# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46ada8c5-aa12-49fe-8543-f3e5b16b796c/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 La(HO)3 / P2_1/m (11) / materials id 625406](https://mdr.nims.go.jp/datasets/4c10ca16-21b6-45b6-a340-01e19229ce1b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.476637030000000, 0.000000000000000, -0.024332940000000 ] # a - [ 0.000000000000000, 3.786129280000000, 0.000000000000000 ] # b - [ -3.217272950000000, 0.000000000000000, 5.620398270000000 ] # c points: - symbol: La # 1 coordinates: [ 0.833306800000000, 0.250000000000000, 0.166646400000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.166693200000000, 0.750000000000000, 0.833353600000000 ] mass: 138.905470 - symbol: H # 3 coordinates: [ 0.358268540000000, 0.250000000000000, 0.635908050000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.364054390000000, 0.250000000000000, 0.222483510000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.777660400000000, 0.250000000000000, 0.641693560000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.641731460000000, 0.750000000000000, 0.364091950000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.635945610000000, 0.750000000000000, 0.777516490000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.222339600000000, 0.750000000000000, 0.358306440000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.419020280000000, 0.250000000000000, 0.807956790000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.192037090000000, 0.250000000000000, 0.111107810000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.888972070000000, 0.250000000000000, 0.580981390000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.580979720000000, 0.750000000000000, 0.192043210000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.807962910000000, 0.750000000000000, 0.888892190000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.111027930000000, 0.750000000000000, 0.419018610000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.154733893724121, 0.000000000000000, 0.088574002554945 ] # a* - [ 0.000000000000000, 0.264121990044672, 0.000000000000000 ] # b* - [ 0.000669904581683, 0.000000000000000, 0.178306806341275 ] # c*unit_cell: lattice: - [ 6.476637030000000, 0.000000000000000, -0.024332940000000 ] # a - [ 0.000000000000000, 3.786129280000000, 0.000000000000000 ] # b - [ -3.217272950000000, 0.000000000000000, 5.620398270000000 ] # c points: - symbol: La # 1 coordinates: [ 0.833306800000000, 0.250000000000000, 0.166646400000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.166693200000000, 0.750000000000000, 0.833353600000000 ] mass: 138.905470 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.358268540000000, 0.250000000000000, 0.635908050000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.364054390000000, 0.250000000000000, 0.222483510000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.777660400000000, 0.250000000000000, 0.641693560000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.641731460000000, 0.750000000000000, 0.364091950000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.635945610000000, 0.750000000000000, 0.777516490000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.222339600000000, 0.750000000000000, 0.358306440000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.419020280000000, 0.250000000000000, 0.807956790000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.192037090000000, 0.250000000000000, 0.111107810000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.888972070000000, 0.250000000000000, 0.580981390000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.580979720000000, 0.750000000000000, 0.192043210000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.807962910000000, 0.750000000000000, 0.888892190000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.111027930000000, 0.750000000000000, 0.419018610000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 12.953274060000000, 0.000000000000000, -0.048665880000000 ] # a - [ 0.000000000000000, 7.572258560000000, 0.000000000000000 ] # b - [ -6.434545900000000, 0.000000000000000, 11.240796540000000 ] # c points: - symbol: La # 1 coordinates: [ 0.416653400000000, 0.125000000000000, 0.083323200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.916653400000000, 0.125000000000000, 0.083323200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.416653400000000, 0.625000000000000, 0.083323200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.916653400000000, 0.625000000000000, 0.083323200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.416653400000000, 0.125000000000000, 0.583323200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.916653400000000, 0.125000000000000, 0.583323200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.416653400000000, 0.625000000000000, 0.583323200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 8 coordinates: [ 0.916653400000000, 0.625000000000000, 0.583323200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 9 coordinates: [ 0.083346600000000, 0.375000000000000, 0.416676800000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.583346600000000, 0.375000000000000, 0.416676800000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.083346600000000, 0.875000000000000, 0.416676800000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.583346600000000, 0.875000000000000, 0.416676800000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 13 coordinates: [ 0.083346600000000, 0.375000000000000, 0.916676800000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 14 coordinates: [ 0.583346600000000, 0.375000000000000, 0.916676800000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 15 coordinates: [ 0.083346600000000, 0.875000000000000, 0.916676800000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 16 coordinates: [ 0.583346600000000, 0.875000000000000, 0.916676800000000 ] mass: 138.905470 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.179134270000000, 0.125000000000000, 0.317954025000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.679134270000000, 0.125000000000000, 0.317954025000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.179134270000000, 0.625000000000000, 0.317954025000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.679134270000000, 0.625000000000000, 0.317954025000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.179134270000000, 0.125000000000000, 0.817954025000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.679134270000000, 0.125000000000000, 0.817954025000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.179134270000000, 0.625000000000000, 0.817954025000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.679134270000000, 0.625000000000000, 0.817954025000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.182027195000000, 0.125000000000000, 0.111241755000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.682027195000000, 0.125000000000000, 0.111241755000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.182027195000000, 0.625000000000000, 0.111241755000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.682027195000000, 0.625000000000000, 0.111241755000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.182027195000000, 0.125000000000000, 0.611241755000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.682027195000000, 0.125000000000000, 0.611241755000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.182027195000000, 0.625000000000000, 0.611241755000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.682027195000000, 0.625000000000000, 0.611241755000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.388830200000000, 