.0000891300000000, 0.0006403200000000, -0.0017143100000000 ] - [ -0.0001998800000000, 0.0003009400000000, -0.0008368500000000 ] - [ 0.0005445000000000, -0.0003223500000000, -0.0017883300000000 ] - [ -0.0000803700000000, -0.0001264700000000, 0.0000421300000000 ] - [ 0.0001396200000000, -0.0013598100000000, -0.0052028700000000 ] - [ 0.0000490800000000, 0.0000255400000000, -0.0000005800000000 ] - [ -0.0001245600000000, 0.0000847200000000, 0.0004426700000000 ] - [ -0.0013435900000000, 0.0002759400000000, -0.0025946700000000 ] - [ -0.0018797400000000, 0.0001743700000000, -0.0004823700000000 ] - [ 0.0001257200000000, 0.0002280800000000, 0.0003919800000000 ] - [ -0.0015557800000000, 0.0008742400000000, -0.0004824800000000 ] - [ -0.0028381100000000, -0.0036553600000000, -0.0009205500000000 ] - [ 0.0005573600000000, 0.0046918500000000, -0.0021396200000000 ] - [ 0.0002597200000000, -0.0001887900000000, 0.0007329900000000 ] - [ 0.0002054600000000, -0.0000115000000000, 0.0006090200000000 ] - [ 0.0011802200000000, 0.0040156000000000, -0.0053326800000000 ] - [ 0.0001508300000000, -0.0004672800000000, 0.0012214900000000 ] - [ 0.0000389400000000, -0.0001950600000000, 0.0001499600000000 ] - [ -0.0001987500000000, 0.0000930100000000, 0.0012178800000000 ] - [ 0.0005556100000000, 0.0010186200000000, -0.0052880400000000 ] - [ -0.0002246600000000, 0.0000325200000000, 0.0002092200000000 ] - [ 0.0001574200000000, 0.0001753000000000, 0.0006040800000000 ] - [ -0.0002345200000000, 0.0003610700000000, 0.0010091200000000 ] - [ 0.0000768900000000, -0.0025957500000000, 0.0032984400000000 ] - [ 0.0005133400000000, 0.0007005400000000, 0.0003797400000000 ] - [ 0.0001054700000000, 0.0001281200000000, 0.0006007100000000 ] - [ 0.0000898600000000, -0.0002214300000000, 0.0006593100000000 ] - [ 0.0000808600000000, -0.0002705200000000, -0.0007292200000000 ] - [ 0.0001402700000000, 0.0002313900000000, -0.0000147000000000 ] - [ 0.0003662200000000, 0.0003229500000000, 0.0008649400000000 ] - [ 0.0003320300000000, 0.0000925200000000, 0.0001485500000000 ] - [ -0.0004700900000000, -0.0003096200000000, 0.0005217200000000 ] - [ -0.0002424400000000, -0.0001375600000000, 0.0001143800000000 ] - [ -0.0002878600000000, -0.0001903700000000, 0.0008629100000000 ] - [ 0.0003119400000000, -0.0002160200000000, 0.0002275600000000 ] - [ -0.0004933100000000, 0.0000923900000000, 0.0006227800000000 ] - [ -0.0003135600000000, -0.0001788100000000, 0.0002558500000000 ] - [ -0.0001077000000000, -0.0001281200000000, 0.0005885600000000 ] - [ 0.0001769500000000, 0.0002158200000000, 0.0002646500000000 ] - [ 0.0000028300000000, -0.0000019100000000, 0.0000292700000000 ] - [ 0.0004992000000000, -0.0000926900000000, 0.0006032200000000 ] - [ -0.0004731200000000, 0.0008704100000000, 0.0003010800000000 ] - [ -0.0001739400000000, -0.0002161900000000, 0.0002627800000000 ] - [ 0.0000937500000000, 0.0000883400000000, 0.0004371200000000 ] - [ 0.0002679800000000, 0.0001285400000000, 0.0006490700000000 ] - [ -0.0001981100000000, 0.0001518400000000, 0.0004163400000000 ] - [ 0.0002255500000000, -0.0000341100000000, 0.0002158800000000 ] - [ -0.0001412400000000, -0.0002749800000000, 0.0000979200000000 ] - [ 0.0001161500000000, -0.0000872800000000, 0.0001254100000000 ] - [ 0.0002856000000000, 0.0001926700000000, 0.0001833100000000 ] - [ -0.0002610300000000, 0.0001838500000000, 0.0002978200000000 ] - [ 0.0002848600000000, 0.0001905900000000, 0.0008647000000000 ] - [ 0.0000611800000000, 0.0001878300000000, 0.0005536300000000 ] - [ 0.0001058100000000, 0.0002841400000000, 0.0003833000000000 ] - [ -0.0000704500000000, -0.0001870600000000, 0.0005537700000000 ] - [ -0.0000018600000000, -0.0000018200000000, 0.0004127000000000 ] - [ 0.0001989200000000, -0.0001500300000000, 0.0004145200000000 ] - [ 0.0002096100000000, -0.0002504500000000, 0.0008370000000000 ] - [ 0.0003384400000000, 0.0001377800000000, -0.0000210900000000 ] - [ -0.0002660500000000, -0.0001330400000000, 0.0006361100000000 ] - [ -0.0001644200000000, -0.0001758800000000, 0.0005865800000000 ] - [ 0.0000269900000000, -0.0002053900000000, 0.0002647700000000 ] - [ -0.0002244300000000, 0.0001986000000000, 0.0004851000000000 ] - [ -0.0001172600000000, 0.0000880100000000, 0.0001264300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000314200000000, -0.0000193800000000, 0.0011277200000000 ] - [ -0.0004855000000000, 0.0005590800000000, -0.0034532200000000 ] - [ 0.0011861300000000, -0.0000068800000000, 0.0001089100000000 ] - [ -0.0004820800000000, -0.0002837200000000, 0.0009659900000000 ] - [ -0.0040037000000000, -0.0010876400000000, 0.0016999900000000 ] - [ -0.0000122200000000, 0.0000093000000000, 0.0013011800000000 ] - [ 0.0000371200000000, 0.0000092100000000, 0.0011785000000000 ] - [ -0.0001255900000000, -0.0000245800000000, 0.0013305300000000 ] - [ -0.0013261300000000, 0.0004263500000000, 0.0005445700000000 ] - [ 0.0000132500000000, 0.0000020000000000, 0.0001760900000000 ] - [ 0.0007483800000000, 0.0000424800000000, 0.0010380700000000 ] - [ 0.0007525900000000, -0.0002142000000000, -0.0022831300000000 ] - [ -0.0000240100000000, 0.0000113400000000, 0.0001471300000000 ] - [ 0.0003646400000000, 0.0003497000000000, -0.0013456200000000 ] - [ 0.0000332000000000, -0.0000018500000000, 0.0009755600000000 ] - [ 0.0000057400000000, -0.0000009600000000, 0.0009826700000000 ] - [ -0.0016047400000000, -0.0012514600000000, -0.0041460500000000 ] - [ -0.0001775500000000, 0.0001065700000000, 0.0012797000000000 ] - [ -0.0050327800000000, -0.0119111600000000, -0.0343948400000000 ] - [ 0.0008788400000000, -0.0007843400000000, -0.0063429600000000 ] - [ 0.0004555400000000, 0.0000030900000000, 0.0010226800000000 ] - [ 0.0001495400000000, -0.0003456100000000, 0.0025658600000000 ] - [ -0.0001085000000000, 0.0003583700000000, 0.0018087700000000 ] - [ 0.0029333200000000, 0.0104318300000000, -0.0299217000000000 ] - [ -0.0002880000000000, -0.0000309000000000, 0.0020041300000000 ] - [ 0.0003693700000000, 0.0005056400000000, 0.0011158500000000 ] - [ -0.0001093300000000, 0.0003081400000000, 0.0012818200000000 ] - [ 0.0001068800000000, -0.0003064300000000, 0.0013036500000000 ] - [ 0.0008347100000000, -0.0011797200000000, 0.0026087200000000 ] - [ 0.0002392100000000, -0.0005651000000000, 0.0005746800000000 ] - [ -0.0003882800000000, 0.0010672700000000, 0.0020251900000000 ] - [ 0.0002819100000000, 0.0000277500000000, 0.0019757100000000 ] - [ 0.0090033100000000, 0.0003063400000000, 0.0859069900000000 ] - [ 0.0002771800000000, 0.0001692300000000, 0.0003699400000000 ] - [ -0.0001621700000000, -0.0000733500000000, -0.0002681000000000 ] - [ -0.0002593100000000, -0.0001395300000000, -0.0006133400000000 ] - [ 0.0002621400000000, 0.0001327300000000, -0.0006405700000000 ] - [ 0.0003260300000000, 0.0001031700000000, 0.0009187000000000 ] - [ 0.0005651100000000, -0.0001822100000000, -0.0004675200000000 ] - [ 0.0003209500000000, 0.0002057600000000, -0.0009197700000000 ] - [ 0.0000313400000000, 0.0000061800000000, -0.0008143600000000 ] - [ 0.0000899300000000, -0.0000880700000000, -0.0001084900000000 ] - [ -0.0001135200000000, 0.0002703500000000, -0.0006079000000000 ] - [ -0.0001167700000000, -0.0001852400000000, -0.0002285700000000 ] - [ -0.0002206100000000, 0.0000381900000000, -0.0001847800000000 ] - [ 0.0015641200000000, 0.0052774900000000, 0.0053107400000000 ] - [ -0.0002000600000000, 0.0001199900000000, -0.0001447900000000 ] - [ -0.0009334700000000, 0.0000883100000000, 0.0007945200000000 ] - [ -0.0001822400000000, 0.0002750000000000, -0.0004327400000000 ] - [ 0.0000536600000000, -0.0006810100000000, -0.0383228600000000 ] - [ -0.0000603200000000, 0.0001523400000000, 0.0007358200000000 ] - [ -0.0051439300000000, 0.0002491900000000, 0.0003286500000000 ] - [ -0.0004396300000000, -0.0004822900000000, -0.0010167100000000 ] - [ -0.0002627600000000, -0.0001954600000000, -0.0008377300000000 ] - [ -0.0039306000000000, 0.0034306400000000, 0.0004751300000000 ] - [ 0.0002029900000000, -0.0001674900000000, -0.0003756800000000 ] - [ 0.0004482700000000, -0.0000107100000000, 0.0017283700000000 ] - [ -0.0002142300000000, 0.0000245000000000, 0.0009867100000000 ] - [ -0.0001330000000000, 0.0002247000000000, 0.0014345500000000 ] - [ -0.0001143300000000, -0.0001176200000000, -0.0005146000000000 ] - [ 0.0000574800000000, 0.0012574300000000, 0.0047242000000000 ] - [ -0.0000490500000000, -0.0000253100000000, -0.0003817200000000 ] - [ 0.0001260800000000, -0.0000857600000000, -0.0000604500000000 ] - [ 0.0014520300000000, 0.0000783800000000, 0.0028425700000000 ] - [ 0.0019810000000000, 0.0002420300000000, 0.0008338800000000 ] - [ 0.0002057300000000, 0.0001833100000000, -0.0002387900000000 ] - [ 0.0014546900000000, -0.0012910300000000, 0.0008338100000000 ] - [ 0.0028568300000000, 0.0036787600000000, 0.0013024900000000 ] - [ -0.0001410300000000, -0.0050600400000000, 0.0022879900000000 ] - [ 0.0000931500000000, 0.0000680500000000, -0.0004546000000000 ] - [ 0.0002090500000000, -0.0000891600000000, -0.0002649200000000 ] - [ -0.0015503700000000, -0.0046541800000000, 0.0053203700000000 ] - [ -0.0004928800000000, 0.0005762800000000, -0.0014632500000000 ] - [ -0.0001391300000000, -0.0002201500000000, -0.0004914600000000 ] - [ -0.0004274900000000, 0.0002741300000000, -0.0011943100000000 ] - [ -0.0008920900000000, -0.0008670900000000, 0.0048073200000000 ] - [ -0.0001900300000000, 0.0000673300000000, -0.0005528900000000 ] - [ 0.0001956300000000, -0.0002909400000000, -0.0008740800000000 ] - [ -0.0001192100000000, -0.0002418800000000, -0.0007307300000000 ] - [ -0.0004358900000000, 0.0019369600000000, -0.0032854400000000 ] - [ -0.0001447100000000, -0.0000690300000000, -0.0004078400000000 ] - [ 0.0000894800000000, 0.0001159400000000, -0.0001264400000000 ] - [ 0.0005340600000000, -0.0001444100000000, -0.0006298100000000 ] - [ 0.0000401200000000, 0.0006193300000000, 0.0004433300000000 ] - [ 0.0000562000000000, 0.0000139400000000, -0.0004601600000000 ] - [ -0.0001185000000000, -0.0005139600000000, -0.0003882200000000 ] - [ -0.0002285400000000, 0.0003214500000000, -0.0004920300000000 ] - [ 0.0001356700000000, -0.0001031600000000, -0.0003682800000000 ] - [ -0.0001732000000000, 0.0002359100000000, 0.0002231800000000 ] - [ 0.0001678300000000, -0.0001624100000000, -0.0005871800000000 ] - [ -0.0005519900000000, 0.0004076800000000, 0.0002422300000000 ] - [ -0.0001336200000000, 0.0002726400000000, -0.0006461400000000 ] - [ -0.0000993900000000, 0.0005058300000000, -0.0004061900000000 ] - [ -0.0000883000000000, -0.0001162900000000, -0.0001141200000000 ] - [ 0.0001546000000000, 0.0001959100000000, -0.0004159900000000 ] - [ -0.0000030800000000, 0.0000019700000000, -0.0004121300000000 ] - [ 0.0001291100000000, -0.0002708000000000, -0.0006294900000000 ] - [ 0.0003501500000000, -0.0012124200000000, -0.0005768500000000 ] - [ -0.0001564800000000, -0.0001959000000000, -0.0004142200000000 ] - [ 0.0003165500000000, -0.0004180100000000, -0.0005862500000000 ] - [ 0.0000967600000000, 0.0004956600000000, -0.0006195700000000 ] - [ -0.0002136500000000, 0.0001780700000000, -0.0002639900000000 ] - [ 0.0001900500000000, -0.0000662000000000, -0.0005585100000000 ] - [ -0.0000540300000000, 0.0000292800000000, -0.0005710600000000 ] - [ 0.0001285900000000, -0.0001078300000000, -0.0005988100000000 ] - [ -0.0002819600000000, -0.0001903600000000, -0.0005644800000000 ] - [ 0.0002582100000000, -0.0001818400000000, 0.0000836400000000 ] - [ -0.0001669000000000, 0.0001629700000000, -0.0005895100000000 ] - [ 0.0000390400000000, 0.0002265700000000, -0.0002093300000000 ] - [ 0.0002231700000000, 0.0001282200000000, -0.0002314200000000 ] - [ -0.0000297500000000, -0.0002283800000000, -0.0002091800000000 ] - [ 0.0000017900000000, 0.0000015000000000, -0.0000305000000000 ] - [ 0.0002125000000000, -0.0001807600000000, -0.0002627900000000 ] - [ 0.0001441400000000, 0.0001304600000000, -0.0005605100000000 ] - [ 0.0000775100000000, -0.0002361700000000, 0.0003594000000000 ] - [ -0.0000999500000000, -0.0004941700000000, -0.0006077500000000 ] - [ -0.0001888300000000, 0.0002931900000000, -0.0008572800000000 ] - [ -0.0001259700000000, -0.0002092900000000, -0.0006065600000000 ] - [ -0.0004031900000000, 0.0001648700000000, -0.0004570300000000 ] - [ -0.0001266200000000, 0.0001075900000000, -0.0005999500000000 ]- atom: 34 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001018500000000, 0.0000395600000000, -0.0003569800000000 ] - [ -0.0004083400000000, 0.0003689800000000, -0.0015066300000000 ] - [ 0.0049505500000000, -0.0015079600000000, -0.0008913400000000 ] - [ 0.0066956300000000, 0.0025088900000000, 0.0058586900000000 ] - [ 0.0000173000000000, 0.0000379800000000, -0.0002326500000000 ] - [ 0.0000178200000000, -0.0000105900000000, 0.0000888000000000 ] - [ 0.0000007300000000, 0.0000008200000000, -0.0000293700000000 ] - [ 0.0000024700000000, 0.0000039400000000, 0.0001094500000000 ] - [ 0.0002612600000000, 0.0008277200000000, -0.0008155500000000 ] - [ -0.0000163900000000, -0.0000047200000000, -0.0003498600000000 ] - [ -0.0003910700000000, -0.0003758100000000, 0.0007317100000000 ] - [ -0.0000599700000000, 0.0001123400000000, 0.0005757600000000 ] - [ 0.0000005100000000, -0.0000007900000000, -0.0003878300000000 ] - [ -0.0000866200000000, -0.0000876500000000, 0.0000039100000000 ] - [ -0.0000004900000000, -0.0000014400000000, 0.0004298400000000 ] - [ -0.0000157700000000, 0.0000016900000000, 0.0004723000000000 ] - [ 0.0221770000000000, -0.0054565900000000, -0.0108752600000000 ] - [ -0.0017714500000000, -0.0002463900000000, 0.0008003800000000 ] - [ -0.0062141300000000, -0.0000646200000000, 0.0003924700000000 ] - [ 0.0024076800000000, 0.0024173800000000, -0.0022212700000000 ] - [ 0.0009464200000000, 0.0006615500000000, 0.0015497500000000 ] - [ -0.0008687800000000, -0.0010814200000000, 0.0001199800000000 ] - [ 0.0013162600000000, 0.0004507800000000, 0.0004875100000000 ] - [ -0.0036512900000000, -0.0031614200000000, -0.0001849600000000 ] - [ -0.0003056700000000, -0.0000734200000000, 0.0004095800000000 ] - [ -0.0002423900000000, -0.0000938600000000, -0.0002376600000000 ] - [ -0.0000540700000000, 0.0002959900000000, -0.0002894700000000 ] - [ 0.0000567600000000, -0.0002941200000000, -0.0002973500000000 ] - [ 0.0002052000000000, 0.0000874400000000, -0.0002129400000000 ] - [ 0.0002039000000000, -0.0002756100000000, 0.0004135300000000 ] - [ -0.0001851900000000, 0.0002519200000000, 0.0003240700000000 ] - [ 0.0002988300000000, 0.0000739900000000, 0.0004243200000000 ] - [ 0.0000563400000000, 0.0001139000000000, -0.0002699700000000 ] - [ -0.0508379300000000, 0.0044337600000000, 0.0037817600000000 ] - [ -0.0010847100000000, -0.0013832500000000, -0.0024559600000000 ] - [ -0.0003318400000000, -0.0002139400000000, -0.0002030900000000 ] - [ 0.0003269200000000, 0.0002412100000000, -0.0001359500000000 ] - [ -0.0023034700000000, 0.0000578600000000, 0.0014203100000000 ] - [ -0.0009324200000000, -0.0010268500000000, 0.0013818200000000 ] - [ 0.0000442100000000, 0.0002410300000000, -0.0000749700000000 ] - [ 0.0004301200000000, 0.0003119000000000, -0.0003030400000000 ] - [ -0.0000136500000000, -0.0000725400000000, 0.0000298500000000 ] - [ 0.0004272800000000, -0.0000104300000000, -0.0006186100000000 ] - [ -0.0012487400000000, 0.0002059100000000, 0.0003871500000000 ] - [ -0.0003330100000000, -0.0000852300000000, 0.0000885800000000 ] - [ 0.0004330000000000, 0.0001788500000000, 0.0000524700000000 ] - [ 0.0001746300000000, 0.0000592200000000, 0.0001448300000000 ] - [ -0.0009895400000000, -0.0009800900000000, 0.0007957900000000 ] - [ 0.0005617800000000, 0.0009054500000000, 0.0006981200000000 ] - [ 0.0005091500000000, -0.0005204200000000, 0.0003506100000000 ] - [ 0.0046477800000000, 0.0052522600000000, 0.0148072800000000 ] - [ 0.0005919700000000, -0.0000788500000000, 0.0000902600000000 ] - [ 0.0023066100000000, 0.0010170700000000, 0.0012386200000000 ] - [ -0.0000987600000000, -0.0002075600000000, -0.0001703200000000 ] - [ 0.0015533400000000, -0.0009083500000000, 0.0007756400000000 ] - [ -0.0002534700000000, -0.0003960000000000, 0.0000871200000000 ] - [ -0.0011247800000000, 0.0021703100000000, -0.0018023900000000 ] - [ -0.0005881700000000, -0.0032108100000000, 0.0025599200000000 ] - [ -0.0011038200000000, -0.0027890900000000, -0.0004992200000000 ] - [ -0.0003526400000000, -0.0003032300000000, -0.0004340300000000 ] - [ 0.0001353300000000, -0.0001476900000000, -0.0004740000000000 ] - [ 0.0001590500000000, 0.0000598400000000, -0.0004586400000000 ] - [ -0.0000955000000000, 0.0000404700000000, 0.0002678000000000 ] - [ 0.0000567800000000, -0.0001797200000000, 0.0006022900000000 ] - [ -0.0006852500000000, 0.0006494100000000, 0.0000756900000000 ] - [ 0.0009402400000000, -0.0001841200000000, 0.0004051700000000 ] - [ 0.0098250200000000, -0.0077510200000000, -0.0052250300000000 ] - [ 0.0066912800000000, 0.0069704800000000, -0.0093479900000000 ] - [ 0.0016998600000000, 0.0006695300000000, 0.0006451000000000 ] - [ 0.0016545000000000, 0.0004414100000000, -0.0011303600000000 ] - [ 0.0003305200000000, 0.0000624900000000, 0.0001566900000000 ] - [ 0.0006235800000000, 0.0000029600000000, -0.0004079400000000 ] - [ 0.0033634600000000, -0.0002109800000000, 0.0005401900000000 ] - [ 0.0000019400000000, 0.0001398300000000, -0.0012156200000000 ] - [ 0.0000927700000000, 0.0007436300000000, 0.0003170700000000 ] - [ -0.0006833500000000, 0.0003200600000000, -0.0001237100000000 ] - [ -0.0002136000000000, 0.0000489700000000, -0.0001926000000000 ] - [ 0.0001790900000000, -0.0000668400000000, -0.0001614700000000 ] - [ -0.0001696700000000, 0.0000460800000000, 0.0001039300000000 ] - [ -0.0001244900000000, -0.0003115300000000, -0.0000678900000000 ] - [ 0.0001375600000000, 0.0002888200000000, -0.0000558500000000 ] - [ 0.0000989800000000, 0.0001237600000000, 0.0002250000000000 ] - [ 0.0003161400000000, -0.0001815500000000, -0.0000001300000000 ] - [ -0.0000666400000000, 0.0002076100000000, -0.0000590100000000 ] - [ 0.0000923100000000, 0.0001183500000000, -0.0002578400000000 ] - [ 0.0001483300000000, -0.0000882400000000, 0.0001779400000000 ] - [ 0.0000426600000000, 0.0002079800000000, -0.0002023200000000 ] - [ -0.0001304800000000, -0.0002159000000000, 0.0000771900000000 ] - [ -0.0001560600000000, 0.0000661700000000, 0.0001378400000000 ] - [ -0.0000735000000000, -0.0001677000000000, 0.0001308800000000 ] - [ -0.0001297500000000, 0.0000884500000000, 0.0001324100000000 ] - [ -0.0003060100000000, 0.0001858200000000, -0.0000350000000000 ] - [ -0.0002259200000000, 0.0001555300000000, -0.0000743200000000 ] - [ -0.0000992200000000, -0.0001243300000000, 0.0002229100000000 ] - [ 0.0001706800000000, 0.0002047300000000, -0.0000857800000000 ] - [ -0.0000014600000000, 0.0000007300000000, -0.0001967500000000 ] - [ 0.0003068200000000, -0.0001848400000000, -0.0000369100000000 ] - [ 0.0000647500000000, -0.0002418200000000, 0.0000254000000000 ] - [ -0.0001723000000000, -0.0002040700000000, -0.0000866500000000 ] - [ 0.0002237900000000, -0.0001712300000000, -0.0000663400000000 ] - [ 0.0001905000000000, 0.0003206900000000, -0.0000102500000000 ] - [ -0.0002031400000000, 0.0001652000000000, 0.0000665400000000 ] - [ 0.0002150500000000, -0.0000501500000000, -0.0001853200000000 ] - [ -0.0000873800000000, -0.0001064800000000, -0.0002518200000000 ] - [ 0.0001221800000000, -0.0000987000000000, -0.0002617500000000 ] - [ 0.0000003400000000, -0.0000058600000000, -0.0002062900000000 ] - [ -0.0000134900000000, 0.0000109000000000, 0.0001996900000000 ] - [ 0.0000674300000000, 0.0001682000000000, 0.0001329100000000 ] - [ 0.0000528500000000, 0.0002072400000000, 0.0001570400000000 ] - [ 0.0001294300000000, 0.0002141500000000, 0.0000782400000000 ] - [ -0.0000504900000000, -0.0002081900000000, 0.0001572100000000 ] - [ 0.0000020600000000, 0.0000015100000000, 0.0001817900000000 ] - [ 0.0002027100000000, -0.0001659000000000, 0.0000655200000000 ] - [ 0.0001707000000000, -0.0000498400000000, 0.0001063600000000 ] - [ 0.0001657700000000, -0.0000325100000000, 0.0001127500000000 ] - [ -0.0001878200000000, -0.0003235000000000, -0.0000252200000000 ] - [ -0.0001790600000000, 0.0000681000000000, -0.0001636400000000 ] - [ -0.0000354000000000, -0.0002098900000000, -0.0001913100000000 ] - [ -0.0003230400000000, 0.0001792300000000, -0.0000098100000000 ] - [ -0.0001161900000000, 0.0000976700000000, -0.0002594800000000 ]- atom: 34 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001023100000000, -0.0000412900000000, 0.0002169700000000 ] - [ 0.0004256700000000, -0.0003731700000000, 0.0016519500000000 ] - [ -0.0043775000000000, 0.0012745000000000, 0.0006400500000000 ] - [ -0.0068177100000000, -0.0026289300000000, -0.0059705700000000 ] - [ -0.0000140800000000, -0.0000373500000000, 0.0000878300000000 ] - [ -0.0000181300000000, 0.0000108300000000, 0.0000699800000000 ] - [ -0.0000004800000000, -0.0000010100000000, -0.0001125500000000 ] - [ -0.0000019700000000, -0.0000039000000000, 0.0000498100000000 ] - [ -0.0002726300000000, -0.0008204600000000, -0.0000111500000000 ] - [ 0.0000173800000000, 0.0000043300000000, -0.0004597400000000 ] - [ 0.0003961400000000, 0.0003740200000000, 0.0000760000000000 ] - [ 0.0000560900000000, -0.0001067300000000, 0.0002445900000000 ] - [ -0.0000009300000000, 0.0000010400000000, -0.0004222600000000 ] - [ 0.0000817000000000, 0.0000826300000000, -0.0008110500000000 ] - [ 0.0000015100000000, 0.0000009000000000, 0.0003883300000000 ] - [ 0.0000160100000000, -0.0000013700000000, 0.0003465700000000 ] - [ -0.0226351200000000, 0.0053017800000000, 0.0116019700000000 ] - [ 0.0011905700000000, 0.0000886900000000, -0.0014740800000000 ] - [ 0.0060481600000000, 0.0006436500000000, -0.0011408500000000 ] - [ -0.0022266400000000, -0.0029645700000000, 0.0015087100000000 ] - [ -0.0003615500000000, -0.0005055800000000, -0.0022312500000000 ] - [ 0.0010116100000000, 0.0005063600000000, 0.0005788300000000 ] - [ -0.0014533800000000, 0.0001299500000000, 0.0001964700000000 ] - [ 0.0041841700000000, 0.0033094200000000, 0.0008313400000000 ] - [ -0.0002775200000000, -0.0000740200000000, 0.0002944900000000 ] - [ -0.0003413100000000, -0.0000539300000000, -0.0004437200000000 ] - [ -0.0000929500000000, 0.0002874800000000, -0.0003915100000000 ] - [ 0.0000912400000000, -0.0002899000000000, -0.0003846800000000 ] - [ 0.0003760300000000, 0.0000600700000000, -0.0004689900000000 ] - [ -0.0000544800000000, -0.0003078800000000, 0.0002926000000000 ] - [ 0.0000376100000000, 0.0003304000000000, 0.0003776600000000 ] - [ 0.0002848400000000, 0.0000735500000000, 0.0002809600000000 ] - [ -0.0004674000000000, -0.0000184200000000, -0.0000692000000000 ] - [ 0.0506743900000000, -0.0042790800000000, -0.0041850700000000 ] - [ 0.0007226900000000, 0.0014907900000000, 0.0027189900000000 ] - [ -0.0000326700000000, -0.0004103400000000, 0.0001719500000000 ] - [ 0.0000401300000000, 0.0003845900000000, 0.0001030800000000 ] - [ 0.0024790400000000, 0.0000979200000000, -0.0009555100000000 ] - [ 0.0015628300000000, 0.0006570300000000, -0.0013334200000000 ] - [ 0.0000768400000000, 0.0001112000000000, -0.0002034300000000 ] - [ -0.0002328000000000, -0.0000651400000000, -0.0001697400000000 ] - [ 0.0002545500000000, -0.0001220400000000, 0.0004424400000000 ] - [ -0.0003272000000000, 0.0004225900000000, 0.0002716500000000 ] - [ 0.0009226000000000, -0.0006220000000000, -0.0002405800000000 ] - [ -0.0000831200000000, 0.0001829000000000, 0.0002547900000000 ] - [ -0.0005519000000000, -0.0005332200000000, 0.0002289300000000 ] - [ -0.0004184600000000, 0.0001350800000000, 0.0003268400000000 ] - [ 0.0003437100000000, 0.0013284800000000, -0.0007967600000000 ] - [ -0.0009760300000000, -0.0005788900000000, -0.0008547800000000 ] - [ -0.0007020100000000, 0.0002769900000000, 0.0001310500000000 ] - [ -0.0042994600000000, -0.0047549000000000, -0.0147315900000000 ] - [ -0.0006051500000000, 0.0000818500000000, -0.0004691100000000 ] - [ -0.0016671700000000, -0.0013648500000000, -0.0012411700000000 ] - [ -0.0000180400000000, -0.0001455200000000, -0.0001047200000000 ] - [ -0.0018754300000000, 0.0004874200000000, -0.0009075900000000 ] - [ 0.0006659100000000, 0.0000706400000000, -0.0002394700000000 ] - [ 0.0014629400000000, -0.0015133900000000, 0.0017837600000000 ] - [ 0.0001506700000000, 0.0035484000000000, -0.0023966700000000 ] - [ 0.0014984000000000, 0.0026535400000000, 0.0001449400000000 ] - [ 0.0001555000000000, 0.0000556700000000, -0.0000365100000000 ] - [ 0.0001872200000000, -0.0000675400000000, -0.0000068400000000 ] - [ -0.0001601700000000, -0.0000605900000000, 0.0000735000000000 ] - [ 0.0000990900000000, -0.0000431100000000, 0.0001164200000000 ] - [ 0.0000556400000000, 0.0005322700000000, -0.0003329500000000 ] - [ 0.0007973700000000, -0.0002378800000000, 0.0002737400000000 ] - [ -0.0006058700000000, 0.0005982100000000, -0.0002560700000000 ] - [ -0.0100597800000000, 0.0074848900000000, 0.0056807200000000 ] - [ -0.0066851200000000, -0.0069990800000000, 0.0098713700000000 ] - [ -0.0012804600000000, -0.0009909900000000, -0.0004767400000000 ] - [ -0.0012954800000000, -0.0005484600000000, 0.0013839600000000 ] - [ 0.0000853600000000, -0.0001608300000000, 0.0001852300000000 ] - [ -0.0009875700000000, -0.0006258000000000, 0.0004411600000000 ] - [ -0.0036716200000000, 0.0003048400000000, -0.0007750600000000 ] - [ -0.0001064200000000, -0.0005501000000000, 0.0008680600000000 ] - [ -0.0007189200000000, -0.0003844900000000, -0.0002869800000000 ] - [ 0.0004473800000000, -0.0001281000000000, -0.0003478900000000 ] - [ -0.0002009300000000, 0.0000510700000000, -0.0001542900000000 ] - [ 0.0001745400000000, -0.0000516900000000, -0.0001155200000000 ] - [ -0.0001830700000000, 0.0000695100000000, 0.0001658700000000 ] - [ -0.0002386700000000, -0.0003130100000000, 0.0000361100000000 ] - [ 0.0002284900000000, 0.0003379700000000, 0.0000263500000000 ] - [ 0.0000962800000000, 0.0001203600000000, 0.0002469500000000 ] - [ 0.0003107100000000, -0.0001839600000000, 0.0000237600000000 ] - [ 0.0001854100000000, 0.0001455600000000, -0.0002208000000000 ] - [ 0.0001041700000000, 0.0001262900000000, -0.0002184400000000 ] - [ 0.0000971000000000, -0.0001078200000000, 0.0002943300000000 ] - [ 0.0000578000000000, 0.0002076300000000, -0.0001438000000000 ] - [ -0.0002001300000000, -0.0001956900000000, 0.0000731200000000 ] - [ -0.0002585900000000, 0.0000350000000000, 0.0002029800000000 ] - [ -0.0000435900000000, -0.0001851600000000, 0.0001374700000000 ] - [ -0.0001141400000000, 0.0001066800000000, 0.0003373800000000 ] - [ -0.0003186000000000, 0.0001805700000000, 0.0000061400000000 ] - [ -0.0001854800000000, 0.0001753000000000, -0.0000787100000000 ] - [ -0.0000965400000000, -0.0001200200000000, 0.0002493300000000 ] - [ 0.0001611100000000, 0.0002068700000000, -0.0000679400000000 ] - [ 0.0000014100000000, -0.0000005900000000, -0.0001871800000000 ] - [ 0.0003196500000000, -0.0001798100000000, 0.0000053900000000 ] - [ -0.0001829900000000, -0.0001121000000000, -0.0003023300000000 ] - [ -0.0001581600000000, -0.0002081200000000, -0.0000669100000000 ] - [ 0.0001881100000000, -0.0001622200000000, -0.0000870000000000 ] - [ 0.0001737000000000, 0.0003058600000000, 0.0000334400000000 ] - [ -0.0002084300000000, 0.0001650700000000, 0.0000834800000000 ] - [ 0.0002008500000000, -0.0000502600000000, -0.0001606500000000 ] - [ -0.0001071200000000, -0.0001370000000000, -0.0002235300000000 ] - [ 0.0001229200000000, -0.0000967300000000, -0.0002147600000000 ] - [ 0.0000000900000000, 0.0000054500000000, -0.0001773400000000 ] - [ 0.0000128500000000, -0.0000101600000000, 0.0001822200000000 ] - [ 0.0000480700000000, 0.0001855400000000, 0.0001348300000000 ] - [ 0.0000472600000000, 0.0002077600000000, 0.0001847000000000 ] - [ 0.0002003300000000, 0.0001974900000000, 0.0000722200000000 ] - [ -0.0000490600000000, -0.0002076800000000, 0.0001847600000000 ] - [ -0.0000018900000000, -0.0000018000000000, 0.0001995700000000 ] - [ 0.0002089900000000, -0.0001653100000000, 0.0000838700000000 ] - [ 0.0001829100000000, -0.0000680200000000, 0.0001638600000000 ] - [ 0.0002494300000000, -0.0000665100000000, 0.0002277900000000 ] - [ -0.0001771500000000, -0.0003059900000000, 0.0000471800000000 ] - [ -0.0001742300000000, 0.0000521700000000, -0.0001138800000000 ] - [ -0.0000639200000000, -0.0002051400000000, -0.0001537600000000 ] - [ -0.0003058900000000, 0.0001841600000000, 0.0000334000000000 ] - [ -0.0001276400000000, 0.0000984100000000, -0.0002171000000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000184600000000, 0.0001405800000000, -0.0010798200000000 ] - [ -0.0008273200000000, 0.0014640000000000, 0.0003375000000000 ] - [ 0.0002971600000000, 0.0032005900000000, 0.0028069100000000 ] - [ 0.0006211600000000, 0.0030310700000000, 0.0020871800000000 ] - [ -0.0001119000000000, -0.0003266100000000, -0.0006319000000000 ] - [ 0.0000200300000000, -0.0000442400000000, -0.0005843200000000 ] - [ 0.0000015800000000, -0.0000075900000000, -0.0007896300000000 ] - [ -0.0000097100000000, -0.0000220000000000, -0.0006319100000000 ] - [ 0.0007598600000000, -0.0016945400000000, 0.0011111200000000 ] - [ -0.0000135200000000, -0.0000416100000000, -0.0007151000000000 ] - [ -0.0004033900000000, -0.0006410500000000, 0.0014303000000000 ] - [ 0.0001583100000000, -0.0005184000000000, -0.0000124500000000 ] - [ -0.0000045200000000, 0.0000060300000000, -0.0007492200000000 ] - [ 0.0004341500000000, 0.0004418000000000, -0.0007338800000000 ] - [ 0.0000060200000000, 0.0000067300000000, 0.0000629500000000 ] - [ 0.0000088100000000, 0.0000304700000000, 0.0000432600000000 ] - [ -0.0053583700000000, 0.0264613100000000, 0.0250179300000000 ] - [ -0.0010109200000000, 0.0010002500000000, -0.0008723900000000 ] - [ 0.0027475800000000, -0.0007995000000000, 