0.125000000000000, 0.320846780000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.888830200000000, 0.125000000000000, 0.320846780000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.388830200000000, 0.625000000000000, 0.320846780000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.888830200000000, 0.625000000000000, 0.320846780000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.388830200000000, 0.125000000000000, 0.820846780000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.888830200000000, 0.125000000000000, 0.820846780000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.388830200000000, 0.625000000000000, 0.820846780000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.888830200000000, 0.625000000000000, 0.820846780000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.320865730000000, 0.375000000000000, 0.182045975000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.820865730000000, 0.375000000000000, 0.182045975000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.320865730000000, 0.875000000000000, 0.182045975000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.820865730000000, 0.875000000000000, 0.182045975000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.320865730000000, 0.375000000000000, 0.682045975000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.820865730000000, 0.375000000000000, 0.682045975000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.320865730000000, 0.875000000000000, 0.682045975000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.820865730000000, 0.875000000000000, 0.682045975000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.317972805000000, 0.375000000000000, 0.388758245000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.817972805000000, 0.375000000000000, 0.388758245000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.317972805000000, 0.875000000000000, 0.388758245000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.817972805000000, 0.875000000000000, 0.388758245000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.317972805000000, 0.375000000000000, 0.888758245000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.817972805000000, 0.375000000000000, 0.888758245000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.317972805000000, 0.875000000000000, 0.888758245000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.817972805000000, 0.875000000000000, 0.888758245000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.111169800000000, 0.375000000000000, 0.179153220000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.611169800000000, 0.375000000000000, 0.179153220000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.111169800000000, 0.875000000000000, 0.179153220000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.611169800000000, 0.875000000000000, 0.179153220000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.111169800000000, 0.375000000000000, 0.679153220000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.611169800000000, 0.375000000000000, 0.679153220000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.111169800000000, 0.875000000000000, 0.679153220000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.611169800000000, 0.875000000000000, 0.679153220000000 ] mass: 1.007940 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.209510140000000, 0.125000000000000, 0.403978395000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.709510140000000, 0.125000000000000, 0.403978395000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.209510140000000, 0.625000000000000, 0.403978395000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.709510140000000, 0.625000000000000, 0.403978395000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.209510140000000, 0.125000000000000, 0.903978395000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.709510140000000, 0.125000000000000, 0.903978395000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.209510140000000, 0.625000000000000, 0.903978395000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.709510140000000, 0.625000000000000, 0.903978395000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.096018545000000, 0.125000000000000, 0.055553905000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.596018545000000, 0.125000000000000, 0.055553905000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.096018545000000, 0.625000000000000, 0.055553905000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.596018545000000, 0.625000000000000, 0.055553905000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.096018545000000, 0.125000000000000, 0.555553905000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.596018545000000, 0.125000000000000, 0.555553905000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.096018545000000, 0.625000000000000, 0.555553905000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.596018545000000, 0.625000000000000, 0.555553905000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.444486035000000, 0.125000000000000, 0.290490695000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.944486035000000, 0.125000000000000, 0.290490695000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.444486035000000, 0.625000000000000, 0.290490695000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.944486035000000, 0.625000000000000, 0.290490695000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.444486035000000, 0.125000000000000, 0.790490695000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.944486035000000, 0.125000000000000, 0.790490695000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.444486035000000, 0.625000000000000, 0.790490695000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.944486035000000, 0.625000000000000, 0.790490695000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.290489860000000, 0.375000000000000, 0.096021605000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.790489860000000, 0.375000000000000, 0.096021605000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.290489860000000, 0.875000000000000, 0.096021605000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.790489860000000, 0.875000000000000, 0.096021605000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.290489860000000, 0.375000000000000, 0.596021605000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.790489860000000, 0.375000000000000, 0.596021605000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.290489860000000, 0.875000000000000, 0.596021605000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.790489860000000, 0.875000000000000, 0.596021605000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.403981455000000, 0.375000000000000, 0.444446095000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.903981455000000, 0.375000000000000, 0.444446095000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.403981455000000, 0.875000000000000, 0.444446095000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.903981455000000, 0.875000000000000, 0.444446095000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.403981455000000, 0.375000000000000, 0.944446095000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.903981455000000, 0.375000000000000, 0.944446095000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.403981455000000, 0.875000000000000, 0.944446095000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.903981455000000, 0.875000000000000, 0.944446095000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.055513965000000, 0.375000000000000, 0.209509305000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.555513965000000, 0.375000000000000, 