0.0003720100000000 ] - [ -0.0012039900000000, -0.0102455900000000, 0.0009689400000000 ] - [ 0.0009655500000000, -0.0013686200000000, -0.0025745600000000 ] - [ 0.0001459400000000, -0.0016396400000000, -0.0000046200000000 ] - [ -0.0005211500000000, 0.0006135400000000, 0.0018076800000000 ] - [ -0.0005907400000000, -0.0026071800000000, 0.0041491500000000 ] - [ -0.0002926300000000, -0.0001119600000000, -0.0006207200000000 ] - [ -0.0002429600000000, -0.0000108500000000, -0.0012515500000000 ] - [ -0.0000471900000000, 0.0002857000000000, -0.0013415400000000 ] - [ 0.0000448800000000, -0.0002701400000000, -0.0013218500000000 ] - [ 0.0004193300000000, 0.0000437800000000, -0.0014034800000000 ] - [ -0.0000004500000000, -0.0002522900000000, -0.0008594200000000 ] - [ -0.0000876000000000, 0.0003729100000000, -0.0004064100000000 ] - [ 0.0002924400000000, 0.0001139100000000, -0.0005955400000000 ] - [ -0.0001365600000000, 0.0010501300000000, -0.0003994200000000 ] - [ 0.0046388600000000, -0.0439570700000000, -0.0324007800000000 ] - [ -0.0016064800000000, 0.0018720000000000, 0.0032341100000000 ] - [ -0.0001272900000000, -0.0005164800000000, 0.0005049300000000 ] - [ 0.0001856400000000, 0.0003298600000000, 0.0003078600000000 ] - [ 0.0018307800000000, 0.0140052400000000, 0.0044159600000000 ] - [ 0.0000561000000000, 0.0002785300000000, -0.0038122200000000 ] - [ -0.0000739500000000, 0.0002999900000000, 0.0002756500000000 ] - [ 0.0001401900000000, 0.0001559500000000, -0.0005618200000000 ] - [ 0.0003410700000000, -0.0002430400000000, 0.0002669800000000 ] - [ -0.0001605000000000, 0.0005711200000000, -0.0001919400000000 ] - [ -0.0003456300000000, 0.0001378700000000, 0.0006446600000000 ] - [ -0.0000971800000000, 0.0004921600000000, 0.0002999000000000 ] - [ -0.0000724700000000, -0.0001768400000000, 0.0004794900000000 ] - [ -0.0002649000000000, 0.0002489100000000, 0.0004492500000000 ] - [ 0.0001958100000000, 0.0020289600000000, -0.0014882500000000 ] - [ 0.0003263700000000, 0.0010332500000000, 0.0007500900000000 ] - [ -0.0000235400000000, 0.0012959300000000, -0.0001124200000000 ] - [ 0.0071856300000000, -0.0024370400000000, 0.0040514700000000 ] - [ -0.0001388900000000, 0.0008505200000000, -0.0003568200000000 ] - [ -0.0000473900000000, -0.0007941400000000, -0.0012840400000000 ] - [ -0.0000681100000000, -0.0003026100000000, 0.0000500500000000 ] - [ -0.0004032900000000, 0.0001330800000000, -0.0008793800000000 ] - [ 0.0000021500000000, -0.0010773900000000, 0.0002437400000000 ] - [ 0.0021111800000000, -0.0041559000000000, 0.0043578900000000 ] - [ -0.0020268800000000, 0.0049826700000000, -0.0044275500000000 ] - [ 0.0010555300000000, 0.0026531900000000, 0.0003451700000000 ] - [ 0.0000430400000000, 0.0005704500000000, -0.0005324100000000 ] - [ -0.0035898500000000, 0.0012129200000000, 0.0004589000000000 ] - [ -0.0002049800000000, -0.0003167400000000, 0.0000541700000000 ] - [ -0.0003137000000000, 0.0003229300000000, 0.0000801200000000 ] - [ 0.0000728600000000, 0.0006674700000000, -0.0001542300000000 ] - [ -0.0001438100000000, 0.0025511900000000, -0.0012179100000000 ] - [ 0.0005612900000000, -0.0003920400000000, 0.0006125100000000 ] - [ -0.0087522700000000, 0.0029210800000000, 0.0018082100000000 ] - [ 0.0033540800000000, -0.0021703000000000, -0.0065758600000000 ] - [ 0.0000032300000000, -0.0015685300000000, -0.0005891400000000 ] - [ 0.0006701100000000, -0.0008558600000000, 0.0005587700000000 ] - [ 0.0002305500000000, -0.0000688700000000, 0.0003046300000000 ] - [ 0.0000807100000000, -0.0005730200000000, -0.0008422500000000 ] - [ -0.0004360300000000, 0.0012890300000000, -0.0022820100000000 ] - [ 0.0002897100000000, -0.0005043300000000, -0.0005807200000000 ] - [ -0.0001603700000000, 0.0009358100000000, -0.0000839900000000 ] - [ -0.0004252700000000, 0.0007106700000000, -0.0008053500000000 ] - [ -0.0002206700000000, 0.0000278900000000, 0.0000604000000000 ] - [ 0.0001687900000000, 0.0000765300000000, 0.0002897500000000 ] - [ -0.0001881600000000, 0.0002003600000000, 0.0005734800000000 ] - [ -0.0001944200000000, -0.0003712000000000, 0.0003964400000000 ] - [ 0.0001464100000000, 0.0004726600000000, 0.0002946400000000 ] - [ 0.0001033600000000, 0.0001247200000000, 0.0004510500000000 ] - [ 0.0002204200000000, -0.0002297800000000, 0.0003579100000000 ] - [ 0.0000694800000000, 0.0001359100000000, 0.0003991900000000 ] - [ 0.0000853200000000, 0.0000891100000000, -0.0000082000000000 ] - [ 0.0000816900000000, -0.0001138300000000, 0.0003728000000000 ] - [ 0.0000274300000000, 0.0002246100000000, 0.0000899000000000 ] - [ -0.0001778900000000, -0.0001872600000000, 0.0002655800000000 ] - [ -0.0002418800000000, -0.0000089000000000, 0.0003617500000000 ] - [ -0.0001971400000000, -0.0001666700000000, 0.0005922500000000 ] - [ -0.0001718500000000, 0.0001103900000000, 0.0006086800000000 ] - [ -0.0004210300000000, 0.0001320200000000, 0.0003575000000000 ] - [ -0.0001898500000000, 0.0002211100000000, 0.0001285900000000 ] - [ -0.0001057300000000, -0.0001317900000000, 0.0004532300000000 ] - [ 0.0001695300000000, 0.0002158600000000, 0.0001190800000000 ] - [ 0.0000024400000000, -0.0000035200000000, -0.0000586900000000 ] - [ 0.0004208200000000, -0.0001320500000000, 0.0003563300000000 ] - [ 0.0000749400000000, -0.0001928200000000, 0.0001178400000000 ] - [ -0.0001738300000000, -0.0002135500000000, 0.0001176700000000 ] - [ 0.0002070000000000, -0.0001485200000000, 0.0000968300000000 ] - [ 0.0002281200000000, 0.0002172700000000, 0.0003753900000000 ] - [ -0.0002027500000000, 0.0001529200000000, 0.0002717400000000 ] - [ 0.0002187000000000, -0.0000415500000000, 0.0000622200000000 ] - [ -0.0001041300000000, -0.0001491400000000, -0.0000322000000000 ] - [ 0.0001159400000000, -0.0000874600000000, -0.0000156800000000 ] - [ 0.0000049100000000, 0.0000352800000000, -0.0000607300000000 ] - [ 0.0000688500000000, -0.0000580600000000, 0.0003169200000000 ] - [ 0.0001959200000000, 0.0001617200000000, 0.0005742200000000 ] - [ 0.0000630800000000, 0.0001954900000000, 0.0003980600000000 ] - [ 0.0001777300000000, 0.0001955500000000, 0.0002560600000000 ] - [ -0.0000609700000000, -0.0001964400000000, 0.0004001200000000 ] - [ 0.0000038400000000, 0.0000059800000000, 0.0003182700000000 ] - [ 0.0002027300000000, -0.0001476500000000, 0.0002725500000000 ] - [ 0.0001855700000000, -0.0001846300000000, 0.0005570600000000 ] - [ 0.0001958100000000, -0.0001556000000000, 0.0004738200000000 ] - [ -0.0002271200000000, -0.0002132900000000, 0.0003473500000000 ] - [ -0.0001686200000000, -0.0000706800000000, 0.0002890300000000 ] - [ -0.0000577300000000, -0.0002130700000000, 0.0000334700000000 ] - [ -0.0001913000000000, 0.0002348800000000, 0.0004056700000000 ] - [ -0.0001142500000000, 0.0000856200000000, -0.0000279700000000 ]- atom: 34 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000182400000000, -0.0001419600000000, 0.0009316800000000 ] - [ 0.0008257000000000, -0.0014736100000000, -0.0001831700000000 ] - [ -0.0002558600000000, -0.0032209800000000, -0.0029738100000000 ] - [ -0.0006430500000000, -0.0030372100000000, -0.0019796200000000 ] - [ 0.0001107500000000, 0.0003285000000000, 0.0004838700000000 ] - [ -0.0000204000000000, 0.0000444500000000, 0.0007358900000000 ] - [ -0.0000016800000000, 0.0000073700000000, 0.0006410100000000 ] - [ 0.0000095800000000, 0.0000219100000000, 0.0007839600000000 ] - [ -0.0007561500000000, 0.0017017100000000, -0.0019222600000000 ] - [ 0.0000138000000000, 0.0000414700000000, -0.0000976600000000 ] - [ 0.0004021000000000, 0.0006452000000000, -0.0006157100000000 ] - [ -0.0001593900000000, 0.0005206100000000, 0.0008287700000000 ] - [ 0.0000036400000000, -0.0000057100000000, -0.0000642600000000 ] - [ -0.0004331000000000, -0.0004429500000000, -0.0000782400000000 ] - [ -0.0000053100000000, -0.0000072200000000, 0.0007519300000000 ] - [ -0.0000092500000000, -0.0000302800000000, 0.0007721300000000 ] - [ 0.0046014100000000, -0.0265099100000000, -0.0236542200000000 ] - [ 0.0004319600000000, -0.0011504300000000, 0.0001766000000000 ] - [ -0.0028998500000000, 0.0013990800000000, -0.0010652200000000 ] - [ 0.0013358400000000, 0.0096759400000000, -0.0017057900000000 ] - [ -0.0003841900000000, 0.0015204600000000, 0.0018945200000000 ] - [ -0.0000004500000000, 0.0010581200000000, 0.0006974700000000 ] - [ 0.0003741900000000, -0.0000253200000000, -0.0011239200000000 ] - [ 0.0011783100000000, 0.0027289200000000, -0.0034717200000000 ] - [ -0.0002906200000000, -0.0000359900000000, 0.0013158300000000 ] - [ -0.0003399900000000, -0.0001362900000000, 0.0005589800000000 ] - [ -0.0001002200000000, 0.0002975600000000, 0.0006512300000000 ] - [ 0.0001028600000000, -0.0003136100000000, 0.0006303600000000 ] - [ 0.0001630800000000, 0.0001034400000000, 0.0007116900000000 ] - [ 0.0001484600000000, -0.0003312500000000, 0.0015536400000000 ] - [ -0.0000606100000000, 0.0002097900000000, 0.0011009100000000 ] - [ 0.0002902600000000, 0.0000342200000000, 0.0012920700000000 ] - [ -0.0002783800000000, -0.0009521700000000, 0.0000551400000000 ] - [ -0.0040713100000000, 0.0435929700000000, 0.0313706300000000 ] - [ 0.0012670100000000, -0.0017661300000000, -0.0029941600000000 ] - [ -0.0002372600000000, -0.0001078200000000, -0.0005334800000000 ] - [ 0.0001798800000000, 0.0002976000000000, -0.0003357500000000 ] - [ -0.0016138800000000, -0.0134919300000000, -0.0038194300000000 ] - [ 0.0005638600000000, -0.0006404100000000, 0.0038169900000000 ] - [ 0.0001929600000000, 0.0000527600000000, -0.0005494900000000 ] - [ 0.0000554600000000, 0.0000880900000000, 0.0000894400000000 ] - [ -0.0000977700000000, 0.0000473000000000, 0.0002084200000000 ] - [ 0.0002625900000000, -0.0001566300000000, -0.0001518400000000 ] - [ 0.0000113400000000, -0.0005486800000000, -0.0004921500000000 ] - [ -0.0003194600000000, -0.0003943100000000, 0.0000441300000000 ] - [ -0.0000470300000000, -0.0001780500000000, -0.0002085400000000 ] - [ 0.0000220100000000, -0.0000543700000000, 0.0000244100000000 ] - [ -0.0008158300000000, -0.0016660000000000, 0.0014650100000000 ] - [ -0.0007371900000000, -0.0007012400000000, -0.0009004500000000 ] - [ -0.0001745300000000, -0.0015446100000000, 0.0005892600000000 ] - [ -0.0068886200000000, 0.0027971100000000, -0.0042481100000000 ] - [ 0.0001470600000000, -0.0008600100000000, -0.0000236600000000 ] - [ 0.0006744100000000, 0.0004290600000000, 0.0012599200000000 ] - [ -0.0000482400000000, -0.0000508200000000, -0.0003216400000000 ] - [ 0.0000747800000000, -0.0005441600000000, 0.0007276900000000 ] - [ 0.0004099100000000, 0.0007488800000000, -0.0003938700000000 ] - [ -0.0017266000000000, 0.0047604400000000, -0.0043117800000000 ] - [ 0.0016441900000000, -0.0046753000000000, 0.0046377800000000 ] - [ -0.0006582000000000, -0.0027955600000000, -0.0006969900000000 ] - [ -0.0002389200000000, -0.0008185300000000, 0.0000583400000000 ] - [ 0.0038460600000000, -0.0014059500000000, -0.0009401600000000 ] - [ 0.0002066700000000, 0.0003192800000000, -0.0004368500000000 ] - [ 0.0003151200000000, -0.0003244600000000, 0.0003037600000000 ] - [ 0.0000474200000000, -0.0003171000000000, 0.0004374500000000 ] - [ 0.0002290500000000, -0.0021446900000000, 0.0015763000000000 ] - [ -0.0002314400000000, 0.0008068800000000, -0.0004626500000000 ] - [ 0.0085882900000000, -0.0033386100000000, -0.0014392300000000 ] - [ -0.0033553300000000, 0.0022326700000000, 0.0069627500000000 ] - [ 0.0004084300000000, 0.0012372200000000, 0.0007418900000000 ] - [ -0.0003190200000000, 0.0007396900000000, -0.0002856500000000 ] - [ 0.0001841400000000, -0.0000309100000000, 0.0000396400000000 ] - [ -0.0004437100000000, -0.0000520100000000, 0.0008675900000000 ] - [ 0.0000799000000000, -0.0011697500000000, 0.0020156700000000 ] - [ -0.0003926400000000, 0.0000882000000000, 0.0002422000000000 ] - [ -0.0004687100000000, -0.0005708600000000, 0.0001103400000000 ] - [ 0.0001763000000000, -0.0005131400000000, 0.0003361000000000 ] - [ -0.0001941900000000, 0.0000721500000000, -0.0004051400000000 ] - [ 0.0001841700000000, -0.0001934000000000, -0.0005622400000000 ] - [ -0.0001649000000000, -0.0000838000000000, -0.0002999200000000 ] - [ -0.0001696300000000, -0.0002539100000000, -0.0004254900000000 ] - [ 0.0002186400000000, 0.0001556300000000, -0.0003197000000000 ] - [ 0.0000914600000000, 0.0001193600000000, 0.0000229100000000 ] - [ 0.0004052100000000, -0.0001358700000000, -0.0003308900000000 ] - [ 0.0000497100000000, 0.0002171800000000, -0.0006740900000000 ] - [ 0.0001106600000000, 0.0001553600000000, -0.0004655800000000 ] - [ 0.0001624600000000, -0.0000822000000000, 0.0001010900000000 ] - [ 0.0000724400000000, 0.0001910000000000, -0.0004333500000000 ] - [ -0.0001530800000000, -0.0002243400000000, -0.0001133500000000 ] - [ -0.0001735800000000, 0.0001097600000000, -0.0000191400000000 ] - [ 0.0000785100000000, -0.0001859200000000, -0.0003201100000000 ] - [ -0.0000730800000000, 0.0000850200000000, -0.0001348600000000 ] - [ -0.0002051000000000, 0.0002336300000000, -0.0003828200000000 ] - [ -0.0002217800000000, 0.0001102100000000, -0.0002796400000000 ] - [ -0.0000904200000000, -0.0001125100000000, 0.0000209900000000 ] - [ 0.0001619600000000, 0.0001959700000000, -0.0002710100000000 ] - [ -0.0000028900000000, 0.0000036800000000, -0.0003239700000000 ] - [ 0.0002063400000000, -0.0002318300000000, -0.0003842900000000 ] - [ -0.0001922200000000, -0.0001605300000000, -0.0003924500000000 ] - [ -0.0001573400000000, -0.0001987700000000, -0.0002694500000000 ] - [ 0.0002045400000000, -0.0001846500000000, -0.0002485500000000 ] - [ 0.0001358600000000, 0.0004084400000000, -0.0003487800000000 ] - [ -0.0002092900000000, 0.0001772900000000, -0.0001198100000000 ] - [ 0.0001967800000000, -0.0000587000000000, -0.0004059500000000 ] - [ -0.0000907700000000, -0.0000944000000000, -0.0004412000000000 ] - [ 0.0001286500000000, -0.0001077500000000, -0.0004588300000000 ] - [ -0.0000051600000000, -0.0000356500000000, -0.0003214300000000 ] - [ -0.0000690700000000, 0.0000582800000000, 0.0000662100000000 ] - [ -0.0000797900000000, 0.0001918100000000, -0.0003025800000000 ] - [ 0.0000369200000000, 0.0002192200000000, -0.0000541500000000 ] - [ 0.0001521900000000, 0.0002159700000000, -0.0001036700000000 ] - [ -0.0000392000000000, -0.0002191100000000, -0.0000560400000000 ] - [ -0.0000040300000000, -0.0000061700000000, 0.0000641900000000 ] - [ 0.0002086200000000, -0.0001834000000000, -0.0001212800000000 ] - [ 0.0001675600000000, 0.0000658400000000, -0.0002830500000000 ] - [ 0.0002188400000000, 0.0000557900000000, -0.0001293500000000 ] - [ -0.0001384100000000, -0.0004153500000000, -0.0003220500000000 ] - [ -0.0001848200000000, 0.0001894100000000, -0.0005621300000000 ] - [ -0.0000424200000000, -0.0002017300000000, -0.0003763800000000 ] - [ -0.0004368600000000, 0.0001287700000000, -0.0003781300000000 ] - [ -0.0001298000000000, 0.0001102700000000, -0.0004464400000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001456700000000, -0.0000769500000000, -0.0028471300000000 ] - [ -0.0021810700000000, 0.0018013300000000, -0.0013696900000000 ] - [ 0.0047976600000000, -0.0004793400000000, 0.0102266900000000 ] - [ 0.0001507500000000, 0.0006645300000000, 0.0070321000000000 ] - [ -0.0003602200000000, -0.0003783800000000, -0.0018945000000000 ] - [ -0.0000605000000000, 0.0000446400000000, -0.0022113100000000 ] - [ 0.0000010300000000, -0.0000067000000000, -0.0023771300000000 ] - [ -0.0000174400000000, -0.0000287500000000, -0.0022040300000000 ] - [ -0.0004457800000000, 0.0005537700000000, 0.0031197700000000 ] - [ 0.0000584100000000, 0.0000148300000000, -0.0014422100000000 ] - [ 0.0004144800000000, 0.0003576900000000, 0.0029930500000000 ] - [ 0.0004273200000000, -0.0007741900000000, -0.0007278800000000 ] - [ -0.0000064700000000, 0.0000071900000000, -0.0015076100000000 ] - [ 0.0006443000000000, 0.0006108100000000, -0.0018845800000000 ] - [ 0.0000090900000000, 0.0000081700000000, -0.0006978000000000 ] - [ 0.0000327800000000, -0.0000049400000000, -0.0006759700000000 ] - [ -0.0120679900000000, 0.0277274000000000, 0.0743560400000000 ] - [ -0.0003930800000000, 0.0007548200000000, -0.0013262900000000 ] - [ 0.0027077500000000, -0.0016694000000000, 0.0063989900000000 ] - [ -0.0016335800000000, -0.0041117700000000, 0.0068702900000000 ] - [ 0.0020524100000000, -0.0015061200000000, -0.0031247700000000 ] - [ -0.0007929700000000, -0.0017654600000000, -0.0001907200000000 ] - [ 0.0012249800000000, 0.0026207400000000, -0.0042360300000000 ] - [ 0.0046301400000000, 0.0036218700000000, 0.0084068300000000 ] - [ -0.0003072700000000, -0.0001623200000000, -0.0027197200000000 ] - [ -0.0002303300000000, 0.0000988700000000, -0.0034059900000000 ] - [ 0.0000151200000000, 0.0002661600000000, -0.0034814500000000 ] - [ -0.0000205100000000, -0.0002711700000000, -0.0034674900000000 ] - [ 0.0005260600000000, -0.0000763500000000, -0.0035273100000000 ] - [ -0.0000245600000000, -0.0002842400000000, -0.0031510500000000 ] - [ -0.0001115900000000, 0.0004489500000000, -0.0024873600000000 ] - [ 0.0003258200000000, 0.0001570900000000, -0.0027686500000000 ] - [ -0.0004551300000000, 0.0007434000000000, -0.0006819000000000 ] - [ 0.0047660700000000, -0.0329039100000000, -0.1103521500000000 ] - [ -0.0027515800000000, 0.0031582200000000, 0.0028108000000000 ] - [ -0.0001350100000000, -0.0006285400000000, 0.0011512200000000 ] - [ 0.0001697100000000, 0.0005158300000000, 0.0009823800000000 ] - [ 0.0013565700000000, 0.0062197900000000, -0.0043851700000000 ] - [ 0.0007848100000000, -0.0047834700000000, 0.0049894200000000 ] - [ -0.0001958000000000, 0.0003392200000000, 0.0010087400000000 ] - [ 0.0001685600000000, -0.0000367600000000, -0.0008726700000000 ] - [ -0.0003298900000000, -0.0000670700000000, 0.0009115000000000 ] - [ -0.0002838300000000, 0.0005735800000000, -0.0007536000000000 ] - [ -0.0008027200000000, 0.0004230600000000, 0.0011095400000000 ] - [ -0.0002928600000000, -0.0000043200000000, 0.0007651100000000 ] - [ 0.0002367300000000, 0.0002929700000000, 0.0002279900000000 ] - [ -0.0003206700000000, 0.0003057700000000, 0.0006476700000000 ] - [ 0.0010504500000000, 0.0015249200000000, -0.0041614600000000 ] - [ 0.0009114700000000, 0.0018008100000000, 0.0015937100000000 ] - [ -0.0001632200000000, 0.0004339200000000, -0.0015542400000000 ] - [ 0.0173717800000000, 0.0030705200000000, 0.0084558100000000 ] - [ 0.0004390400000000, 0.0007811200000000, -0.0010251400000000 ] - [ -0.0010363200000000, -0.0010878200000000, -0.0041255400000000 ] - [ 0.0004784900000000, -0.0002568800000000, 0.0014010800000000 ] - [ -0.0005729000000000, 0.0003211800000000, -0.0018742200000000 ] - [ -0.0000387400000000, -0.0007295900000000, 0.0012801100000000 ] - [ 0.0022425400000000, -0.0041930900000000, 0.0061809200000000 ] - [ 0.0019098800000000, -0.0040185800000000, -0.0000232200000000 ] - [ 0.0032662500000000, 0.0077366100000000, 0.0011787400000000 ] - [ -0.0004445800000000, -0.0003155200000000, -0.0006625900000000 ] - [ -0.0083947900000000, 0.0024931700000000, 0.0007780900000000 ] - [ -0.0003519900000000, -0.0001686100000000, 0.0001207000000000 ] - [ 0.0006494500000000, -0.0005550700000000, 0.0006205100000000 ] - [ 0.0004013400000000, 0.0002691600000000, 0.0002235800000000 ] - [ -0.0002677900000000, 0.0008667600000000, -0.0025529600000000 ] - [ 0.0012646100000000, -0.0004081000000000, 0.0010202200000000 ] - [ -0.0053626500000000, 0.0020599300000000, -0.0050700800000000 ] - [ -0.0128914100000000, -0.0121522700000000, 0.0063308400000000 ] - [ -0.0001573900000000, -0.0009618600000000, -0.0016160500000000 ] - [ 0.0014256300000000, -0.0004828200000000, -0.0008214900000000 ] - [ 0.0002436800000000, -0.0001818100000000, 0.0005783800000000 ] - [ -0.0007360800000000, -0.0013020700000000, -0.0002436400000000 ] - [ -0.0008423800000000, 0.0022149200000000, -0.0061868600000000 ] - [ -0.0010663400000000, -0.0007331300000000, 0.0002719400000000 ] - [ 0.0001380600000000, 0.0015424000000000, -0.0008631900000000 ] - [ -0.0006095800000000, 0.0002230600000000, -0.0010393500000000 ] - [ -0.0002486700000000, 0.0000165700000000, 0.0005664600000000 ] - [ 0.0001533500000000, 0.0003676400000000, 0.0012293700000000 ] - [ -0.0002072700000000, 0.0004954400000000, 0.0015178600000000 ] - [ -0.0001605200000000, -0.0005471700000000, 0.0011232300000000 ] - [ 0.0000584900000000, 0.0007249800000000, 0.0011014800000000 ] - [ 0.0001186000000000, 0.0001368700000000, 0.0009204900000000 ] - [ -0.0000099500000000, -0.0003409000000000, 0.0011637400000000 ] - [ -0.0001259600000000, 0.0001425600000000, 0.0014013600000000 ] - [ 0.0000707000000000, 0.0000684300000000, 0.0004796400000000 ] - [ 0.0000611500000000, -0.0001495600000000, 0.0008380700000000 ] - [ -0.0000084900000000, 0.0002555800000000, 0.0006129800000000 ] - [ -0.0001777700000000, -0.0001588300000000, 0.0006808100000000 ] - [ -0.0002509800000000, 0.0000068700000000, 0.0008701500000000 ] - [ -0.0004983700000000, -0.0001775300000000, 0.0015355500000000 ] - [ -0.0002149600000000, 0.0001472400000000, 0.0011872100000000 ] - [ -0.0006572100000000, 0.0000234900000000, 0.0011729700000000 ] - [ -0.0001756400000000, 0.0002805600000000, 0.0005591700000000 ] - [ -0.0001184600000000, -0.0001356600000000, 0.0009291700000000 ] - [ 0.0001958200000000, 0.0002227200000000, 0.0005574000000000 ] - [ 0.0000028800000000, -0.0000009700000000, 0.0002297900000000 ] - [ 0.0006565800000000, -0.0000241000000000, 0.0011718900000000 ] - [ 0.0003542500000000, -0.0002405300000000, 0.0010079500000000 ] - [ -0.0001885700000000, -0.0002253700000000, 0.0005607400000000 ] - [ 0.0002068200000000, -0.0001809200000000, 0.0005110600000000 ] - [ 0.0003398800000000, -0.0000154600000000, 0.0011457700000000 ] - [ -0.0001880500000000, 0.0001363900000000, 0.0007112500000000 ] - [ 0.0002471800000000, -0.0000118200000000, 0.0005499700000000 ] - [ -0.0000951200000000, -0.0001449500000000, 0.0004394600000000 ] - [ 0.0001005500000000, -0.0000722700000000, 0.0004420000000000 ] - [ -0.0000072800000000, 0.0000366600000000, 0.0002216400000000 ] - [ 0.0001030000000000, -0.0000837600000000, 0.0006049100000000 ] - [ 0.0005149700000000, 0.0001801900000000, 0.0015354100000000 ] - [ 0.0000828300000000, 0.0001737000000000, 0.0008996500000000 ] - [ 0.0001964900000000, 0.0001643800000000, 0.0006721700000000 ] - [ -0.0000866000000000, -0.0001732400000000, 0.0008977000000000 ] - [ -0.0000053800000000, -0.0000049200000000, 0.0006041800000000 ] - [ 0.0001896800000000, -0.0001371100000000, 0.0007127000000000 ] - [ 0.0002050000000000, -0.0004798700000000, 0.0015043900000000 ] - [ 0.0001848500000000, -0.0002201000000000, 0.0010424000000000 ] - [ -0.0003510900000000, 0.0000201500000000, 0.0011936400000000 ] - [ -0.0001516400000000, -0.0003664200000000, 0.0012381000000000 ] - [ -0.0000469700000000, -0.0002357600000000, 0.0005318000000000 ] - [ 0.0000546200000000, 0.0003489400000000, 0.0012356600000000 ] - [ -0.0001133000000000, 0.0000760200000000, 0.0004380700000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001454700000000, 0.0000755500000000, 0.0026991200000000 ] - [ 0.0021715800000000, -0.0017841900000000, 0.0015349300000000 ] - [ -0.0047071500000000, 0.0004560800000000, -0.0104103800000000 ] - [ -0.0004712700000000, -0.0008624900000000, -0.0072714800000000 ] - [ 0.0003567100000000, 0.0003734700000000, 0.0017474200000000 ] - [ 0.0000602000000000, -0.0000446300000000, 0.0023593200000000 ] - [ -0.0000011700000000, 0.0000063800000000, 0.0022252700000000 ] - [ 0.0000171900000000, 0.0000282800000000, 0.0023526400000000 ] - [ 0.0004367700000000, -0.0005419800000000, -0.0039464200000000 ] - [ -0.0000581500000000, -0.0000151400000000, 0.0006264600000000 ] - [ -0.0004095200000000, -0.0003546400000000, -0.0021886200000000 ] - [ -0.0004244200000000, 0.0007648800000000, 0.0015383300000000 ] - [ 0.0000055500000000, -0.0000067900000000, 0.0006923400000000 ] - [ -0.0006393900000000, -0.0006045100000000, 0.0010678900000000 ] - [ -0.0000083300000000, -0.0000085300000000, 0.0015108500000000 ] - [ -0.0000331000000000, 0.0000052500000000, 0.0014890400000000 ] - [ 0.0104440900000000, -0.0257169200000000, -0.0696003200000000 ] - [ -0.0001843000000000, -0.0009019200000000, 0.0006165500000000 ] - [ -0.0028369400000000, 0.0022484000000000, -0.0070095700000000 ] - [ 0.0017770900000000, 0.0034551200000000, -0.0074796100000000 ] - [ -0.0014752400000000, 0.0016547100000000, 0.0024212100000000 ] - [ 0.0009468600000000, 0.0011943600000000, 0.0008747400000000 ] - [ -0.0013806900000000, -0.0020445600000000, 0.0049238900000000 ] - [ -0.0040487300000000, -0.0034732800000000, -0.0076561800000000 ] - [ -0.0002768400000000, 0.0000151300000000, 0.0034089700000000 ] - [ -0.0003537500000000, -0.0002451700000000, 0.0027117800000000 ] - [ -0.0001616400000000, 0.0003180000000000, 0.0027876500000000 ] - [ 0.0001673900000000, -0.0003133500000000, 0.0027725300000000 ] - [ 0.0000598200000000, 0.0002225500000000, 0.0028309300000000 ] - [ 0.0001694300000000, -0.0002991000000000, 0.0038367600000000 ] - [ -0.0000349100000000, 0.0001362300000000, 0.0031800400000000 ] - [ 0.0002577900000000, -0.0000097900000000, 0.0034594100000000 ] - [ 0.0000380800000000, -0.0006355200000000, 0.0003297500000000 ] - [ -0.0032045900000000, 0.0309128500000000, 0.1064028500000000 ] - [ 0.0024219300000000, -0.0030693900000000, -0.0025458000000000 ] - [ -0.0002275100000000, 0.0000026300000000, -0.0011775700000000 ] - [ 0.0001938800000000, 0.0001130100000000, -0.0010086600000000 ] - [ -0.0011524300000000, -0.0060046500000000, 0.0047739500000000 ] - [ -0.0001783200000000, 0.0044809700000000, -0.0050088800000000 ] - [ 0.0003139200000000, 0.0000121200000000, -0.0012820200000000 ] - [ 0.0000253700000000, 0.0002800700000000, 0.0004040200000000 ] - [ 0.0005760800000000, -0.0001290000000000, -0.0004363900000000 ] - [ 0.0003827300000000, -0.0001580700000000, 0.0004171000000000 ] - [ 0.0004769800000000, -0.0008364100000000, -0.0009571600000000 ] - [ -0.0001218400000000, 0.0001043800000000, -0.0004200800000000 ] - [ -0.0003535700000000, -0.0006424600000000, 0.0000351500000000 ] - [ 0.0000749800000000, -0.0001115900000000, -0.0001729300000000 ] - [ -0.0016745100000000, -0.0011458400000000, 0.0041260400000000 ] - [ -0.0013323900000000, -0.0014799600000000, -0.0017576200000000 ] - [ -0.0000304300000000, -0.0006790700000000, 0.0020215300000000 ] - [ -0.0167399300000000, -0.0025972200000000, -0.0085196500000000 ] - [ -0.0004427100000000, -0.0007734800000000, 0.0006343800000000 ] - [ 0.0016524400000000, 0.0007130900000000, 0.0040818900000000 ] - [ -0.0005942300000000, -0.0000956200000000, -0.0016724600000000 ] - [ 0.0002318500000000, -0.0007287700000000, 0.0017094600000000 ] - [ 0.0004524200000000, 0.0004034000000000, -0.0014336300000000 ] - [ -0.0018538100000000, 0.0047735100000000, -0.0061050800000000 ] - [ -0.0023083400000000, 0.0043397700000000, 0.0001525100000000 ] - [ -0.0027940700000000, -0.0077251200000000, -0.0015040800000000 ] - [ 0.0002510000000000, 0.0000708200000000, 0.0001949700000000 ] - [ 0.0085069000000000, -0.0026595500000000, -0.0012335100000000 ] - [ 0.0003528200000000, 0.0001699100000000, -0.0005009600000000 ] - [ -0.0006498800000000, 0.0005556000000000, -0.0002382300000000 ] - [ -0.0002877500000000, 0.0000931000000000, 0.0000310800000000 ] - [ 0.0003774400000000, -0.0004400900000000, 0.0028816000000000 ] - [ -0.0009378900000000, 0.0008226000000000, -0.0008682500000000 ] - [ 0.0052933500000000, -0.0025080600000000, 0.0053221200000000 ] - [ 0.0127061900000000, 0.0119913300000000, -0.0058905100000000 ] - [ 0.0005675000000000, 0.0006210100000000, 0.0017506700000000 ] - [ -0.0010869600000000, 0.0003611400000000, 0.0011163700000000 ] - [ 0.0001697500000000, 0.0000811200000000, -0.0002336700000000 ] - [ 0.0003698900000000, 0.0006669100000000, 0.0002591200000000 ] - [ 0.0004736300000000, -0.0020846300000000, 0.0059067800000000 ] - [ 0.0009688100000000, 0.0003194800000000, -0.0006079300000000 ] - [ -0.0007675400000000, -0.0011889900000000, 0.0008967500000000 ] - [ 0.0003667200000000, -0.0000209900000000, 0.0005529800000000 ] - [ -0.0001657800000000, 0.0000833200000000, -0.0009105300000000 ] - [ 0.0001994400000000, -0.0004837100000000, -0.0015007700000000 ] - [ -0.0001458100000000, -0.0003784300000000, -0.0012427600000000 ] - [ -0.0002042400000000, -0.0000777300000000, -0.0011500300000000 ] - [ 0.0003064600000000, -0.0000947100000000, -0.0011268300000000 ] - [ 0.0000761500000000, 0.0001074500000000, -0.0004466900000000 ] - [ 0.0006356000000000, -0.0000242300000000, -0.0011362200000000 ] - [ 0.0002466200000000, 0.0002091300000000, -0.0016742900000000 ] - [ 0.0001251000000000, 0.0001759000000000, -0.0009524800000000 ] - [ 0.0001826000000000, -0.0000464500000000, -0.0003655000000000 ] - [ 0.0001082700000000, 0.0001597500000000, -0.0009550200000000 ] - [ -0.0001545200000000, -0.0002523600000000, -0.0005287500000000 ] - [ -0.0001650200000000, 0.0000926500000000, -0.0005278700000000 ] - [ 0.0003799100000000, -0.0001750400000000, -0.0012628100000000 ] - [ -0.0000304400000000, 0.0000478300000000, -0.0007110000000000 ] - [ 0.0000305200000000, 0.0003414000000000, -0.0011974300000000 ] - [ -0.0002355500000000, 0.0000513200000000, -0.0007100300000000 ] - [ -0.0000776100000000, -0.0001089900000000, -0.0004550400000000 ] - [ 0.0001358200000000, 0.0001890300000000, -0.0007090100000000 ] - [ -0.0000033300000000, 0.0000011300000000, -0.0006124700000000 ] - [ -0.0000287900000000, -0.0003390200000000, -0.0011988100000000 ] - [ -0.0004717300000000, -0.0001128600000000, -0.0012851500000000 ] - [ -0.0001426100000000, -0.0001868900000000, -0.0007121900000000 ] - [ 0.0002045500000000, -0.0001518500000000, -0.0006630100000000 ] - [ 0.0000234100000000, 0.0006407200000000, -0.0011182200000000 ] - [ -0.0002240200000000, 0.0001937800000000, -0.0005592600000000 ] - [ 0.0001678400000000, -0.0000883800000000, -0.0008930100000000 ] - [ -0.0000999600000000, -0.0000995900000000, -0.0009120100000000 ] - [ 0.0001441800000000, -0.0001227800000000, -0.0009156700000000 ] - [ 0.0000072900000000, -0.0000362800000000, -0.0006038200000000 ] - [ -0.0001022500000000, 0.0000830500000000, -0.0002220800000000 ] - [ -0.0003989000000000, 0.0001732900000000, -0.0012631700000000 ] - [ 0.0000172100000000, 0.0002405800000000, -0.0005558400000000 ] - [ 0.0001342300000000, 0.0002469300000000, -0.0005202100000000 ] - [ -0.0000136400000000, -0.0002419100000000, -0.0005536400000000 ] - [ 0.0000051500000000, 0.0000046600000000, -0.0002216900000000 ] - [ 0.0002217700000000, -0.0001937400000000, -0.0005613200000000 ] - [ 0.0001481600000000, 0.0003608700000000, -0.0012291400000000 ] - [ 0.0002296600000000, 0.0001190200000000, -0.0006979700000000 ] - [ -0.0000138200000000, -0.0006482600000000, -0.0011671700000000 ] - [ -0.0002016200000000, 0.0004843700000000, -0.0015099800000000 ] - [ -0.0000534500000000, -0.0001786600000000, -0.0008743200000000 ] - [ -0.0006822700000000, 0.0000142900000000, -0.0012067500000000 ] - [ -0.0001310000000000, 0.0001196600000000, -0.0009115200000000 ]- atom: 36 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0028418200000000, 0.0000149700000000, 0.0008632000000000 ] - [ -0.0000019400000000, -0.0000034400000000, -0.0002018900000000 ] - [ -0.0001241700000000, -0.0001215900000000, -0.0008746400000000 ] - [ -0.0004366000000000, 0.0003266800000000, 0.0014865000000000 ] - [ -0.0000002400000000, 0.0000015200000000, -0.0003370700000000 ] - [ -0.0005917700000000, -0.0005407500000000, -0.0001472100000000 ] - [ -0.0000701300000000, -0.0000303500000000, -0.0003867300000000 ] - [ 0.0000208100000000, 0.0000087500000000, -0.0001417200000000 ] - [ 0.0000025400000000, 0.0000189500000000, -0.0003761700000000 ] - [ 0.0002430200000000, 0.0010144800000000, 0.0003494700000000 ] - [ -0.0000612800000000, 0.0001094300000000, 0.0001587900000000 ] - [ 0.0000003700000000, 0.0000009200000000, 0.0002851200000000 ] - [ 0.0000241200000000, -0.0000081800000000, -0.0005153500000000 ] - [ -0.0000001900000000, -0.0000006200000000, -0.0005287900000000 ] - [ -0.0000188400000000, 0.0000101300000000, 0.0002477100000000 ] - [ 0.0087474400000000, 0.0042331800000000, -0.0058206700000000 ] - [ -0.0002200100000000, -0.0000660900000000, 0.0001120100000000 ] - [ -0.0041526900000000, -0.0036851600000000, -0.0000310400000000 ] - [ -0.0001669000000000, 0.0002634900000000, -0.0007102600000000 ] - [ 0.0001784100000000, -0.0002310500000000, -0.0007916100000000 ] - [ 0.0228184100000000, -0.0047984200000000, 0.0105455000000000 ] - [ -0.0063224100000000, -0.0005177500000000, -0.0005995400000000 ] - [ 0.0022861700000000, 0.0031931600000000, 0.0023486400000000 ] - [ 0.0002401600000000, 0.0000560700000000, 0.0001074500000000 ] - [ -0.0009069700000000, -0.0000161200000000, 0.0013165500000000 ] - [ -0.0002856900000000, -0.0000695800000000, -0.0007150100000000 ] - [ 0.0019066300000000, 0.0003940200000000, -0.0026020700000000 ] - [ -0.0011024200000000, -0.0004572900000000, -0.0010090800000000 ] - [ 0.0002785100000000, 0.0000670200000000, -0.0007003500000000 ] - [ 0.0000932000000000, -0.0002864300000000, -0.0000105400000000 ] - [ -0.0000958300000000, 0.0002884100000000, 0.0000052000000000 ] - [ 0.0009359000000000, 0.0003552900000000, 0.0004362100000000 ] - [ -0.0002029600000000, 0.0000539000000000, -0.0000955900000000 ] - [ 0.0000273100000000, -0.0000043000000000, -0.0000915400000000 ] - [ -0.0014579400000000, 0.0019614800000000, 0.0021617700000000 ] - [ -0.0519713300000000, 0.0004145100000000, -0.0069557900000000 ] - [ 0.0033819200000000, 0.0004136300000000, -0.0007794000000000 ] - [ 0.0000636800000000, 0.0000927300000000, 0.0002879000000000 ] - [ 0.0002896800000000, -0.0005450500000000, -0.0004050300000000 ] - [ 0.0019021300000000, 0.0013228300000000, -0.0014622400000000 ] - [ 0.0003674300000000, 0.0002063600000000, -0.0001006700000000 ] - [ -0.0007016900000000, 0.0003648100000000, 0.0002365600000000 ] - [ -0.0002050400000000, 0.0001694000000000, 0.0001236700000000 ] - [ 0.0041178800000000, 0.0045249500000000, -0.0138366300000000 ] - [ -0.0027175500000000, 0.0005138600000000, -0.0011972700000000 ] - [ -0.0001059500000000, -0.0001775600000000, 0.0002921200000000 ] - [ 0.0101879900000000, -0.0082934000000000, 0.0059438000000000 ] - [ -0.0004044700000000, 0.0001117200000000, 0.0002691900000000 ] - [ 0.0013402300000000, 0.0009889100000000, -0.0006419500000000 ] - [ -0.0000720700000000, -0.0001126400000000, 0.0002910900000000 ] - [ 0.0001135500000000, 0.0002270900000000, 0.0000102000000000 ] - [ 0.0000118500000000, -0.0000114300000000, -0.0001304200000000 ] - [ 0.0003923800000000, -0.0001311900000000, 0.0001743800000000 ] - [ -0.0006615800000000, -0.0013590000000000, -0.0010248500000000 ] - [ -0.0001075300000000, -0.0002245300000000, 0.0000120500000000 ] - [ -0.0000292800000000, -0.0040049900000000, -0.0028047600000000 ] - [ 0.0001902900000000, 0.0002794200000000, 0.0001367200000000 ] - [ -0.0002295900000000, 0.0001552900000000, 0.0001765100000000 ] - [ 0.0002004400000000, -0.0000628500000000, -0.0000937600000000 ] - [ -0.0014204600000000, -0.0033535300000000, 0.0000449100000000 ] - [ 0.0001340400000000, -0.0000980400000000, -0.0001722600000000 ] - [ 0.0067011600000000, 0.0073184700000000, 0.0099784000000000 ] - [ 0.0006452900000000, -0.0001381000000000, -0.0000877800000000 ] - [ 0.0001103000000000, 0.0001793100000000, 0.0003006900000000 ] - [ 0.0000122800000000, 0.0002116500000000, 0.0002092100000000 ] - [ 0.0017936100000000, -0.0003794200000000, -0.0005780200000000 ] - [ -0.0000272700000000, -0.0002164300000000, 0.0001885100000000 ] - [ -0.0000021800000000, 0.0000024700000000, 0.0002199300000000 ] - [ 0.0002355600000000, -0.0001400100000000, 0.0001733400000000 ] - [ 0.0009812200000000, 0.0002007000000000, 0.0006926000000000 ] - [ 0.0008549400000000, -0.0004442000000000, -0.0000938900000000 ] - [ -0.0001915000000000, -0.0002795300000000, 0.0001372400000000 ] - [ -0.0000337700000000, 0.0000623400000000, -0.0001245300000000 ] - [ -0.0006475600000000, 0.0000600900000000, -0.0002639500000000 ] - [ 0.0002507000000000, 0.0005459300000000, 0.0002608600000000 ] - [ -0.0001438600000000, 0.0001013900000000, -0.0001661100000000 ] - [ -0.0009089900000000, -0.0002217700000000, 0.0000858000000000 ] - [ 0.0002330300000000, -0.0000713000000000, -0.0001157600000000 ] - [ -0.0001683200000000, 0.0001041300000000, 0.0002928700000000 ] - [ -0.0001630800000000, -0.0003512700000000, 0.0001190200000000 ] - [ 0.0001629300000000, 0.0003539300000000, 0.0001230000000000 ] - [ 0.0001927700000000, 0.0002691000000000, 0.0002199400000000 ] - [ 0.0002784300000000, -0.0001958500000000, 0.0001292600000000 ] - [ 0.0000091100000000, 0.0001737600000000, 0.0000197900000000 ] - [ 0.0000920500000000, 0.0001194600000000, -0.0001499000000000 ] - [ 0.0001262400000000, -0.0001006800000000, 0.0003150100000000 ] - [ 0.0000464100000000, 0.0002095600000000, -0.0000837100000000 ] - [ -0.0001589700000000, -0.0002059300000000, 0.0001457400000000 ] - [ -0.0002028600000000, 0.0000550500000000, 0.0002531100000000 ] - [ 0.0004002200000000, 0.0006590200000000, 0.0047420800000000 ] - [ -0.0001238100000000, 0.0000994400000000, 0.0003149700000000 ] - [ -0.0003205200000000, 0.0001324700000000, 0.0001363600000000 ] - [ -0.0002111800000000, 0.0001647600000000, -0.0000057300000000 ] - [ -0.0002103800000000, -0.0003306200000000, 0.0003803800000000 ] - [ 0.0006350200000000, 0.0002436800000000, 0.0000240800000000 ] - [ 0.0002540300000000, -0.0002000100000000, 0.0001102700000000 ] - [ 0.0004388600000000, -0.0001103900000000, 0.0002764000000000 ] - [ -0.0000097000000000, -0.0001742600000000, 0.0000183000000000 ] - [ -0.0003410900000000, -0.0002301400000000, 0.0000218700000000 ] - [ 0.0002099900000000, -0.0001676600000000, -0.0000071000000000 ] - [ 0.0005631500000000, 0.0002569200000000, -0.0005920600000000 ] - [ -0.0000841500000000, 0.0000632600000000, 0.0002119300000000 ] - [ 0.0007940100000000, 0.0001539000000000, -0.0005038400000000 ] - [ -0.0000909100000000, -0.0001193100000000, -0.0001583000000000 ] - [ -0.0005048400000000, -0.0002022900000000, -0.0015486100000000 ] - [ 0.0000017400000000, 0.0000016800000000, -0.0001432000000000 ] - [ -0.0000031300000000, 0.0000018200000000, 0.0002374300000000 ] - [ 0.0008082800000000, -0.0003819800000000, 0.0014901100000000 ] - [ 0.0001077700000000, 0.0001780100000000, 0.0001720300000000 ] - [ 0.0001550200000000, 0.0002061700000000, 0.0001466400000000 ] - [ -0.0003552900000000, -0.0001072500000000, 0.0000808400000000 ] - [ -0.0001179100000000, -0.0001447400000000, 0.0001177500000000 ] - [ 0.0000456400000000, 0.0001282900000000, 0.0003471400000000 ] - [ 0.0001709200000000, -0.0001034600000000, 0.0003035000000000 ] - [ 0.0002021000000000, -0.0000541200000000, 0.0002562700000000 ] - [ -0.0004481100000000, -0.0003913700000000, -0.0001453400000000 ] - [ -0.0002221500000000, 0.0000236300000000, -0.0000137200000000 ] - [ -0.0000391400000000, -0.0002104900000000, -0.0000826100000000 ] - [ -0.0002824400000000, 0.0001949100000000, 0.0001447100000000 ] - [ 0.0000075400000000, 0.0002512400000000, -0.0006645600000000 ]- atom: 36 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0033261900000000, 0.0001647700000000, -0.0010993400000000 ] - [ 0.0000012100000000, 0.0000037700000000, 0.0003591600000000 ] - [ 0.0001308300000000, 0.0001279200000000, 0.0007354000000000 ] - [ 0.0004201400000000, -0.0003240200000000, -0.0013436400000000 ] - [ -0.0000006100000000, -0.0000014900000000, 0.0001940200000000 ] - [ 0.0005842200000000, 0.0005426100000000, 0.0002918600000000 ] - [ 0.0000687300000000, 0.0000301800000000, 0.0002428500000000 ] - [ -0.0000216400000000, -0.0000088200000000, 0.0002989600000000 ] - [ -0.0000069200000000, -0.0000188800000000, -0.0004370900000000 ] - [ -0.0002335000000000, -0.0010194800000000, -0.0011738200000000 ] - [ 0.0000645200000000, -0.0001148700000000, 0.0006600200000000 ] - [ -0.0000020900000000, -0.0000006400000000, 0.0005330600000000 ] - [ -0.0000256700000000, 0.0000085200000000, -0.0002957700000000 ] - [ -0.0000006000000000, 0.0000002000000000, -0.0002820800000000 ] - [ 0.0000185300000000, -0.0000105400000000, 0.0005699800000000 ] - [ -0.0084946200000000, -0.0040053500000000, 0.0062879900000000 ] - [ -0.0003653200000000, -0.0000813700000000, 0.0005909700000000 ] - [ 0.0036130900000000, 0.0035334800000000, -0.0007081900000000 ] - [ 0.0000186000000000, 0.0003199200000000, 0.0000265500000000 ] - [ -0.0000323200000000, -0.0003524500000000, 0.0001112600000000 ] - [ -0.0224044700000000, 0.0050156600000000, -0.0113416500000000 ] - [ 0.0064841100000000, -0.0000589900000000, 0.0012350100000000 ] - [ -0.0024665000000000, -0.0026498700000000, -0.0016765400000000 ] - [ 0.0003413500000000, 0.0000917800000000, 0.0005942800000000 ] - [ 0.0003289800000000, -0.0001259100000000, -0.0006193500000000 ] - [ -0.0002984800000000, -0.0000781600000000, 0.0000311400000000 ] - [ -0.0020691100000000, 0.0001889100000000, 0.0019240800000000 ] - [ 0.0012570000000000, -0.0001295800000000, 0.0003374800000000 ] - [ 0.0003030800000000, 0.0000808500000000, 0.0000154500000000 ] - [ 0.0000537300000000, -0.0002966700000000, 0.0007122300000000 ] - [ -0.0000529800000000, 0.0002945600000000, 0.0006969700000000 ] - [ -0.0003525100000000, -0.0002107100000000, 0.0002567700000000 ] - [ -0.0002126100000000, 0.0000460500000000, -0.0002512700000000 ] - [ 0.0003265200000000, -0.0001141400000000, -0.0001841500000000 ] - [ 0.0011290800000000, -0.0018761300000000, -0.0019335000000000 ] - [ 0.0520278000000000, -0.0014103200000000, 0.0070820600000000 ] - [ -0.0030508600000000, 0.0002385600000000, 0.0007840500000000 ] - [ 0.0001307500000000, 0.0001518700000000, 0.0001844400000000 ] - [ 0.0003403500000000, 0.0001817500000000, 0.0004282800000000 ] - [ -0.0017935000000000, -0.0009858600000000, 0.0012083200000000 ] - [ -0.0001755800000000, 0.0000423400000000, -0.0003679400000000 ] - [ 0.0009332200000000, -0.0005561600000000, 0.0002417700000000 ] - [ 0.0002306000000000, 0.0002628100000000, -0.0004716400000000 ] - [ -0.0044767300000000, -0.0050218300000000, 0.0142153900000000 ] - [ 0.0023262100000000, -0.0003264600000000, 0.0015332500000000 ] - [ -0.0000122800000000, -0.0001753900000000, -0.0000242000000000 ] - [ -0.0102994500000000, 0.0083274400000000, -0.0053599300000000 ] - [ -0.0002208300000000, 0.0002557300000000, -0.0003026000000000 ] - [ -0.0017599000000000, -0.0006674700000000, 0.0005075100000000 ] - [ -0.0001251500000000, -0.0001318800000000, 0.0001821400000000 ] - [ 0.0002157700000000, 0.0001845500000000, -0.0001644800000000 ] - [ -0.0000139100000000, 0.0000121500000000, -0.0002538900000000 ] - [ 0.0002335700000000, -0.0002331300000000, -0.0002022100000000 ] - [ 0.0005615700000000, 0.0010230100000000, 0.0007757500000000 ] - [ -0.0002248100000000, -0.0001870700000000, -0.0001662900000000 ] - [ 0.0004648700000000, 0.0036780100000000, 0.0026706100000000 ] - [ 0.0001720100000000, 0.0003475900000000, -0.0001148900000000 ] - [ -0.0001835400000000, 0.0001749000000000, -0.0000271400000000 ] - [ 0.0002140500000000, -0.0000372200000000, -0.0002532500000000 ] - [ 0.0012491000000000, 0.0031517300000000, -0.0005275600000000 ] - [ 0.0001099900000000, -0.0000972600000000, -0.0003044900000000 ] - [ -0.0067098400000000, -0.0072858700000000, -0.0102170500000000 ] - [ -0.0006329700000000, 0.0001345000000000, 0.0004741600000000 ] - [ 0.0000036400000000, 0.0001745600000000, -0.0000337500000000 ] - [ 0.0000876900000000, 0.0002032800000000, 0.0001327300000000 ] - [ -0.0014687100000000, 0.0007982400000000, 0.0007467300000000 ] - [ -0.0000731500000000, -0.0001993400000000, 0.0001550400000000 ] - [ 0.0000013700000000, -0.0000023800000000, 0.0001614600000000 ] - [ 0.0001748600000000, -0.0001919800000000, -0.0000242100000000 ] - [ -0.0006299400000000, -0.0003238200000000, -0.0004125000000000 ] - [ -0.0004431800000000, 0.0003429300000000, 0.0004436200000000 ] - [ -0.0001745300000000, -0.0003494300000000, -0.0001150000000000 ] - [ -0.0003212400000000, 0.0000565000000000, -0.0001487600000000 ] - [ 0.0005387700000000, -0.0004706300000000, -0.0000766200000000 ] - [ -0.0008794300000000, -0.0001809600000000, -0.0002237800000000 ] - [ -0.0001005900000000, 0.0000942900000000, -0.0003109400000000 ] - [ 0.0004965100000000, 0.0003223900000000, -0.0004276000000000 ] - [ 0.0001188500000000, -0.0000465700000000, -0.0001597800000000 ] - [ -0.0001856600000000, 0.0000115800000000, -0.0000234800000000 ] - [ -0.0002024600000000, -0.0002727300000000, -0.0001509500000000 ] - [ 0.0002019100000000, 0.0002737100000000, -0.0001520700000000 ] - [ 0.0000002800000000, -0.0000267000000000, 0.0002511200000000 ] - [ 0.0003471100000000, -0.0001697100000000, -0.0001056200000000 ] - [ 0.0001102100000000, 0.0001792200000000, -0.0002983200000000 ] - [ 0.0001030300000000, 0.0001250600000000, -0.0003262400000000 ] - [ 0.0001172000000000, -0.0000952700000000, 0.0001567300000000 ] - [ 0.0000526400000000, 0.0002061400000000, -0.0002621400000000 ] - [ -0.0001729500000000, -0.0002054700000000, 0.0000043000000000 ] - [ -0.0002136400000000, 0.0000454800000000, 0.0000872100000000 ] - [ -0.0005190000000000, -0.0010255900000000, -0.0045220700000000 ] - [ -0.0001218500000000, 0.0000957500000000, 0.0001569800000000 ] - [ -0.0003049400000000, 0.0002343900000000, -0.0001663700000000 ] - [ -0.0002012900000000, 0.0001663000000000, -0.0001473900000000 ] - [ 0.0000142200000000, 0.0000882800000000, 0.0000926500000000 ] - [ -0.0003061700000000, 0.0001667400000000, -0.0001774600000000 ] - [ -0.0002541000000000, 0.0002000000000000, -0.0004962200000000 ] - [ 0.0001865100000000, -0.0002545300000000, -0.0003082100000000 ] - [ -0.0001097700000000, -0.0001795600000000, -0.0002969100000000 ] - [ 0.0000120400000000, -0.0001810300000000, -0.0001746100000000 ] - [ 0.0002006200000000, -0.0001651400000000, -0.0001467300000000 ] - [ -0.0002016100000000, 0.0003667400000000, 0.0006209500000000 ] - [ -0.0003288700000000, 0.0002701300000000, -0.0000623400000000 ] - [ -0.0003823200000000, -0.0002569200000000, 0.0001534800000000 ] - [ -0.0001049000000000, -0.0001244700000000, -0.0003172900000000 ] - [ 0.0007465400000000, 0.0000059000000000, 0.0010773400000000 ] - [ -0.0000027100000000, -0.0000018100000000, -0.0002405300000000 ] - [ 0.0000019800000000, -0.0000016200000000, 0.0001440800000000 ] - [ -0.0006989400000000, 0.0007465300000000, -0.0012414500000000 ] - [ -0.0000110400000000, 0.0002378400000000, 0.0001699700000000 ] - [ 0.0001737700000000, 0.0002053400000000, 0.0000035100000000 ] - [ 0.0002556300000000, -0.0003091500000000, 0.0002621900000000 ] - [ 0.0001158700000000, 0.0001439900000000, 0.0002647800000000 ] - [ 0.0003657100000000, -0.0004621600000000, -0.0001978200000000 ] - [ 0.0001814500000000, -0.0000143700000000, -0.0000335600000000 ] - [ 0.0002118600000000, -0.0000455900000000, 0.0000853000000000 ] - [ 0.0000820500000000, -0.0002340500000000, 0.0001776500000000 ] - [ -0.0001318900000000, 0.0000958400000000, -0.0002618100000000 ] - [ -0.0000618400000000, -0.0002043100000000, -0.0002627900000000 ] - [ -0.0003474400000000, 0.0001687000000000, -0.0001204600000000 ] - [ -0.0002562800000000, -0.0000526900000000, 0.0001886600000000 ]- atom: 36 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018253600000000, 0.0024163500000000, -0.0021355200000000 ] - [ 0.0000102800000000, 0.0000193600000000, 0.0006580000000000 ] - [ 0.0006124600000000, 0.0006327900000000, 0.0006022200000000 ] - [ -0.0006898600000000, 0.0014469200000000, -0.0004566000000000 ] - [ 0.0000048400000000, -0.0000077800000000, 0.0004999000000000 ] - [ -0.0002615400000000, -0.0008194200000000, -0.0012682300000000 ] - [ 0.0000545800000000, -0.0000492000000000, 0.0003987200000000 ] - [ -0.0000242700000000, -0.0000258100000000, 0.0006275100000000 ] - [ -0.0000888800000000, -0.0002185100000000, -0.0002280200000000 ] - [ 0.0007003800000000, -0.0017070300000000, -0.0017232800000000 ] - [ 0.0001439800000000, -0.0005322200000000, 0.0007579500000000 ] - [ -0.0000049000000000, -0.0000043800000000, 0.0006801700000000 ] - [ -0.0000256500000000, 0.0000271700000000, -0.0001101400000000 ] - [ -0.0000009500000000, 0.0000029900000000, -0.0001340600000000 ] - [ 0.0000164500000000, 0.0000068300000000, 0.0006978700000000 ] - [ 0.0028375200000000, 0.0036371700000000, -0.0029483900000000 ] - [ -0.0003674700000000, -0.0000352000000000, 0.0010361400000000 ] - [ -0.0015681200000000, -0.0031746700000000, -0.0042461700000000 ] - [ -0.0000528300000000, 0.0002396200000000, 0.0002554000000000 ] - [ 0.0000078200000000, -0.0004171200000000, 0.0006811300000000 ] - [ -0.0056645900000000, 0.0304161900000000, -0.0318985000000000 ] - [ 0.0031308500000000, -0.0012693900000000, -0.0004833200000000 ] - [ -0.0012954000000000, -0.0104997300000000, -0.0010221200000000 ] - [ 0.0002551100000000, 0.0000935900000000, 0.0010703000000000 ] - [ -0.0005160000000000, 0.0006220300000000, 0.0002235200000000 ] - [ -0.0002951600000000, -0.0000821400000000, 0.0004281500000000 ] - [ 0.0002647100000000, 0.0019256900000000, 0.0009991800000000 ] - [ -0.0001097600000000, -0.0005472200000000, 0.0007262000000000 ] - [ 0.0003013000000000, 0.0000832900000000, 0.0004198900000000 ] - [ 0.0000577200000000, -0.0002875100000000, 0.0011412200000000 ] - [ -0.0000551300000000, 0.0002960900000000, 0.0011167900000000 ] - [ 0.0002116700000000, -0.0015552400000000, 0.0014739500000000 ] - [ -0.0001976400000000, 0.0000741200000000, -0.0003459400000000 ] - [ 0.0002747200000000, -0.0002627400000000, -0.0004516000000000 ] - [ 0.0016548300000000, -0.0043892600000000, -0.0043364900000000 ] - [ 0.0005797600000000, -0.0482595000000000, 0.0387933100000000 ] - [ 0.0002721700000000, 0.0015867900000000, 0.0018994500000000 ] - [ 0.0001277400000000, 0.0001879900000000, 0.0000971500000000 ] - [ 0.0003120300000000, 0.0003844000000000, 0.0004119200000000 ] - [ -0.0004459000000000, -0.0004892300000000, 0.0012261800000000 ] - [ 0.0001888200000000, 0.0012235400000000, 0.0000343600000000 ] - [ -0.0001183000000000, 0.0022888500000000, 0.0014891400000000 ] - [ -0.0037454000000000, 0.0014235900000000, -0.0009380300000000 ] - [ 0.0066672200000000, -0.0028118400000000, -0.0035109000000000 ] - [ 0.0021019300000000, 0.0150170700000000, -0.0041011000000000 ] - [ 0.0000333400000000, -0.0001736700000000, -0.0001870000000000 ] - [ -0.0092691500000000, 0.0037082400000000, -0.0016767500000000 ] - [ -0.0001854900000000, 0.0003090500000000, -0.0006131700000000 ] - [ -0.0004567200000000, -0.0013447000000000, 0.0006703200000000 ] - [ -0.0000960900000000, -0.0000807600000000, 0.0000789600000000 ] - [ 0.0001753800000000, 0.0001855700000000, -0.0002348000000000 ] - [ -0.0000643600000000, 0.0000614200000000, -0.0003042100000000 ] - [ 0.0002303000000000, -0.0001897900000000, -0.0001351600000000 ] - [ 0.0002988100000000, 0.0018131200000000, 0.0012087000000000 ] - [ -0.0002020700000000, -0.0002023300000000, -0.0002431000000000 ] - [ -0.0021770000000000, 0.0058298200000000, 0.0051302200000000 ] - [ 0.0001478200000000, 0.0003920100000000, -0.0002739800000000 ] - [ -0.0002122800000000, 0.0001380600000000, -0.0001129300000000 ] - [ 0.0002121500000000, -0.0000260300000000, -0.0003536800000000 ] - [ 0.0007654900000000, 0.0028645600000000, -0.0005877600000000 ] - [ 0.0001376700000000, -0.0001065000000000, -0.0003856400000000 ] - [ 0.0037297700000000, -0.0021261600000000, 0.0071556400000000 ] - [ -0.0001812200000000, 0.0008903700000000, 0.0003677600000000 ] - [ -0.0000645400000000, 0.0001685600000000, -0.0002327600000000 ] - [ 0.0001121400000000, 0.0002206800000000, -0.0000505200000000 ] - [ -0.0000731900000000, 0.0005120500000000, 0.0008668400000000 ] - [ -0.0000214800000000, -0.0002109300000000, 0.0000827400000000 ] - [ 0.0000072400000000, -0.0000163300000000, 0.0000972500000000 ] - [ 0.0001793000000000, -0.0002176900000000, -0.0000881700000000 ] - [ 0.0004897300000000, -0.0003211400000000, 0.0011207000000000 ] - [ 0.0002556600000000, 0.0013687200000000, 0.0004979900000000 ] - [ -0.0001479000000000, -0.0004001500000000, -0.0002794400000000 ] - [ -0.0002484400000000, 0.0000754100000000, -0.0003376500000000 ] - [ -0.0003152900000000, 0.0004306000000000, 0.0004518100000000 ] - [ -0.0003143700000000, 0.0001577600000000, -0.0002145700000000 ] - [ -0.0000893400000000, 0.0000932400000000, -0.0004226100000000 ] - [ -0.0003444500000000, 0.0003935500000000, -0.0024463300000000 ] - [ 0.0001774200000000, -0.0001165400000000, -0.0003699300000000 ] - [ -0.0001691700000000, -0.0000368800000000, -0.0001909100000000 ] - [ -0.0002213800000000, -0.0002271500000000, -0.0003052700000000 ] - [ 0.0002228400000000, 0.0002295600000000, -0.0003096600000000 ] - [ 0.0000632800000000, -0.0000240600000000, 0.0000610300000000 ] - [ 0.0003986700000000, -0.0001506800000000, -0.0002726900000000 ] - [ 0.0001675700000000, 0.0001828900000000, -0.0004814000000000 ] - [ 0.0001012600000000, 0.0001200800000000, -0.0004146700000000 ] - [ 0.0001192800000000, -0.0000935200000000, 0.0000660700000000 ] - [ 0.0000537600000000, 0.0002034300000000, -0.0003566600000000 ] - [ -0.0001706800000000, -0.0002071000000000, -0.0000811900000000 ] - [ -0.0002163100000000, 0.0000419600000000, -0.0000097300000000 ] - [ 0.0001975100000000, -0.0014230700000000, 0.0006249200000000 ] - [ -0.0001217600000000, 0.0000940000000000, 0.0000652300000000 ] - [ -0.0002294000000000, 0.0002622300000000, -0.0003297600000000 ] - [ -0.0002003000000000, 0.0001657200000000, -0.0002341400000000 ] - [ -0.0000975800000000, -0.0001221100000000, -0.0002625300000000 ] - [ 0.0001504100000000, 0.0000843300000000, -0.0000499000000000 ] - [ -0.0000973200000000, -0.0000734100000000, -0.0003314900000000 ] - [ 0.0001868500000000, -0.0002738700000000, -0.0003621400000000 ] - [ -0.0001658900000000, -0.0001833100000000, -0.0004803200000000 ] - [ -0.0003476900000000, 0.0000384300000000, -0.0001527000000000 ] - [ 0.0002015600000000, -0.0001613500000000, -0.0002327900000000 ] - [ 0.0001266800000000, 0.0001252200000000, 0.0007402600000000 ] - [ -0.0001187000000000, 0.0004769600000000, 0.0000488000000000 ] - [ 0.0003169700000000, -0.0003688900000000, -0.0005566300000000 ] - [ -0.0001030100000000, -0.0001252200000000, -0.0004096500000000 ] - [ 0.0002590300000000, -0.0008117400000000, -0.0000481900000000 ] - [ -0.0000002400000000, 0.0000011300000000, -0.0002938200000000 ] - [ 0.0000040000000000, -0.0000033000000000, 0.0000862900000000 ] - [ -0.0000964800000000, 0.0005825600000000, -0.0003174300000000 ] - [ 0.0000737600000000, 0.0002529900000000, -0.0000802400000000 ] - [ 0.0001714600000000, 0.0002084600000000, -0.0000812800000000 ] - [ 0.0000701000000000, -0.0002867900000000, 0.0000589900000000 ] - [ 0.0001559000000000, 0.0002403900000000, 0.0002144200000000 ] - [ 0.0001503500000000, -0.0004719700000000, 0.0000955300000000 ] - [ 0.0001678700000000, 0.0000415100000000, -0.0001967600000000 ] - [ 0.0002152900000000, -0.0000450800000000, -0.0000118400000000 ] - [ -0.0002614600000000, 0.0004550700000000, 0.0004268700000000 ] - [ -0.0002014700000000, 0.0002182400000000, -0.0005463100000000 ] - [ -0.0000603500000000, -0.0002021600000000, -0.0003511800000000 ] - [ -0.0003999100000000, 0.0001476500000000, -0.0002997700000000 ] - [ 0.0001293700000000, 0.0004315200000000, -0.0007234300000000 ]- atom: 36 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018481000000000, -0.0023898900000000, 0.0019673000000000 ] - [ -0.0000103000000000, -0.0000195200000000, -0.0005072100000000 ] - [ -0.0006137400000000, -0.0006317700000000, -0.0007510400000000 ] - [ 0.0006918700000000, -0.0014358700000000, 0.0006100700000000 ] - [ -0.0000047800000000, 0.0000074800000000, -0.0006491400000000 ] - [ 0.0002647500000000, 0.0008088500000000, 0.0014213000000000 ] - [ -0.0000541700000000, 0.0000475100000000, -0.0005486300000000 ] - [ 0.0000240800000000, 0.0000248700000000, -0.0004761000000000 ] - [ 0.0000882100000000, 0.0002165800000000, -0.0005861400000000 ] - [ -0.0007047700000000, 0.0016975300000000, 0.0009110800000000 ] - [ -0.0001429800000000, 0.0005291400000000, 0.0000575700000000 ] - [ 0.0000042500000000, 0.0000042400000000, 0.0001349100000000 ] - [ 0.0000248800000000, -0.0000267500000000, -0.0007040600000000 ] - [ 0.0000011800000000, -0.0000038000000000, -0.0006796000000000 ] - [ -0.0000156000000000, -0.0000074200000000, 0.0001165700000000 ] - [ -0.0027397000000000, -0.0036170700000000, 0.0036606600000000 ] - [ -0.0002162400000000, -0.0001121300000000, -0.0003428200000000 ] - [ 0.0009800000000000, 0.0030516700000000, 0.0035309600000000 ] - [ -0.0000941800000000, 0.0003435700000000, -0.0009455400000000 ] - [ 0.0001396000000000, -0.0001668800000000, -0.0013720000000000 ] - [ 0.0064276700000000, -0.0303646800000000, 0.0320029100000000 ] - [ -0.0029768300000000, 0.0006671600000000, 0.0011713600000000 ] - [ 0.0011627600000000, 0.0110578300000000, 0.0016657900000000 ] - [ 0.0003288900000000, 0.0000539100000000, -0.0003743000000000 ] - [ -0.0000638900000000, -0.0007723700000000, 0.0004644700000000 ] - [ -0.0002884500000000, -0.0000651000000000, -0.0011206000000000 ] - [ -0.0004111600000000, -0.0013299300000000, -0.0017014000000000 ] - [ 0.0002554200000000, -0.0000341600000000, -0.0014164600000000 ] - [ 0.0002820800000000, 0.0000631800000000, -0.0011123600000000 ] - [ 0.0000899000000000, -0.0002959000000000, -0.0004481600000000 ] - [ -0.0000924700000000, 0.0002873000000000, -0.0004232800000000 ] - [ 0.0003698900000000, 0.0016980100000000, -0.0007686100000000 ] - [ -0.0002169500000000, 0.0000256700000000, 0.0000008500000000 ] - [ 0.0000782900000000, 0.0001455300000000, 0.0001802400000000 ] - [ -0.0020289800000000, 0.0045268900000000, 0.0046307500000000 ] - [ -0.0012488400000000, 0.0479359300000000, -0.0396697900000000 ] - [ 0.0000967600000000, -0.0009614200000000, -0.0019211800000000 ] - [ 0.0000672700000000, 0.0000559400000000, 0.0003770100000000 ] - [ 0.0003099500000000, -0.0007461400000000, -0.0003737400000000 ] - [ 0.0005659900000000, 0.0008436400000000, -0.0014979000000000 ] - [ 0.0000075000000000, -0.0009765500000000, -0.0005075600000000 ] - [ 0.0003766200000000, -0.0024771900000000, -0.0010008800000000 ] - [ 0.0038330100000000, -0.0010114400000000, 0.0005861300000000 ] - [ -0.0069590100000000, 0.0024465500000000, 0.0036154000000000 ] - [ -0.0025535300000000, -0.0152254700000000, 0.0045724800000000 ] - [ -0.0001516700000000, -0.0001797500000000, 0.0004585100000000 ] - [ 0.0090978700000000, -0.0035166800000000, 0.0021785800000000 ] - [ -0.0004399900000000, 0.0000566300000000, 0.0005859100000000 ] - [ 0.0000448300000000, 0.0016742400000000, -0.0008194100000000 ] - [ -0.0000999900000000, -0.0001639700000000, 0.0003947900000000 ] - [ 0.0001546300000000, 0.0002257400000000, 0.0000823900000000 ] - [ 0.0000639600000000, -0.0000615400000000, -0.0000789700000000 ] - [ 0.0003980200000000, -0.0001744600000000, 0.0001089400000000 ] - [ -0.0004234400000000, -0.0021613500000000, -0.0014794900000000 ] - [ -0.0001284100000000, -0.0002097300000000, 0.0000905500000000 ] - [ 0.0025489500000000, -0.0061224200000000, -0.0052090300000000 ] - [ 0.0002160000000000, 0.0002339700000000, 0.0002981800000000 ] - [ -0.0001996500000000, 0.0001919700000000, 0.0002640800000000 ] - [ 0.0002032900000000, -0.0000747900000000, 0.0000088400000000 ] - [ -0.0009383400000000, -0.0030548000000000, 0.0001076500000000 ] - [ 0.0001069300000000, -0.0000889800000000, -0.0000891700000000 ] - [ -0.0037263500000000, 0.0020568400000000, -0.0075320700000000 ] - [ 0.0001720300000000, -0.0008803200000000, 0.0000175100000000 ] - [ 0.0001810500000000, 0.0001851700000000, 