0.209509305000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.055513965000000, 0.875000000000000, 0.209509305000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.555513965000000, 0.875000000000000, 0.209509305000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.055513965000000, 0.375000000000000, 0.709509305000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.555513965000000, 0.375000000000000, 0.709509305000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.055513965000000, 0.875000000000000, 0.709509305000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.555513965000000, 0.875000000000000, 0.709509305000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (La) - [ 3.757090840000000, 0.000000000000000, -0.029938060000000 ] - [ 0.000000000000000, 4.194566440000000, 0.000000000000000 ] - [ 0.030386660000000, 0.000000000000000, 3.757107360000000 ]- # 2 (La) - [ 3.757090840000001, 0.000000000000000, -0.029938060000000 ] - [ 0.000000000000000, 4.194566440000000, 0.000000000000000 ] - [ 0.030386660000000, 0.000000000000000, 3.757107360000000 ]- # 3 (H) - [ 0.332953520000000, 0.000000000000000, 0.107905640000000 ] - [ 0.000000000000000, 0.504765710000000, 0.000000000000000 ] - [ 0.066723680000000, 0.000000000000000, 0.345258100000000 ]- # 4 (H) - [ 0.417704820000000, 0.000000000000000, -0.018006270000000 ] - [ 0.000000000000000, 0.504521270000000, 0.000000000000000 ] - [ -0.059168320000000, 0.000000000000000, 0.260204820000000 ]- # 5 (H) - [ 0.266354480000000, 0.000000000000000, -0.028419280000000 ] - [ 0.000000000000000, 0.504814710000000, 0.000000000000000 ] - [ -0.069619630000000, 0.000000000000000, 0.411686050000000 ]- # 6 (H) - [ 0.332953520000000, 0.000000000000000, 0.107905640000000 ] - [ 0.000000000000000, 0.504765710000000, 0.000000000000000 ] - [ 0.066723680000000, 0.000000000000000, 0.345258100000000 ]- # 7 (H) - [ 0.417704820000000, 0.000000000000000, -0.018006270000000 ] - [ 0.000000000000000, 0.504521270000000, 0.000000000000000 ] - [ -0.059168320000000, 0.000000000000000, 0.260204820000000 ]- # 8 (H) - [ 0.266354480000000, 0.000000000000000, -0.028419280000000 ] - [ 0.000000000000000, 0.504814710000000, 0.000000000000000 ] - [ -0.069619630000000, 0.000000000000000, 0.411686050000000 ]- # 9 (O) - [ -1.847069170000000, 0.000000000000000, -0.383313300000000 ] - [ 0.000000000000000, -1.902849090000000, 0.000000000000000 ] - [ -0.362287940000000, 0.000000000000000, -1.335976000000000 ]- # 10 (O) - [ -1.786265440000000, 0.000000000000000, 0.397280130000000 ] - [ 0.000000000000000, -1.902792330000000, 0.000000000000000 ] - [ 0.418381110000000, 0.000000000000000, -1.396242770000000 ]- # 11 (O) - [ -1.140769060000000, 0.000000000000000, -0.045508840000000 ] - [ 0.000000000000000, -1.903026710000000, 0.000000000000000 ] - [ -0.024415560000000, 0.000000000000000, -2.042037560000000 ]- # 12 (O) - [ -1.847069170000000, 0.000000000000000, -0.383313300000000 ] - [ 0.000000000000000, -1.902849090000000, 0.000000000000000 ] - [ -0.362287940000000, 0.000000000000000, -1.335976000000000 ]- # 13 (O) - [ -1.786265440000000, 0.000000000000000, 0.397280130000000 ] - [ 0.000000000000000, -1.902792330000000, 0.000000000000000 ] - [ 0.418381110000000, 0.000000000000000, -1.396242770000000 ]- # 14 (O) - [ -1.140769060000000, 0.000000000000000, -0.045508840000000 ] - [ 0.000000000000000, -1.903026710000000, 0.000000000000000 ] - [ -0.024415560000000, 0.000000000000000, -2.042037560000000 ]dielectric_constant: - [ 3.408875220000000, 0.000000000000000, 0.000010590000000 ] - [ 0.000000000000000, 3.697086210000000, 0.000000000000000 ] - [ 0.000011320000000, 0.000000000000000, 3.408964950000000 ]displacements:- atom: 1 displacement: [ 0.0099999294242568, 0.0000000000000000, -0.0000375700663103 ] forces: - [ -0.1256872400000000, 0.0000000000000000, 0.0004114100000000 ] - [ 0.0113847200000000, 0.0000000000000000, -0.0004151700000000 ] - [ -0.0252422500000000, 0.0000000000000000, -0.0000407900000000 ] - [ 0.0085521900000000, 0.0000000000000000, -0.0002454200000000 ] - [ 0.0015633100000000, 0.0000000000000000, -0.0055513000000000 ] - [ 0.0020443400000000, 0.0000000000000000, 0.0055358700000000 ] - [ 0.0010302500000000, 0.0000000000000000, -0.0043566100000000 ] - [ 0.0012270000000000, 0.0000000000000000, 0.0041967000000000 ] - [ 0.0008245900000000, 0.0000000300000000, 0.0001255500000000 ] - [ -0.0084481800000000, -0.0025424600000000, 0.0014856800000000 ] - [ 0.0008245900000000, -0.0000000300000000, 0.0001255500000000 ] - [ -0.0084481800000000, 0.0025424600000000, 0.0014856800000000 ] - [ 0.0103944300000000, -0.0076301700000000, 0.0095489400000000 ] - [ 0.0079690700000000, 0.0102718600000000, -0.0108306400000000 ] - [ 0.0103944300000000, 0.0076301700000000, 0.0095489400000000 ] - [ 0.0079690700000000, -0.0102718600000000, -0.0108306400000000 ] - [ 0.0010203700000000, 0.0000000000000000, -0.0001104500000000 ] - [ 0.0014774900000000, 0.0000000000000000, 0.0037762500000000 ] - [ 0.0006852200000000, 0.0000000000000000, -0.0000604600000000 ] - [ 0.0008981600000000, 0.0000000000000000, 0.0011284700000000 ] - [ 0.0007872100000000, 0.0000000000000000, -0.0002225000000000 ] - [ 0.0002511200000000, 0.0000000000000000, 0.0000866200000000 ] - [ -0.0002706500000000, 0.0000000000000000, -0.0001582100000000 ] - [ 0.0006318300000000, 0.0000000000000000, 0.0000420300000000 ] - [ 0.0057320600000000, 0.0000000000000000, -0.0021743100000000 ] - [ 0.0047553000000000, 0.0000000000000000, -0.0020809800000000 ] - [ 0.0016104600000000, 0.0000000000000000, -0.0005751500000000 ] - [ 0.0009462200000000, 0.0000000000000000, -0.0001789600000000 ] - [ -0.0006457100000000, 0.0000000000000000, -0.0000706400000000 ] - [ 0.0002442800000000, 0.0000000000000000, 0.0002155200000000 ] - [ -0.0003586300000000, 0.0000000000000000, -0.0002305300000000 ] - [ 0.0003300200000000, 0.0000000000000000, -0.0000280400000000 ] - [ 0.0011002200000000, 0.0000000000000000, -0.0047812000000000 ] - [ 0.0001826800000000, 0.0000000000000000, 0.0009898700000000 ] - [ 0.0002849500000000, 0.0000000000000000, -0.0015956800000000 ] - [ -0.0000322200000000, 0.0000000000000000, 0.0003947700000000 ] - [ -0.0016029400000000, 0.0000000000000000, -0.0032817900000000 ] - [ 0.0003218500000000, 0.0000000000000000, -0.0002090900000000 ] - [ -0.0002641100000000, 0.0000000000000000, -0.0006877700000000 ] - [ 0.0003724300000000, 0.0000000000000000, -0.0000918100000000 ] - [ 0.0014283900000000, -0.0044199700000000, -0.0029314300000000 ] - [ 0.0007595700000000, 0.0005973800000000, 0.0007681800000000 ] - [ 0.0014283900000000, 0.0044199700000000, -0.0029314300000000 ] - [ 0.0007595700000000, -0.0005973800000000, 0.0007681800000000 ] - [ -0.0007858300000000, 0.0001063600000000, -0.0007329800000000 ] - [ 0.0002112900000000, -0.0000799100000000, 0.0001610900000000 ] - [ -0.0007858300000000, -0.0001063600000000, -0.0007329800000000 ] - [ 0.0002112900000000, 0.0000799100000000, 0.0001610900000000 ] - [ 0.0007369700000000, -0.0002370700000000, -0.0004777100000000 ] - [ 0.0001993000000000, 0.0002389500000000, 0.0006991600000000 ] - [ 0.0007369700000000, 0.0002370700000000, -0.0004777100000000 ] - [ 0.0001993000000000, -0.0002389500000000, 0.0006991600000000 ] - [ -0.0031388600000000, -0.0028345400000000, 0.0028662600000000 ] - [ 0.0005959900000000, 0.0000957100000000, 0.0000300100000000 ] - [ -0.0031388600000000, 0.0028345400000000, 0.0028662600000000 ] - [ 0.0005959900000000, -0.0000957100000000, 0.0000300100000000 ] - [ 0.0009910900000000, -0.0003383000000000, -0.0005063000000000 ] - [ 0.0042402800000000, 0.0073059300000000, 0.0042916900000000 ] - [ 0.0009910900000000, 0.0003383000000000, -0.0005063000000000 ] - [ 0.0042402800000000, -0.0073059300000000, 0.0042916900000000 ] - [ -0.0002863600000000, -0.0003575700000000, 0.0005273900000000 ] - [ 0.0003364700000000, -0.0000169200000000, 0.0001238500000000 ] - [ -0.0002863600000000, 0.0003575700000000, 0.0005273900000000 ] - [ 0.0003364700000000, 0.0000169200000000, 0.0001238500000000 ] - [ -0.0008814400000000, 0.0000000000000000, 0.0012053700000000 ] - [ 0.0007997000000000, 0.0000000000000000, -0.0030295600000000 ] - [ -0.0005613900000000, 0.0000000000000000, 0.0010566300000000 ] - [ 0.0002526200000000, 0.0000000000000000, -0.0026737600000000 ] - [ 0.0098862800000000, 0.0000000000000000, 0.0061770000000000 ] - [ -0.0040897700000000, 0.0000000000000000, 0.0011464400000000 ] - [ 0.0045465600000000, 0.0000000000000000, -0.0011157700000000 ] - [ -0.0036839200000000, 0.0000000000000000, 0.0001298800000000 ] - [ -0.0072264400000000, 0.0000000000000000, -0.0000169500000000 ] - [ 0.0175807500000000, 0.0000000000000000, 0.0070292700000000 ] - [ -0.0049159200000000, 0.0000000000000000, -0.0001956400000000 ] - [ 0.0010221100000000, 0.0000000000000000, 0.0003271300000000 ] - [ 0.0005004800000000, 0.0000000000000000, -0.0014830000000000 ] - [ -0.0000722800000000, 0.0000000000000000, 0.0006536900000000 ] - [ 0.0004998600000000, 0.0000000000000000, -0.0010609500000000 ] - [ -0.0004987800000000, 0.0000000000000000, 0.0002616500000000 ] - [ 0.0147629100000000, 0.0000000000000000, 0.0007310900000000 ] - [ -0.0017102500000000, 0.0000000000000000, -0.0015081100000000 ] - [ 0.0048408800000000, 0.0000000000000000, 0.0025265400000000 ] - [ -0.0010488200000000, 0.0000000000000000, -0.0010925200000000 ] - [ 0.0002032300000000, 0.0000000000000000, 0.0052821100000000 ] - [ -0.0016932900000000, 0.0000000000000000, -0.0027519200000000 ] - [ 0.0006498200000000, 0.0000000000000000, 0.0028490300000000 ] - [ -0.0011628500000000, 0.0000000000000000, -0.0027322200000000 ] - [ 0.0128642100000000, -0.0003930300000000, -0.0030455600000000 ] - [ -0.0056663700000000, -0.0021202400000000, -0.0008132200000000 ] - [ 0.0128642100000000, 0.0003930300000000, -0.0030455600000000 ] - [ -0.0056663700000000, 0.0021202400000000, -0.0008132200000000 ] - [ 0.0006156900000000, -0.0001154000000000, 0.0009849300000000 ] - [ -0.0005214400000000, -0.0000385300000000, -0.0012812300000000 ] - [ 0.0006156900000000, 0.0001154000000000, 0.0009849300000000 ] - [ -0.0005214400000000, 0.0000385300000000, -0.0012812300000000 ] - [ -0.0005282200000000, 0.0007393300000000, 0.0030919400000000 ] - [ -0.0001737600000000, -0.0002141400000000, -0.0010967200000000 ] - [ -0.0005282200000000, -0.0007393300000000, 0.0030919400000000 ] - [ -0.0001737600000000, 0.0002141400000000, -0.0010967200000000 ] - [ 0.0123716200000000, 0.0027780500000000, -0.0028816200000000 ] - [ -0.0037635500000000, 0.0001353200000000, 0.0008528700000000 ] - [ 0.0123716200000000, -0.0027780500000000, -0.0028816200000000 ] - [ -0.0037635500000000, -0.0001353200000000, 0.0008528700000000 ] - [ -0.0023958200000000, 0.0003225400000000, 0.0008009600000000 ] - [ 0.0121197500000000, -0.0019753800000000, -0.0020561300000000 ] - [ -0.0023958200000000, -0.0003225400000000, 0.0008009600000000 ] - [ 0.0121197500000000, 0.0019753800000000, -0.0020561300000000 ] - [ -0.0005117800000000, 0.0013720100000000, -0.0031407800000000 ] - [ -0.0011035000000000, -0.0001000800000000, 0.0027627900000000 ] - [ -0.0005117800000000, -0.0013720100000000, -0.0031407800000000 ] - [ -0.0011035000000000, 0.0001000800000000, 0.0027627900000000 ]- atom: 1 displacement: [ -0.0099999294242568, 0.0000000000000000, 0.0000375700663103 ] forces: - [ 0.1258761500000000, 0.0000000000000000, -0.0005108900000000 ] - [ -0.0104740200000000, 0.0000000000000000, 0.0001783800000000 ] - [ 0.0262028600000000, 0.0000000000000000, -0.0002176600000000 ] - [ -0.0075994900000000, 0.0000000000000000, 0.0000018200000000 ] - [ -0.0006351200000000, 0.0000000000000000, 0.0052802100000000 ] - [ -0.0011130500000000, 0.0000000000000000, -0.0057848900000000 ] - [ -0.0001127500000000, 0.0000000000000000, 0.0040879400000000 ] - [ -0.0003129100000000, 0.0000000000000000, -0.0044377700000000 ] - [ -0.0017351600000000, 0.0000084200000000, 0.0001375400000000 ] - [ 0.0075119900000000, 0.0025255000000000, -0.0013010000000000 ] - [ -0.0017351600000000, -0.0000084200000000, 0.0001375400000000 ] - [ 0.0075119900000000, -0.0025255000000000, -0.0013010000000000 ] - [ -0.0113477000000000, 0.0077439800000000, -0.0093833500000000 ] - [ -0.0088929300000000, -0.0101421100000000, 0.0109645600000000 ] - [ -0.0113477000000000, -0.0077439800000000, -0.0093833500000000 ] - [ -0.0088929300000000, 0.0101421100000000, 0.0109645600000000 ] - [ -0.0004416600000000, 0.0000000000000000, 0.0003898600000000 ] - [ -0.0009135300000000, 0.0000000000000000, -0.0034934100000000 ] - [ -0.0001038200000000, 0.0000000000000000, 0.0003249200000000 ] - [ -0.0003319900000000, 0.0000000000000000, -0.0008543900000000 ] - [ -0.0002690500000000, 0.0000000000000000, 0.0004524900000000 ] - [ 0.0003227500000000, 0.0000000000000000, 0.0001838300000000 ] - [ 0.0008526800000000, 0.0000000000000000, 0.0004332600000000 ] - [ -0.0000533100000000, 0.0000000000000000, 0.0002180300000000 ] - [ -0.0057452200000000, 0.0000000000000000, 0.0019492200000000 ] - [ -0.0044773700000000, 0.0000000000000000, 0.0017645700000000 ] - [ -0.0015299300000000, 0.0000000000000000, 0.0003241700000000 ] - [ -0.0008953400000000, 0.0000000000000000, -0.0000792700000000 ] - [ 0.0006988500000000, 0.0000000000000000, -0.0001950900000000 ] - [ -0.0001924700000000, 0.0000000000000000, -0.0004813700000000 ] - [ 0.0004216400000000, 0.0000000000000000, -0.0000251200000000 ] - [ -0.0002520600000000, 0.0000000000000000, -0.0002213000000000 ] - [ -0.0013150300000000, 0.0000000000000000, 0.0045801500000000 ] - [ -0.0004115600000000, 0.0000000000000000, -0.0012513900000000 ] - [ -0.0005251200000000, 0.0000000000000000, 0.0013314300000000 ] - [ -0.0001874600000000, 0.0000000000000000, -0.0006676700000000 ] - [ 0.0013588700000000, 0.0000000000000000, 0.0030109600000000 ] - [ -0.0005417500000000, 0.0000000000000000, -0.0000693100000000 ] - [ 0.0000424400000000, 0.0000000000000000, 0.0004272800000000 ] - [ -0.0005975000000000, 0.0000000000000000, -0.0001812600000000 ] - [ -0.0020047800000000, 0.0044618300000000, 0.0026980900000000 ] - [ -0.0013343800000000, -0.0005905300000000, -0.0010346200000000 ] - [ -0.0020047800000000, -0.0044618300000000, 0.0026980900000000 ] - [ -0.0013343800000000, 0.0005905300000000, -0.0010346200000000 ] - [ 0.0002020400000000, -0.0001039300000000, 0.0004700400000000 ] - [ -0.0007912800000000, 0.0000796100000000, -0.0004332000000000 ] - [ 0.0002020400000000, 0.0001039300000000, 0.0004700400000000 ] - [ -0.0007912800000000, -0.0000796100000000, -0.0004332000000000 ] - [ -0.0007941700000000, 0.0002367100000000, 0.0007424700000000 ] - [ -0.0002627300000000, -0.0002348600000000, -0.0004342600000000 ] - [ -0.0007941700000000, -0.0002367100000000, 0.0007424700000000 ] - [ -0.0002627300000000, 0.0002348600000000, -0.0004342600000000 ] - [ 0.0030862500000000, 0.0028053700000000, -0.0025883900000000 ] - [ -0.0006576600000000, -0.0000955900000000, 0.0002284600000000 ] - [ 0.0030862500000000, -0.0028053700000000, -0.0025883900000000 ] - [ -0.0006576600000000, 0.0000955900000000, 0.0002284600000000 ] - [ -0.0007657700000000, 0.0003449300000000, 0.0007801800000000 ] - [ -0.0039832600000000, -0.0072204500000000, -0.0039854400000000 ] - [ -0.0007657700000000, -0.0003449300000000, 0.0007801800000000 ] - [ -0.0039832600000000, 0.0072204500000000, -0.0039854400000000 ] - [ 