0.0005040100000000 ] - [ -0.0000120600000000, 0.0001937600000000, 0.0003938400000000 ] - [ 0.0004015800000000, -0.0001013600000000, -0.0007134400000000 ] - [ -0.0000789100000000, -0.0002049900000000, 0.0002617700000000 ] - [ -0.0000075400000000, 0.0000156900000000, 0.0002850600000000 ] - [ 0.0002324300000000, -0.0001140000000000, 0.0002390200000000 ] - [ -0.0001388800000000, 0.0001989700000000, -0.0008478000000000 ] - [ 0.0001607700000000, -0.0014641300000000, -0.0001522700000000 ] - [ -0.0002176600000000, -0.0002285400000000, 0.0003042500000000 ] - [ -0.0001049700000000, 0.0000422500000000, 0.0000656900000000 ] - [ 0.0002197500000000, -0.0008470100000000, -0.0007893300000000 ] - [ -0.0003121500000000, 0.0002084900000000, 0.0002413600000000 ] - [ -0.0001546100000000, 0.0001021400000000, -0.0000524400000000 ] - [ -0.0000709100000000, -0.0002979700000000, 0.0020867000000000 ] - [ 0.0001758300000000, -0.0000003200000000, 0.0000979100000000 ] - [ -0.0001840600000000, 0.0001535900000000, 0.0004644300000000 ] - [ -0.0001428900000000, -0.0003984000000000, 0.0002770200000000 ] - [ 0.0001427400000000, 0.0003987900000000, 0.0002842000000000 ] - [ 0.0001311900000000, 0.0002666600000000, 0.0004126200000000 ] - [ 0.0002269700000000, -0.0002157100000000, 0.0002995500000000 ] - [ -0.0000481700000000, 0.0001697300000000, 0.0002062600000000 ] - [ 0.0000946700000000, 0.0001239100000000, -0.0000593000000000 ] - [ 0.0001250400000000, -0.0001028200000000, 0.0004073600000000 ] - [ 0.0000464100000000, 0.0002118900000000, 0.0000130400000000 ] - [ -0.0001601800000000, -0.0002045200000000, 0.0002329300000000 ] - [ -0.0001991000000000, 0.0000586000000000, 0.0003519700000000 ] - [ -0.0003102200000000, 0.0010717600000000, -0.0003371900000000 ] - [ -0.0001229000000000, 0.0001008000000000, 0.0004082100000000 ] - [ -0.0003966400000000, 0.0001032600000000, 0.0003040000000000 ] - [ -0.0002111100000000, 0.0001649300000000, 0.0000827900000000 ] - [ -0.0000989600000000, -0.0001247900000000, 0.0007343400000000 ] - [ 0.0001807200000000, 0.0003274300000000, -0.0001018300000000 ] - [ 0.0000981100000000, 0.0000708500000000, -0.0000511900000000 ] - [ 0.0004410000000000, -0.0000904200000000, 0.0003349600000000 ] - [ 0.0000483600000000, -0.0001709300000000, 0.0002050000000000 ] - [ 0.0000159300000000, -0.0004498000000000, -0.0000005300000000 ] - [ 0.0002100400000000, -0.0001716400000000, 0.0000807600000000 ] - [ 0.0002366700000000, 0.0005015900000000, -0.0007118900000000 ] - [ -0.0002931200000000, -0.0001468200000000, 0.0001025700000000 ] - [ 0.0000976800000000, 0.0002656100000000, 0.0002134100000000 ] - [ -0.0000916900000000, -0.0001188300000000, -0.0000638100000000 ] - [ -0.0000157300000000, 0.0006171800000000, -0.0004169400000000 ] - [ 0.0000002700000000, -0.0000016300000000, -0.0000887400000000 ] - [ -0.0000040800000000, 0.0000030800000000, 0.0002963800000000 ] - [ 0.0002121000000000, -0.0002297500000000, 0.0005889500000000 ] - [ 0.0000272400000000, 0.0001611500000000, 0.0004229000000000 ] - [ 0.0001583600000000, 0.0002024900000000, 0.0002331600000000 ] - [ -0.0001704500000000, -0.0001290900000000, 0.0002867700000000 ] - [ -0.0001541600000000, -0.0002375400000000, 0.0001676300000000 ] - [ 0.0002612500000000, 0.0001429700000000, 0.0000565500000000 ] - [ 0.0001856700000000, -0.0001609800000000, 0.0004707400000000 ] - [ 0.0001995500000000, -0.0000554100000000, 0.0003553700000000 ] - [ -0.0001041600000000, -0.0010811900000000, -0.0004066900000000 ] - [ -0.0001522700000000, -0.0000988300000000, 0.0002717100000000 ] - [ -0.0000398000000000, -0.0002130700000000, 0.0000080800000000 ] - [ -0.0002281000000000, 0.0002159600000000, 0.0003267900000000 ] - [ -0.0003707300000000, -0.0002363600000000, 0.0002462900000000 ]- atom: 36 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0063646800000000, 0.0015683000000000, 0.0088027400000000 ] - [ -0.0000190800000000, -0.0000253500000000, -0.0019328500000000 ] - [ -0.0008733700000000, -0.0008402300000000, -0.0026685800000000 ] - [ 0.0019526100000000, -0.0016366100000000, -0.0008763400000000 ] - [ -0.0000061600000000, 0.0000078300000000, -0.0020595600000000 ] - [ -0.0010792500000000, -0.0013803400000000, 0.0033709700000000 ] - [ -0.0002115800000000, -0.0002493500000000, -0.0018114200000000 ] - [ 0.0000470700000000, -0.0000535400000000, -0.0018776800000000 ] - [ 0.0002787800000000, 0.0002423200000000, -0.0010223300000000 ] - [ 0.0006520400000000, -0.0010521600000000, 0.0023325000000000 ] - [ -0.0004170600000000, 0.0007443500000000, -0.0005612200000000 ] - [ 0.0000071700000000, 0.0000051800000000, -0.0005367700000000 ] - [ 0.0001057500000000, 0.0000661400000000, -0.0014051800000000 ] - [ 0.0000018600000000, -0.0000028000000000, -0.0013531200000000 ] - [ -0.0000750800000000, 0.0000684500000000, -0.0005636000000000 ] - [ -0.0027951500000000, -0.0022026400000000, 0.0066921800000000 ] - [ -0.0001442900000000, -0.0001961000000000, -0.0022285500000000 ] - [ -0.0040253600000000, -0.0032748600000000, 0.0072668400000000 ] - [ -0.0001045800000000, 0.0002889900000000, -0.0027345400000000 ] - [ 0.0001701800000000, -0.0000796400000000, -0.0033961800000000 ] - [ 0.0148670300000000, -0.0350395900000000, 0.0902627200000000 ] - [ -0.0025096400000000, 0.0013477900000000, 0.0074633100000000 ] - [ 0.0015013600000000, 0.0042515600000000, 0.0081605700000000 ] - [ 0.0003334300000000, 0.0001510200000000, -0.0021952600000000 ] - [ 0.0024290300000000, -0.0017909700000000, -0.0015304600000000 ] - [ -0.0002857000000000, -0.0000366600000000, -0.0030600500000000 ] - [ -0.0016816100000000, -0.0002955900000000, -0.0078118500000000 ] - [ 0.0003586500000000, 0.0010556900000000, -0.0011125000000000 ] - [ 0.0002647500000000, 0.0000188600000000, -0.0029723100000000 ] - [ 0.0001320300000000, -0.0002811700000000, -0.0023560900000000 ] - [ -0.0001331700000000, 0.0003149700000000, -0.0023406700000000 ] - [ 0.0006281700000000, 0.0025151600000000, -0.0015460400000000 ] - [ -0.0002350300000000, -0.0000008000000000, 0.0004290300000000 ] - [ -0.0000124600000000, 0.0004624200000000, 0.0010300100000000 ] - [ -0.0019825500000000, 0.0044184500000000, 0.0063088500000000 ] - [ -0.0078030400000000, 0.0400347300000000, -0.1234582200000000 ] - [ 0.0009654900000000, -0.0016063900000000, -0.0047860900000000 ] - [ 0.0000473200000000, 0.0000396100000000, 0.0007775100000000 ] - [ 0.0000855900000000, -0.0004305700000000, -0.0003025800000000 ] - [ 0.0015414100000000, 0.0009790000000000, -0.0042895800000000 ] - [ 0.0003470900000000, -0.0005472700000000, -0.0008311100000000 ] - [ 0.0002923500000000, -0.0007391700000000, -0.0021560800000000 ] - [ 0.0081826900000000, -0.0020716300000000, 0.0008581700000000 ] - [ -0.0163220600000000, -0.0026410900000000, 0.0073586100000000 ] - [ -0.0014518600000000, -0.0048670000000000, -0.0051972400000000 ] - [ -0.0004044500000000, -0.0001885900000000, 0.0012874400000000 ] - [ 0.0048395300000000, -0.0021327600000000, -0.0050713000000000 ] - [ -0.0006633100000000, -0.0001103100000000, 0.0014678000000000 ] - [ 0.0002064600000000, 0.0009764100000000, -0.0018905100000000 ] - [ -0.0000996900000000, -0.0001827800000000, 0.0007339300000000 ] - [ 0.0001453300000000, 0.0002578300000000, 0.0004896400000000 ] - [ 0.0001019400000000, -0.0000900900000000, 0.0001804100000000 ] - [ 0.0006319900000000, -0.0000304500000000, 0.0007535900000000 ] - [ -0.0013316800000000, -0.0014246100000000, -0.0042449200000000 ] - [ -0.0000952400000000, -0.0002382400000000, 0.0004971900000000 ] - [ -0.0019576300000000, 0.0038704000000000, -0.0004174100000000 ] - [ 0.0003074400000000, 0.0000265900000000, 0.0010223100000000 ] - [ -0.0002056100000000, 0.0001710000000000, 0.0006828100000000 ] - [ 0.0002163400000000, -0.0000649700000000, 0.0004559800000000 ] - [ -0.0033981000000000, -0.0088111200000000, 0.0008225700000000 ] - [ 0.0000897600000000, -0.0000703400000000, 0.0003180800000000 ] - [ 0.0126151200000000, 0.0120352900000000, 0.0061197900000000 ] - [ -0.0003417800000000, -0.0007081000000000, -0.0007164200000000 ] - [ 0.0004506900000000, 0.0001984500000000, 0.0013589400000000 ] - [ -0.0000519400000000, 0.0001599300000000, 0.0008174700000000 ] - [ 0.0005707800000000, -0.0002166700000000, -0.0015541700000000 ] - [ -0.0001140800000000, -0.0001616800000000, 0.0006432400000000 ] - [ -0.0000214000000000, 0.0000113700000000, 0.0005373600000000 ] - [ 0.0002490900000000, -0.0000554200000000, 0.0006435900000000 ] - [ 0.0006017700000000, 0.0007990200000000, -0.0001196500000000 ] - [ 0.0003239800000000, -0.0004719000000000, -0.0015526800000000 ] - [ -0.0003091100000000, -0.0000218700000000, 0.0010226200000000 ] - [ -0.0000562100000000, -0.0002632700000000, 0.0008605500000000 ] - [ 0.0003558300000000, -0.0003274700000000, -0.0009830000000000 ] - [ -0.0007074900000000, -0.0002364600000000, -0.0002979100000000 ] - [ -0.0001708300000000, 0.0000941200000000, 0.0003683600000000 ] - [ -0.0000732800000000, -0.0018531500000000, 0.0031099400000000 ] - [ 0.0001242800000000, 0.0003523800000000, 0.0009999500000000 ] - [ -0.0001989600000000, 0.0004212700000000, 0.0012705300000000 ] - [ -0.0000472500000000, -0.0006041900000000, 0.0009947000000000 ] - [ 0.0000448600000000, 0.0006114600000000, 0.0010133400000000 ] - [ 0.0000081900000000, -0.0000080200000000, 0.0006983400000000 ] - [ -0.0000013500000000, -0.0003156800000000, 0.0010420200000000 ] - [ -0.0003110600000000, 0.0001558700000000, 0.0010488500000000 ] - [ 0.0000837600000000, 0.0001079600000000, 0.0003839800000000 ] - [ 0.0001330900000000, -0.0001144800000000, 0.0008307100000000 ] - [ 0.0000364700000000, 0.0002253500000000, 0.0004451500000000 ] - [ -0.0001524600000000, -0.0001934000000000, 0.0006188000000000 ] - [ -0.0001808800000000, 0.0000728800000000, 0.0007944300000000 ] - [ 0.0037220900000000, 0.0011704500000000, 0.0051120600000000 ] - [ -0.0001262300000000, 0.0001115500000000, 0.0008256700000000 ] - [ -0.0004359600000000, -0.0000058300000000, 0.0007548300000000 ] - [ -0.0002211900000000, 0.0001796600000000, 0.0004715300000000 ] - [ -0.0002266100000000, -0.0006509000000000, 0.0012970400000000 ] - [ 0.0001000500000000, 0.0005853100000000, 0.0000573300000000 ] - [ 0.0010644700000000, -0.0007832700000000, 0.0002276100000000 ] - [ 0.0009125000000000, 0.0001038900000000, 0.0014619700000000 ] - [ 0.0003115700000000, -0.0001558600000000, 0.0010488700000000 ] - [ 0.0002712900000000, -0.0005927600000000, 0.0000520600000000 ] - [ 0.0002203500000000, -0.0001786800000000, 0.0004698100000000 ] - [ -0.0004237800000000, 0.0010378100000000, -0.0011172700000000 ] - [ -0.0003864400000000, -0.0000688200000000, 0.0000793100000000 ] - [ -0.0004944100000000, -0.0002520900000000, 0.0002254800000000 ] - [ -0.0000817900000000, -0.0001246800000000, 0.0003398800000000 ] - [ -0.0014356200000000, 0.0011016400000000, 0.0037308200000000 ] - [ 0.0000088900000000, 0.0000108700000000, 0.0001649500000000 ] - [ -0.0000048000000000, -0.0000006900000000, 0.0005531200000000 ] - [ -0.0000370100000000, -0.0001281700000000, -0.0007348400000000 ] - [ -0.0001192200000000, 0.0001494700000000, 0.0006529800000000 ] - [ 0.0001407200000000, 0.0001969400000000, 0.0006251600000000 ] - [ -0.0005173900000000, 0.0000577600000000, 0.0013758000000000 ] - [ -0.0001855000000000, 0.0001762100000000, 0.0003209100000000 ] - [ 0.0005655200000000, 0.0010146500000000, 0.0005736000000000 ] - [ 0.0002130300000000, -0.0003951300000000, 0.0013187900000000 ] - [ 0.0001776600000000, -0.0000773600000000, 0.0008072700000000 ] - [ -0.0000218600000000, -0.0007301100000000, -0.0008776000000000 ] - [ -0.0001359000000000, -0.0002482800000000, 0.0009775900000000 ] - [ -0.0000120400000000, -0.0002329600000000, 0.0004633300000000 ] - [ -0.0000274600000000, 0.0002993500000000, 0.0010421000000000 ] - [ -0.0007169700000000, -0.0004608000000000, 0.0000734600000000 ]- atom: 36 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0062917700000000, -0.0015466100000000, -0.0089874100000000 ] - [ 0.0000184200000000, 0.0000249800000000, 0.0020784300000000 ] - [ 0.0008650700000000, 0.0008298900000000, 0.0025098900000000 ] - [ -0.0019437600000000, 0.0016188200000000, 0.0010423400000000 ] - [ 0.0000055400000000, -0.0000077400000000, 0.0019057100000000 ] - [ 0.0010770500000000, 0.0013826400000000, -0.0032346000000000 ] - [ 0.0002120300000000, 0.0002502300000000, 0.0016563700000000 ] - [ -0.0000477500000000, 0.0000535600000000, 0.0020238800000000 ] - [ -0.0002771600000000, -0.0002389200000000, 0.0002088400000000 ] - [ -0.0006473900000000, 0.0010463100000000, -0.0031545500000000 ] - [ 0.0004125700000000, -0.0007344700000000, 0.0013703000000000 ] - [ -0.0000081900000000, -0.0000050000000000, 0.0013496000000000 ] - [ -0.0001074800000000, -0.0000663300000000, 0.0005894800000000 ] - [ -0.0000021200000000, 0.0000021300000000, 0.0005372400000000 ] - [ 0.0000757600000000, -0.0000693700000000, 0.0013757900000000 ] - [ 0.0031310000000000, 0.0024128300000000, -0.0061318900000000 ] - [ -0.0004389600000000, 0.0000490100000000, 0.0029181900000000 ] - [ 0.0034424900000000, 0.0031291000000000, -0.0078885600000000 ] - [ -0.0000444000000000, 0.0002959700000000, 0.0020410000000000 ] - [ -0.0000209300000000, -0.0005022000000000, 0.0026934200000000 ] - [ -0.0131758300000000, 0.0326970200000000, -0.0863891200000000 ] - [ 0.0026393200000000, -0.0019243000000000, -0.0066917800000000 ] - [ -0.0016443300000000, -0.0035829400000000, -0.0073812200000000 ] - [ 0.0002507700000000, -0.0000040800000000, 0.0028848500000000 ] - [ -0.0030270400000000, 0.0016455500000000, 0.0022146000000000 ] - [ -0.0002989900000000, -0.0001102800000000, 0.0023617800000000 ] - [ 0.0015461700000000, 0.0008818000000000, 0.0071323500000000 ] - [ -0.0002141500000000, -0.0016437000000000, 0.0004001100000000 ] - [ 0.0003188500000000, 0.0001275300000000, 0.0022737400000000 ] - [ 0.0000151600000000, -0.0003027100000000, 0.0030417400000000 ] - [ -0.0000152600000000, 0.0002690500000000, 0.0030271300000000 ] - [ -0.0000477000000000, -0.0023753800000000, 0.0022299600000000 ] - [ -0.0001800700000000, 0.0001002300000000, -0.0007721400000000 ] - [ 0.0003628100000000, -0.0005769900000000, -0.0013002300000000 ] - [ 0.0016037800000000, -0.0042529500000000, -0.0059795700000000 ] - [ 0.0062570600000000, -0.0384707800000000, 0.1191113000000000 ] - [ -0.0005979400000000, 0.0022150800000000, 0.0047343400000000 ] - [ 0.0001461300000000, 0.0002029400000000, -0.0003020700000000 ] - [ 0.0005416800000000, 0.0000547500000000, 0.0003116400000000 ] - [ -0.0014134900000000, -0.0006147700000000, 0.0039996000000000 ] - [ -0.0001490500000000, 0.0007821800000000, 0.0003497400000000 ] - [ -0.0000560300000000, 0.0005314700000000, 0.0026134400000000 ] - [ -0.0079508800000000, 0.0024616600000000, -0.0011802800000000 ] - [ 0.0157095400000000, 0.0021813000000000, -0.0071366200000000 ] - [ 0.0010300500000000, 0.0050101600000000, 0.0054539800000000 ] - [ 0.0002850300000000, -0.0001643900000000, -0.0010129000000000 ] - [ -0.0051134500000000, 0.0023627200000000, 0.0054490800000000 ] - [ 0.0000351200000000, 0.0004742900000000, -0.0014848800000000 ] - [ -0.0006160700000000, -0.0006346500000000, 0.0017225600000000 ] - [ -0.0000964900000000, -0.0000626700000000, -0.0002585800000000 ] - [ 0.0001838600000000, 0.0001541400000000, -0.0006402000000000 ] - [ -0.0001016500000000, 0.0000890000000000, -0.0005616900000000 ] - [ -0.0000030500000000, -0.0003333100000000, -0.0007788600000000 ] - [ 0.0012139700000000, 0.0010564100000000, 0.0039644000000000 ] - [ -0.0002350400000000, -0.0001736200000000, -0.0006475700000000 ] - [ 0.0023550400000000, -0.0041949200000000, 0.0002411300000000 ] - [ 0.0000557200000000, 0.0005989500000000, -0.0009950500000000 ] - [ -0.0002070700000000, 0.0001600100000000, -0.0005304100000000 ] - [ 0.0001982800000000, -0.0000362000000000, -0.0007986200000000 ] - [ 0.0031364400000000, 0.0084274800000000, -0.0012737500000000 ] - [ 0.0001545600000000, -0.0001247800000000, -0.0007912800000000 ] - [ -0.0124216200000000, -0.0118628600000000, -0.0064356500000000 ] - [ 0.0003449100000000, 0.0007000200000000, 0.0010915400000000 ] - [ -0.0003336100000000, 0.0001553200000000, -0.0010839400000000 ] - [ 0.0001499600000000, 0.0002546600000000, -0.0004720600000000 ] - [ -0.0002319500000000, 0.0006245000000000, 0.0016939200000000 ] - [ 0.0000135100000000, -0.0002541100000000, -0.0002992500000000 ] - [ 0.0000206800000000, -0.0000112100000000, -0.0001544300000000 ] - [ 0.0001626100000000, -0.0002755600000000, -0.0004908800000000 ] - [ -0.0002477600000000, -0.0009096100000000, 0.0003814800000000 ] - [ 0.0000875300000000, 0.0003701800000000, 0.0018881400000000 ] - [ -0.0000567800000000, -0.0006057100000000, -0.0009946000000000 ] - [ -0.0002952700000000, 0.0003816200000000, -0.0011315300000000 ] - [ -0.0004565900000000, -0.0000950300000000, 0.0006276900000000 ] - [ 0.0000779600000000, 0.0005962300000000, 0.0003164200000000 ] - [ -0.0000744500000000, 0.0001014900000000, -0.0008409400000000 ] - [ -0.0003425200000000, 0.0019699700000000, -0.0034744800000000 ] - [ 0.0002282600000000, -0.0004686600000000, -0.0012690200000000 ] - [ -0.0001544200000000, -0.0003038400000000, -0.0009938400000000 ] - [ -0.0003168000000000, -0.0000218700000000, -0.0010203500000000 ] - [ 0.0003195100000000, 0.0000179200000000, -0.0010359300000000 ] - [ 0.0001870000000000, 0.0002539800000000, -0.0002216500000000 ] - [ 0.0006260300000000, -0.0000505800000000, -0.0010125300000000 ] - [ 0.0004287400000000, 0.0001966000000000, -0.0013203100000000 ] - [ 0.0001116900000000, 0.0001365100000000, -0.0008562400000000 ] - [ 0.0001109200000000, -0.0000815800000000, -0.0003557700000000 ] - [ 0.0000628300000000, 0.0001902900000000, -0.0007863700000000 ] - [ -0.0001789400000000, -0.0002179900000000, -0.0004654400000000 ] - [ -0.0002348800000000, 0.0000277300000000, -0.0004504100000000 ] - [ -0.0039074700000000, -0.0015457400000000, -0.0048862000000000 ] - [ -0.0001190500000000, 0.0000834600000000, -0.0003505800000000 ] - [ -0.0001925700000000, 0.0003708100000000, -0.0007750900000000 ] - [ -0.0001905800000000, 0.0001516500000000, -0.0006211100000000 ] - [ 0.0000304100000000, 0.0004078200000000, -0.0008235200000000 ] - [ 0.0002314100000000, -0.0001744300000000, -0.0002065200000000 ] - [ -0.0010704600000000, 0.0007870900000000, -0.0006083300000000 ] - [ -0.0002858500000000, -0.0004678400000000, -0.0014883000000000 ] - [ -0.0004283200000000, -0.0001977600000000, -0.0013203800000000 ] - [ -0.0006040800000000, 0.0001815500000000, -0.0002012800000000 ] - [ 0.0001906300000000, -0.0001545200000000, -0.0006200400000000 ] - [ 0.0007892000000000, -0.0004147700000000, 0.0011513900000000 ] - [ -0.0000253700000000, 0.0003972500000000, 0.0000761200000000 ] - [ 0.0009124800000000, 0.0001544700000000, -0.0005624700000000 ] - [ -0.0001133700000000, -0.0001192800000000, -0.0008113200000000 ] - [ 0.0016974600000000, -0.0013080700000000, -0.0042404900000000 ] - [ -0.0000093700000000, -0.0000112200000000, -0.0005460500000000 ] - [ 0.0000042600000000, 0.0000007400000000, -0.0001695200000000 ] - [ 0.0001577500000000, 0.0004764400000000, 0.0010251500000000 ] - [ 0.0002203900000000, 0.0002646700000000, -0.0003066500000000 ] - [ 0.0001887000000000, 0.0002141700000000, -0.0004717800000000 ] - [ 0.0004180700000000, -0.0004741100000000, -0.0010336300000000 ] - [ 0.0001857000000000, -0.0001776400000000, 0.0000629600000000 ] - [ -0.0001556400000000, -0.0013491800000000, -0.0004207500000000 ] - [ 0.0001396200000000, 0.0002751300000000, -0.0010420100000000 ] - [ 0.0002365600000000, -0.0000227100000000, -0.0004621500000000 ] - [ -0.0003449300000000, 0.0001039200000000, 0.0009116100000000 ] - [ -0.0002178700000000, 0.0003654500000000, -0.0012468100000000 ] - [ -0.0000883500000000, -0.0001821100000000, -0.0008042700000000 ] - [ -0.0006004700000000, 0.0000647300000000, -0.0010123500000000 ] - [ 0.0004753000000000, 0.0006564900000000, -0.0005433300000000 ]- atom: 38 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000188000000000, -0.0000199400000000, -0.0001531900000000 ] - [ -0.0002986300000000, -0.0006868500000000, -0.0006124900000000 ] - [ -0.0009708800000000, -0.0006985700000000, 0.0005718600000000 ] - [ 0.0000943300000000, -0.0005355600000000, -0.0008562800000000 ] - [ -0.0001450900000000, 0.0003936600000000, -0.0006892600000000 ] - [ 0.0000048400000000, 0.0000039000000000, 0.0000251200000000 ] - [ 0.0000017700000000, 0.0000050300000000, -0.0001052000000000 ] - [ -0.0000012500000000, 0.0000145900000000, 0.0000213000000000 ] - [ 0.0042668500000000, -0.0002920200000000, 0.0014432000000000 ] - [ -0.0000068900000000, 0.0000057400000000, -0.0004095900000000 ] - [ -0.0016783900000000, -0.0001267800000000, 0.0024178200000000 ] - [ 0.0000987500000000, 0.0002971100000000, 0.0007368400000000 ] - [ 0.0000004700000000, -0.0000034400000000, -0.0004229400000000 ] - [ -0.0001252500000000, -0.0002501800000000, -0.0000956700000000 ] - [ -0.0000010500000000, -0.0000053900000000, 0.0003955600000000 ] - [ -0.0000058300000000, -0.0000042400000000, 0.0004049600000000 ] - [ 0.0155969800000000, 0.0030965900000000, 0.0010972000000000 ] - [ -0.0007615800000000, -0.0000645700000000, -0.0002099000000000 ] - [ -0.0113824800000000, 0.0038914300000000, 0.0016707200000000 ] - [ 0.0126002100000000, 0.0019758900000000, 0.0020241100000000 ] - [ 0.0004768600000000, -0.0000861100000000, 0.0002512900000000 ] - [ -0.0005102300000000, -0.0002852300000000, -0.0000251900000000 ] - [ 0.0007790900000000, 0.0006367500000000, -0.0000209900000000 ] - [ -0.0024895500000000, 0.0002432500000000, 0.0021659400000000 ] - [ -0.0002982300000000, -0.0000745100000000, 0.0003039100000000 ] - [ -0.0001955200000000, -0.0001467800000000, -0.0004510100000000 ] - [ -0.0000659700000000, 0.0002910400000000, -0.0003860600000000 ] - [ 0.0000663200000000, -0.0002949400000000, -0.0003904900000000 ] - [ 0.0001662800000000, 0.0001187900000000, -0.0002248000000000 ] - [ 0.0002067000000000, -0.0002926200000000, 0.0004484200000000 ] - [ -0.0001911800000000, 0.0001800100000000, 0.0002102400000000 ] - [ 0.0002945300000000, 0.0000752700000000, 0.0003071400000000 ] - [ 0.0005762100000000, -0.0000075300000000, -0.0003970800000000 ] - [ -0.0022109000000000, 0.0016837800000000, 0.0011275500000000 ] - [ -0.0004319000000000, 0.0001998900000000, -0.0002110200000000 ] - [ -0.0002164000000000, -0.0002823900000000, -0.0000635700000000 ] - [ 0.0002091500000000, 0.0003152000000000, -0.0000133200000000 ] - [ -0.0452409700000000, -0.0169398100000000, -0.0116736400000000 ] - [ -0.0004004100000000, -0.0000786000000000, 0.0012202800000000 ] - [ 0.0000438000000000, 0.0001667500000000, -0.0000863700000000 ] - [ 0.0003457300000000, 0.0001396100000000, -0.0002380700000000 ] - [ 0.0000588300000000, -0.0000831800000000, 0.0001848100000000 ] - [ 0.0002784700000000, 0.0002272000000000, -0.0004846500000000 ] - [ -0.0003832000000000, -0.0001517000000000, 0.0001128000000000 ] - [ -0.0002656600000000, -0.0000464100000000, 0.0001057100000000 ] - [ 0.0005492700000000, -0.0004039800000000, 0.0000218800000000 ] - [ -0.0000251500000000, 0.0000716600000000, 0.0001881200000000 ] - [ 0.0033065200000000, 0.0085485400000000, -0.0022708100000000 ] - [ -0.0001274500000000, 0.0001710100000000, 0.0000125400000000 ] - [ 0.0014796200000000, -0.0007229400000000, -0.0002037100000000 ] - [ -0.0003992600000000, -0.0049145200000000, 0.0035621700000000 ] - [ 0.0102124500000000, -0.0002307000000000, 0.0042231800000000 ] - [ 0.0026991500000000, -0.0006456100000000, 0.0006215100000000 ] - [ -0.0000462500000000, -0.0001679300000000, -0.0000871700000000 ] - [ 0.0013277600000000, -0.0000512500000000, 0.0000422600000000 ] - [ 0.0001080000000000, -0.0001242600000000, 0.0000284900000000 ] - [ -0.0011575300000000, 0.0011667500000000, -0.0032549700000000 ] - [ 0.0001805000000000, 0.0045863800000000, -0.0007856200000000 ] - [ -0.0071710400000000, -0.0017367700000000, -0.0001334700000000 ] - [ -0.0003498500000000, -0.0001997900000000, -0.0006677700000000 ] - [ 0.0013669700000000, -0.0001343600000000, -0.0013743200000000 ] - [ 0.0000631800000000, 0.0000656000000000, -0.0002324600000000 ] - [ -0.0000124000000000, -0.0000312300000000, 0.0002994300000000 ] - [ 0.0013649700000000, 0.0002179200000000, 0.0027035500000000 ] - [ 0.0001014200000000, -0.0082201300000000, -0.0007756700000000 ] - [ 0.0003385300000000, 0.0001925800000000, 0.0001652500000000 ] - [ 0.0168272000000000, 0.0085836700000000, -0.0011355700000000 ] - [ 0.0010494800000000, 0.0015032500000000, 0.0001217600000000 ] - [ 0.0012005000000000, 0.0001928100000000, -0.0001788100000000 ] - [ 0.0005077900000000, -0.0000177100000000, 0.0000637500000000 ] - [ 0.0002451000000000, -0.0000149700000000, 0.0001882200000000 ] - [ 0.0000888500000000, -0.0002228400000000, -0.0002343000000000 ] - [ 0.0004305800000000, 0.0001341500000000, -0.0000684000000000 ] - [ -0.0000864400000000, -0.0003141800000000, -0.0005916400000000 ] - [ 0.0000195600000000, 0.0000309900000000, 0.0005713500000000 ] - [ -0.0019839300000000, 0.0001284600000000, -0.0002806400000000 ] - [ -0.0002099700000000, 0.0000504800000000, -0.0001646800000000 ] - [ 0.0001776300000000, -0.0000528800000000, -0.0001156700000000 ] - [ -0.0001671700000000, 0.0000518400000000, 0.0001390800000000 ] - [ -0.0000861500000000, -0.0003464400000000, -0.0001031100000000 ] - [ 0.0000702600000000, 0.0003138000000000, 0.0001134600000000 ] - [ 0.0000983500000000, 0.0001236500000000, 0.0002465400000000 ] - [ 0.0003033600000000, -0.0001827000000000, 0.0000404100000000 ] - [ -0.0000865200000000, 0.0001521200000000, -0.0001690300000000 ] - [ 0.0000975500000000, 0.0001453800000000, -0.0002357500000000 ] - [ 0.0001352500000000, -0.0000726100000000, 0.0002071300000000 ] - [ 0.0000423900000000, 0.0002048200000000, -0.0001944000000000 ] - [ -0.0000953600000000, -0.0002430200000000, 0.0001138400000000 ] - [ -0.0001498100000000, 0.0000920900000000, 0.0001292300000000 ] - [ -0.0000721200000000, -0.0001762000000000, 0.0001577300000000 ] - [ -0.0001230400000000, 0.0000828700000000, 0.0000929800000000 ] - [ -0.0003169200000000, 0.0001810600000000, 0.0000007900000000 ] - [ -0.0002432000000000, 0.0001038400000000, -0.0000462600000000 ] - [ -0.0000991500000000, -0.0001221700000000, 0.0002451000000000 ] - [ 0.0001681600000000, 0.0002050000000000, -0.0000662300000000 ] - [ -0.0000017400000000, 0.0000011800000000, -0.0001854900000000 ] - [ 0.0003174600000000, -0.0001794400000000, 0.0000017800000000 ] - [ 0.0000922900000000, -0.0001393000000000, 0.0000713400000000 ] - [ -0.0001685200000000, -0.0002055400000000, -0.0000665600000000 ] - [ 0.0002390700000000, -0.0001557500000000, -0.0000316800000000 ] - [ 0.0001887000000000, 0.0003070600000000, 0.0000288600000000 ] - [ -0.0002048700000000, 0.0001643200000000, 0.0000855000000000 ] - [ 0.0002104900000000, -0.0000486800000000, -0.0001624900000000 ] - [ -0.0000820100000000, -0.0000955200000000, -0.0002366400000000 ] - [ 0.0001218300000000, -0.0000976200000000, -0.0002324300000000 ] - [ -0.0000239600000000, -0.0000406700000000, -0.0001889600000000 ] - [ -0.0000319800000000, 0.0000349400000000, 0.0002046400000000 ] - [ 0.0000680700000000, 0.0001778600000000, 0.0001608300000000 ] - [ 0.0000512600000000, 0.0002065800000000, 0.0001812700000000 ] - [ 0.0001228600000000, 0.0002240500000000, 0.0001252500000000 ] - [ -0.0000513600000000, -0.0002071100000000, 0.0001819800000000 ] - [ -0.0000003800000000, -0.0000007900000000, 0.0001966400000000 ] - [ 0.0002035100000000, -0.0001664100000000, 0.0000848300000000 ] - [ 0.0001704200000000, -0.0000722800000000, 0.0001637300000000 ] - [ 0.0001694300000000, 0.0000262000000000, 0.0001278100000000 ] - [ -0.0001889900000000, -0.0003110800000000, 0.0000261900000000 ] - [ -0.0001785900000000, 0.0000519600000000, -0.0001168900000000 ] - [ -0.0000426700000000, -0.0002057900000000, -0.0001619200000000 ] - [ -0.0003191800000000, 0.0001783900000000, 0.0000170300000000 ] - [ -0.0001203400000000, 0.0000977800000000, -0.0002298500000000 ]- atom: 38 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000195900000000, 0.0000194800000000, 0.0000039200000000 ] - [ 0.0003075600000000, 0.0006893000000000, 0.0007585000000000 ] - [ 0.0009825600000000, 0.0007008300000000, -0.0007252500000000 ] - [ -0.0001019000000000, 0.0005361400000000, 0.0010033000000000 ] - [ 0.0001528100000000, -0.0003952100000000, 0.0005383600000000 ] - [ -0.0000051200000000, -0.0000045200000000, 0.0001273900000000 ] - [ -0.0000020900000000, -0.0000054900000000, -0.0000437700000000 ] - [ 0.0000016300000000, -0.0000154100000000, 0.0001313900000000 ] - [ -0.0044570100000000, 0.0003673800000000, -0.0024696400000000 ] - [ 0.0000072000000000, -0.0000063900000000, -0.0004031800000000 ] - [ 0.0016783600000000, 0.0001215100000000, -0.0015919000000000 ] - [ -0.0001094000000000, -0.0002953600000000, 0.0000781800000000 ] - [ -0.0000014500000000, 0.0000035400000000, -0.0003906200000000 ] - [ 0.0001227900000000, 0.0002491100000000, -0.0007177100000000 ] - [ 0.0000015000000000, 0.0000047100000000, 0.0004186900000000 ] - [ 0.0000054500000000, 0.0000044200000000, 0.0004096500000000 ] - [ -0.0161738700000000, -0.0033308200000000, -0.0004179700000000 ] - [ 0.0001779300000000, -0.0000815100000000, -0.0004780900000000 ] - [ 0.0112341200000000, -0.0032916600000000, -0.0024080200000000 ] - [ -0.0124776900000000, -0.0024547200000000, -0.0026713300000000 ] - [ 0.0001091100000000, 0.0002327200000000, -0.0009426400000000 ] - [ 0.0006551900000000, -0.0003005100000000, 0.0007212300000000 ] - [ -0.0009236100000000, -0.0000524900000000, 0.0007114100000000 ] - [ 0.0030433700000000, -0.0001214600000000, -0.0014776500000000 ] - [ -0.0002856000000000, -0.0000735400000000, 0.0003902300000000 ] - [ -0.0003893900000000, 0.0000002100000000, -0.0002376600000000 ] - [ -0.0000814000000000, 0.0002924300000000, -0.0003038600000000 ] - [ 0.0000809200000000, -0.0002893200000000, -0.0003009400000000 ] - [ 0.0004149300000000, 0.0000280300000000, -0.0004681000000000 ] - [ -0.0000587800000000, -0.0002916900000000, 0.0002466800000000 ] - [ 0.0000431300000000, 0.0004034000000000, 0.0004824400000000 ] - [ 0.0002887700000000, 0.0000724500000000, 0.0003885900000000 ] - [ -0.0009824700000000, 0.0001164500000000, 0.0000580400000000 ] - [ 0.0025718000000000, -0.0017600700000000, -0.0013808200000000 ] - [ 0.0000770200000000, -0.0000823800000000, 0.0004838700000000 ] - [ -0.0001483100000000, -0.0003431500000000, 0.0000356700000000 ] - [ 0.0001568300000000, 0.0003114200000000, -0.0000160800000000 ] - [ 0.0457809500000000, 0.0171721400000000, 0.0124477000000000 ] - [ 0.0010297000000000, -0.0002869800000000, -0.0011897400000000 ] - [ 0.0000755000000000, 0.0001861000000000, -0.0001888300000000 ] - [ -0.0001494100000000, 0.0001050000000000, -0.0002393400000000 ] - [ 0.0001839000000000, -0.0001128300000000, 0.0002884500000000 ] - [ -0.0001791200000000, 0.0001890700000000, 0.0001386800000000 ] - [ 0.0000522400000000, -0.0002599400000000, 0.0000387900000000 ] - [ -0.0001505700000000, 0.0001462000000000, 0.0002380200000000 ] - [ -0.0006735500000000, 0.0000443400000000, 0.0002649300000000 ] - [ -0.0002200800000000, 0.0001231600000000, 0.0002851900000000 ] - [ -0.0039173500000000, -0.0080706800000000, 0.0022249800000000 ] - [ -0.0002836900000000, 0.0001609600000000, -0.0001644500000000 ] - [ -0.0016758300000000, 0.0004934000000000, 0.0006806600000000 ] - [ 0.0007250100000000, 0.0052710800000000, -0.0036794500000000 ] - [ -0.0100391000000000, 0.0002747200000000, -0.0044940900000000 ] - [ -0.0020657100000000, 0.0002753900000000, -0.0006488000000000 ] - [ -0.0000707500000000, -0.0001860500000000, -0.0001859300000000 ] - [ -0.0016574700000000, -0.0003587200000000, -0.0001923800000000 ] - [ 0.0003031300000000, -0.0002056500000000, -0.0001803200000000 ] - [ 0.0015127700000000, -0.0005369400000000, 0.0032779300000000 ] - [ -0.0005800100000000, -0.0042607900000000, 0.0009367100000000 ] - [ 0.0075757600000000, 0.0016337500000000, -0.0004189000000000 ] - [ 0.0001528000000000, -0.0000449000000000, 0.0001936600000000 ] - [ -0.0011053100000000, -0.0000696300000000, 0.0009115700000000 ] - [ -0.0000640800000000, -0.0000662800000000, -0.0001506900000000 ] - [ 0.0000137200000000, 0.0000301000000000, 0.0000829400000000 ] - [ -0.0012537700000000, 0.0001375300000000, -0.0024496400000000 ] - [ 0.0000346100000000, 0.0086798100000000, 0.0011103200000000 ] - [ -0.0000057000000000, 0.0002183300000000, -0.0000138600000000 ] - [ -0.0172880000000000, -0.0092531600000000, 0.0014814400000000 ] - [ -0.0010233000000000, -0.0014672300000000, 0.0002663200000000 ] - [ -0.0007974600000000, -0.0005387300000000, 0.0003372600000000 ] - [ -0.0001547900000000, -0.0001021500000000, 0.0002059500000000 ] - [ 0.0001698800000000, -0.0000848800000000, 0.0001543300000000 ] - [ -0.0004531500000000, -0.0004044400000000, 0.0002610600000000 ] - [ -0.0007797200000000, -0.0000173400000000, -0.0002004400000000 ] - [ -0.0000160100000000, -0.0001015100000000, 0.0002452700000000 ] - [ -0.0006475600000000, 0.0003348600000000, -0.0005466100000000 ] - [ 0.0017434600000000, 0.0000636200000000, -0.0001925800000000 ] - [ -0.0002052700000000, 0.0000492500000000, -0.0001808200000000 ] - [ 0.0001752100000000, -0.0000645300000000, -0.0001577500000000 ] - [ -0.0001861200000000, 0.0000647500000000, 0.0001334700000000 ] - [ -0.0002776400000000, -0.0002789200000000, 0.0000759900000000 ] - [ 0.0002956300000000, 0.0003125700000000, -0.0001431600000000 ] - [ 0.0000963900000000, 0.0001203400000000, 0.0002265800000000 ] - [ 0.0003220100000000, -0.0001834600000000, -0.0000143400000000 ] - [ 0.0002041600000000, 0.0002013600000000, -0.0001070500000000 ] - [ 0.0000982300000000, 0.0000987100000000, -0.0002391600000000 ] - [ 0.0001098400000000, -0.0001242500000000, 0.0002658000000000 ] - [ 0.0000576300000000, 0.0002107400000000, -0.0001500600000000 ] - [ -0.0002358900000000, -0.0001684900000000, 0.0000375200000000 ] - [ -0.0002657900000000, 0.0000083300000000, 0.0002134100000000 ] - [ -0.0000466700000000, -0.0001766900000000, 0.0001136100000000 ] - [ -0.0001211800000000, 0.0001123900000000, 0.0003794800000000 ] - [ -0.0003091900000000, 0.0001846400000000, -0.0000270500000000 ] - [ -0.0001688700000000, 0.0002268100000000, -0.0001058100000000 ] - [ -0.0000972700000000, -0.0001224800000000, 0.0002282600000000 ] - [ 0.0001626200000000, 0.0002064300000000, -0.0000863800000000 ] - [ 0.0000011400000000, -0.0000012700000000, -0.0001978200000000 ] - [ 0.0003093900000000, -0.0001849300000000, -0.0000306900000000 ] - [ -0.0002103100000000, -0.0002149900000000, -0.0003459600000000 ] - [ -0.0001618400000000, -0.0002065100000000, -0.0000861900000000 ] - [ 0.0001722500000000, -0.0001772900000000, -0.0001207700000000 ] - [ 0.0001754000000000, 0.0003184800000000, -0.0000031400000000 ] - [ -0.0002073900000000, 0.0001650100000000, 0.0000655800000000 ] - [ 0.0002050200000000, -0.0000518700000000, -0.0001820200000000 ] - [ -0.0001131300000000, -0.0001484300000000, -0.0002373300000000 ] - [ 0.0001225800000000, -0.0000978900000000, -0.0002426900000000 ] - [ 0.0000243300000000, 0.0000407800000000, -0.0001940700000000 ] - [ 0.0000310200000000, -0.0000346900000000, 0.0001776100000000 ] - [ 0.0000479900000000, 0.0001755000000000, 0.0001099300000000 ] - [ 0.0000485100000000, 0.0002081700000000, 0.0001618200000000 ] - [ 0.0002057400000000, 0.0001872200000000, 0.0000259800000000 ] - [ -0.0000489500000000, -0.0002089100000000, 0.0001613000000000 ] - [ 0.0000000100000000, 0.0000003600000000, 0.0001850000000000 ] - [ 0.0002077300000000, -0.0001642300000000, 0.0000656000000000 ] - [ 0.0001825800000000, -0.0000466800000000, 0.0001088600000000 ] - [ 0.0002452900000000, -0.0001265200000000, 0.0002150300000000 ] - [ -0.0001770000000000, -0.0003177900000000, -0.0000018400000000 ] - [ -0.0001750800000000, 0.0000668500000000, -0.0001571500000000 ] - [ -0.0000571800000000, -0.0002096500000000, -0.0001819500000000 ] - [ -0.0003093100000000, 0.0001852700000000, 0.0000092600000000 ] - [ -0.0001238700000000, 0.0000979400000000, -0.0002453100000000 ]- atom: 38 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000063500000000, -0.0001047500000000, -0.0001646100000000 ] - [ 0.0007486400000000, -0.0036420000000000, 0.0004045200000000 ] - [ 0.0011531600000000, -0.0050926700000000, -0.0003957300000000 ] - [ -0.0010429100000000, -0.0023355500000000, -0.0014207300000000 ] - [ -0.0004761400000000, 0.0013097400000000, -0.0011468600000000 ] - [ -0.0000097400000000, 0.0000333300000000, 0.0000528800000000 ] - [ 0.0000048400000000, 0.0000171500000000, -0.0001002600000000 ] - [ -0.0000012300000000, 0.0000498000000000, 0.0000041700000000 ] - [ -0.0004281400000000, 0.0034432500000000, -0.0011120800000000 ] - [ 0.0000042300000000, 0.0000329500000000, -0.0004060100000000 ] - [ -0.0008089000000000, 0.0016392100000000, 0.0014295700000000 ] - [ 0.0002140200000000, 0.0009878900000000, 0.0003084900000000 ] - [ 0.0000039800000000, -0.0000117000000000, -0.0004139700000000 ] - [ -0.0005298700000000, -0.0008479200000000, 0.0002083800000000 ] - [ -0.0000047100000000, -0.0000173600000000, 0.0004042100000000 ] - [ -0.0000069000000000, -0.0000227000000000, 0.0003988200000000 ] - [ 0.0044318000000000, 0.0168477200000000, -0.0004530000000000 ] - [ -0.0003455200000000, 0.0000103100000000, -0.0006789100000000 ] - [ -0.0061983100000000, 0.0074095100000000, 0.0011746900000000 ] - [ 0.0031997900000000, 0.0202127600000000, 0.0029983700000000 ] - [ 0.0004284400000000, -0.0004449700000000, 0.0004552300000000 ] - [ -0.0001061400000000, -0.0001248900000000, 0.0009674800000000 ] - [ 0.0003578300000000, 0.0013315100000000, -0.0004861800000000 ] - [ 0.0044632600000000, -0.0065250200000000, -0.0022412000000000 ] - [ -0.0002945200000000, -0.0000790600000000, 0.0003227000000000 ] - [ -0.0001536300000000, -0.0003613500000000, -0.0007816100000000 ] - [ -0.0000676000000000, 0.0002811500000000, -0.0003710900000000 ] - [ 0.0000695600000000, -0.0002980700000000, -0.0003817900000000 ] - [ 0.0000202700000000, 0.0002683200000000, -0.0000747800000000 ] - [ 0.0002349900000000, -0.0003287100000000, 0.0009363200000000 ] - [ -0.0001499100000000, -0.0000200900000000, 0.0001406200000000 ] - [ 0.0002922500000000, 0.0000796900000000, 0.0003119200000000 ] - [ -0.0002462700000000, -0.0010491500000000, -0.0001553400000000 ] - [ 0.0001493800000000, 0.0135409900000000, 0.0059029200000000 ] - [ -0.0003558700000000, 0.0007492500000000, -0.0000642600000000 ] - [ -0.0002113200000000, -0.0002475100000000, -0.0000934800000000 ] - [ 0.0001923300000000, 0.0003555000000000, 0.0000479300000000 ] - [ -0.0169539300000000, -0.0903575900000000, 0.0025899500000000 ] - [ 0.0001756900000000, -0.0007989600000000, 0.0015984900000000 ] - [ 0.0000992400000000, 0.0002011900000000, -0.0001946000000000 ] - [ 0.0001154800000000, -0.0001374600000000, -0.0002682000000000 ] - [ 0.0000527000000000, -0.0000978700000000, 0.0003245300000000 ] - [ 0.0001724000000000, 0.0002635200000000, -0.0006046500000000 ] - [ -0.0003392700000000, -0.0000496800000000, 0.0000803300000000 ] - [ -0.0002742700000000, -0.0001073800000000, 0.0000594900000000 ] - [ 0.0002434800000000, -0.0007382000000000, -0.0003570100000000 ] - [ -0.0001143500000000, 0.0001096600000000, 0.0001321000000000 ] - [ 0.0089609000000000, 0.0104991800000000, -0.0050500800000000 ] - [ -0.0000854900000000, 0.0004406000000000, -0.0000071800000000 ] - [ -0.0007023900000000, -0.0018165400000000, 0.0005178900000000 ] - [ -0.0093299600000000, 0.0077428500000000, -0.0047664100000000 ] - [ 0.0074844000000000, -0.0048856900000000, 0.0009529000000000 ] - [ 0.0005536000000000, -0.0009946900000000, 0.0001511000000000 ] - [ -0.0000067900000000, -0.0001839800000000, -0.0000389000000000 ] - [ 0.0005056600000000, 0.0004811700000000, -0.0000186100000000 ] - [ 0.0001538200000000, -0.0001218400000000, 0.0001073300000000 ] - [ -0.0030436100000000, 0.0032570100000000, -0.0085521800000000 ] - [ 0.0002302600000000, 0.0112630200000000, -0.0014019100000000 ] - [ -0.0014815600000000, -0.0115388700000000, -0.0008538500000000 ] - [ -0.0001774800000000, -0.0004657500000000, -0.0009583900000000 ] - [ 0.0034429200000000, -0.0019457500000000, -0.0017599400000000 ] - [ 0.0001085500000000, 0.0002258300000000, -0.0001921100000000 ] - [ 0.0001879400000000, -0.0002554400000000, 0.0002132500000000 ] - [ 0.0038025100000000, 0.0001440300000000, 0.0086451300000000 ] - [ -0.0129145600000000, 0.0185049400000000, 0.0008865600000000 ] - [ 0.0002960000000000, 0.0001674600000000, 0.0002055400000000 ] - [ 0.0129359700000000, 0.0004479800000000, 0.0001154000000000 ] - [ 0.0054669400000000, 0.0099209200000000, 0.0012817000000000 ] - [ 0.0003626600000000, 0.0001672300000000, -0.0001599800000000 ] - [ 0.0003651500000000, -0.0000220000000000, 0.0002900300000000 ] - [ 0.0001856000000000, -0.0001758900000000, 0.0001687900000000 ] - [ -0.0001009900000000, 0.0007846000000000, 0.0006779400000000 ] - [ -0.0005785200000000, 0.0014808000000000, -0.0007004100000000 ] - [ -0.0002121000000000, -0.0003877100000000, 0.0000746200000000 ] - [ -0.0005614800000000, 0.0003091000000000, -0.0005803000000000 ] - [ -0.0034669000000000, 0.0013289900000000, 0.0018382700000000 ] - [ -0.0002079600000000, 0.0000542000000000, -0.0001644000000000 ] - [ 0.0001781400000000, -0.0000549500000000, -0.0001185300000000 ] - [ -0.0001611300000000, 0.0000315900000000, 0.0001165100000000 ] - [ -0.0000336900000000, -0.0004583300000000, -0.0001446900000000 ] - [ -0.0000276100000000, 0.0003139900000000, 0.0005174200000000 ] - [ 0.0000991700000000, 0.0001271600000000, 0.0002441200000000 ] - [ 0.0002967600000000, -0.0001716000000000, 0.0000483900000000 ] - [ -0.0001603000000000, 0.0000432300000000, -0.0005862700000000 ] - [ 0.0001212300000000, 0.0002300700000000, -0.0002536400000000 ] - [ 0.0001147800000000, -0.0000010200000000, 0.0002816900000000 ] - [ 0.0000672100000000, 0.0001865100000000, -0.0002476100000000 ] - [ -0.0000417400000000, -0.0003076900000000, 0.0001498300000000 ] - [ -0.0001232000000000, 0.0001549200000000, 0.0000638900000000 ] - [ -0.0000677100000000, -0.0001707700000000, 0.0001475200000000 ] - [ -0.0000554300000000, 0.0000359000000000, -0.0001213500000000 ] - [ -0.0003143100000000, 0.0001811500000000, -0.0000066900000000 ] - [ -0.0002746000000000, -0.0000369700000000, -0.0000462800000000 ] - [ -0.0000977800000000, -0.0001195500000000, 0.0002405200000000 ] - [ 0.0001688100000000, 0.0002053900000000, -0.0000696200000000 ] - [ -0.0000031100000000, 0.0000038800000000, -0.0001870000000000 ] - [ 0.0003173300000000, -0.0001774900000000, -0.0000005200000000 ] - [ 0.0000871300000000, 0.0001192900000000, 0.0000653400000000 ] - [ -0.0001650200000000, -0.0002077500000000, -0.0000691800000000 ] - [ 0.0002608300000000, -0.0001222000000000, 0.0000025800000000 ] - [ 0.0001851300000000, 0.0003082200000000, 0.0000135800000000 ] - [ -0.0002058600000000, 0.0001600100000000, 0.0000827200000000 ] - [ 0.0002107000000000, -0.0000433900000000, -0.0001642500000000 ] - [ -0.0000707100000000, -0.0000713300000000, -0.0002508400000000 ] - [ 0.0001213500000000, -0.0000957100000000, -0.0002361700000000 ] - [ -0.0000716700000000, -0.0001293500000000, -0.0001657300000000 ] - [ -0.0001078100000000, 0.0001154100000000, 0.0001776300000000 ] - [ 0.0000654700000000, 0.0001762100000000, 0.0001603400000000 ] - [ 0.0000508100000000, 0.0002059900000000, 0.0001778700000000 ] - [ 0.0001281200000000, 0.0002480300000000, 0.0001836500000000 ] - [ -0.0000516800000000, -0.0002058300000000, 0.0001795600000000 ] - [ -0.0000029700000000, -0.0000053500000000, 0.0001951500000000 ] - [ 0.0002048900000000, -0.0001661500000000, 0.0000817800000000 ] - [ 0.0001726400000000, -0.0000935200000000, 0.0001931700000000 ] - [ 0.0001886500000000, 0.0002340900000000, 0.0000226800000000 ] - [ -0.0001859200000000, -0.0003157800000000, 0.0000299600000000 ] - [ -0.0001785900000000, 0.0000485700000000, -0.0001202500000000 ] - [ -0.0000594200000000, -0.0001922500000000, -0.0001378200000000 ] - [ -0.0003457800000000, 0.0001602300000000, -0.0000318700000000 ] - [ -0.0001208400000000, 0.0000975300000000, -0.0002271400000000 ]- atom: 38 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000073200000000, 0.0001023500000000, 0.0000066800000000 ] - [ -0.0007693100000000, 0.0036317600000000, -0.0002626900000000 ] - [ -0.0011731700000000, 0.0050713700000000, 0.0002760400000000 ] - [ 0.0010505800000000, 0.0023250400000000, 0.0016033000000000 ] - [ 0.0004753200000000, -0.0013000300000000, 0.0009923900000000 ] - [ 0.0000094500000000, -0.0000340000000000, 0.0000888000000000 ] - [ -0.0000046300000000, -0.0000180400000000, -0.0000592300000000 ] - [ 0.0000016500000000, -0.0000511100000000, 0.0001383900000000 ] - [ 0.0003485200000000, -0.0034284300000000, 0.0002388300000000 ] - [ -0.0000031600000000, -0.0000337800000000, -0.0004120500000000 ] - [ 0.0008476300000000, -0.0016196800000000, -0.0006360200000000 ] - [ -0.0002210300000000, -0.0009846200000000, 0.0005134700000000 ] - [ -0.0000046600000000, 0.0000112800000000, -0.0004046400000000 ] - [ 0.0005363100000000, 0.0008481900000000, -0.0010305800000000 ] - [ 0.0000056700000000, 0.0000161000000000, 0.0004054700000000 ] - [ 0.0000069600000000, 0.0000221100000000, 0.0004116800000000 ] - [ -0.0056565000000000, -0.0187523700000000, 0.0023401900000000 ] - [ -0.0002297300000000, -0.0001695500000000, -0.0000188200000000 ] - [ 0.0060495400000000, -0.0068555900000000, -0.0018037000000000 ] - [ -0.0023968200000000, -0.0191013900000000, -0.0025285500000000 ] - [ 0.0001580400000000, 0.0006084500000000, -0.0011474400000000 ] - [ 0.0002468400000000, -0.0004494900000000, -0.0002867300000000 ] - [ -0.0004981100000000, -0.0007537400000000, 0.0011302700000000 ] - [ -0.0038419200000000, 0.0067272500000000, 0.0029497300000000 ] - [ -0.0002888600000000, -0.0000697500000000, 0.0003577200000000 ] - [ -0.0004284600000000, 0.0002171900000000, 0.0000777100000000 ] - [ -0.0000791900000000, 0.0003014800000000, -0.0003325000000000 ] - [ 0.0000779900000000, -0.0002867900000000, -0.0003227200000000 ] - [ 0.0005628300000000, -0.0001244900000000, -0.0006278300000000 ] - [ -0.0000865900000000, -0.0002579700000000, -0.0002593200000000 ] - [ 0.0000004800000000, 0.0006031700000000, 0.0005375200000000 ] - [ 0.0002910000000000, 0.0000676700000000, 0.0003696700000000 ] - [ -0.0001711600000000, 0.0011367500000000, -0.0001953700000000 ] - [ 0.0001891100000000, -0.0139568000000000, -0.0063237200000000 ] - [ 0.0000027700000000, -0.0006397800000000, 0.0003225800000000 ] - [ -0.0001525000000000, -0.0003793500000000, 0.0000699700000000 ] - [ 0.0001732900000000, 0.0002724500000000, -0.0000721100000000 ] - [ 0.0171741200000000, 0.0906054800000000, -0.0041065700000000 ] - [ 0.0004502200000000, 0.0004521300000000, -0.0015337200000000 ] - [ 0.0000186800000000, 0.0001500000000000, -0.0000738100000000 ] - [ 0.0000809500000000, 0.0003815400000000, -0.0002023000000000 ] - [ 0.0001874300000000, -0.0000969600000000, 0.0001538400000000 ] - [ -0.0000722300000000, 0.0001474400000000, 0.0002591500000000 ] - [ 0.0000093900000000, -0.0003655400000000, 0.0000712700000000 ] - [ -0.0001424100000000, 0.0002022400000000, 0.0002901000000000 ] - [ -0.0003582700000000, 0.0003918800000000, 0.0006193700000000 ] - [ -0.0001299100000000, 0.0000834400000000, 0.0003434900000000 ] - [ -0.0094079600000000, -0.0099877700000000, 0.0049042000000000 ] - [ -0.0003269400000000, -0.0001134100000000, -0.0001446200000000 ] - [ 0.0005138900000000, 0.0015518100000000, -0.0000596300000000 ] - [ 0.0098166400000000, -0.0074096800000000, 0.0046848200000000 ] - [ -0.0075007000000000, 0.0048374900000000, -0.0013710200000000 ] - [ 0.0000587000000000, 0.0006399800000000, -0.0001971400000000 ] - [ -0.0001059900000000, -0.0001690500000000, -0.0002241600000000 ] - [ -0.0008344600000000, -0.0008964000000000, -0.0001396300000000 ] - [ 0.0002590100000000, -0.0001993100000000, -0.0002562100000000 ] - [ 0.0034624200000000, -0.0026628800000000, 0.0086860300000000 ] - [ -0.0006420900000000, -0.0109066900000000, 0.0015360400000000 ] - [ 0.0018775000000000, 0.0114463300000000, 0.0002434300000000 ] - [ -0.0000226200000000, 0.0002098700000000, 0.0004989600000000 ] - [ -0.0032251800000000, 0.0017808900000000, 0.0012821700000000 ] - [ -0.0001086200000000, -0.0002250900000000, -0.0001909800000000 ] - [ -0.0001816700000000, 0.0002501200000000, 0.0001739700000000 ] - [ -0.0036339200000000, 0.0001960500000000, -0.0082561200000000 ] - [ 0.0127611300000000, -0.0177476100000000, -0.0005610700000000 ] - [ 0.0000372000000000, 0.0002466300000000, -0.0000532800000000 ] - [ -0.0131004800000000, -0.0007854600000000, 0.0001977700000000 ] - [ -0.0055061400000000, -0.0099783900000000, -0.0009176100000000 ] - [ 0.0000560200000000, -0.0004843400000000, 0.0003034000000000 ] - [ -0.0000116100000000, -0.0000904500000000, -0.0000261700000000 ] - [ 0.0002294900000000, 0.0000758000000000, 0.0001776500000000 ] - [ -0.0002651400000000, -0.0014153900000000, -0.0006519900000000 ] - [ 0.0002185300000000, -0.0013599400000000, 0.0004127100000000 ] - [ 0.0001039500000000, -0.0000218800000000, -0.0004101100000000 ] - [ -0.0000612500000000, 0.0000455500000000, 0.0006120300000000 ] - [ 0.0032010600000000, -0.0011440300000000, -0.0023078000000000 ] - [ -0.0002068400000000, 0.0000449100000000, -0.0001772000000000 ] - [ 0.0001750000000000, -0.0000608300000000, -0.0001480000000000 ] - [ -0.0001918300000000, 0.0000860600000000, 0.0001622300000000 ] - [ -0.0003295500000000, -0.0001674000000000, 0.0001170400000000 ] - [ 0.0003913300000000, 0.0003114700000000, -0.0005412900000000 ] - [ 0.0000959200000000, 0.0001163800000000, 0.0002324200000000 ] - [ 0.0003274200000000, -0.0001958500000000, -0.0000163100000000 ] - [ 0.0002786000000000, 0.0003114100000000, 0.0003190500000000 ] - [ 0.0000746200000000, 0.0000132800000000, -0.0002169300000000 ] - [ 0.0001302600000000, -0.0001969300000000, 0.0001941400000000 ] - [ 0.0000323000000000, 0.0002287200000000, -0.0000926400000000 ] - [ -0.0002882300000000, -0.0001043200000000, 0.0000046300000000 ] - [ -0.0002918900000000, -0.0000540500000000, 0.0002815400000000 ] - [ -0.0000524600000000, -0.0001828800000000, 0.0001300600000000 ] - [ -0.0001902900000000, 0.0001602100000000, 0.0005983000000000 ] - [ -0.0003129200000000, 0.0001831800000000, -0.0000139700000000 ] - [ -0.0001369700000000, 0.0003681000000000, -0.0001025100000000 ] - [ -0.0000981400000000, -0.0001256300000000, 0.0002362600000000 ] - [ 0.0001626500000000, 0.0002055300000000, -0.0000796500000000 ] - [ 0.0000029400000000, -0.0000045000000000, -0.0001941200000000 ] - [ 0.0003113800000000, -0.0001865600000000, -0.0000227800000000 ] - [ -0.0002001800000000, -0.0004744100000000, -0.0003311200000000 ] - [ -0.0001652200000000, -0.0002049100000000, -0.0000801900000000 ] - [ 0.0001509800000000, -0.0002123400000000, -0.0001520600000000 ] - [ 0.0001800700000000, 0.0003149800000000, 0.0000183200000000 ] - [ -0.0002058800000000, 0.0001688800000000, 0.0000717000000000 ] - [ 0.0002051600000000, -0.0000574300000000, -0.0001764500000000 ] - [ -0.0001236200000000, -0.0001726700000000, -0.0002196300000000 ] - [ 0.0001235400000000, -0.0001001600000000, -0.0002353000000000 ] - [ 0.0000715200000000, 0.0001281600000000, -0.0002154400000000 ] - [ 0.0001080200000000, -0.0001159400000000, 0.0002072600000000 ] - [ 0.0000528100000000, 0.0001768600000000, 0.0001168100000000 ] - [ 0.0000494600000000, 0.0002078200000000, 0.0001686900000000 ] - [ 0.0002012600000000, 0.0001619700000000, -0.0000291500000000 ] - [ -0.0000483700000000, -0.0002103800000000, 0.0001672100000000 ] - [ 0.0000029200000000, 0.0000043000000000, 0.0001888800000000 ] - [ 0.0002066300000000, -0.0001650900000000, 0.0000719800000000 ] - [ 0.0001808300000000, -0.0000278800000000, 0.0000861700000000 ] - [ 0.0002257300000000, -0.0003356600000000, 0.0003268900000000 ] - [ -0.0001804300000000, -0.0003118000000000, 0.0000009900000000 ] - [ -0.0001746100000000, 0.0000675800000000, -0.0001469200000000 ] - [ -0.0000399700000000, -0.0002236600000000, -0.0002020300000000 ] - [ -0.0002804300000000, 0.0002037100000000, 0.0000645800000000 ] - [ -0.0001231600000000, 0.0000975200000000, -0.0002442800000000 ]- atom: 38 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001097400000000, -0.0001028500000000, -0.0011402000000000 ] - [ -0.0011575500000000, 0.0000757000000000, 0.0000196700000000 ] - [ 0.0004790500000000, -0.0004487400000000, 0.0030416300000000 ] - [ -0.0007639200000000, -0.0008492200000000, 0.0011479200000000 ] - [ -0.0010001200000000, -0.0000749100000000, -0.0013577200000000 ] - [ -0.0000521700000000, 0.0000429400000000, -0.0011192600000000 ] - [ 0.0000079700000000, 0.0000023500000000, -0.0012310600000000 ] - [ -0.0000306700000000, -0.0000082400000000, -0.0010806100000000 ] - [ -0.0001446400000000, 0.0000936300000000, 0.0024229700000000 ] - [ 0.0000517300000000, 0.0000183800000000, -0.0009648400000000 ] - [ 0.0028378800000000, 0.0008109100000000, -0.0002692000000000 ] - [ 0.0013186200000000, -0.0004402700000000, -0.0004539700000000 ] - [ -0.0000066500000000, 0.0000031700000000, -0.0009510500000000 ] - [ 0.0002975200000000, 0.0001552300000000, -0.0007310100000000 ] - [ 0.0000099600000000, -0.0000000300000000, -0.0001397700000000 ] - [ 0.0000189600000000, -0.0000122400000000, -0.0001132900000000 ] - [ -0.0037267800000000, -0.0164928600000000, 0.0325238300000000 ] - [ 0.0003192100000000, -0.0006935100000000, -0.0008818900000000 ] - [ -0.0008052700000000, 0.0006628000000000, 0.0055606200000000 ] - [ 0.0069806100000000, 0.0147079800000000, 0.0348364600000000 ] - [ 0.0007125100000000, 0.0011994200000000, -0.0012851000000000 ] - [ -0.0003826100000000, 0.0002207900000000, -0.0007358000000000 ] - [ 0.0005599100000000, 0.0000165600000000, -0.0039988300000000 ] - [ 0.0013856100000000, 0.0014019500000000, 0.0050534700000000 ] - [ -0.0002999600000000, -0.0001038800000000, -0.0011866400000000 ] - [ -0.0001335900000000, -0.0002516100000000, -0.0021732600000000 ] - [ -0.0000373400000000, 0.0002837800000000, -0.0018926700000000 ] - [ 0.0000344600000000, -0.0002918300000000, -0.0018834500000000 ] - [ 0.0004622400000000, 0.0001319500000000, -0.0018024200000000 ] - [ 0.0000224200000000, -0.0001649600000000, -0.0013060900000000 ] - [ -0.0000903700000000, 0.0002527600000000, -0.0008744900000000 ] - [ 0.0003123500000000, 0.0000990100000000, -0.0012307200000000 ] - [ -0.0004106100000000, 0.0000691800000000, -0.0008549200000000 ] - [ 0.0013661200000000, 0.0040575400000000, -0.0046987900000000 ] - [ -0.0003743500000000, -0.0002351500000000, -0.0002887100000000 ] - [ -0.0001300300000000, -0.0004522400000000, 0.0005250100000000 ] - [ 0.0001286000000000, 0.0004710900000000, 0.0004812200000000 ] - [ -0.0120052500000000, 0.0034600900000000, -0.0902980800000000 ] - [ 0.0004924700000000, 0.0011183500000000, 0.0039680900000000 ] - [ -0.0000762000000000, 0.0001184800000000, 0.0004639600000000 ] - [ 0.0000978700000000, 0.0001554400000000, -0.0000944800000000 ] - [ -0.0002353700000000, 0.0000444600000000, 0.0006710400000000 ] - [ -0.0000927300000000, 0.0000206700000000, -0.0001781400000000 ] - [ -0.0000871200000000, -0.0003761400000000, 0.0002268900000000 ] - [ -0.0002832700000000, -0.0002576700000000, 0.0007462700000000 ] - [ 0.0005118900000000, -0.0000637400000000, -0.0006635000000000 ] - [ -0.0001656100000000, 0.0000684100000000, 0.0004822600000000 ] - [ -0.0022391000000000, -0.0054713600000000, -0.0052530300000000 ] - [ -0.0002321700000000, 0.0000138700000000, 0.0000521300000000 ] - [ 0.0003460100000000, -0.0004129400000000, -0.0012646300000000 ] - [ 0.0036714700000000, -0.0029204800000000, -0.0010746300000000 ] - [ 0.0043267900000000, -0.0003606400000000, -0.0008563300000000 ] - [ -0.0009275800000000, -0.0001842900000000, -0.0023901500000000 ] - [ 0.0003122500000000, -0.0000747200000000, 0.0008098700000000 ] - [ 0.0000398000000000, -0.0001785200000000, -0.0008830100000000 ] - [ 0.0002579800000000, 0.0004744800000000, 0.0003224000000000 ] - [ 0.0004611100000000, -0.0000304400000000, 0.0010429300000000 ] - [ 0.0000168600000000, 0.0049111500000000, -0.0019463200000000 ] - [ 0.0021543400000000, -0.0002905700000000, 0.0383864400000000 ] - [ -0.0005253500000000, -0.0008460600000000, 0.0010148600000000 ] - [ -0.0019504400000000, -0.0001428400000000, -0.0009604200000000 ] - [ -0.0001210200000000, -0.0000062600000000, -0.0001517000000000 ] - [ 0.0005225200000000, -0.0003770000000000, 0.0005800000000000 ] - [ 0.0007509200000000, 0.0004122600000000, 0.0011266100000000 ] - [ 0.0006910100000000, -0.0020685800000000, -0.0048681100000000 ] - [ 0.0003809300000000, 0.0003839600000000, 0.0002396400000000 ] - [ 0.0014752200000000, 0.0011612800000000, -0.0047831600000000 ] - [ -0.0029972200000000, -0.0038231600000000, -0.0009787700000000 ] - [ 0.0002653100000000, 0.0000120400000000, -0.0008014700000000 ] - [ 0.0002432500000000, 0.0002649300000000, -0.0004982700000000 ] - [ 0.0002145800000000, -0.0000350400000000, 0.0004495400000000 ] - [ -0.0003165500000000, -0.0005851500000000, -0.0005781300000000 ] - [ -0.0002849000000000, 0.0004087800000000, -0.0019195000000000 ] - [ -0.0007730300000000, 0.0001810400000000, 0.0004522500000000 ] - [ 0.0001692100000000, -0.0002422400000000, 0.0003220400000000 ] - [ -0.0016431700000000, 0.0012416300000000, -0.0009594600000000 ] - [ -0.0002248500000000, 0.0000412700000000, 0.0001903600000000 ] - [ 0.0001656900000000, 0.0001551200000000, 0.0005452300000000 ] - [ -0.0001903200000000, 0.0002626000000000, 0.0008103800000000 ] - [ -0.0001978500000000, -0.0004886300000000, 0.0004460000000000 ] - [ 0.0000389700000000, 0.0008151700000000, 0.0010503100000000 ] - [ 0.0001076300000000, 0.0001281200000000, 0.0005742700000000 ] - [ 0.0001649900000000, -0.0002487400000000, 0.0005666600000000 ] - [ 0.0000307300000000, -0.0000309900000000, 0.0005362500000000 ] - [ 0.0000966900000000, 0.0001409300000000, 0.0001119900000000 ] - [ 0.0000166400000000, -0.0000493700000000, 0.0004814900000000 ] - [ 0.0000084200000000, 0.0002263300000000, 0.0002090700000000 ] - [ -0.0001262700000000, -0.0002196900000000, 0.0003870600000000 ] - [ -0.0002297200000000, 0.0000234800000000, 0.0003932400000000 ] - [ -0.0002683200000000, -0.0001972300000000, 0.0008096400000000 ] - [ -0.0002078300000000, 0.0000454200000000, 0.0006720200000000 ] - [ -0.0004838000000000, 0.0001041300000000, 0.0005737600000000 ] - [ -0.0001876600000000, 0.0001402100000000, 0.0002784300000000 ] - [ -0.0001062600000000, -0.0001243900000000, 0.0005809400000000 ] - [ 0.0001818500000000, 0.0002105900000000, 0.0002429600000000 ] - [ 0.0000007900000000, 0.0000010000000000, 0.0000155000000000 ] - [ 0.0004839800000000, -0.0001030100000000, 0.0005775700000000 ] - [ 0.0001535200000000, -0.0000853300000000, 0.0002717100000000 ] - [ -0.0001749300000000, -0.0002128100000000, 0.0002456100000000 ] - [ 0.0002377900000000, -0.0001070600000000, 0.0002331200000000 ] - [ 0.0002616900000000, 0.0001400500000000, 0.0005883700000000 ] - [ -0.0001955400000000, 0.0001570000000000, 0.0003944700000000 ] - [ 0.0002250900000000, -0.0000333900000000, 0.0001786900000000 ] - [ -0.0000970700000000, -0.0001375600000000, 0.0000703600000000 ] - [ 0.0001142000000000, -0.0000899000000000, 0.0000997800000000 ] - [ -0.0000698800000000, -0.0000451600000000, 0.0000411400000000 ] - [ 0.0000764500000000, -0.0000506000000000, 0.0003789800000000 ] - [ 0.0002798800000000, 0.0002001500000000, 0.0008135000000000 ] - [ 0.0000642900000000, 