0.0005115000000000, 0.0003585500000000, -0.0002527300000000 ] - [ -0.0001230900000000, 0.0000160800000000, 0.0001490300000000 ] - [ 0.0005115000000000, -0.0003585500000000, -0.0002527300000000 ] - [ -0.0001230900000000, -0.0000160800000000, 0.0001490300000000 ] - [ 0.0007886900000000, 0.0000000000000000, -0.0007226900000000 ] - [ -0.0008684500000000, 0.0000000000000000, 0.0035238900000000 ] - [ 0.0004723800000000, 0.0000000000000000, -0.0005949600000000 ] - [ -0.0003257400000000, 0.0000000000000000, 0.0032010900000000 ] - [ -0.0102242200000000, 0.0000000000000000, -0.0060830300000000 ] - [ 0.0039974200000000, 0.0000000000000000, -0.0006451500000000 ] - [ -0.0046684000000000, 0.0000000000000000, 0.0015763000000000 ] - [ 0.0035927400000000, 0.0000000000000000, 0.0003552700000000 ] - [ 0.0070923600000000, 0.0000000000000000, -0.0007901800000000 ] - [ -0.0162746500000000, 0.0000000000000000, -0.0078381400000000 ] - [ 0.0047449700000000, 0.0000000000000000, -0.0005987300000000 ] - [ -0.0011372000000000, 0.0000000000000000, -0.0011390400000000 ] - [ -0.0006585600000000, 0.0000000000000000, 0.0006821900000000 ] - [ -0.0000947500000000, 0.0000000000000000, -0.0014371000000000 ] - [ -0.0006607100000000, 0.0000000000000000, 0.0002554300000000 ] - [ 0.0003386100000000, 0.0000000000000000, -0.0010435000000000 ] - [ -0.0145117100000000, 0.0000000000000000, -0.0008902600000000 ] - [ 0.0020690400000000, 0.0000000000000000, 0.0010685400000000 ] - [ -0.0044928600000000, 0.0000000000000000, -0.0029379700000000 ] - [ 0.0014274800000000, 0.0000000000000000, 0.0006544800000000 ] - [ 0.0001930900000000, 0.0000000000000000, -0.0056731200000000 ] - [ 0.0020844200000000, 0.0000000000000000, 0.0023354900000000 ] - [ -0.0002450400000000, 0.0000000000000000, -0.0032764400000000 ] - [ 0.0015183700000000, 0.0000000000000000, 0.0023298900000000 ] - [ -0.0132017300000000, 0.0009085400000000, 0.0025690600000000 ] - [ 0.0057220600000000, 0.0020928200000000, 0.0003334600000000 ] - [ -0.0132017300000000, -0.0009085400000000, 0.0025690600000000 ] - [ 0.0057220600000000, -0.0020928200000000, 0.0003334600000000 ] - [ -0.0005323000000000, 0.0001133100000000, -0.0014734400000000 ] - [ 0.0006077600000000, 0.0000411900000000, 0.0008106800000000 ] - [ -0.0005323000000000, -0.0001133100000000, -0.0014734400000000 ] - [ 0.0006077600000000, -0.0000411900000000, 0.0008106800000000 ] - [ 0.0006663700000000, -0.0007312700000000, -0.0022899900000000 ] - [ 0.0003423200000000, 0.0002086900000000, 0.0018909600000000 ] - [ 0.0006663700000000, 0.0007312700000000, -0.0022899900000000 ] - [ 0.0003423200000000, -0.0002086900000000, 0.0018909600000000 ] - [ -0.0121055200000000, -0.0026360500000000, 0.0035938400000000 ] - [ 0.0039173300000000, -0.0001340700000000, -0.0000451200000000 ] - [ -0.0121055200000000, 0.0026360500000000, 0.0035938400000000 ] - [ 0.0039173300000000, 0.0001340700000000, -0.0000451200000000 ] - [ 0.0020315900000000, -0.0003249100000000, -0.0003898200000000 ] - [ -0.0123916500000000, 0.0021503900000000, 0.0026161100000000 ] - [ 0.0020315900000000, 0.0003249100000000, -0.0003898200000000 ] - [ -0.0123916500000000, -0.0021503900000000, 0.0026161100000000 ] - [ 0.0001468200000000, -0.0013662800000000, 0.0035619900000000 ] - [ 0.0007270500000000, 0.0000996200000000, -0.0023250900000000 ] - [ 0.0001468200000000, 0.0013662800000000, 0.0035619900000000 ] - [ 0.0007270500000000, -0.0000996200000000, -0.0023250900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004555800000000, -0.1426216500000000, -0.0001275700000000 ] - [ 0.0004501200000000, -0.0009626400000000, -0.0001242900000000 ] - [ 0.0004564400000000, 0.0666313800000000, -0.0001234000000000 ] - [ 0.0004590500000000, 0.0009674600000000, -0.0001200300000000 ] - [ 0.0004633600000000, -0.0009675800000000, -0.0001313400000000 ] - [ 0.0004652500000000, -0.0009664400000000, -0.0001162400000000 ] - [ 0.0004582900000000, 0.0009708500000000, -0.0001288200000000 ] - [ 0.0004606100000000, 0.0009717700000000, -0.0001222800000000 ] - [ -0.0004621000000000, 0.0000040400000000, 0.0001232700000000 ] - [ -0.0029604000000000, 0.0008029300000000, 0.0104806900000000 ] - [ -0.0004622000000000, 0.0000054000000000, 0.0001237400000000 ] - [ 0.0020179900000000, 0.0008598900000000, -0.0101824600000000 ] - [ -0.0081816100000000, 0.0008030400000000, -0.0072250400000000 ] - [ 0.0097606000000000, 0.0007976400000000, -0.0028833400000000 ] - [ 0.0072344100000000, 0.0008614100000000, 0.0074236400000000 ] - [ -0.0106239400000000, 0.0008633500000000, 0.0031317200000000 ] - [ 0.0002913500000000, -0.0002170000000000, 0.0001344800000000 ] - [ 0.0002862400000000, -0.0038483600000000, 0.0001267700000000 ] - [ 0.0002893500000000, 0.0002220000000000, 0.0001361200000000 ] - [ 0.0002919400000000, 0.0034048700000000, 0.0001339100000000 ] - [ 0.0002733300000000, 0.0008051400000000, 0.0001257400000000 ] - [ 0.0002911900000000, -0.0000528600000000, 0.0001390700000000 ] - [ 0.0002920100000000, 0.0005010200000000, 0.0001315600000000 ] - [ 0.0002899100000000, 0.0000595200000000, 0.0001334400000000 ] - [ 0.0000404700000000, -0.0038450300000000, -0.0001287400000000 ] - [ 0.0000451100000000, 0.0008039400000000, -0.0001413600000000 ] - [ 0.0000313400000000, 0.0034025400000000, -0.0001274000000000 ] - [ 0.0000348100000000, 0.0005014800000000, -0.0001246000000000 ] - [ 0.0000298100000000, -0.0002173300000000, -0.0001289300000000 ] - [ 0.0000320400000000, -0.0000529000000000, -0.0001266000000000 ] - [ 0.0000328400000000, 0.0002223000000000, -0.0001285700000000 ] - [ 0.0000310400000000, 0.0000595500000000, -0.0001303800000000 ] - [ -0.0001107800000000, 0.0008040500000000, -0.0001177700000000 ] - [ -0.0001149800000000, -0.0002169400000000, -0.0001366000000000 ] - [ -0.0001135600000000, 0.0005014100000000, -0.0001374300000000 ] - [ -0.0001105800000000, 0.0002219000000000, -0.0001363400000000 ] - [ -0.0001155800000000, -0.0038485800000000, -0.0001293800000000 ] - [ -0.0001116300000000, -0.0000527100000000, -0.0001383700000000 ] - [ -0.0001140900000000, 0.0034053000000000, -0.0001372000000000 ] - [ -0.0001124400000000, 0.0000593400000000, -0.0001357900000000 ] - [ -0.0032061000000000, 0.0023844800000000, 0.0025986100000000 ] - [ 0.0000628700000000, -0.0000085400000000, -0.0000560500000000 ] - [ 0.0025877900000000, 0.0023865100000000, -0.0028229300000000 ] - [ -0.0006419300000000, -0.0000047000000000, -0.0002185200000000 ] - [ 0.0001345600000000, 0.0000098200000000, -0.0008052400000000 ] - [ -0.0003708800000000, 0.0000010400000000, -0.0001262700000000 ] - [ -0.0007146900000000, 0.0000098500000000, 0.0005327900000000 ] - [ -0.0002087800000000, 0.0000023300000000, -0.0001438800000000 ] - [ -0.0002813400000000, -0.0000086100000000, 0.0003920300000000 ] - [ 0.0003350600000000, 0.0000098800000000, 0.0008295500000000 ] - [ 0.0002191200000000, -0.0000045800000000, -0.0001334800000000 ] - [ -0.0003953800000000, 0.0000097700000000, -0.0005694700000000 ] - [ -0.0009406900000000, 0.0023813200000000, -0.0037608300000000 ] - [ 0.0000026000000000, 0.0000009200000000, 0.0000555100000000 ] - [ 0.0008542300000000, 0.0023835400000000, 0.0039605600000000 ] - [ -0.0000678300000000, 0.0000024900000000, 0.0002005900000000 ] - [ -0.0006777800000000, 0.0000098900000000, 0.0001030900000000 ] - [ 0.0039381500000000, 0.0023832900000000, 0.0012941800000000 ] - [ 0.0009000200000000, 0.0000097600000000, 0.0001708100000000 ] - [ -0.0036502800000000, 0.0023856900000000, -0.0010127000000000 ] - [ 0.0000080000000000, -0.0000086800000000, -0.0002106700000000 ] - [ 0.0001590200000000, 0.0000010900000000, 0.0002027200000000 ] - [ 0.0002148900000000, -0.0000045000000000, 0.0004837900000000 ] - [ 0.0000667300000000, 0.0000023400000000, 0.0000698300000000 ] - [ -0.0000313400000000, 0.0003679100000000, 0.0002298600000000 ] - [ -0.0000262400000000, 0.0038969400000000, 0.0002257900000000 ] - [ -0.0000285400000000, -0.0003554400000000, 0.0002274100000000 ] - [ -0.0000289800000000, -0.0038531000000000, 0.0002332500000000 ] - [ -0.0000522000000000, 0.0093077000000000, 0.0001972400000000 ] - [ -0.0000265800000000, 0.0011947900000000, 0.0002244900000000 ] - [ -0.0000102200000000, -0.0058445500000000, 0.0002485900000000 ] - [ -0.0000301400000000, -0.0012459200000000, 0.0002338100000000 ] - [ -0.0000674500000000, 0.0038962800000000, -0.0003744900000000 ] - [ -0.0000298700000000, 0.0093083400000000, -0.0003801800000000 ] - [ -0.0000728600000000, -0.0038520000000000, -0.0003808800000000 ] - [ -0.0000985200000000, -0.0058458700000000, -0.0003729700000000 ] - [ -0.0000702700000000, 0.0003681600000000, -0.0003800600000000 ] - [ -0.0000691800000000, 0.0011952900000000, -0.0003771600000000 ] - [ -0.0000728000000000, -0.0003553800000000, -0.0003788300000000 ] - [ -0.0000716100000000, -0.0012459900000000, -0.0003803000000000 ] - [ 0.0001488500000000, 0.0093086700000000, -0.0001798300000000 ] - [ 0.0001651700000000, 0.0003676200000000, -0.0002126600000000 ] - [ 0.0001713000000000, -0.0058463700000000, -0.0002413800000000 ] - [ 0.0001624100000000, -0.0003552200000000, -0.0002150600000000 ] - [ 0.0001588200000000, 0.0038973300000000, -0.0002142500000000 ] - [ 0.0001602600000000, 0.0011957300000000, -0.0002139400000000 ] - [ 0.0001686500000000, -0.0038532700000000, -0.0002160200000000 ] - [ 0.0001664000000000, -0.0012468000000000, -0.0002152200000000 ] - [ -0.0025158900000000, 0.0074374800000000, 0.0030271700000000 ] - [ -0.0005741200000000, 0.0001400800000000, -0.0003758800000000 ] - [ 0.0020803800000000, 0.0068309200000000, -0.0034476500000000 ] - [ 0.0006346500000000, 0.0001204100000000, -0.0000801800000000 ] - [ -0.0002572200000000, 0.0000059100000000, 0.0000117700000000 ] - [ -0.0002352300000000, 0.0000009500000000, -0.0005606300000000 ] - [ 0.0003131400000000, 0.0000051000000000, -0.0004710900000000 ] - [ 0.0002944400000000, -0.0000004400000000, 0.0001014000000000 ] - [ 0.0005029700000000, 0.0001399600000000, -0.0000681800000000 ] - [ 0.0000057100000000, 0.0000057900000000, 0.0000124700000000 ] - [ -0.0003597700000000, 0.0001200200000000, 0.0008299000000000 ] - [ 0.0001364800000000, 0.0000049800000000, 0.0007450000000000 ] - [ -0.0014749200000000, 0.0074321800000000, -0.0034453100000000 ] - [ 0.0004911200000000, 0.0000007600000000, 0.0003150500000000 ] - [ 0.0018339100000000, 0.0068258600000000, 0.0037613200000000 ] - [ -0.0003468600000000, -0.0000003900000000, 0.0004439900000000 ] - [ 0.0001861100000000, 0.0000059700000000, 0.0003417300000000 ] - [ 0.0039268600000000, 0.0074409800000000, 0.0007938100000000 ] - [ -0.0005138100000000, 0.0000049800000000, 0.0000883000000000 ] - [ -0.0039799300000000, 0.0068346000000000, 0.0000443200000000 ] - [ 0.0000089100000000, 0.0001401100000000, 0.0008105700000000 ] - [ -0.0003191700000000, 0.0000011100000000, 0.0006101600000000 ] - [ -0.0003387300000000, 0.0001204500000000, -0.0003847700000000 ] - [ -0.0000120300000000, -0.0000005600000000, -0.0001783700000000 ]- atom: 1 displacement: [ -0.0049679261825285, 0.0000000000000000, 0.0086786928419520 ] forces: - [ 0.0630640800000000, 0.0000000000000000, -0.1096769500000000 ] - [ -0.0052488900000000, 0.0000000000000000, -0.0015915300000000 ] - [ 0.0132469700000000, 0.0000000000000000, -0.0224215000000000 ] - [ -0.0036692700000000, 0.0000000000000000, -0.0016055200000000 ] - [ -0.0047402200000000, 0.0000000000000000, 0.0094647100000000 ] - [ 0.0046038600000000, 0.0000000000000000, 0.0035484200000000 ] - [ -0.0034609100000000, 0.0000000000000000, 0.0069183900000000 ] - [ 0.0038437900000000, 0.0000000000000000, 0.0025180900000000 ] - [ -0.0011068200000000, 0.0000335100000000, 0.0012288600000000 ] - [ 0.0048075100000000, 0.0102844200000000, 0.0129196300000000 ] - [ -0.0011068200000000, -0.0000335100000000, 0.0012288600000000 ] - [ 0.0048075100000000, -0.0102844200000000, 0.0129196300000000 ] - [ 0.0023568700000000, -0.0025365900000000, -0.0074832100000000 ] - [ -0.0140495800000000, -0.0076334400000000, 0.0048114700000000 ] - [ 0.0023568700000000, 0.0025365900000000, -0.0074832100000000 ] - [ -0.0140495800000000, 0.0076334400000000, 0.0048114700000000 ] - [ -0.0008338700000000, 0.0000000000000000, -0.0001653800000000 ] - [ 0.0037560000000000, 0.0000000000000000, 0.0004316100000000 ] - [ -0.0002105200000000, 0.0000000000000000, -0.0000669100000000 ] - [ 0.0008414500000000, 0.0000000000000000, 0.0002891800000000 ] - [ 0.0037068200000000, 0.0000000000000000, 0.0034918900000000 ] - [ 0.0001325800000000, 0.0000000000000000, 0.0005595700000000 ] - [ 0.0013501200000000, 0.0000000000000000, 0.0012303200000000 ] - [ 0.0000078000000000, 0.0000000000000000, 0.0005385600000000 ] - [ -0.0037211700000000, 0.0000000000000000, -0.0009250900000000 ] - [ 0.0000893400000000, 0.0000000000000000, 0.0004703200000000 ] - [ -0.0011283000000000, 0.0000000000000000, -0.0000958400000000 ] - [ 0.0005641400000000, 0.0000000000000000, -0.0004707300000000 ] - [ -0.0001316900000000, 0.0000000000000000, 0.0006178600000000 ] - [ 0.0000795200000000, 0.0000000000000000, -0.0001503400000000 ] - [ 0.0000068900000000, 0.0000000000000000, 0.0003126200000000 ] - [ -0.0000688800000000, 0.0000000000000000, 0.0002040400000000 ] - [ -0.0007772800000000, 0.0000000000000000, 0.0049328700000000 ] - [ 0.0001877100000000, 0.0000000000000000, -0.0007550000000000 ] - [ -0.0005200900000000, 0.0000000000000000, 0.0006803900000000 ] - [ 0.0001905400000000, 0.0000000000000000, -0.0004288200000000 ] - [ -0.0011813700000000, 0.0000000000000000, 0.0058241600000000 ] - [ -0.0005192900000000, 0.0000000000000000, -0.0001226300000000 ] - [ -0.0005177700000000, 0.0000000000000000, 0.0014562000000000 ] - [ -0.0003540700000000, 0.0000000000000000, 0.0000755000000000 ] - [ -0.0059504200000000, 0.0073063800000000, 0.0013520700000000 ] - [ -0.0004292200000000, -0.0003572600000000, -0.0006698700000000 ] - [ -0.0059504200000000, -0.0073063800000000, 0.0013520700000000 ] - [ -0.0004292200000000, 0.0003572600000000, -0.0006698700000000 ] - [ -0.0001701200000000, -0.0003380400000000, 0.0009316300000000 ] - [ -0.0003907200000000, -0.0000162800000000, 0.0000679900000000 ] - [ -0.0001701200000000, 0.0003380400000000, 0.0009316300000000 ] - [ -0.0003907200000000, 0.0000162800000000, 0.0000679900000000 ] - [ -0.0013405500000000, 0.0005984100000000, 0.0005876600000000 ] - [ 0.0007390800000000, 0.0001061900000000, 0.0000027300000000 ] - [ -0.0013405500000000, -0.0005984100000000, 0.0005876600000000 ] - [ 0.0007390800000000, -0.0001061900000000, 0.0000027300000000 ] - [ 0.0015286600000000, -0.0044185500000000, 0.0030184100000000 ] - [ -0.0005236100000000, -0.0000795600000000, 0.0004287300000000 ] - [ 0.0015286600000000, 0.0044185500000000, 0.0030184100000000 ] - [ -0.0005236100000000, 0.0000795600000000, 0.0004287300000000 ] - [ -0.0005014500000000, 0.0002384900000000, 0.0000517800000000 ] - [ -0.0007108200000000, -0.0028376500000000, -0.0039240900000000 ] - [ -0.0005014500000000, -0.0002384900000000, 0.0000517800000000 ] - [ -0.0007108200000000, 0.0028376500000000, -0.0039240900000000 ] - [ 0.0002520600000000, -0.0002363600000000, 0.0011041700000000 ] - [ -0.0001204800000000, 0.0000962700000000, 0.0007302800000000 ] - [ 0.0002520600000000, 0.0002363600000000, 0.0011041700000000 ] - [ -0.0001204800000000, -0.0000962700000000, 0.0007302800000000 ] - [ 0.0020208000000000, 0.0000000000000000, -0.0007404900000000 ] - [ -0.0048166200000000, 0.0000000000000000, -0.0024814600000000 ] - [ 0.0013237600000000, 0.0000000000000000, -0.0003601600000000 ] - [ -0.0029359500000000, 0.0000000000000000, -0.0008773800000000 ] - [ -0.0081597300000000, 0.0000000000000000, 0.0124254600000000 ] - [ 0.0030898300000000, 0.0000000000000000, -0.0001071100000000 ] - [ -0.0047535600000000, 0.0000000000000000, 0.0029011200000000 ] - [ 0.0028070600000000, 0.0000000000000000, 0.0003442200000000 ] - [ 0.0023267800000000, 0.0000000000000000, 0.0019519300000000 ] - [ -0.0101678900000000, 0.0000000000000000, 0.0052232800000000 ] - [ 0.0022879100000000, 0.0000000000000000, 0.0012918000000000 ] - [ -0.0011980700000000, 0.0000000000000000, 0.0042411400000000 ] - [ -0.0004887300000000, 0.0000000000000000, -0.0016159100000000 ] - [ 0.0011633400000000, 0.0000000000000000, -0.0043650900000000 ] - [ -0.0005320600000000, 0.0000000000000000, -0.0012733800000000 ] - [ 0.0018344200000000, 0.0000000000000000, -0.0035067100000000 ] - [ -0.0150772800000000, 0.0000000000000000, 0.0113907000000000 ] - [ 0.0008420400000000, 0.0000000000000000, 0.0008375300000000 ] - [ -0.0009875200000000, 0.0000000000000000, 0.0003882300000000 ] - [ 0.0004717200000000, 0.0000000000000000, 0.0006280400000000 ] - [ 0.0034326900000000, 0.0000000000000000, -0.0065787800000000 ] - [ -0.0007218200000000, 0.0000000000000000, -0.0007217900000000 ] - [ 0.0024460000000000, 0.0000000000000000, -0.0045004700000000 ] - [ -0.0001517100000000, 0.0000000000000000, -0.0009017200000000 ] - [ -0.0041413800000000, -0.0019753700000000, 0.0115360900000000 ] - [ 0.0031185600000000, 0.0013682800000000, 0.0011307500000000 ] - [ -0.0041413800000000, 0.0019753700000000, 0.0115360900000000 ] - [ 0.0031185600000000, -0.0013682800000000, 0.0011307500000000 ] - [ 0.0006500200000000, 0.0003232500000000, -0.0024567000000000 ] - [ -0.0016985700000000, -0.0000984300000000, -0.0023337400000000 ] - [ 0.0006500200000000, -0.0003232500000000, -0.0024567000000000 ] - [ -0.0016985700000000, 0.0000984300000000, -0.0023337400000000 ] - [ 0.0034397000000000, -0.0021197700000000, -0.0042402700000000 ] - [ -0.0012680300000000, -0.0001133200000000, 0.0002932400000000 ] - [ 0.0034397000000000, 0.0021197700000000, -0.0042402700000000 ] - [ -0.0012680300000000, 0.0001133200000000, 0.0002932400000000 ] - [ -0.0038919700000000, -0.0003896700000000, 0.0129108600000000 ] - [ 0.0012555800000000, -0.0000390800000000, 0.0004398600000000 ] - [ -0.0038919700000000, 0.0003896700000000, 0.0129108600000000 ] - [ 0.0012555800000000, 0.0000390800000000, 0.0004398600000000 ] - [ 0.0012277400000000, -0.0002121600000000, 0.0007312500000000 ] - [ -0.0035012400000000, 0.0027802000000000, 0.0124971000000000 ] - [ 0.0012277400000000, 0.0002121600000000, 0.0007312500000000 ] - [ -0.0035012400000000, -0.0027802000000000, 0.0124971000000000 ] - [ -0.0022363500000000, 0.0007458500000000, -0.0016597500000000 ] - [ 0.0013338300000000, 0.0001356300000000, -0.0033476400000000 ] - [ -0.0022363500000000, -0.0007458500000000, -0.0016597500000000 ] - [ 0.0013338300000000, -0.0001356300000000, -0.0033476400000000 ]- atom: 1 displacement: [ 0.0049679261825285, 0.0000000000000000, -0.0086786928419520 ] forces: - [ -0.0618883300000000, 0.0000000000000000, 0.1086790100000000 ] - [ 0.0061488100000000, 0.0000000000000000, 0.0013438000000000 ] - [ -0.0123219200000000, 0.0000000000000000, 0.0222114500000000 ] - [ 0.0046011000000000, 0.0000000000000000, 0.0013693700000000 ] - [ 0.0056653700000000, 0.0000000000000000, -0.0097403200000000 ] - [ -0.0036797300000000, 0.0000000000000000, -0.0037667200000000 ] - [ 0.0043821400000000, 0.0000000000000000, -0.0071794600000000 ] - [ -0.0029189300000000, 0.0000000000000000, -0.0027261300000000 ] - [ 0.0001716300000000, -0.0000008000000000, -0.0009975600000000 ] - [ -0.0056321100000000, -0.0101377500000000, -0.0125900800000000 ] - [ 0.0001716300000000, 0.0000008000000000, -0.0009975600000000 ] - [ -0.0056321100000000, 0.0101377500000000, -0.0125900800000000 ] - [ -0.0032140000000000, 0.0025228300000000, 0.0077458600000000 ] - [ 0.0132005800000000, 0.0077131600000000, -0.0045449000000000 ] - [ -0.0032140000000000, -0.0025228300000000, 0.0077458600000000 ] - [ 0.0132005800000000, -0.0077131600000000, -0.0045449000000000 ] - [ 0.0014052600000000, 0.0000000000000000, 0.0004339100000000 ] - [ -0.0031700700000000, 0.0000000000000000, -0.0001666000000000 ] - [ 0.0007891900000000, 0.0000000000000000, 0.0003307500000000 ] - [ -0.0002751000000000, 0.0000000000000000, -0.0000119600000000 ] - [ -0.0031917600000000, 0.0000000000000000, -0.0032618900000000 ] - [ 0.0004493300000000, 0.0000000000000000, -0.0002825800000000 ] - [ -0.0007756200000000, 0.0000000000000000, -0.0009433900000000 ] - [ 0.0005711100000000, 0.0000000000000000, -0.0002544500000000 ] - [ 0.0037712600000000, 0.0000000000000000, 0.0006405300000000 ] - [ 0.0000402500000000, 0.0000000000000000, -0.0007599800000000 ] - [ 0.0012100900000000, 0.0000000000000000, -0.0001618600000000 ] - [ -0.0005151300000000, 0.0000000000000000, 0.0002080000000000 ] - [ 0.0001774200000000, 0.0000000000000000, -0.0008864800000000 ] - [ -0.0000203600000000, 0.0000000000000000, -0.0001159900000000 ] - [ 0.0000512200000000, 0.0000000000000000, -0.0005715000000000 ] - [ 0.0001324800000000, 0.0000000000000000, -0.0004640400000000 ] - [ 0.0005153000000000, 0.0000000000000000, -0.0049978700000000 ] - [ -0.0003978000000000, 0.0000000000000000, 0.0004765600000000 ] - [ 0.0003017100000000, 0.0000000000000000, -0.0009623000000000 ] - [ -0.0004038200000000, 0.0000000000000000, 0.0001515500000000 ] - [ 0.0009685200000000, 0.0000000000000000, -0.0061777000000000 ] - [ 0.0003053800000000, 0.0000000000000000, -0.0001546200000000 ] - [ 0.0002832500000000, 0.0000000000000000, -0.0017179300000000 ] - [ 0.0001218000000000, 0.0000000000000000, -0.0003418400000000 ] - [ 0.0053247800000000, -0.0072214300000000, -0.0016216000000000 ] - [ -0.0001543800000000, 0.0003575000000000, 0.0003988400000000 ] - [ 0.0053247800000000, 0.0072214300000000, -0.0016216000000000 ] - [ -0.0001543800000000, -0.0003575000000000, 0.0003988400000000 ] - [ -0.0004099800000000, 0.0003448700000000, -0.0012182900000000 ] - [ -0.0001875700000000, 0.0000162900000000, -0.0003322800000000 ] - [ -0.0004099800000000, -0.0003448700000000, -0.0012182900000000 ] - [ -0.0001875700000000, -0.0000162900000000, -0.0003322800000000 ] - [ 0.0012656300000000, -0.0005910500000000, -0.0003292700000000 ] - [ -0.0008006500000000, -0.0001038800000000, 0.0002539500000000 ] - [ 0.0012656300000000, 0.0005910500000000, -0.0003292700000000 ] - [ -0.0008006500000000, 0.0001038800000000, 0.0002539500000000 ] - [ -0.0016322900000000, 0.0044594500000000, -0.0027799700000000 ] - [ 0.0004747600000000, 0.0000794300000000, -0.0001578600000000 ] - [ -0.0016322900000000, -0.0044594500000000, -0.0027799700000000 ] - [ 0.0004747600000000, -0.0000794300000000, -0.0001578600000000 ] - [ 0.0007227600000000, -0.0002343700000000, 0.0002169900000000 ] - [ 0.0009149900000000, 0.0028079600000000, 0.0041953100000000 ] - [ 0.0007227600000000, 0.0002343700000000, 0.0002169900000000 ] - [ 0.0009149900000000, -0.0028079600000000, 0.0041953100000000 ] - [ -0.0000274500000000, 0.0002364500000000, -0.0008322600000000 ] - [ 0.0003396500000000, -0.0000963500000000, -0.0004541600000000 ] - [ -0.0000274500000000, -0.0002364500000000, -0.0008322600000000 ] - [ 0.0003396500000000, 0.0000963500000000, -0.0004541600000000 ] - [ -0.0020804100000000, 0.0000000000000000, 0.0012316700000000 ] - [ 0.0046999400000000, 0.0000000000000000, 0.0029616400000000 ] - [ -0.0013984300000000, 