0.0001917400000000, 0.0005341800000000 ] - [ 0.0002214700000000, 0.0002123100000000, 0.0004134600000000 ] - [ -0.0000655800000000, -0.0001912400000000, 0.0005332100000000 ] - [ -0.0000044800000000, -0.0000050600000000, 0.0004002200000000 ] - [ 0.0001968500000000, -0.0001597400000000, 0.0003954200000000 ] - [ 0.0001964100000000, -0.0002878800000000, 0.0008510800000000 ] - [ 0.0001944400000000, -0.0000432500000000, 0.0005053800000000 ] - [ -0.0002706400000000, -0.0001365900000000, 0.0006319500000000 ] - [ -0.0001631500000000, -0.0001560900000000, 0.0005534000000000 ] - [ -0.0000981700000000, -0.0001972200000000, 0.0001732900000000 ] - [ -0.0001288500000000, 0.0002542500000000, 0.0006169400000000 ] - [ -0.0001224100000000, 0.0000929700000000, 0.0000997000000000 ]- atom: 38 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001112200000000, 0.0001041100000000, 0.0009933800000000 ] - [ 0.0011607400000000, -0.0000768300000000, 0.0001378400000000 ] - [ -0.0004795300000000, 0.0004486500000000, -0.0032160900000000 ] - [ 0.0007687300000000, 0.0008568500000000, -0.0010209700000000 ] - [ 0.0009914800000000, 0.0000714700000000, 0.0012112400000000 ] - [ 0.0000532800000000, -0.0000438300000000, 0.0012751900000000 ] - [ -0.0000076400000000, -0.0000024700000000, 0.0010855700000000 ] - [ 0.0000310800000000, 0.0000076800000000, 0.0012360900000000 ] - [ -0.0000279900000000, -0.0000340400000000, -0.0034010600000000 ] - [ -0.0000517000000000, -0.0000189200000000, 0.0001530500000000 ] - [ -0.0028636100000000, -0.0008193000000000, 0.0010744600000000 ] - [ -0.0013075500000000, 0.0004372800000000, 0.0012697600000000 ] - [ 0.0000060900000000, -0.0000027000000000, 0.0001388300000000 ] - [ -0.0002983100000000, -0.0001560400000000, -0.0000784600000000 ] - [ -0.0000088700000000, -0.0000003400000000, 0.0009551800000000 ] - [ -0.0000191000000000, 0.0000129000000000, 0.0009286200000000 ] - [ 0.0029069000000000, 0.0154574300000000, -0.0314749800000000 ] - [ -0.0009099400000000, 0.0005532900000000, 0.0001833700000000 ] - [ 0.0006545700000000, -0.0000828900000000, -0.0062465500000000 ] - [ -0.0064483400000000, -0.0144026900000000, -0.0351296400000000 ] - [ -0.0001329800000000, -0.0010664600000000, 0.0005912100000000 ] - [ 0.0005342400000000, -0.0008104100000000, 0.0014271200000000 ] - [ -0.0007140600000000, 0.0005708300000000, 0.0047318800000000 ] - [ -0.0008185100000000, -0.0012389700000000, -0.0043560400000000 ] - [ -0.0002835800000000, -0.0000434300000000, 0.0018850400000000 ] - [ -0.0004493900000000, 0.0001017500000000, 0.0014841300000000 ] - [ -0.0001091900000000, 0.0003002200000000, 0.0012071900000000 ] - [ 0.0001131600000000, -0.0002923200000000, 0.0011968000000000 ] - [ 0.0001226100000000, 0.0000162400000000, 0.0011156400000000 ] - [ 0.0001242500000000, -0.0004167400000000, 0.0020050500000000 ] - [ -0.0000558200000000, 0.0003301700000000, 0.0015759500000000 ] - [ 0.0002711900000000, 0.0000486700000000, 0.0019309700000000 ] - [ -0.0000050800000000, 0.0000284100000000, 0.0005064100000000 ] - [ -0.0010098600000000, -0.0041743100000000, 0.0044621700000000 ] - [ 0.0000224300000000, 0.0003565800000000, 0.0005712400000000 ] - [ -0.0002339400000000, -0.0001727400000000, -0.0005550200000000 ] - [ 0.0002377100000000, 0.0001555100000000, -0.0005119400000000 ] - [ 0.0121206500000000, -0.0032391600000000, 0.0891515900000000 ] - [ 0.0001233100000000, -0.0015080600000000, -0.0040029500000000 ] - [ 0.0001955500000000, 0.0002351900000000, -0.0007408500000000 ] - [ 0.0000987300000000, 0.0000891900000000, -0.0003793800000000 ] - [ 0.0004838500000000, -0.0002420400000000, -0.0002005200000000 ] - [ 0.0001948300000000, 0.0003970200000000, -0.0001638800000000 ] - [ -0.0002450000000000, -0.0000331400000000, -0.0000752400000000 ] - [ -0.0001311600000000, 0.0003619500000000, -0.0004074200000000 ] - [ -0.0006286800000000, -0.0002885500000000, 0.0009261600000000 ] - [ -0.0000781700000000, 0.0001268300000000, -0.0000093400000000 ] - [ 0.0016147200000000, 0.0058310200000000, 0.0052685500000000 ] - [ -0.0001784600000000, 0.0003199300000000, -0.0002035000000000 ] - [ -0.0005383900000000, 0.0001647900000000, 0.0017446200000000 ] - [ -0.0033427500000000, 0.0033457400000000, 0.0008970200000000 ] - [ -0.0043384900000000, 0.0003604900000000, 0.0004554500000000 ] - [ 0.0015633900000000, -0.0001789300000000, 0.0023805200000000 ] - [ -0.0004315900000000, -0.0002800300000000, -0.0010895500000000 ] - [ -0.0003691100000000, -0.0002349900000000, 0.0007321100000000 ] - [ 0.0001535900000000, -0.0008127200000000, -0.0004776500000000 ] - [ -0.0001118500000000, 0.0006651800000000, -0.0010556700000000 ] - [ -0.0004334000000000, -0.0045412600000000, 0.0020991100000000 ] - [ -0.0016856900000000, 0.0001776500000000, -0.0375414800000000 ] - [ 0.0003361200000000, 0.0006115600000000, -0.0015028000000000 ] - [ 0.0021952200000000, -0.0000542300000000, 0.0004761300000000 ] - [ 0.0001226500000000, 0.0000064700000000, -0.0002307700000000 ] - [ -0.0005283800000000, 0.0003815900000000, -0.0002011100000000 ] - [ -0.0006494000000000, -0.0000544100000000, -0.0008877500000000 ] - [ -0.0005508900000000, 0.0023957100000000, 0.0052266500000000 ] - [ -0.0000506600000000, 0.0000253700000000, -0.0000882800000000 ] - [ -0.0014923500000000, -0.0015323100000000, 0.0051434000000000 ] - [ 0.0029788700000000, 0.0038016400000000, 0.0013606900000000 ] - [ 0.0001482400000000, -0.0003392500000000, 0.0009515300000000 ] - [ 0.0001106800000000, -0.0003875400000000, 0.0007808100000000 ] - [ 0.0002005100000000, -0.0000645400000000, -0.0001072100000000 ] - [ -0.0000491000000000, -0.0000434800000000, 0.0005999800000000 ] - [ -0.0000653800000000, -0.0002943500000000, 0.0016581000000000 ] - [ 0.0006814300000000, -0.0006004800000000, -0.0008013100000000 ] - [ -0.0008003500000000, 0.0006112600000000, -0.0002944500000000 ] - [ 0.0013992200000000, -0.0010447600000000, 0.0004770400000000 ] - [ -0.0001896900000000, 0.0000587700000000, -0.0005376400000000 ] - [ 0.0001877800000000, -0.0002729400000000, -0.0008218200000000 ] - [ -0.0001625700000000, -0.0001464800000000, -0.0005405500000000 ] - [ -0.0001672400000000, -0.0001361700000000, -0.0004779800000000 ] - [ 0.0003269800000000, -0.0001826700000000, -0.0010740100000000 ] - [ 0.0000874500000000, 0.0001160300000000, -0.0001028400000000 ] - [ 0.0004616400000000, -0.0001165700000000, -0.0005434600000000 ] - [ 0.0000905100000000, 0.0003818700000000, -0.0008163100000000 ] - [ 0.0000998100000000, 0.0001040600000000, -0.0005886900000000 ] - [ 0.0002275200000000, -0.0001461100000000, -0.0000111700000000 ] - [ 0.0000919000000000, 0.0001893800000000, -0.0005551700000000 ] - [ -0.0002049800000000, -0.0001916200000000, -0.0002377400000000 ] - [ -0.0001858400000000, 0.0000769000000000, -0.0000541500000000 ] - [ 0.0001507000000000, -0.0001551900000000, -0.0005410000000000 ] - [ -0.0000369100000000, 0.0001488500000000, -0.0002006200000000 ] - [ -0.0001413000000000, 0.0002621500000000, -0.0006025100000000 ] - [ -0.0002232200000000, 0.0001904700000000, -0.0004317300000000 ] - [ -0.0000894700000000, -0.0001198500000000, -0.0001092100000000 ] - [ 0.0001500900000000, 0.0002011300000000, -0.0003972000000000 ] - [ -0.0000008800000000, -0.0000007400000000, -0.0004000300000000 ] - [ 0.0001428300000000, -0.0002612500000000, -0.0006089600000000 ] - [ -0.0002727700000000, -0.0002677300000000, -0.0005534700000000 ] - [ -0.0001556000000000, -0.0001988400000000, -0.0003999500000000 ] - [ 0.0001742000000000, -0.0002250100000000, -0.0003873900000000 ] - [ 0.0001025100000000, 0.0004863700000000, -0.0005649400000000 ] - [ -0.0002161900000000, 0.0001732500000000, -0.0002450200000000 ] - [ 0.0001907500000000, -0.0000668800000000, -0.0005248500000000 ] - [ -0.0000976700000000, -0.0001063100000000, -0.0005465600000000 ] - [ 0.0001308600000000, -0.0001051900000000, -0.0005765700000000 ] - [ 0.0000696200000000, 0.0000447100000000, -0.0004251500000000 ] - [ -0.0000759400000000, 0.0000505900000000, 0.0000016100000000 ] - [ -0.0001640800000000, 0.0001533900000000, -0.0005453800000000 ] - [ 0.0000360900000000, 0.0002232000000000, -0.0001929400000000 ] - [ 0.0001097900000000, 0.0001994100000000, -0.0002637200000000 ] - [ -0.0000341800000000, -0.0002243500000000, -0.0001916600000000 ] - [ 0.0000047200000000, 0.0000050500000000, -0.0000197800000000 ] - [ 0.0002148800000000, -0.0001709700000000, -0.0002466100000000 ] - [ 0.0001573200000000, 0.0001695600000000, -0.0005805100000000 ] - [ 0.0002209700000000, -0.0000557900000000, -0.0001656000000000 ] - [ -0.0000943400000000, -0.0004925100000000, -0.0006103700000000 ] - [ -0.0001900600000000, 0.0002759900000000, -0.0008305600000000 ] - [ -0.0000022900000000, -0.0002172300000000, -0.0005190500000000 ] - [ -0.0004994400000000, 0.0001093000000000, -0.0005930500000000 ] - [ -0.0001212600000000, 0.0001030000000000, -0.0005766400000000 ]- atom: 44 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0027215500000000, 0.0032834900000000, -0.0043100700000000 ] - [ -0.0000444600000000, -0.0000198200000000, -0.0000480300000000 ] - [ -0.0015589500000000, -0.0010992900000000, -0.0023054900000000 ] - [ 0.0033061700000000, 0.0028401700000000, 0.0039705500000000 ] - [ -0.0000173500000000, 0.0000107900000000, -0.0001355200000000 ] - [ 0.0008844000000000, -0.0004486300000000, -0.0008205700000000 ] - [ 0.0000458900000000, 0.0000367900000000, -0.0001645200000000 ] - [ -0.0000115500000000, 0.0000056700000000, 0.0000592800000000 ] - [ 0.0006014700000000, -0.0004668900000000, 0.0001848400000000 ] - [ -0.0006632500000000, 0.0008377500000000, 0.0006323900000000 ] - [ -0.0006847600000000, 0.0007915000000000, -0.0005661700000000 ] - [ 0.0000166500000000, 0.0000011600000000, 0.0004013700000000 ] - [ -0.0000188100000000, -0.0000080200000000, -0.0004141500000000 ] - [ 0.0000098300000000, -0.0000003600000000, -0.0004017900000000 ] - [ 0.0000140700000000, -0.0000110100000000, 0.0003723700000000 ] - [ -0.0010791700000000, -0.0007955800000000, 0.0017016600000000 ] - [ 0.0002537700000000, 0.0002219700000000, 0.0008075800000000 ] - [ -0.0079538100000000, -0.0021491000000000, -0.0003823900000000 ] - [ -0.0006810400000000, 0.0001489900000000, -0.0003688400000000 ] - [ 0.0007924100000000, -0.0000813100000000, -0.0012750600000000 ] - [ 0.1038200600000000, -0.0081344600000000, -0.0008712400000000 ] - [ -0.0249026200000000, -0.0115853400000000, -0.0003826300000000 ] - [ 0.0080200900000000, 0.0043756100000000, 0.0003477900000000 ] - [ 0.0001035200000000, -0.0001871500000000, 0.0013074300000000 ] - [ -0.0009577500000000, -0.0001031600000000, 0.0006394800000000 ] - [ -0.0002770500000000, -0.0000737000000000, -0.0003979000000000 ] - [ 0.0007957800000000, 0.0003020500000000, -0.0002110200000000 ] - [ -0.0006061900000000, -0.0004927700000000, -0.0012676400000000 ] - [ 0.0002877000000000, 0.0000752100000000, -0.0004011400000000 ] - [ 0.0000879600000000, -0.0002905500000000, 0.0002976400000000 ] - [ -0.0000889900000000, 0.0002835400000000, 0.0002983800000000 ] - [ 0.0003978400000000, 0.0000915000000000, 0.0008383300000000 ] - [ -0.0001516100000000, 0.0001170200000000, -0.0002207300000000 ] - [ -0.0009104700000000, -0.0002370400000000, -0.0007763900000000 ] - [ 0.0042713600000000, 0.0071460200000000, 0.0173106700000000 ] - [ 0.0040915400000000, 0.0065532300000000, -0.0161486000000000 ] - [ 0.0018203400000000, 0.0000785800000000, -0.0004222600000000 ] - [ -0.0001201800000000, -0.0000527500000000, 0.0003160400000000 ] - [ -0.0011962500000000, -0.0010158100000000, 0.0008150400000000 ] - [ 0.0048905700000000, 0.0035433100000000, 0.0039918100000000 ] - [ 0.0015938300000000, 0.0007834200000000, -0.0004383000000000 ] - [ 0.0004363300000000, -0.0004617100000000, 0.0004136100000000 ] - [ 0.0107665200000000, -0.0037742400000000, 0.0047574900000000 ] - [ -0.1482904100000000, 0.0055911800000000, 0.0005530000000000 ] - [ -0.0009393000000000, -0.0092034500000000, -0.0036080800000000 ] - [ -0.0000411800000000, -0.0001720300000000, 0.0001501000000000 ] - [ 0.0110286700000000, -0.0043611000000000, -0.0045422100000000 ] - [ -0.0006234000000000, -0.0001129300000000, 0.0011731600000000 ] - [ 0.0180986600000000, -0.0014645800000000, 0.0002109600000000 ] - [ 0.0000750700000000, 0.0000072800000000, 0.0000234000000000 ] - [ -0.0001106700000000, 0.0002861400000000, 0.0000087800000000 ] - [ 0.0001554900000000, -0.0001113400000000, -0.0000852400000000 ] - [ 0.0006270800000000, -0.0000784900000000, 0.0002238700000000 ] - [ -0.0014609300000000, -0.0010115900000000, -0.0009238300000000 ] - [ 0.0002369300000000, -0.0002812600000000, -0.0000123100000000 ] - [ -0.0028999300000000, 0.0014558400000000, -0.0001022500000000 ] - [ 0.0001308100000000, 0.0003236700000000, -0.0000076900000000 ] - [ -0.0003277900000000, 0.0001989600000000, 0.0002612600000000 ] - [ 0.0001421400000000, -0.0001613700000000, -0.0001329400000000 ] - [ -0.0006958400000000, -0.0097374700000000, 0.0032899400000000 ] - [ 0.0001677600000000, -0.0001086200000000, -0.0002966200000000 ] - [ 0.0060344100000000, 0.0092949100000000, -0.0000963700000000 ] - [ -0.0017943100000000, 0.0070472600000000, 0.0003137300000000 ] - [ 0.0001139500000000, 0.0001868600000000, 0.0002499500000000 ] - [ -0.0003415200000000, 0.0003232200000000, -0.0000820600000000 ] - [ 0.0021791900000000, -0.0009888400000000, 0.0001364800000000 ] - [ -0.0000086600000000, -0.0003456700000000, -0.0001699400000000 ] - [ -0.0000886900000000, -0.0000557600000000, 0.0000618300000000 ] - [ 0.0004143700000000, -0.0000465200000000, 0.0002253200000000 ] - [ 0.0018977700000000, -0.0002972700000000, 0.0005471200000000 ] - [ 0.0016472900000000, 0.0005359800000000, 0.0003931100000000 ] - [ -0.0001241000000000, -0.0003510300000000, -0.0000580200000000 ] - [ 0.0006007600000000, 0.0004580200000000, -0.0012379800000000 ] - [ 0.0002583300000000, -0.0005394500000000, -0.0003106300000000 ] - [ 0.0056591300000000, 0.0040062900000000, -0.0039618900000000 ] - [ -0.0003246100000000, 0.0001596500000000, -0.0002629900000000 ] - [ -0.0004406300000000, 0.0001275200000000, -0.0004761000000000 ] - [ 0.0002117700000000, -0.0000711300000000, -0.0001475400000000 ] - [ -0.0001716000000000, 0.0000624900000000, 0.0001674500000000 ] - [ -0.0001753100000000, -0.0003179000000000, -0.0000008100000000 ] - [ 0.0001736300000000, 0.0003209900000000, 0.0000113800000000 ] - [ 0.0001686200000000, 0.0002459000000000, 0.0002760400000000 ] - [ 0.0003132200000000, -0.0001824200000000, 0.0000278600000000 ] - [ 0.0000478300000000, 0.0001763600000000, -0.0001090900000000 ] - [ 0.0000952800000000, 0.0001223300000000, -0.0002270300000000 ] - [ 0.0001214900000000, -0.0000970500000000, 0.0002423600000000 ] - [ 0.0000440400000000, 0.0002091400000000, -0.0001560800000000 ] - [ -0.0001570000000000, -0.0002081100000000, 0.0000871200000000 ] - [ -0.0002036700000000, 0.0000518900000000, 0.0001799900000000 ] - [ -0.0009745800000000, 0.0000575700000000, 0.0007063600000000 ] - [ -0.0001266500000000, 0.0000980800000000, 0.0002450300000000 ] - [ -0.0003653000000000, 0.0001569500000000, 0.0000982700000000 ] - [ -0.0002078900000000, 0.0001636900000000, -0.0000649400000000 ] - [ -0.0001392900000000, -0.0001588400000000, 0.0001813400000000 ] - [ 0.0003207400000000, 0.0001921300000000, -0.0000083400000000 ] - [ -0.0001740800000000, 0.0001219600000000, -0.0000676000000000 ] - [ 0.0002867400000000, -0.0001721600000000, -0.0000187100000000 ] - [ -0.0000408300000000, -0.0001764400000000, -0.0001094000000000 ] - [ -0.0004326200000000, -0.0001643200000000, -0.0000047400000000 ] - [ 0.0002099000000000, -0.0001645800000000, -0.0000657200000000 ] - [ 0.0006534100000000, 0.0002982400000000, -0.0000582900000000 ] - [ -0.0001200600000000, 0.0000453100000000, 0.0002385500000000 ] - [ 0.0005540200000000, 0.0001056300000000, -0.0001143700000000 ] - [ -0.0000942900000000, -0.0001187400000000, -0.0002205900000000 ] - [ 0.0001598100000000, -0.0001382000000000, -0.0008830500000000 ] - [ -0.0000030700000000, -0.0000034600000000, -0.0001840300000000 ] - [ 0.0000024100000000, -0.0000004400000000, 0.0001981400000000 ] - [ 0.0009282500000000, -0.0005682200000000, 0.0017808100000000 ] - [ 0.0001978900000000, 0.0001654600000000, 0.0001698300000000 ] - [ 0.0001611600000000, 0.0002068700000000, 0.0000868100000000 ] - [ -0.0000695300000000, -0.0002059400000000, 0.0000637000000000 ] - [ 0.0000651600000000, 0.0000051400000000, 0.0001376400000000 ] - [ 0.0000812500000000, -0.0001990000000000, 0.0001268100000000 ] - [ 0.0001700200000000, -0.0000679400000000, 0.0001607700000000 ] - [ 0.0002037400000000, -0.0000496600000000, 0.0001831000000000 ] - [ -0.0003603700000000, -0.0004965600000000, -0.0004263900000000 ] - [ -0.0002121800000000, 0.0000721800000000, -0.0001671600000000 ] - [ -0.0000498800000000, -0.0002069500000000, -0.0001584500000000 ] - [ -0.0003089500000000, 0.0001834600000000, 0.0000263400000000 ] - [ 0.0001555700000000, 0.0000931900000000, -0.0003915300000000 ]- atom: 44 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0028214700000000, -0.0031995000000000, 0.0040368500000000 ] - [ 0.0000450800000000, 0.0000200200000000, 0.0001975000000000 ] - [ 0.0015621800000000, 0.0010922800000000, 0.0021410900000000 ] - [ -0.0034214400000000, -0.0027543000000000, -0.0036931200000000 ] - [ 0.0000178100000000, -0.0000107000000000, -0.0000146000000000 ] - [ -0.0008944500000000, 0.0004499800000000, 0.0009651200000000 ] - [ -0.0000458000000000, -0.0000367100000000, 0.0000138700000000 ] - [ 0.0000120800000000, -0.0000056200000000, 0.0000914100000000 ] - [ -0.0006104600000000, 0.0004657100000000, -0.0009928300000000 ] - [ 0.0006722700000000, -0.0008279500000000, -0.0014362800000000 ] - [ 0.0006941500000000, -0.0007819600000000, 0.0013708500000000 ] - [ -0.0000170400000000, -0.0000008100000000, 0.0004133100000000 ] - [ 0.0000184900000000, 0.0000083200000000, -0.0003999000000000 ] - [ -0.0000092900000000, -0.0000000300000000, -0.0004117100000000 ] - [ -0.0000129400000000, 0.0000105600000000, 0.0004413800000000 ] - [ 0.0010802200000000, 0.0007890300000000, -0.0008769600000000 ] - [ -0.0008351300000000, -0.0003678300000000, -0.0001078200000000 ] - [ 0.0073466700000000, 0.0019548300000000, -0.0003136400000000 ] - [ 0.0005302700000000, 0.0004358500000000, -0.0003260200000000 ] - [ -0.0006385900000000, -0.0005007300000000, 0.0005810700000000 ] - [ -0.0962955900000000, 0.0075026200000000, 0.0001506500000000 ] - [ 0.0249764300000000, 0.0111520100000000, 0.0010728000000000 ] - [ -0.0081168900000000, -0.0037453600000000, 0.0003448200000000 ] - [ 0.0004754600000000, 0.0003319200000000, -0.0006108200000000 ] - [ 0.0003732600000000, -0.0000467400000000, 0.0000623600000000 ] - [ -0.0003058600000000, -0.0000736600000000, -0.0002958200000000 ] - [ -0.0009350700000000, 0.0002820500000000, -0.0004867000000000 ] - [ 0.0007481800000000, -0.0000933000000000, 0.0005686900000000 ] - [ 0.0002957000000000, 0.0000722600000000, -0.0002928900000000 ] - [ 0.0000604300000000, -0.0002931400000000, 0.0003949500000000 ] - [ -0.0000586600000000, 0.0002999800000000, 0.0003944500000000 ] - [ 0.0001886000000000, 0.0000576900000000, -0.0001437600000000 ] - [ -0.0002622700000000, -0.0000165000000000, -0.0001234000000000 ] - [ 0.0012606000000000, 0.0001189900000000, 0.0004986000000000 ] - [ -0.0046752200000000, -0.0069303400000000, -0.0168026500000000 ] - [ -0.0045012100000000, -0.0070736500000000, 0.0158828800000000 ] - [ -0.0014420800000000, 0.0005532600000000, 0.0003817600000000 ] - [ 0.0003144600000000, 0.0002960400000000, 0.0001573200000000 ] - [ 0.0018230700000000, 0.0006413000000000, -0.0007972900000000 ] - [ -0.0047685200000000, -0.0032161800000000, -0.0043648500000000 ] - [ -0.0013921800000000, -0.0005564200000000, -0.0000303300000000 ] - [ -0.0002144000000000, 0.0002698900000000, 0.0000633000000000 ] - [ -0.0105432100000000, 0.0041292000000000, -0.0049958600000000 ] - [ 0.1415505400000000, -0.0054400500000000, -0.0004088100000000 ] - [ 0.0004514400000000, 0.0092282000000000, 0.0039170100000000 ] - [ -0.0000772300000000, -0.0001810300000000, 0.0001231100000000 ] - [ -0.0111429100000000, 0.0044870800000000, 0.0049116000000000 ] - [ -0.0000067100000000, 0.0004773900000000, -0.0011946800000000 ] - [ -0.0189289000000000, 0.0019461500000000, -0.0003697500000000 ] - [ -0.0002692600000000, -0.0002514700000000, 0.0004537600000000 ] - [ 0.0004392600000000, 0.0001265000000000, -0.0001604100000000 ] - [ -0.0001560000000000, 0.0001115600000000, -0.0002969300000000 ] - [ 0.0000027300000000, -0.0002852600000000, -0.0002459900000000 ] - [ 0.0013457400000000, 0.0006484400000000, 0.0006613000000000 ] - [ -0.0005655800000000, -0.0001307300000000, -0.0001391100000000 ] - [ 0.0032590900000000, -0.0019516900000000, -0.0000467900000000 ] - [ 0.0002329300000000, 0.0003025100000000, 0.0000330000000000 ] - [ -0.0000850500000000, 0.0001316700000000, -0.0001084900000000 ] - [ 0.0002728300000000, 0.0000605900000000, -0.0002122500000000 ] - [ 0.0004289200000000, 0.0094080400000000, -0.0037250600000000 ] - [ 0.0000784900000000, -0.0000869500000000, -0.0001783000000000 ] - [ -0.0059958500000000, -0.0091651400000000, -0.0002847400000000 ] - [ 0.0018757100000000, -0.0070842300000000, 0.0000695600000000 ] - [ 0.0000030100000000, 0.0001672500000000, 0.0000225500000000 ] - [ 0.0004420100000000, 0.0000925700000000, 0.0004226200000000 ] - [ -0.0018139900000000, 0.0013961600000000, 0.0000167500000000 ] - [ -0.0000891600000000, -0.0000711500000000, 0.0005129500000000 ] - [ 0.0000894800000000, 0.0000561700000000, 0.0003202800000000 ] - [ -0.0000011500000000, -0.0002850800000000, -0.0000727000000000 ] - [ -0.0015308000000000, 0.0001818000000000, -0.0002595900000000 ] - [ -0.0012259200000000, -0.0006525600000000, -0.0000545800000000 ] - [ -0.0002406600000000, -0.0002768600000000, 0.0000839900000000 ] - [ -0.0009452200000000, -0.0003336200000000, 0.0009600200000000 ] - [ -0.0003798700000000, 0.0001286800000000, -0.0000347100000000 ] - [ -0.0062923300000000, -0.0036779000000000, 0.0041030600000000 ] - [ 0.0000804100000000, 0.0000364400000000, -0.0002122400000000 ] - [ 0.0000242300000000, -0.0000273900000000, 0.0001311400000000 ] - [ 0.0001421900000000, -0.0000462300000000, -0.0001258000000000 ] - [ -0.0001812000000000, 0.0000547900000000, 0.0001074200000000 ] - [ -0.0001883100000000, -0.0003070000000000, -0.0000275200000000 ] - [ 0.0001920400000000, 0.0003076300000000, -0.0000368400000000 ] - [ 0.0000273800000000, -0.0000002100000000, 0.0001979000000000 ] - [ 0.0003124600000000, -0.0001833300000000, -0.0000000200000000 ] - [ 0.0000716500000000, 0.0001766800000000, -0.0001656600000000 ] - [ 0.0001011400000000, 0.0001222600000000, -0.0002466900000000 ] - [ 0.0001233400000000, -0.0000990000000000, 0.0002316600000000 ] - [ 0.0000563200000000, 0.0002065200000000, -0.0001871100000000 ] - [ -0.0001739300000000, -0.0002033100000000, 0.0000652200000000 ] - [ -0.0002112900000000, 0.0000488900000000, 0.0001628800000000 ] - [ 0.0008507200000000, -0.0004092400000000, -0.0004218800000000 ] - [ -0.0001177100000000, 0.0000973000000000, 0.0002291400000000 ] - [ -0.0002603500000000, 0.0002085900000000, -0.0001231600000000 ] - [ -0.0002028500000000, 0.0001677100000000, -0.0000859300000000 ] - [ -0.0000568200000000, -0.0000860500000000, 0.0002932700000000 ] - [ 0.0000139000000000, 0.0002196400000000, -0.0001434900000000 ] - [ 0.0001743400000000, -0.0001217500000000, -0.0003138900000000 ] - [ 0.0003409900000000, -0.0001914000000000, -0.0000088400000000 ] - [ -0.0000761300000000, -0.0001773200000000, -0.0001654100000000 ] - [ 0.0001011800000000, -0.0002477300000000, -0.0001467300000000 ] - [ 0.0002021700000000, -0.0001684000000000, -0.0000860700000000 ] - [ -0.0002873400000000, 0.0003275700000000, 0.0000773000000000 ] - [ -0.0002906600000000, 0.0002836700000000, -0.0000852900000000 ] - [ -0.0001355600000000, -0.0002036500000000, -0.0002303900000000 ] - [ -0.0001001200000000, -0.0001249300000000, -0.0002525700000000 ] - [ 0.0000828600000000, -0.0000565800000000, 0.0004052600000000 ] - [ 0.0000034800000000, 0.0000034400000000, -0.0001983600000000 ] - [ -0.0000021800000000, 0.0000006700000000, 0.0001850600000000 ] - [ -0.0008053900000000, 0.0009162800000000, -0.0014954500000000 ] - [ -0.0000969500000000, 0.0002491500000000, 0.0001741900000000 ] - [ 0.0001692500000000, 0.0002047600000000, 0.0000655900000000 ] - [ -0.0000315400000000, -0.0002091000000000, 0.0002799900000000 ] - [ -0.0000659400000000, -0.0000065600000000, 0.0002444600000000 ] - [ 0.0003300600000000, -0.0001312400000000, 0.0000257700000000 ] - [ 0.0001841800000000, -0.0000510300000000, 0.0001147600000000 ] - [ 0.0002113700000000, -0.0000502700000000, 0.0001610700000000 ] - [ -0.0000069000000000, -0.0001318400000000, 0.0004532300000000 ] - [ -0.0001412000000000, 0.0000465900000000, -0.0001058800000000 ] - [ -0.0000496300000000, -0.0002077900000000, -0.0001843500000000 ] - [ -0.0003183500000000, 0.0001805000000000, 0.0000021000000000 ] - [ -0.0003984900000000, 0.0001029100000000, -0.0000842700000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002945200000000, 0.0034022100000000, -0.0017613400000000 ] - [ 0.0000033300000000, 0.0000170100000000, 0.0000362300000000 ] - [ -0.0000848000000000, 0.0000829100000000, -0.0000463300000000 ] - [ -0.0007058200000000, 0.0044752900000000, 0.0026222700000000 ] - [ 0.0000030600000000, -0.0000056400000000, -0.0000863100000000 ] - [ -0.0001951400000000, -0.0005360400000000, -0.0010123800000000 ] - [ -0.0000133200000000, -0.0000209900000000, -0.0001281800000000 ] - [ 0.0000020400000000, -0.0000035900000000, 0.0000340100000000 ] - [ -0.0001823700000000, -0.0004126900000000, 0.0003580700000000 ] - [ 0.0003878100000000, -0.0002376900000000, -0.0010534700000000 ] - [ 0.0003667300000000, -0.0002549400000000, 0.0011066200000000 ] - [ -0.0000031900000000, -0.0000057500000000, 0.0003981200000000 ] - [ 0.0000043500000000, 0.0000043200000000, -0.0004168800000000 ] - [ 0.0000000700000000, 0.0000038800000000, -0.0004323000000000 ] - [ -0.0000039000000000, 0.0000050400000000, 0.0004074300000000 ] - [ -0.0000625100000000, 0.0000359300000000, 0.0003529100000000 ] - [ -0.0003809000000000, -0.0005005300000000, -0.0001048100000000 ] - [ 0.0014595400000000, -0.0013891800000000, -0.0002545500000000 ] - [ 0.0001061900000000, 0.0000586400000000, -0.0001898600000000 ] - [ -0.0000330400000000, -0.0002049200000000, 0.0000734300000000 ] - [ -0.0030376200000000, 0.0118846300000000, -0.0001868400000000 ] - [ -0.0052717000000000, 0.0015314000000000, 0.0001176900000000 ] - [ -0.0004599700000000, -0.0138893800000000, 0.0003126900000000 ] - [ 0.0002453600000000, 0.0005278000000000, 0.0000769400000000 ] - [ -0.0002703100000000, 0.0002143400000000, 0.0000083700000000 ] - [ -0.0002962000000000, -0.0000662800000000, -0.0003812700000000 ] - [ -0.0002805500000000, 0.0005262600000000, -0.0002035500000000 ] - [ 0.0004109800000000, -0.0003145100000000, 0.0002429900000000 ] - [ 0.0002943600000000, 0.0000656000000000, -0.0003812000000000 ] - [ 0.0000708700000000, -0.0002947400000000, 0.0003070800000000 ] - [ -0.0000716600000000, 0.0002989500000000, 0.0003097200000000 ] - [ 0.0003199400000000, -0.0002322800000000, 0.0000599600000000 ] - [ -0.0002229200000000, 0.0000140600000000, -0.0001927800000000 ] - [ 0.0005931400000000, 0.0002849200000000, 0.0004959300000000 ] - [ 0.0048141400000000, -0.0025959800000000, 0.0029409100000000 ] - [ 0.0045782900000000, -0.0029777100000000, -0.0023964400000000 ] - [ -0.0004085900000000, 0.0006180400000000, 0.0004070500000000 ] - [ 0.0001517200000000, 0.0002803700000000, 0.0000664600000000 ] - [ 0.0005630400000000, 0.0013677500000000, -0.0003929900000000 ] - [ 0.0018896100000000, -0.0001885900000000, 0.0019712900000000 ] - [ 0.0002501600000000, 0.0008151000000000, -0.0002644900000000 ] - [ -0.0000244200000000, 0.0008987000000000, 0.0001764800000000 ] - [ -0.0004998400000000, 0.0006018100000000, -0.0005393900000000 ] - [ 0.0055922700000000, -0.0439655500000000, -0.0006326900000000 ] - [ -0.0051240900000000, 0.0075117000000000, 0.0037668000000000 ] - [ -0.0000605500000000, -0.0001588100000000, 0.0001370000000000 ] - [ -0.0005858500000000, 0.0004952500000000, 0.0004800200000000 ] - [ -0.0002566500000000, 0.0000240400000000, -0.0003757200000000 ] - [ -0.0040874600000000, -0.0029305700000000, -0.0001276200000000 ] - [ -0.0001113400000000, -0.0001620900000000, 0.0000579500000000 ] - [ 0.0002449000000000, 0.0002424700000000, -0.0000256200000000 ] - [ -0.0000390200000000, 0.0000369900000000, -0.0002379200000000 ] - [ 0.0002262600000000, -0.0000600600000000, -0.0001932500000000 ] - [ 0.0001430800000000, 0.0013141100000000, 0.0002198500000000 ] - [ -0.0002410600000000, -0.0002492000000000, -0.0000375000000000 ] - [ 0.0041502000000000, 0.0185561200000000, -0.0003455800000000 ] - [ 0.0002032000000000, 0.0002926900000000, 0.0000643200000000 ] - [ -0.0001948400000000, 0.0000401400000000, 0.0000698600000000 ] - [ 0.0002362100000000, 0.0000317400000000, -0.0001949300000000 ] - [ -0.0051265700000000, 0.0074206900000000, -0.0033307400000000 ] - [ 0.0000671000000000, -0.0000638800000000, -0.0002053400000000 ] - [ -0.0007426200000000, -0.0030347400000000, -0.0002405800000000 ] - [ 0.0022679900000000, 0.0082523900000000, 0.0003242500000000 ] - [ 0.0000418800000000, 0.0001567300000000, 0.0001054100000000 ] - [ 0.0001372000000000, 0.0000539300000000, 0.0000605400000000 ] - [ -0.0010348100000000, 0.0012788700000000, 0.0000067300000000 ] - [ -0.0001151400000000, -0.0000039800000000, 0.0002809300000000 ] - [ -0.0000099800000000, -0.0000402300000000, 0.0002833800000000 ] - [ 0.0001899800000000, -0.0000803600000000, 0.0001036300000000 ] - [ -0.0005246200000000, 0.0002779900000000, -0.0003892700000000 ] - [ 0.0003675500000000, 0.0006044400000000, 0.0002263800000000 ] - [ -0.0002018900000000, -0.0003107700000000, 0.0000448800000000 ] - [ -0.0005709000000000, -0.0005435100000000, 0.0004831900000000 ] - [ -0.0001792800000000, 0.0007810800000000, -0.0001621400000000 ] - [ 0.0020413500000000, -0.0000605500000000, -0.0021391600000000 ] - [ -0.0000530000000000, 0.0000607500000000, -0.0002551300000000 ] - [ -0.0001221100000000, 0.0001069200000000, -0.0002745900000000 ] - [ 0.0001661500000000, -0.0000395800000000, -0.0000886800000000 ] - [ -0.0001778200000000, 0.0000682700000000, 0.0001537700000000 ] - [ -0.0001825600000000, -0.0003143100000000, -0.0000013400000000 ] - [ 0.0001829700000000, 0.0003171500000000, -0.0000036400000000 ] - [ 0.0000596400000000, 0.0000196000000000, 0.0002231500000000 ] - [ 0.0003071500000000, -0.0001881700000000, 0.0000288900000000 ] - [ 0.0000560300000000, 0.0001790300000000, -0.0001190400000000 ] - [ 0.0000982000000000, 0.0001205100000000, -0.0002296900000000 ] - [ 0.0001228900000000, -0.0000998700000000, 0.0002459200000000 ] - [ 0.0000506400000000, 0.0002097200000000, -0.0001646600000000 ] - [ -0.0001678300000000, -0.0002033500000000, 0.0000832800000000 ] - [ -0.0002085300000000, 0.0000509300000000, 0.0001814500000000 ] - [ 0.0001460900000000, -0.0006371500000000, -0.0001087900000000 ] - [ -0.0001225200000000, 0.0000990500000000, 0.0002471900000000 ] - [ -0.0002866300000000, 0.0002131300000000, -0.0000556500000000 ] - [ -0.0002045700000000, 0.0001690400000000, -0.0000676800000000 ] - [ -0.0000797200000000, -0.0000795700000000, 0.0002310800000000 ] - [ 0.0001507900000000, 0.0001557600000000, -0.0000102300000000 ] - [ 0.0000670300000000, -0.0000645100000000, -0.0002671100000000 ] - [ 0.0003200100000000, -0.0002053100000000, -0.0000127100000000 ] - [ -0.0000557600000000, -0.0001800800000000, -0.0001210500000000 ] - [ -0.0001227500000000, -0.0001309200000000, -0.0000207600000000 ] - [ 0.0002042700000000, -0.0001689400000000, -0.0000681200000000 ] - [ 0.0002199100000000, 0.0001909600000000, 0.0003951600000000 ] - [ -0.0001912900000000, 0.0003726000000000, 0.0000619400000000 ] - [ 0.0000884500000000, -0.0002025000000000, -0.0002496200000000 ] - [ -0.0000982500000000, -0.0001221200000000, -0.0002316800000000 ] - [ 0.0001748100000000, -0.0001947500000000, -0.0001830900000000 ] - [ 0.0000009500000000, 0.0000015200000000, -0.0001862400000000 ] - [ -0.0000001600000000, -0.0000004100000000, 0.0001966000000000 ] - [ -0.0004764500000000, 0.0009490100000000, -0.0009911600000000 ] - [ -0.0000282600000000, 0.0002449800000000, 0.0001750500000000 ] - [ 0.0001655600000000, 0.0002039700000000, 0.0000834200000000 ] - [ -0.0000168600000000, -0.0002326100000000, 0.0001960400000000 ] - [ -0.0000029700000000, 0.0000142100000000, 0.0002526400000000 ] - [ 0.0001946800000000, -0.0002857500000000, 0.0001221400000000 ] - [ 0.0001787200000000, -0.0000666900000000, 0.0001564900000000 ] - [ 0.0002074400000000, -0.0000526300000000, 0.0001820500000000 ] - [ -0.0002071200000000, -0.0000702400000000, 0.0003993600000000 ] - [ -0.0001684700000000, 0.0000489900000000, -0.0000947200000000 ] - [ -0.0000493800000000, -0.0002097400000000, -0.0001634200000000 ] - [ -0.0003098600000000, 0.0001864500000000, 0.0000287300000000 ] - [ -0.0002434700000000, 0.0001760400000000, -0.0002099100000000 ]- atom: 44 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002219900000000, -0.0033132300000000, 0.0014771700000000 ] - [ -0.0000035800000000, -0.0000166900000000, 0.0001147900000000 ] - [ 0.0000919300000000, -0.0000740200000000, -0.0000906900000000 ] - [ 0.0006240900000000, -0.0043659000000000, -0.0023174500000000 ] - [ -0.0000033100000000, 0.0000055700000000, -0.0000633400000000 ] - [ 0.0001967300000000, 0.0005287100000000, 0.0011661500000000 ] - [ 0.0000129700000000, 0.0000202800000000, -0.0000219600000000 ] - [ -0.0000023600000000, 0.0000032600000000, 0.0001170100000000 ] - [ 0.0001830700000000, 0.0004087200000000, -0.0011746500000000 ] - [ -0.0003913200000000, 0.0002303800000000, 0.0002379400000000 ] - [ -0.0003703000000000, 0.0002478500000000, -0.0002911200000000 ] - [ 0.0000021400000000, 0.0000058700000000, 0.0004170800000000 ] - [ -0.0000053400000000, -0.0000039400000000, -0.0003972800000000 ] - [ -0.0000001800000000, -0.0000043700000000, -0.0003816900000000 ] - [ 0.0000043000000000, -0.0000055000000000, 0.0004070300000000 ] - [ 0.0000669600000000, -0.0000291400000000, 0.0004546400000000 ] - [ -0.0002053600000000, 0.0003524900000000, 0.0007944300000000 ] - [ -0.0020290800000000, 0.0012628300000000, -0.0004387800000000 ] - [ -0.0002510500000000, 0.0005240000000000, -0.0005014600000000 ] - [ 0.0001779300000000, -0.0003804800000000, -0.0007619100000000 ] - [ 0.0031935200000000, -0.0117554400000000, -0.0005025600000000 ] - [ 0.0054822500000000, -0.0021624300000000, 0.0005743300000000 ] - [ 0.0002786600000000, 0.0144424800000000, 0.0003815500000000 ] - [ 0.0003381400000000, -0.0003780900000000, 0.0006145700000000 ] - [ -0.0003105100000000, -0.0003618800000000, 0.0006804500000000 ] - [ -0.0002873300000000, -0.0000809900000000, -0.0003118300000000 ] - [ 0.0001293400000000, 0.0000577400000000, -0.0004919800000000 ] - [ -0.0002597800000000, -0.0002670200000000, -0.0009308800000000 ] - [ 0.0002877200000000, 0.0000814500000000, -0.0003129900000000 ] - [ 0.0000766300000000, -0.0002883900000000, 0.0003857200000000 ] - [ -0.0000765100000000, 0.0002839200000000, 0.0003833200000000 ] - [ 0.0002614100000000, 0.0003812000000000, 0.0006351700000000 ] - [ -0.0001922500000000, 0.0000857200000000, -0.0001518300000000 ] - [ -0.0002347700000000, -0.0004018200000000, -0.0007638500000000 ] - [ -0.0051921300000000, 0.0026386700000000, -0.0027257400000000 ] - [ -0.0049678000000000, 0.0022815700000000, 0.0024251400000000 ] - [ 0.0007689600000000, 0.0000051600000000, -0.0004341700000000 ] - [ 0.0000437000000000, -0.0000351100000000, 0.0004094300000000 ] - [ 0.0000615400000000, -0.0017319700000000, 0.0004302400000000 ] - [ -0.0017809100000000, 0.0005501300000000, -0.0022467700000000 ] - [ -0.0000570400000000, -0.0005620400000000, -0.0002087400000000 ] - [ 0.0002820300000000, -0.0010998800000000, 0.0002942300000000 ] - [ 0.0005461200000000, -0.0001556900000000, 0.0001583900000000 ] - [ -0.0054211400000000, 0.0434951000000000, 0.0007472300000000 ] - [ 0.0048311200000000, -0.0074776700000000, -0.0035082200000000 ] - [ -0.0000582200000000, -0.0001942500000000, 0.0001349500000000 ] - [ 0.0002866200000000, -0.0002656400000000, 0.0000306500000000 ] - [ -0.0003678900000000, 0.0003444700000000, 0.0003456500000000 ] - [ 0.0036841400000000, 0.0032285700000000, -0.0000232000000000 ] - [ -0.0000856300000000, -0.0000825600000000, 0.0004164000000000 ] - [ 0.0000861800000000, 0.0001687600000000, -0.0001265800000000 ] - [ 0.0000377600000000, -0.0000362900000000, -0.0001450500000000 ] - [ 0.0004010300000000, -0.0003044800000000, 0.0001676200000000 ] - [ -0.0002622800000000, -0.0016660500000000, -0.0005049000000000 ] - [ -0.0000911900000000, -0.0001624100000000, -0.0001147500000000 ] - [ -0.0036232800000000, -0.0184708000000000, 0.0001862100000000 ] - [ 0.0001605900000000, 0.0003331100000000, -0.0000385700000000 ] - [ -0.0002170100000000, 0.0002898600000000, 0.0000810600000000 ] - [ 0.0001790000000000, -0.0001313100000000, -0.0001497300000000 ] - [ 0.0050596000000000, -0.0077320400000000, 0.0029355500000000 ] - [ 0.0001769000000000, -0.0001311900000000, -0.0002686900000000 ] - [ 0.0007264300000000, 0.0030063500000000, -0.0001418400000000 ] - [ -0.0023674200000000, -0.0084605200000000, 0.0000538500000000 ] - [ 0.0000740400000000, 0.0001970500000000, 0.0001657500000000 ] - [ -0.0000364400000000, 0.0003606400000000, 0.0002833100000000 ] - [ 0.0013498800000000, -0.0008684000000000, 0.0001451700000000 ] - [ 0.0000141800000000, -0.0004105200000000, 0.0000666100000000 ] - [ 0.0000095100000000, 0.0000396100000000, 0.0001000700000000 ] - [ 0.0002202700000000, -0.0002515800000000, 0.0000470100000000 ] - [ 0.0008712200000000, -0.0003996600000000, 0.0006608100000000 ] - [ 0.0000437700000000, -0.0006958800000000, 0.0001172700000000 ] - [ -0.0001642300000000, -0.0003173900000000, -0.0000190100000000 ] - [ 0.0002117000000000, 0.0006554400000000, -0.0007475600000000 ] - [ 0.0000919900000000, -0.0012019900000000, -0.0001770600000000 ] - [ -0.0026842500000000, 0.0004338200000000, 0.0021738400000000 ] - [ -0.0001905600000000, 0.0001346100000000, -0.0002195900000000 ] - [ -0.0002920400000000, -0.0000085600000000, -0.0000682900000000 ] - [ 0.0001864100000000, -0.0000769400000000, -0.0001825500000000 ] - [ -0.0001755800000000, 0.0000485600000000, 0.0001199500000000 ] - [ -0.0001819400000000, -0.0003108900000000, -0.0000265300000000 ] - [ 0.0001821600000000, 0.0003115500000000, -0.0000212300000000 ] - [ 0.0001344500000000, 0.0002234100000000, 0.0002510800000000 ] - [ 0.0003181300000000, -0.0001778900000000, -0.0000015900000000 ] - [ 0.0000627500000000, 0.0001737100000000, -0.0001550100000000 ] - [ 0.0000974600000000, 0.0001238400000000, -0.0002440300000000 ] - [ 0.0001211400000000, -0.0000961800000000, 0.0002281900000000 ] - [ 0.0000489400000000, 0.0002059500000000, -0.0001785200000000 ] - [ -0.0001630100000000, -0.0002082200000000, 0.0000689600000000 ] - [ -0.0002072200000000, 0.0000497200000000, 0.0001614700000000 ] - [ -0.0002616000000000, 0.0002825800000000, 0.0003819800000000 ] - [ -0.0001224900000000, 0.0000960300000000, 0.0002271100000000 ] - [ -0.0003395200000000, 0.0001526500000000, 0.0000301300000000 ] - [ -0.0002073200000000, 0.0001614700000000, -0.0000831500000000 ] - [ -0.0001166200000000, -0.0001653300000000, 0.0002438700000000 ] - [ 0.0001789300000000, 0.0002567500000000, -0.0001412000000000 ] - [ -0.0000663100000000, 0.0000633300000000, -0.0001158800000000 ] - [ 0.0003073100000000, -0.0001586700000000, -0.0000146500000000 ] - [ -0.0000618000000000, -0.0001737200000000, -0.0001529900000000 ] - [ -0.0002068300000000, -0.0002811300000000, -0.0001312900000000 ] - [ 0.0002070200000000, -0.0001639400000000, -0.0000831300000000 ] - [ 0.0001430200000000, 0.0004348500000000, -0.0003648000000000 ] - [ -0.0002214800000000, -0.0000420700000000, 0.0000893100000000 ] - [ 0.0003248600000000, 0.0001003600000000, -0.0000934400000000 ] - [ -0.0000968200000000, -0.0001216800000000, -0.0002415000000000 ] - [ 0.0000695200000000, -0.0000001200000000, -0.0002875600000000 ] - [ -0.0000012800000000, -0.0000017500000000, -0.0001957600000000 ] - [ -0.0000003400000000, 0.0000004900000000, 0.0001865000000000 ] - [ 0.0005871600000000, -0.0005889900000000, 0.0012526000000000 ] - [ 0.0001274200000000, 0.0001699300000000, 0.0001691200000000 ] - [ 0.0001635800000000, 0.0002075100000000, 0.0000689400000000 ] - [ -0.0000833100000000, -0.0001831500000000, 0.0001491200000000 ] - [ 0.0000029800000000, -0.0000135700000000, 0.0001301100000000 ] - [ 0.0002169500000000, -0.0000438700000000, 0.0000293200000000 ] - [ 0.0001747000000000, -0.0000521600000000, 0.0001180900000000 ] - [ 0.0002070800000000, -0.0000474300000000, 0.0001621900000000 ] - [ -0.0001579200000000, -0.0005581300000000, -0.0003750200000000 ] - [ -0.0001850400000000, 0.0000695600000000, -0.0001773100000000 ] - [ -0.0000508500000000, -0.0002053100000000, -0.0001792600000000 ] - [ -0.0003183800000000, 0.0001774300000000, -0.0000008900000000 ] - [ -0.0000018700000000, 0.0000193000000000, -0.0002637900000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005214500000000, -0.0005281700000000, 0.0054098500000000 ] - [ -0.0000096400000000, -0.0000174000000000, -0.0010035700000000 ] - [ -0.0008625300000000, -0.0006006500000000, -0.0008359200000000 ] - [ -0.0002781100000000, 0.0019060000000000, 0.0070364400000000 ] - [ -0.0000059600000000, 0.0000070500000000, -0.0011265800000000 ] - [ -0.0001747400000000, -0.0005914200000000, -0.0003654200000000 ] - [ -0.0000089800000000, -0.0000145700000000, -0.0011261400000000 ] - [ 0.0000012800000000, -0.0000042700000000, -0.0009737000000000 ] - [ 0.0001663200000000, 0.0004888600000000, -0.0004837300000000 ] - [ 0.0003444800000000, -0.0002098100000000, -0.0001020900000000 ] - [ -0.0002962100000000, 0.0001658000000000, 0.0007895900000000 ] - [ 0.0000045400000000, 0.0000053300000000, -0.0001006600000000 ] - [ 0.0000045600000000, 0.0000055400000000, -0.0009189800000000 ] - [ 0.0000011300000000, -0.0000034700000000, -0.0009281800000000 ] - [ -0.0000035400000000, 0.0000038200000000, -0.0001168700000000 ] - [ 0.0005740000000000, 0.0003979000000000, 0.0002108400000000 ] - [ -0.0003405300000000, -0.0004726200000000, -0.0013198700000000 ] - [ -0.0001274900000000, -0.0000342500000000, 0.0043374200000000 ] - [ 0.0001671900000000, 0.0001957000000000, -0.0012830400000000 ] - [ -0.0001430800000000, -0.0000310100000000, -0.0017705000000000 ] - [ 0.0001463900000000, 0.0000583000000000, 0.0229786500000000 ] - [ -0.0000018400000000, -0.0004843500000000, 0.0086230900000000 ] - [ -0.0000821800000000, 0.0001644200000000, 0.0071458900000000 ] - [ 0.0004769400000000, 0.0004060500000000, -0.0013402600000000 ] - [ -0.0002012400000000, -0.0003806900000000, -0.0007676300000000 ] - [ -0.0002835800000000, -0.0000406400000000, -0.0017947000000000 ] - [ 0.0002256600000000, 0.0002512100000000, -0.0024252400000000 ] - [ -0.0003818600000000, -0.0002160500000000, -0.0020582400000000 ] - [ 0.0002830300000000, 0.0000391700000000, -0.0017847000000000 ] - [ 0.0001084900000000, -0.0002989100000000, -0.0010975200000000 ] - [ -0.0001089300000000, 0.0002994600000000, -0.0010990100000000 ] - [ 0.0004172800000000, 0.0003946700000000, -0.0007048400000000 ] - [ -0.0002490500000000, -0.0000349600000000, 0.0001322300000000 ] - [ 0.0004934100000000, 0.0005113100000000, 0.0008996300000000 ] - [ 0.0147357600000000, 0.0042507900000000, 0.0086820500000000 ] - [ -0.0140732800000000, -0.0038401200000000, 0.0071859000000000 ] - [ 0.0008389000000000, -0.0004754100000000, -0.0016327000000000 ] - [ 0.0001347300000000, 0.0001274300000000, 0.0003875300000000 ] - [ 0.0010637600000000, 0.0003973800000000, -0.0018026200000000 ] - [ 0.0045580300000000, 0.0026370300000000, -0.0002308900000000 ] - [ -0.0000215000000000, 0.0000638900000000, -0.0010469600000000 ] - [ -0.0001118900000000, 0.0001613000000000, -0.0006385900000000 ] - [ -0.0016733100000000, 0.0010881700000000, -0.0024067000000000 ] - [ 0.0004561000000000, -0.0011539300000000, -0.0476084900000000 ] - [ -0.0039793200000000, 0.0053427400000000, -0.0003552300000000 ] - [ -0.0002323400000000, -0.0001660800000000, 0.0007231500000000 ] - [ 0.0013187100000000, -0.0007501700000000, -0.0017656600000000 ] - [ -0.0002924900000000, -0.0000899500000000, 0.0004809000000000 ] - [ 0.0000777300000000, 0.0001314400000000, -0.0029545600000000 ] - [ -0.0001883700000000, -0.0002523200000000, 0.0004008200000000 ] - [ 0.0002502300000000, 0.0002565900000000, 0.0002305000000000 ] - [ 0.0000699000000000, -0.0000655800000000, -0.0000490300000000 ] - [ 0.0003396900000000, -0.0000440900000000, -0.0000132400000000 ] - [ -0.0007188000000000, -0.0007329400000000, -0.0018113900000000 ] - [ -0.0002301300000000, -0.0002446400000000, 0.0002352300000000 ] - [ 0.0001530200000000, -0.0004935700000000, -0.0029546000000000 ] - [ 0.0002689200000000, 0.0001543500000000, 0.0005782200000000 ] - [ -0.0001597000000000, 0.0001142800000000, 0.0003839700000000 ] - [ 0.0002351600000000, -0.0000137700000000, 0.0001424700000000 ] - [ 0.0035362100000000, -0.0048457500000000, -0.0012387000000000 ] - [ 0.0000446900000000, -0.0000528200000000, 0.0000724700000000 ] - [ -0.0000805300000000, -0.0001737200000000, -0.0013124800000000 ] - [ 0.0001024600000000, 0.0002151000000000, -0.0015148200000000 ] - [ 0.0002621400000000, 0.0001747700000000, 0.0007703100000000 ] - [ 0.0000521300000000, 0.0000491000000000, 0.0006847000000000 ] - [ 0.0001022400000000, 0.0002787800000000, -0.0015084700000000 ] - [ -0.0001644500000000, -0.0000130400000000, 0.0005050600000000 ] - [ -0.0000077300000000, 0.0000153000000000, 0.0004534100000000 ] - [ 0.0002191200000000, -0.0000033600000000, 0.0003858100000000 ] - [ -0.0006725300000000, 0.0007463700000000, -0.0016635100000000 ] - [ 0.0003279800000000, 0.0000091500000000, -0.0006404600000000 ] - [ -0.0002722000000000, -0.0001469700000000, 0.0005860300000000 ] - [ -0.0005100000000000, -0.0004813300000000, 0.0008117600000000 ] - [ 0.0000986100000000, -0.0003955300000000, -0.0010854500000000 ] - [ -0.0055212800000000, -0.0025759600000000, -0.0003108100000000 ] - [ -0.0000938200000000, 0.0000678400000000, 0.0001170900000000 ] - [ -0.0003369200000000, -0.0001625600000000, 0.0002728800000000 ] - [ 0.0001782800000000, 0.0001313600000000, 0.0004690100000000 ] - [ -0.0001858000000000, 0.0002538200000000, 0.0007704100000000 ] - [ -0.0001114100000000, -0.0004696000000000, 0.0005278700000000 ] - [ 0.0001106500000000, 0.0004716100000000, 0.0005355600000000 ] - [ 0.0001349000000000, 0.0001940900000000, 0.0005493100000000 ] - [ 0.0001537900000000, -0.0002535600000000, 0.0005606700000000 ] - [ -0.0001366000000000, 0.0001681000000000, 0.0004978700000000 ] - [ 0.0000879100000000, 0.0001170100000000, 0.0000851000000000 ] - [ 0.0001269700000000, -0.0001074900000000, 0.0005577500000000 ] - [ 0.0000342700000000, 0.0002217300000000, 0.0001667400000000 ] - [ -0.0001550600000000, -0.0001985300000000, 0.0003686400000000 ] - [ -0.0001930900000000, 0.0000662700000000, 0.0005100400000000 ] - [ -0.0003760800000000, -0.0000145300000000, 0.0014884400000000 ] - [ -0.0001283100000000, 0.0001075200000000, 0.0005565700000000 ] - [ -0.0004767400000000, 0.0000840600000000, 0.0005542800000000 ] - [ -0.0002136600000000, 0.0001761800000000, 0.0002173500000000 ] - [ -0.0001476000000000, -0.0002283500000000, 0.0005757700000000 ] - [ 0.0002331500000000, 0.0002710800000000, 0.0001655300000000 ] - [ 0.0000578200000000, -0.0000471400000000, 0.0000902000000000 ] - [ 0.0005018600000000, -0.0000797300000000, 0.0005928800000000 ] - [ 0.0001381100000000, -0.0001677200000000, 0.0004995800000000 ] - [ -0.0002362700000000, -0.0002609100000000, 0.0001742300000000 ] - [ 0.0002132900000000, -0.0001771700000000, 0.0002170300000000 ] - [ 0.0002816200000000, 0.0003379300000000, 0.0001486400000000 ] - [ -0.0001781500000000, 0.0000176000000000, 0.0003857200000000 ] - [ 0.0003132600000000, 0.0000273300000000, 0.0001354200000000 ] - [ -0.0000876200000000, -0.0001170300000000, 0.0000826600000000 ] - [ -0.0000590600000000, 0.0000065200000000, 0.0001637000000000 ] - [ -0.0000004500000000, -0.0000002400000000, 0.0000016100000000 ] - [ -0.0000004700000000, 0.0000002000000000, 0.0003847100000000 ] - [ 0.0008783700000000, -0.0005938300000000, 0.0018008600000000 ] - [ 0.0001195700000000, 0.0001639900000000, 0.0004724000000000 ] - [ 0.0001543400000000, 0.0001985500000000, 0.0003693900000000 ] - [ -0.0001500200000000, -0.0001524600000000, 0.0005297600000000 ] - [ -0.0000040600000000, 0.0000244600000000, 0.0003204700000000 ] - [ 0.0002112600000000, 0.0000186800000000, 0.0003841100000000 ] - [ 0.0001865400000000, -0.0002531600000000, 0.0007740200000000 ] - [ 0.0001921900000000, -0.0000646300000000, 0.0005124500000000 ] - [ -0.0002808600000000, -0.0002366900000000, 0.0001431200000000 ] - [ -0.0001799500000000, -0.0001207300000000, 0.0004601600000000 ] - [ -0.0000341800000000, -0.0002215500000000, 0.0001684700000000 ] - [ -0.0001572600000000, 0.0002516000000000, 0.0005594200000000 ] - [ -0.0000548400000000, 0.0000098300000000, -0.0001090200000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003904900000000, 0.0007242700000000, -0.0057953700000000 ] - [ 0.0000094800000000, 0.0000177600000000, 0.0011532400000000 ] - [ 0.0008639100000000, 0.0006033900000000, 0.0006952600000000 ] - [ 0.0001326700000000, -0.0016824400000000, -0.0066257000000000 ] - [ 0.0000056400000000, -0.0000069500000000, 0.0009764600000000 ] - [ 0.0001715100000000, 0.0005925000000000, 0.0005096300000000 ] - [ 0.0000083900000000, 0.0000142000000000, 0.0009752600000000 ] - [ -0.0000015800000000, 0.0000041600000000, 0.0011236300000000 ] - [ -0.0001689300000000, -0.0004869500000000, -0.0003268100000000 ] - [ -0.0003422200000000, 0.0002050200000000, -0.0007230100000000 ] - [ 0.0002988100000000, -0.0001704900000000, 0.0000354300000000 ] - [ -0.0000056300000000, -0.0000050100000000, 0.0009151300000000 ] - [ -0.0000055700000000, -0.0000050900000000, 0.0001039900000000 ] - [ -0.0000013100000000, 0.0000030800000000, 0.0001135900000000 ] - [ 0.0000039000000000, -0.0000041200000000, 0.0009308700000000 ] - [ -0.0005723600000000, -0.0003950100000000, 0.0005956100000000 ] - [ -0.0002474700000000, 0.0003217100000000, 0.0020079700000000 ] - [ -0.0004199900000000, -0.0001021400000000, -0.0050290300000000 ] - [ -0.0003103200000000, 0.0003866500000000, 0.0005945000000000 ] - [ 0.0002861800000000, -0.0005516800000000, 0.0010834900000000 ] - [ 0.0000556200000000, 0.0001591600000000, -0.0236719300000000 ] - [ 0.0001892200000000, -0.0001108300000000, -0.0079312800000000 ] - [ -0.0000792100000000, 0.0003891700000000, -0.0064539000000000 ] - [ 0.0001079200000000, -0.0002545700000000, 0.0020282200000000 ] - [ -0.0003811700000000, 0.0002364600000000, 0.0014540700000000 ] - [ -0.0003008900000000, -0.0001060100000000, 0.0011013400000000 ] - [ -0.0003783300000000, 0.0003343400000000, 0.0017353700000000 ] - [ 0.0005351000000000, -0.0003674800000000, 0.0013733300000000 ] - [ 0.0003002400000000, 0.0001074800000000, 0.0010913000000000 ] - [ 0.0000383600000000, -0.0002850100000000, 0.0017893100000000 ] - [ -0.0000387000000000, 0.0002844800000000, 0.0017911300000000 ] - [ 0.0001657900000000, -0.0002500400000000, 0.0013920300000000 ] - [ -0.0001661200000000, 0.0001341300000000, -0.0004776600000000 ] - [ -0.0001344700000000, -0.0006255600000000, -0.0011674800000000 ] - [ -0.0148040400000000, -0.0040500600000000, -0.0082940300000000 ] - [ 0.0139795200000000, 0.0032865800000000, -0.0073093100000000 ] - [ -0.0004853300000000, 0.0011053600000000, 0.0016161900000000 ] - [ 0.0000608900000000, 0.0001181200000000, 0.0000850500000000 ] - [ -0.0004265300000000, -0.0007524000000000, 0.0018104000000000 ] - [ -0.0045075000000000, -0.0023204200000000, -0.0000545000000000 ] - [ 0.0002130900000000, 0.0001845700000000, 0.0005692900000000 ] - [ 0.0003514600000000, -0.0003548600000000, 0.0011153500000000 ] - [ 0.0017208600000000, -0.0006494800000000, 0.0020209600000000 ] - [ -0.0005059900000000, 0.0002214600000000, 0.0477661300000000 ] - [ 0.0035975600000000, -0.0052519800000000, 0.0007266000000000 ] - [ 0.0001134600000000, -0.0001866100000000, -0.0004512600000000 ] - [ -0.0016187200000000, 0.0009722400000000, 0.0022805900000000 ] - [ -0.0003310100000000, 0.0004551600000000, -0.0005145100000000 ] - [ -0.0004537600000000, 0.0001869800000000, 0.0028049700000000 ] - [ -0.0000089700000000, 0.0000067500000000, 0.0000725900000000 ] - [ 0.0000811400000000, 0.0001555900000000, -0.0003828600000000 ] - [ -0.0000711300000000, 0.0000661300000000, -0.0003349200000000 ] - [ 0.0002858300000000, -0.0003185700000000, -0.0000174700000000 ] - [ 0.0006128600000000, 0.0003892600000000, 0.0015563400000000 ] - [ -0.0001030200000000, -0.0001673700000000, -0.0003875400000000 ] - [ 0.0002576200000000, 0.0000871600000000, 0.0028048500000000 ] - [ 0.0000946600000000, 0.0004715700000000, -0.0005524700000000 ] - [ -0.0002522000000000, 0.0002158500000000, -0.0002330900000000 ] - [ 0.0001798200000000, -0.0000852500000000, -0.0004882700000000 ] - [ -0.0037049000000000, 0.0046052000000000, 0.0007341900000000 ] - [ 0.0001993000000000, -0.0001418000000000, -0.0005471300000000 ] - [ 0.0000475100000000, 0.0001088100000000, 0.0009287000000000 ] - [ -0.0000871800000000, -0.0001845400000000, 0.0018989300000000 ] - [ -0.0001461700000000, 0.0001790100000000, -0.0004991900000000 ] - [ 0.0000489500000000, 0.0003638100000000, -0.0003396100000000 ] - [ 0.0002216000000000, 0.0001404200000000, 0.0016590100000000 ] - [ 0.0000634900000000, -0.0003994600000000, -0.0001578700000000 ] - [ 0.0000074800000000, -0.0000153000000000, -0.0000700600000000 ] - [ 0.0001918800000000, -0.0003275900000000, -0.0002347200000000 ] - [ 0.0010110900000000, -0.0008609800000000, 0.0019204600000000 ] - [ 0.0000822900000000, -0.0001049200000000, 0.0009874700000000 ] - [ -0.0000938500000000, -0.0004806300000000, -0.0005594900000000 ] - [ 0.0001517300000000, 0.0005939300000000, -0.0010771200000000 ] - [ -0.0002034800000000, -0.0000163300000000, 0.0007382100000000 ] - [ 0.0048187700000000, 0.0028998500000000, 0.0003474000000000 ] - [ -0.0001495900000000, 0.0001273200000000, -0.0005922000000000 ] - [ -0.0000764700000000, 0.0002632100000000, -0.0006175300000000 ] - [ 0.0001742100000000, -0.0002478500000000, -0.0007409400000000 ] - [ -0.0001677300000000, -0.0001365600000000, -0.0004964200000000 ] - [ -0.0002529700000000, -0.0001552900000000, -0.0005567300000000 ] - [ 0.0002542700000000, 0.0001570700000000, -0.0005614400000000 ] - [ 0.0000587900000000, 0.0000486500000000, -0.0000752600000000 ] - [ 0.0004709800000000, -0.0001121500000000, -0.0005328900000000 ] - [ 0.0002553300000000, 0.0001848300000000, -0.0007725400000000 ] - [ 0.0001076200000000, 0.0001276300000000, -0.0005596500000000 ] - [ 0.0001171800000000, -0.0000882900000000, -0.0000838000000000 ] - [ 0.0000652500000000, 0.0001938300000000, -0.0005106100000000 ] - [ -0.0001767800000000, -0.0002128100000000, -0.0002169300000000 ] - [ -0.0002225300000000, 0.0000343500000000, -0.0001672400000000 ] - [ 0.0002617800000000, -0.0003411800000000, -0.0012254500000000 ] - [ -0.0001169000000000, 0.0000876500000000, -0.0000825000000000 ] - [ -0.0001491100000000, 0.0002819700000000, -0.0005809500000000 ] - [ -0.0001982100000000, 0.0001556500000000, -0.0003687000000000 ] - [ -0.0000481600000000, -0.0000152800000000, -0.0001010800000000 ] - [ 0.0000974300000000, 0.0001402900000000, -0.0003169900000000 ] - [ -0.0000575000000000, 0.0000465600000000, -0.0004743800000000 ] - [ 0.0001248800000000, -0.0002840000000000, -0.0006211400000000 ] - [ -0.0002557600000000, -0.0001859300000000, -0.0007743600000000 ] - [ -0.0000933100000000, -0.0001504800000000, -0.0003259800000000 ] - [ 0.0001979700000000, -0.0001562000000000, -0.0003690200000000 ] - [ 0.0000806500000000, 0.0002860700000000, -0.0001161900000000 ] - [ -0.0002345400000000, 0.0003153900000000, -0.0002348400000000 ] - [ 0.0000994800000000, -0.0001294600000000, -0.0004798000000000 ] - [ -0.0001074300000000, -0.0001267600000000, -0.0005566800000000 ] - [ 0.0003044900000000, -0.0002022900000000, -0.0006361800000000 ] - [ 0.0000001100000000, 0.0000001400000000, -0.0003842100000000 ] - [ -0.0000000200000000, 0.0000000400000000, -0.0000021100000000 ] - [ -0.0007720700000000, 0.0009590700000000, -0.0015506800000000 ] - [ -0.0000213400000000, 0.0002510800000000, -0.0001283300000000 ] - [ 0.0001756500000000, 0.0002130100000000, -0.0002175800000000 ] - [ 0.0000504100000000, -0.0002631100000000, -0.0001850500000000 ] - [ 0.0000034000000000, -0.0000245300000000, 0.0000625200000000 ] - [ 0.0002002000000000, -0.0003508900000000, -0.0002329400000000 ] - [ 0.0001669000000000, 0.0001342200000000, -0.0004993400000000 ] - [ 0.0002220900000000, -0.0000350700000000, -0.0001684400000000 ] - [ -0.0000845300000000, -0.0003890400000000, -0.0001113700000000 ] - [ -0.0001735600000000, 0.0002393200000000, -0.0007326700000000 ] - [ -0.0000660600000000, -0.0001930500000000, -0.0005119200000000 ] - [ -0.0004706400000000, 0.0001122500000000, -0.0005312600000000 ] - [ -0.0001918600000000, 0.0001867700000000, -0.0003644700000000 ]- atom: 52 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000927300000000, 0.0000410800000000, -0.0000746100000000 ] - [ 0.0040430500000000, 0.0043560300000000, 0.0000749900000000 ] - [ 0.0042303100000000, 0.0045538300000000, -0.0000765300000000 ] - [ -0.0011156700000000, 0.0006892900000000, 0.0000807400000000 ] - [ 0.0029685700000000, -0.0023778000000000, -0.0000463200000000 ] - [ -0.0000254800000000, -0.0000057000000000, 0.0000759900000000 ] - [ -0.0000311100000000, -0.0000265200000000, -0.0000748400000000 ] - [ 0.0000823500000000, -0.0000497300000000, 0.0000764500000000 ] - [ -0.0023881300000000, -0.0007198900000000, -0.0003996800000000 ] - [ 0.0000300300000000, -0.0000241500000000, -0.0004064700000000 ] - [ 0.0022820900000000, -0.0016451600000000, 0.0003799100000000 ] - [ -0.0024266700000000, -0.0006570700000000, 0.0003991100000000 ] - [ 0.0000135200000000, 0.0000071900000000, -0.0004066900000000 ] - [ -0.0006916500000000, 0.0005448800000000, -0.0004102900000000 ] - [ -0.0000194900000000, 0.0000222900000000, 0.0004071900000000 ] - [ 0.0000240500000000, 0.0000178100000000, 0.0004073200000000 ] - [ -0.0117926300000000, -0.0057872900000000, 0.0001847300000000 ] - [ 0.0000030600000000, 0.0001159100000000, 0.0006137000000000 ] - [ 0.0329820200000000, -0.0150624300000000, -0.0010594200000000 ] - [ 0.0303096100000000, -0.0136907400000000, 0.0003401500000000 ] - [ 0.0005829000000000, 0.0002663200000000, -0.0013093100000000 ] - [ 0.0001108100000000, -0.0006785500000000, 0.0006688500000000 ] - [ -0.0000429900000000, -0.0000973300000000, 0.0000264300000000 ] - [ -0.0110618200000000, -0.0056747000000000, 0.0005092000000000 ] - [ -0.0002806600000000, -0.0000750500000000, 0.0003472200000000 ] - [ -0.0006545700000000, 0.0000363500000000, 0.0006045300000000 ] - [ -0.0000750600000000, 0.0002963400000000, -0.0003452800000000 ] - [ 0.0000735600000000, -0.0002866400000000, -0.0003465700000000 ] - [ -0.0000679600000000, 0.0001839500000000, -0.0013007800000000 ] - [ 0.0001579100000000, -0.0000515800000000, 0.0003968400000000 ] - [ 0.0000131500000000, 0.0005339500000000, 0.0002969200000000 ] - [ 0.0003019400000000, 0.0000738100000000, 0.0003478700000000 ] - [ 0.0112154100000000, 0.0078624500000000, 0.0050390700000000 ] - [ 0.0007820200000000, -0.0002021600000000, 0.0003038200000000 ] - [ -0.0002724300000000, -0.0002567900000000, 0.0007858500000000 ] - [ -0.0001688000000000, -0.0003769300000000, 0.0000883500000000 ] - [ 0.0001959900000000, 0.0002494700000000, -0.0001158600000000 ] - [ 0.0101570000000000, 0.0075696800000000, 0.0045193400000000 ] - [ 0.0005540000000000, -0.0000382700000000, 0.0001864100000000 ] - [ 0.0000952800000000, 0.0001821400000000, -0.0001731600000000 ] - [ 0.0000845600000000, 0.0003071200000000, -0.0007613000000000 ] - [ -0.0000063500000000, -0.0000571300000000, 0.0001923000000000 ] - [ -0.0002932300000000, 0.0003082100000000, 0.0000212800000000 ] - [ -0.0000085300000000, -0.0002444000000000, 0.0001463200000000 ] - [ -0.0001832800000000, 0.0001149400000000, 0.0002974400000000 ] - [ -0.0023267100000000, -0.0071471800000000, 0.0122328000000000 ] - [ -0.0002508900000000, 0.0001382500000000, 0.0002821100000000 ] - [ -0.0023322200000000, -0.0071321100000000, 0.0119043200000000 ] - [ -0.0001918000000000, 0.0001596900000000, -0.0001005100000000 ] - [ 0.0100945900000000, 0.0074156200000000, -0.0041466200000000 ] - [ -0.0016221100000000, 0.0025567400000000, 0.0000198500000000 ] - [ -0.1151960500000000, 0.0544796800000000, -0.0001848900000000 ] - [ -0.0018494600000000, -0.0074697200000000, -0.0119917000000000 ] - [ -0.0000223500000000, -0.0001711600000000, -0.0000994000000000 ] - [ -0.0020472500000000, 0.0020772100000000, -0.0001700400000000 ] - [ 0.0002206000000000, -0.0001707000000000, -0.0000518600000000 ] - [ 0.0008279000000000, 0.0001351000000000, -0.0003287000000000 ] - [ -0.0031913700000000, -0.0090054300000000, -0.0000645900000000 ] - [ 0.0114703000000000, 0.0076614500000000, -0.0052595800000000 ] - [ -0.0001087700000000, 0.0000627200000000, 0.0002897800000000 ] - [ 0.0101064600000000, -0.0015870100000000, 0.0035962100000000 ] - [ -0.0002507500000000, -0.0002907300000000, -0.0001911100000000 ] - [ 0.0001527600000000, -0.0000175200000000, 0.0001911400000000 ] - [ -0.0020765100000000, -0.0068205500000000, -0.0119096600000000 ] - [ 0.0093241000000000, -0.0013921500000000, 0.0038172400000000 ] - [ 0.0003213200000000, 0.0001677400000000, 0.0000050800000000 ] - [ 0.0092883400000000, -0.0018187000000000, -0.0035161700000000 ] - [ 0.0021725500000000, 0.0000000700000000, 0.0001913800000000 ] - [ -0.0028494300000000, -0.0094545100000000, 0.0002176800000000 ] - [ 0.0000786500000000, -0.0003726400000000, -0.0005139200000000 ] - [ 0.0002315200000000, 0.0000148600000000, 0.0000466800000000 ] - [ 0.0004499500000000, -0.0004892200000000, 0.0003582000000000 ] - [ 0.0004158300000000, -0.0000831000000000, -0.0005777200000000 ] - [ -0.0003922900000000, -0.0001056900000000, -0.0003616400000000 ] - [ -0.0000767000000000, 0.0003260800000000, -0.0001663200000000 ] - [ 0.0097937000000000, -0.0013829100000000, -0.0040284600000000 ] - [ -0.0002082300000000, 0.0000461800000000, -0.0001692100000000 ] - [ 0.0001754800000000, -0.0000557700000000, -0.0001330200000000 ] - [ -0.0001895300000000, 0.0001272700000000, 0.0002391800000000 ] - [ 0.0000696600000000, -0.0004105400000000, 0.0010544500000000 ] - [ 0.0004394900000000, 0.0002168700000000, -0.0010788300000000 ] - [ 0.0000966500000000, 0.0001190900000000, 0.0002375200000000 ] - [ 0.0002969400000000, -0.0001853600000000, 0.0000247000000000 ] - [ -0.0002570100000000, 0.0001177200000000, 0.0000311200000000 ] - [ 0.0000673000000000, 0.0000144000000000, -0.0003129100000000 ] - [ 0.0003475500000000, -0.0001638300000000, 0.0002317900000000 ] - [ 0.0001566800000000, 0.0001765600000000, -0.0001458600000000 ] - [ -0.0003404700000000, -0.0001383500000000, 0.0001330400000000 ] - [ -0.0001877600000000, -0.0001676100000000, 0.0004315200000000 ] - [ -0.0000525900000000, -0.0001778800000000, 0.0001404500000000 ] - [ 0.0001037600000000, 0.0000315800000000, 0.0002445800000000 ] - [ -0.0003115100000000, 0.0001810500000000, -0.0000016700000000 ] - [ -0.0002443200000000, 0.0002223600000000, -0.0000917300000000 ] - [ -0.0000986800000000, -0.0001252800000000, 0.0002361800000000 ] - [ 0.0001683800000000, 0.0002060000000000, -0.0000760800000000 ] - [ 0.0000078400000000, -0.0000057600000000, -0.0001913700000000 ] - [ 0.0003152000000000, -0.0001836900000000, -0.0000250400000000 ] - [ -0.0003771500000000, -0.0002388100000000, -0.0003075800000000 ] - [ -0.0001624900000000, -0.0002059000000000, -0.0000758900000000 ] - [ 0.0001653800000000, -0.0001113500000000, -0.0000614500000000 ] - [ 0.0001798200000000, 0.0003168600000000, 0.0000089900000000 ] - [ -0.0002039800000000, 0.0001682400000000, 0.0000757300000000 ] - [ 0.0002068400000000, -0.0000537300000000, -0.0001746100000000 ] - [ -0.0001283700000000, -0.0002300000000000, -0.0001604500000000 ] - [ 0.0001177500000000, -0.0000968800000000, -0.0002319500000000 ] - [ 0.0002708300000000, 0.0002907800000000, -0.0001909300000000 ] - [ -0.0000653700000000, -0.0000346400000000, 0.0001913300000000 ] - [ 0.0000645700000000, 0.0001751300000000, 0.0001308700000000 ] - [ 0.0000457300000000, 0.0002079700000000, 0.0001732100000000 ] - [ -0.0000075300000000, 0.0002717800000000, 0.0000176400000000 ] - [ -0.0000541500000000, -0.0002071200000000, 0.0001702800000000 ] - [ -0.0000022800000000, -0.0000000700000000, 0.0001912100000000 ] - [ 0.0002078000000000, -0.0001617000000000, 0.0000757900000000 ] - [ 0.0001641000000000, 0.0000095000000000, 0.0000341400000000 ] - [ 0.0002285300000000, -0.0002675600000000, -0.0000870800000000 ] - [ -0.0001850200000000, -0.0003101100000000, 0.0000173700000000 ] - [ -0.0001776600000000, 0.0000619600000000, -0.0001396000000000 ] - [ 0.0000564000000000, -0.0002386200000000, -0.0001967400000000 ] - [ -0.0003298800000000, 0.0001795800000000, 0.0000022600000000 ] - [ -0.0001265600000000, 0.0000984400000000, -0.0002421200000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000597500000000, -0.0000623700000000, -0.0000750100000000 ] - [ -0.0015532400000000, -0.0058223500000000, 0.0000706800000000 ] - [ -0.0017009900000000, -0.0057898900000000, -0.0000706100000000 ] - [ 0.0004283700000000, -0.0010036000000000, 0.0000765800000000 ] - [ -0.0016365600000000, 0.0027780400000000, -0.0000632200000000 ] - [ 0.0000112400000000, 0.0000164200000000, 0.0000754200000000 ] - [ 0.0000212400000000, 0.0000266100000000, -0.0000750400000000 ] - [ -0.0000468500000000, 0.0000643000000000, 0.0000756600000000 ] - [ 0.0009437900000000, 0.0010918800000000, -0.0004087000000000 ] - [ -0.0000144800000000, 0.0000282500000000, -0.0004066100000000 ] - [ -0.0010871200000000, 0.0020155500000000, 0.0003941000000000 ] - [ 0.0008751300000000, 0.0010959700000000, 0.0004086700000000 ] - [ -0.0000052700000000, -0.0000113800000000, -0.0004069800000000 ] - [ 0.0002330400000000, -0.0007205200000000, -0.0004077000000000 ] - [ 0.0000091100000000, -0.0000239700000000, 0.0004070200000000 ] - [ -0.0000171700000000, -0.0000189900000000, 0.0004072200000000 ] - [ 0.0002180800000000, -0.0005673800000000, 0.0002871100000000 ] - [ -0.0004214900000000, -0.0002214600000000, -0.0011809100000000 ] - [ -0.0152545300000000, 0.0189982300000000, 0.0003567300000000 ] - [ -0.0162297600000000, 0.0188790100000000, -0.0010620800000000 ] - [ 0.0001614100000000, -0.0000725500000000, 0.0004891200000000 ] - [ 0.0000432000000000, 0.0001174000000000, 0.0004327900000000 ] - [ -0.0001037100000000, 0.0007009000000000, 0.0002583600000000 ] - [ 0.0008262500000000, -0.0003647900000000, 0.0004056900000000 ] - [ -0.0002983500000000, -0.0000723500000000, 0.0003471800000000 ] - [ -0.0001137200000000, -0.0001310200000000, -0.0011151600000000 ] - [ -0.0000722400000000, 0.0002856000000000, -0.0003452000000000 ] - [ 0.0000748500000000, -0.0002986600000000, -0.0003479100000000 ] - [ 0.0004699800000000, 0.0000148200000000, 0.0004213500000000 ] - [ 0.0000206100000000, -0.0005867300000000, 0.0005909400000000 ] - [ -0.0001267200000000, -0.0000018800000000, 0.0001020800000000 ] - [ 0.0002853800000000, 0.0000752600000000, 0.0003463600000000 ] - [ -0.0000463000000000, -0.0047269600000000, -0.0004275900000000 ] - [ 0.0000959200000000, 0.0007987500000000, 0.0006404200000000 ] - [ -0.0001349500000000, 0.0003827200000000, -0.0004199100000000 ] - [ -0.0001940200000000, -0.0002510400000000, -0.0001028800000000 ] - [ 0.0001712700000000, 0.0003753100000000, 0.0000757000000000 ] - [ -0.0001311100000000, -0.0047358300000000, -0.0001191800000000 ] - [ 0.0001585100000000, -0.0002991000000000, 0.0001984000000000 ] - [ 0.0000546400000000, 0.0001771200000000, -0.0001441200000000 ] - [ 0.0000674200000000, -0.0001296600000000, 0.0001423600000000 ] - [ 0.0001933600000000, -0.0001213900000000, 0.0003072500000000 ] - [ 0.0002534200000000, 0.0001331700000000, -0.0004553700000000 ] - [ -0.0002770300000000, -0.0001688100000000, 0.0000100700000000 ] - [ -0.0002385700000000, -0.0000426200000000, 0.0000871100000000 ] - [ -0.0033881500000000, 0.0064973300000000, -0.0125777200000000 ] - [ -0.0000503500000000, 0.0000741200000000, 0.0001674800000000 ] - [ -0.0040669200000000, 0.0068995400000000, -0.0126160300000000 ] - [ -0.0002027900000000, 0.0002315800000000, -0.0000793600000000 ] - [ -0.0003755300000000, -0.0049870000000000, 0.0006020800000000 ] - [ 0.0071659600000000, 0.0084702300000000, 0.0001211900000000 ] - [ 0.0544528400000000, -0.0772094500000000, -0.0001786800000000 ] - [ -0.0033885800000000, 0.0065128200000000, 0.0124199600000000 ] - [ -0.0000633900000000, -0.0001763500000000, -0.0001288100000000 ] - [ 0.0069665300000000, 0.0082430700000000, -0.0002784700000000 ] - [ 0.0002089600000000, -0.0000988000000000, -0.0000722900000000 ] - [ 0.0000455600000000, 0.0012001900000000, -0.0006906900000000 ] - [ 0.0005241800000000, 0.0061817500000000, 0.0001399100000000 ] - [ 0.0004221000000000, -0.0048167100000000, 0.0000728500000000 ] - [ -0.0001282600000000, -0.0003751000000000, -0.0006160700000000 ] - [ -0.0053481000000000, 0.0009342800000000, -0.0032110000000000 ] - [ 0.0002002000000000, 0.0002709600000000, -0.0001913200000000 ] - [ -0.0000171900000000, -0.0000752800000000, 0.0001915900000000 ] - [ -0.0033229000000000, 0.0068803500000000, 0.0130198200000000 ] - [ -0.0051026400000000, 0.0013236000000000, -0.0026880700000000 ] - [ 0.0000548200000000, 0.0002429500000000, 0.0001418000000000 ] - [ -0.0051759800000000, 0.0008989500000000, 0.0030070200000000 ] - [ 0.0000000700000000, 0.0021727500000000, 0.0001913400000000 ] - [ 0.0009446900000000, 0.0058482000000000, 0.0000117800000000 ] - [ 0.0002184100000000, 0.0002648500000000, 0.0006902900000000 ] - [ 0.0001770900000000, -0.0001422800000000, 0.0002575500000000 ] - [ -0.0003190300000000, 0.0005699900000000, 0.0007177900000000 ] - [ -0.0002564800000000, 0.0009136100000000, -0.0009141600000000 ] - [ 0.0001525300000000, -0.0002814700000000, 0.0001122700000000 ] - [ -0.0004692800000000, 0.0000650300000000, -0.0001715800000000 ] - [ -0.0056247300000000, 0.0011404300000000, 0.0027651600000000 ] - [ -0.0002061700000000, 0.0000551900000000, -0.0001742200000000 ] - [ 0.0001773100000000, -0.0000617500000000, -0.0001373900000000 ] - [ -0.0001661700000000, 0.0000009900000000, 0.0000537300000000 ] - [ -0.0003819100000000, -0.0003836700000000, -0.0007987000000000 ] - [ -0.0000174100000000, 0.0002415900000000, 0.0007729900000000 ] - [ 0.0000987200000000, 0.0001265700000000, 0.0002380700000000 ] - [ 0.0003054500000000, -0.0001845800000000, 0.0000343900000000 ] - [ 0.0002653900000000, 0.0003374900000000, -0.0004896100000000 ] - [ 0.0001329600000000, 0.0002382400000000, -0.0001864100000000 ] - [ 0.0000135400000000, -0.0000339300000000, 0.0003591600000000 ] - [ -0.0000038900000000, 0.0002230600000000, -0.0002208700000000 ] - [ -0.0000439800000000, -0.0002688300000000, 0.0000291400000000 ] - [ -0.0002079000000000, 0.0002996700000000, -0.0000108800000000 ] - [ -0.0000634300000000, -0.0001740000000000, 0.0001313700000000 ] - [ -0.0002307800000000, 0.0001623100000000, 0.0001153700000000 ] - [ -0.0003128800000000, 0.0001854600000000, -0.0000214700000000 ] - [ -0.0001958400000000, 0.0000775100000000, -0.0000833900000000 ] - [ -0.0000968800000000, -0.0001176900000000, 0.0002364900000000 ] - [ 0.0001652900000000, 0.0002058300000000, -0.0000758100000000 ] - [ -0.0000060100000000, 0.0000059300000000, -0.0001912900000000 ] - [ 0.0003139900000000, -0.0001795900000000, -0.0000045100000000 ] - [ 0.0001474700000000, -0.0000178200000000, 0.0002152300000000 ] - [ -0.0001658400000000, -0.0002058900000000, -0.0000760100000000 ] - [ 0.0002153600000000, -0.0002555900000000, -0.0000687000000000 ] - [ 0.0001839900000000, 0.0003097500000000, 0.0000127700000000 ] - [ -0.0002071600000000, 0.0001620700000000, 0.0000762500000000 ] - [ 0.0002093100000000, -0.0000449300000000, -0.0001700200000000 ] - [ -0.0000627000000000, -0.0000058200000000, -0.0002873200000000 ] - [ 0.0001253200000000, -0.0000971300000000, -0.0002418500000000 ] - [ -0.0002001100000000, -0.0002508200000000, -0.0001911200000000 ] - [ -0.0000348300000000, 0.0001070600000000, 0.0001915400000000 ] - [ 0.0000545400000000, 0.0001793200000000, 0.0001415500000000 ] - [ 0.0000524900000000, 0.0002080000000000, 0.0001703100000000 ] - [ 0.0002870500000000, 0.0001419900000000, 0.0001228600000000 ] - [ -0.0000475800000000, -0.0002075000000000, 0.0001739800000000 ] - [ -0.0000000300000000, -0.0000023000000000, 0.0001913000000000 ] - [ 0.0002047100000000, -0.0001681300000000, 0.0000755700000000 ] - [ 0.0001873700000000, -0.0001174400000000, 0.0002207100000000 ] - [ 0.0002074400000000, 0.0001994700000000, 0.0003556800000000 ] - [ -0.0001813100000000, -0.0003172300000000, 0.0000134800000000 ] - [ -0.0001761200000000, 0.0000564600000000, -0.0001356500000000 ] - [ -0.0001038600000000, -0.0001926300000000, -0.0001225300000000 ] - [ -0.0003213800000000, 0.0001806300000000, -0.0000074200000000 ] - [ -0.0001189400000000, 0.0000985400000000, -0.0002326000000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0007346600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013192300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008735400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002764200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031294100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006222200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007738900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006841800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003866600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007510800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019326400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005389000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007391000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001262900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000809700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000701900000000 ] - [ -0.0003108600000000, -0.0001017300000000, 0.0043578200000000 ] - [ -0.0001414200000000, -0.0002266100000000, -0.0014507600000000 ] - [ -0.0007014600000000, 0.0008448400000000, 0.0148133600000000 ] - [ 0.0007014600000000, -0.0008448400000000, 0.0148133600000000 ] - [ 0.0001414200000000, 0.0002266100000000, -0.0014507600000000 ] - [ 0.0003589700000000, -0.0001100100000000, -0.0005539300000000 ] - [ -0.0003589700000000, 0.0001100100000000, -0.0005539300000000 ] - [ 0.0003108600000000, 0.0001017300000000, 0.0043578200000000 ] - [ -0.0002969000000000, -0.0000974700000000, -0.0006032300000000 ] - [ -0.0000559100000000, -0.0002256100000000, -0.0012435000000000 ] - [ -0.0000521100000000, 0.0002859000000000, -0.0012881900000000 ] - [ 0.0000521100000000, -0.0002859000000000, -0.0012881900000000 ] - [ 0.0000559100000000, 0.0002256100000000, -0.0012435000000000 ] - [ 0.0002462800000000, -0.0001481400000000, -0.0004270500000000 ] - [ -0.0002462800000000, 0.0001481400000000, -0.0004270500000000 ] - [ 0.0002969000000000, 0.0000974700000000, -0.0006032300000000 ] - [ 0.0049392100000000, 0.0013809800000000, -0.0006896800000000 ] - [ 0.0004557400000000, -0.0002245600000000, -0.0009639200000000 ] - [ -0.0001012000000000, -0.0000520800000000, 0.0005655400000000 ] - [ -0.0001209400000000, -0.0004259100000000, 0.0003576900000000 ] - [ 0.0001209400000000, 0.0004259100000000, 0.0003576900000000 ] - [ 0.0044394800000000, 0.0012819300000000, -0.0004149000000000 ] - [ 0.0003364100000000, -0.0001093700000000, 0.0001429400000000 ] - [ -0.0000714800000000, 0.0001623400000000, 0.0002759700000000 ] - [ -0.0000099500000000, 0.0001025400000000, 0.0001530900000000 ] - [ 0.0001467200000000, -0.0001003100000000, 0.0004693500000000 ] - [ -0.0000318300000000, 0.0001305900000000, 0.0002016900000000 ] - [ -0.0000602700000000, -0.0002519300000000, 0.0002189200000000 ] - [ -0.0001807700000000, 0.0000703200000000, 0.0004232100000000 ] - [ 0.0067742800000000, -0.0098851400000000, 0.0062994200000000 ] - [ -0.0001467200000000, 0.0001003100000000, 0.0004693500000000 ] - [ 0.0069635600000000, -0.0098125500000000, 0.0062068000000000 ] - [ -0.0002666100000000, 0.0001125600000000, 0.0000529000000000 ] - [ -0.0044394800000000, -0.0012819300000000, -0.0004149000000000 ] - [ 0.0002961500000000, 0.0003539500000000, -0.0017827100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0463012000000000 ] - [ -0.0069635600000000, 0.0098125500000000, 0.0062068000000000 ] - [ 0.0000714800000000, -0.0001623400000000, 0.0002759700000000 ] - [ -0.0002961500000000, -0.0003539500000000, -0.0017827100000000 ] - [ 0.0002666100000000, -0.0001125600000000, 0.0000529000000000 ] - [ -0.0000992200000000, 0.0004897700000000, -0.0008941900000000 ] - [ -0.0002598900000000, 0.0000628600000000, -0.0010452900000000 ] - [ -0.0049392100000000, -0.0013809800000000, -0.0006896800000000 ] - [ 0.0000099500000000, -0.0001025400000000, 0.0001530900000000 ] - [ -0.0009862600000000, -0.0001684900000000, -0.0014139700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000617800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002944300000000 ] - [ -0.0067742800000000, 0.0098851400000000, 0.0062994200000000 ] - [ -0.0007858400000000, 0.0001431300000000, -0.0009338600000000 ] - [ 0.0000602700000000, 0.0002519300000000, 0.0002189200000000 ] - [ 0.0007858400000000, -0.0001431300000000, -0.0009338600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000772500000000 ] - [ 0.0002598900000000, -0.0000628600000000, -0.0010452900000000 ] - [ 0.0001012000000000, 0.0000520800000000, 0.0005655400000000 ] - [ 0.0001807700000000, -0.0000703200000000, 0.0004232100000000 ] - [ 0.0000992200000000, -0.0004897700000000, -0.0008941900000000 ] - [ -0.0004557400000000, 0.0002245600000000, -0.0009639200000000 ] - [ 0.0000318300000000, -0.0001305900000000, 0.0002016900000000 ] - [ -0.0003364100000000, 0.0001093700000000, 0.0001429400000000 ] - [ 0.0009862600000000, 0.0001684900000000, -0.0014139700000000 ] - [ -0.0002169200000000, 0.0000404100000000, 0.0000487100000000 ] - [ 0.0001719600000000, 0.0000737500000000, 0.0002845000000000 ] - [ -0.0001678600000000, 0.0001846100000000, 0.0005504700000000 ] - [ 0.0001215300000000, -0.0004537800000000, 0.0004050200000000 ] - [ -0.0001215300000000, 0.0004537800000000, 0.0004050200000000 ] - [ 0.0001039300000000, 0.0001255200000000, 0.0004440000000000 ] - [ 0.0002194400000000, -0.0002119300000000, 0.0003593500000000 ] - [ -0.0001867600000000, -0.0000899100000000, 0.0001730100000000 ] - [ 0.0000842500000000, 0.0001367300000000, -0.0000485800000000 ] - [ 0.0001217300000000, -0.0000569700000000, 0.0002753900000000 ] - [ 0.0000401900000000, 0.0002033400000000, 0.0000187400000000 ] - [ -0.0000413700000000, -0.0002814800000000, 0.0003584400000000 ] - [ -0.0001392700000000, 0.0000017400000000, 0.0002784100000000 ] - [ -0.0001861400000000, -0.0001854600000000, 0.0005493000000000 ] - [ -0.0001217300000000, 0.0000569700000000, 0.0002753900000000 ] - [ -0.0004160700000000, 0.0001339500000000, 0.0003426400000000 ] - [ -0.0002975600000000, 0.0000364900000000, 0.0001858100000000 ] - [ -0.0001039300000000, -0.0001255200000000, 0.0004440000000000 ] - [ 0.0001722000000000, 0.0002108300000000, 0.0001171200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000658300000000 ] - [ 0.0004160700000000, -0.0001339500000000, 0.0003426400000000 ] - [ 0.0001867600000000, 0.0000899100000000, 0.0001730100000000 ] - [ -0.0001722000000000, -0.0002108300000000, 0.0001171200000000 ] - [ 0.0002975600000000, -0.0000364900000000, 0.0001858100000000 ] - [ 0.0002293800000000, 0.0002084700000000, 0.0003742300000000 ] - [ -0.0002008500000000, 0.0001581400000000, 0.0002686300000000 ] - [ 0.0002169200000000, -0.0000404100000000, 0.0000487100000000 ] - [ -0.0000842500000000, -0.0001367300000000, -0.0000485800000000 ] - [ 0.0001189900000000, -0.0000920700000000, -0.0000274500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000617300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003057200000000 ] - [ 0.0001861400000000, 0.0001854600000000, 0.0005493000000000 ] - [ 0.0000599200000000, 0.0001967800000000, 0.0003933400000000 ] - [ 0.0000413700000000, 0.0002814800000000, 0.0003584400000000 ] - [ -0.0000599200000000, -0.0001967800000000, 0.0003933400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003192800000000 ] - [ 0.0002008500000000, -0.0001581400000000, 0.0002686300000000 ] - [ 0.0001678600000000, -0.0001846100000000, 0.0005504700000000 ] - [ 0.0001392700000000, -0.0000017400000000, 0.0002784100000000 ] - [ -0.0002293800000000, -0.0002084700000000, 0.0003742300000000 ] - [ -0.0001719600000000, -0.0000737500000000, 0.0002845000000000 ] - [ -0.0000401900000000, -0.0002033400000000, 0.0000187400000000 ] - [ -0.0002194400000000, 0.0002119300000000, 0.0003593500000000 ] - [ -0.0001189900000000, 0.0000920700000000, -0.0000274500000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0005833600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011573300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010343900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001314100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029626500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007722500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006228500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008338300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004319300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000638600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027598600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002802900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000758100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006845900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007329200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007440300000000 ] - [ -0.0002704300000000, -0.0000458500000000, -0.0036627400000000 ] - [ -0.0004432400000000, 0.0000800400000000, 0.0007575800000000 ] - [ 0.0002543900000000, -0.0000967900000000, -0.0154918400000000 ] - [ -0.0002543900000000, 0.0000967900000000, -0.0154918400000000 ] - [ 0.0004432400000000, -0.0000800400000000, 0.0007575800000000 ] - [ -0.0002136900000000, -0.0004748700000000, 0.0012448500000000 ] - [ 0.0002136900000000, 0.0004748700000000, 0.0012448500000000 ] - [ 0.0002704300000000, 0.0000458500000000, -0.0036627400000000 ] - [ -0.0002867600000000, -0.0000505200000000, 0.0012957800000000 ] - [ -0.0005259700000000, 0.0000780900000000, 0.0005497900000000 ] - [ -0.0000951900000000, 0.0002983400000000, 0.0005944100000000 ] - [ 0.0000951900000000, -0.0002983400000000, 0.0005944100000000 ] - [ 0.0005259700000000, -0.0000780900000000, 0.0005497900000000 ] - [ -0.0000972600000000, -0.0004343000000000, 0.0011201200000000 ] - [ 0.0000972600000000, 0.0004343000000000, 0.0011201200000000 ] - [ 0.0002867600000000, 0.0000505200000000, 0.0012957800000000 ] - [ -0.0053135800000000, -0.0012732600000000, 0.0003331100000000 ] - [ -0.0001038000000000, 0.0001087900000000, 0.0006965400000000 ] - [ -0.0002526500000000, 0.0001713000000000, -0.0002932200000000 ] - [ -0.0002443000000000, -0.0002003800000000, -0.0003853200000000 ] - [ 0.0002443000000000, 0.0002003800000000, -0.0003853200000000 ] - [ -0.0042769600000000, -0.0010420600000000, 0.0008983300000000 ] - [ 0.0002897000000000, -0.0002562100000000, -0.0001148800000000 ] - [ 0.0001893200000000, 0.0001912100000000, -0.0005489600000000 ] - [ 0.0002062700000000, 0.0001419300000000, -0.0006272800000000 ] - [ 0.0000971400000000, -0.0000950900000000, 0.0000039500000000 ] - [ 0.0001327300000000, 0.0002850100000000, -0.0005459600000000 ] - [ -0.0002721200000000, -0.0001589500000000, -0.0000666600000000 ] - [ -0.0002345600000000, 0.0000295000000000, -0.0000797100000000 ] - [ -0.0067653800000000, 0.0093341900000000, -0.0059221000000000 ] - [ -0.0000971400000000, 0.0000950900000000, 0.0000039500000000 ] - [ -0.0077263000000000, 0.0103841200000000, -0.0063490300000000 ] - [ -0.0001441700000000, 0.0002189400000000, -0.0002042200000000 ] - [ 0.0042769600000000, 0.0010420600000000, 0.0008983300000000 ] - [ 0.0000518500000000, 0.0000834200000000, 0.0016316700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0459367600000000 ] - [ 0.0077263000000000, -0.0103841200000000, -0.0063490300000000 ] - [ -0.0001893200000000, -0.0001912100000000, -0.0005489600000000 ] - [ -0.0000518500000000, -0.0000834200000000, 0.0016316700000000 ] - [ 0.0001441700000000, -0.0002189400000000, -0.0002042200000000 ] - [ 0.0004624500000000, 0.0001390100000000, 0.0009150200000000 ] - [ -0.0001612200000000, 0.0002509500000000, 0.0011960500000000 ] - [ 0.0053135800000000, 0.0012732600000000, 0.0003331100000000 ] - [ -0.0002062700000000, -0.0001419300000000, -0.0006272800000000 ] - [ 0.0012130000000000, -0.0000235900000000, 0.0009268400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003210400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000887100000000 ] - [ 0.0067653800000000, -0.0093341900000000, -0.0059221000000000 ] - [ 0.0009013300000000, 0.0002682800000000, 0.0012897400000000 ] - [ 0.0002721200000000, 0.0001589500000000, -0.0000666600000000 ] - [ -0.0009013300000000, -0.0002682800000000, 0.0012897400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004597500000000 ] - [ 0.0001612200000000, -0.0002509500000000, 0.0011960500000000 ] - [ 0.0002526500000000, -0.0001713000000000, -0.0002932200000000 ] - [ 0.0002345600000000, -0.0000295000000000, -0.0000797100000000 ] - [ -0.0004624500000000, -0.0001390100000000, 0.0009150200000000 ] - [ 0.0001038000000000, -0.0001087900000000, 0.0006965400000000 ] - [ -0.0001327300000000, -0.0002850100000000, -0.0005459600000000 ] - [ -0.0002897000000000, 0.0002562100000000, -0.0001148800000000 ] - [ -0.0012130000000000, 0.0000235900000000, 0.0009268400000000 ] - [ -0.0001982600000000, 0.0000597200000000, -0.0003923800000000 ] - [ 0.0001814700000000, -0.0001915300000000, -0.0005569600000000 ] - [ -0.0001853800000000, -0.0000663800000000, -0.0002762700000000 ] - [ -0.0004847700000000, -0.0001730800000000, -0.0004321400000000 ] - [ 0.0004847700000000, 0.0001730800000000, -0.0004321400000000 ] - [ 0.0000914800000000, 0.0001186200000000, 0.0000295500000000 ] - [ 0.0004071700000000, -0.0001531400000000, -0.0003318500000000 ] - [ 0.0003042200000000, 0.0004420200000000, -0.0004481000000000 ] - [ 0.0001109800000000, 0.0001072100000000, -0.0004246300000000 ] - [ 0.0001228900000000, -0.0001385800000000, 0.0001967200000000 ] - [ 0.0000597300000000, 0.0002118600000000, -0.0003618500000000 ] - [ -0.0002882200000000, -0.0001300400000000, -0.0002058300000000 ] - [ -0.0002752800000000, 0.0000984300000000, 0.0000640300000000 ] - [ 0.0000681800000000, -0.0001678600000000, -0.0002764100000000 ] - [ -0.0001228900000000, 0.0001385800000000, 0.0001967200000000 ] - [ -0.0002107500000000, 0.0002310400000000, -0.0003690000000000 ] - [ -0.0001143200000000, 0.0002949600000000, -0.0003368600000000 ] - [ -0.0000914800000000, -0.0001186200000000, 0.0000295500000000 ] - [ 0.0001589800000000, 0.0002005600000000, -0.0002690000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003170700000000 ] - [ 0.0002107500000000, -0.0002310400000000, -0.0003690000000000 ] - [ -0.0003042200000000, -0.0004420200000000, -0.0004481000000000 ] - [ -0.0001589800000000, -0.0002005600000000, -0.0002690000000000 ] - [ 0.0001143200000000, -0.0002949600000000, -0.0003368600000000 ] - [ 0.0001358800000000, 0.0004183200000000, -0.0003476800000000 ] - [ -0.0002104300000000, 0.0001724300000000, -0.0001170100000000 ] - [ 0.0001982600000000, -0.0000597200000000, -0.0003923800000000 ] - [ -0.0001109800000000, -0.0001072100000000, -0.0004246300000000 ] - [ 0.0001253200000000, -0.0001034000000000, -0.0004463000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003210000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000771900000000 ] - [ -0.0000681800000000, 0.0001678600000000, -0.0002764100000000 ] - [ 0.0000402000000000, 0.0002183600000000, -0.0000496500000000 ] - [ 0.0002882200000000, 0.0001300400000000, -0.0002058300000000 ] - [ -0.0000402000000000, -0.0002183600000000, -0.0000496500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000635000000000 ] - [ 0.0002104300000000, -0.0001724300000000, -0.0001170100000000 ] - [ 0.0001853800000000, 0.0000663800000000, -0.0002762700000000 ] - [ 0.0002752800000000, -0.0000984300000000, 0.0000640300000000 ] - [ -0.0001358800000000, -0.0004183200000000, -0.0003476800000000 ] - [ -0.0001814700000000, 0.0001915300000000, -0.0005569600000000 ] - [ -0.0000597300000000, -0.0002118600000000, -0.0003618500000000 ] - [ -0.0004071700000000, 0.0001531400000000, -0.0003318500000000 ] - [ -0.0001253200000000, 0.0001034000000000, -0.0004463000000000 ]