0.0000000000000000, 0.0008669100000000 ] - [ 0.0028411400000000, 0.0000000000000000, 0.0013857400000000 ] - [ 0.0079093400000000, 0.0000000000000000, -0.0121633100000000 ] - [ -0.0031812800000000, 0.0000000000000000, 0.0005858400000000 ] - [ 0.0046715600000000, 0.0000000000000000, -0.0024393900000000 ] - [ -0.0028961000000000, 0.0000000000000000, 0.0001296800000000 ] - [ -0.0025003300000000, 0.0000000000000000, -0.0027306000000000 ] - [ 0.0104893500000000, 0.0000000000000000, -0.0060255100000000 ] - [ -0.0024848900000000, 0.0000000000000000, -0.0020914700000000 ] - [ 0.0010705800000000, 0.0000000000000000, -0.0050574300000000 ] - [ 0.0003473000000000, 0.0000000000000000, 0.0008251800000000 ] - [ -0.0013245400000000, 0.0000000000000000, 0.0035651400000000 ] - [ 0.0003790600000000, 0.0000000000000000, 0.0004746800000000 ] - [ -0.0019940800000000, 0.0000000000000000, 0.0027093100000000 ] - [ 0.0147329200000000, 0.0000000000000000, -0.0105481500000000 ] - [ -0.0004817300000000, 0.0000000000000000, -0.0012550400000000 ] - [ 0.0013385700000000, 0.0000000000000000, -0.0007653200000000 ] - [ -0.0001088700000000, 0.0000000000000000, -0.0010458600000000 ] - [ -0.0031002200000000, 0.0000000000000000, 0.0061961900000000 ] - [ 0.0010678400000000, 0.0000000000000000, 0.0002882100000000 ] - [ -0.0020643600000000, 0.0000000000000000, 0.0040566600000000 ] - [ 0.0005265500000000, 0.0000000000000000, 0.0004593900000000 ] - [ 0.0040487100000000, 0.0021491300000000, -0.0120118200000000 ] - [ -0.0030385300000000, -0.0013688600000000, -0.0016296900000000 ] - [ 0.0040487100000000, -0.0021491300000000, -0.0120118200000000 ] - [ -0.0030385300000000, 0.0013688600000000, -0.0016296900000000 ] - [ -0.0005580100000000, -0.0003292200000000, 0.0019821200000000 ] - [ 0.0017641400000000, 0.0000972900000000, 0.0018299000000000 ] - [ -0.0005580100000000, 0.0003292200000000, 0.0019821200000000 ] - [ 0.0017641400000000, -0.0000972900000000, 0.0018299000000000 ] - [ -0.0032676400000000, 0.0020970600000000, 0.0050141500000000 ] - [ 0.0014267200000000, 0.0001122800000000, 0.0004992600000000 ] - [ -0.0032676400000000, -0.0020970600000000, 0.0050141500000000 ] - [ 0.0014267200000000, -0.0001122800000000, 0.0004992600000000 ] - [ 0.0042536600000000, 0.0008952600000000, -0.0124919500000000 ] - [ -0.0011178800000000, 0.0000378500000000, 0.0003484800000000 ] - [ 0.0042536600000000, -0.0008952600000000, -0.0124919500000000 ] - [ -0.0011178800000000, -0.0000378500000000, 0.0003484800000000 ] - [ -0.0015902600000000, 0.0002098200000000, -0.0002982600000000 ] - [ 0.0031627900000000, -0.0026421600000000, -0.0119370600000000 ] - [ -0.0015902600000000, -0.0002098200000000, -0.0002982600000000 ] - [ 0.0031627900000000, 0.0026421600000000, -0.0119370600000000 ] - [ 0.0018664100000000, -0.0007355000000000, 0.0020709400000000 ] - [ -0.0017021300000000, -0.0001388100000000, 0.0037644400000000 ] - [ 0.0018664100000000, 0.0007355000000000, 0.0020709400000000 ] - [ -0.0017021300000000, 0.0001388100000000, 0.0037644400000000 ]- atom: 17 displacement: [ 0.0099999294242568, 0.0000000000000000, -0.0000375700663103 ] forces: - [ 0.0011835300000000, 0.0000000000000000, -0.0009984000000000 ] - [ 0.0016677500000000, 0.0000000000000000, 0.0045468900000000 ] - [ 0.0008419200000000, 0.0000000000000000, -0.0004741200000000 ] - [ 0.0010786100000000, 0.0000000000000000, 0.0008779400000000 ] - [ 0.0009770400000000, 0.0000000000000000, 0.0041566800000000 ] - [ 0.0004125300000000, 0.0000000000000000, -0.0003242700000000 ] - [ -0.0001073000000000, 0.0000000000000000, 0.0007828300000000 ] - [ 0.0007937700000000, 0.0000000000000000, -0.0002577600000000 ] - [ 0.0012563400000000, -0.0028689200000000, -0.0053950800000000 ] - [ 0.0005820300000000, 0.0003495200000000, 0.0005671100000000 ] - [ 0.0012563400000000, 0.0028689200000000, -0.0053950800000000 ] - [ 0.0005820300000000, -0.0003495200000000, 0.0005671100000000 ] - [ -0.0009569800000000, 0.0004224600000000, -0.0000210100000000 ] - [ 0.0000361900000000, -0.0000890200000000, 0.0002869900000000 ] - [ -0.0009569800000000, -0.0004224600000000, -0.0000210100000000 ] - [ 0.0000361900000000, 0.0000890200000000, 0.0002869900000000 ] - [ -0.0295593300000000, 0.0000000000000000, 0.0819431000000000 ] - [ 0.0004535300000000, 0.0000000000000000, 0.0001498100000000 ] - [ -0.0000164700000000, 0.0000000000000000, -0.0001684700000000 ] - [ 0.0003512100000000, 0.0000000000000000, 0.0001495400000000 ] - [ 0.0002816200000000, 0.0000000000000000, 0.0001618800000000 ] - [ 0.0002136100000000, 0.0000000000000000, 0.0001574000000000 ] - [ 0.0003051900000000, 0.0000000000000000, 0.0001246800000000 ] - [ 0.0002530900000000, 0.0000000000000000, 0.0001597100000000 ] - [ 0.0007060200000000, 0.0000000000000000, -0.0010612500000000 ] - [ 0.0001523400000000, 0.0000000000000000, -0.0000802900000000 ] - [ -0.0001638100000000, 0.0000000000000000, -0.0001268700000000 ] - [ 0.0001282300000000, 0.0000000000000000, -0.0001480100000000 ] - [ -0.0000987500000000, 0.0000000000000000, 0.0004397400000000 ] - [ 0.0000126800000000, 0.0000000000000000, -0.0001404700000000 ] - [ -0.0000257000000000, 0.0000000000000000, -0.0001668400000000 ] - [ 0.0000163500000000, 0.0000000000000000, -0.0001019400000000 ] - [ 0.0013372000000000, 0.0000000000000000, 0.0003518300000000 ] - [ -0.0003828000000000, 0.0000000000000000, -0.0006237700000000 ] - [ -0.0001327800000000, 0.0000000000000000, -0.0002384900000000 ] - [ -0.0000775500000000, 0.0000000000000000, -0.0001515800000000 ] - [ -0.0001015100000000, 0.0000000000000000, -0.0001413000000000 ] - [ -0.0001626500000000, 0.0000000000000000, -0.0000868000000000 ] - [ -0.0001080300000000, 0.0000000000000000, -0.0001745300000000 ] - [ -0.0001297100000000, 0.0000000000000000, -0.0000513100000000 ] - [ -0.0001733400000000, 0.0002913000000000, -0.0002242700000000 ] - [ -0.0001469400000000, -0.0001517300000000, -0.0000902200000000 ] - [ -0.0001733400000000, -0.0002913000000000, -0.0002242700000000 ] - [ -0.0001469400000000, 0.0001517300000000, -0.0000902200000000 ] - [ -0.0001798800000000, 0.0000023700000000, -0.0000736900000000 ] - [ -0.0003142200000000, 0.0000041900000000, -0.0001032000000000 ] - [ -0.0001798800000000, -0.0000023700000000, -0.0000736900000000 ] - [ -0.0003142200000000, -0.0000041900000000, -0.0001032000000000 ] - [ -0.0002600100000000, 0.0018338900000000, 0.0005276200000000 ] - [ 0.0001028100000000, -0.0000520600000000, 0.0001032400000000 ] - [ -0.0002600100000000, -0.0018338900000000, 0.0005276200000000 ] - [ 0.0001028100000000, 0.0000520600000000, 0.0001032400000000 ] - [ -0.0000207200000000, 0.0000041100000000, 0.0001162800000000 ] - [ -0.0000246000000000, -0.0000153300000000, 0.0001504300000000 ] - [ -0.0000207200000000, -0.0000041100000000, 0.0001162800000000 ] - [ -0.0000246000000000, 0.0000153300000000, 0.0001504300000000 ] - [ -0.0004218400000000, 0.0003165300000000, -0.0000736200000000 ] - [ 0.0001672300000000, -0.0000272300000000, 0.0001240700000000 ] - [ -0.0004218400000000, -0.0003165300000000, -0.0000736200000000 ] - [ 0.0001672300000000, 0.0000272300000000, 0.0001240700000000 ] - [ 0.0001093900000000, 0.0000879600000000, 0.0001214300000000 ] - [ 0.0000894000000000, -0.0000309300000000, 0.0002537900000000 ] - [ 0.0001093900000000, -0.0000879600000000, 0.0001214300000000 ] - [ 0.0000894000000000, 0.0000309300000000, 0.0002537900000000 ] - [ 0.0239418900000000, 0.0000000000000000, -0.0762723400000000 ] - [ -0.0004980200000000, 0.0000000000000000, 0.0001660200000000 ] - [ 0.0006479500000000, 0.0000000000000000, 0.0006723400000000 ] - [ -0.0003701300000000, 0.0000000000000000, 0.0002058800000000 ] - [ 0.0000191000000000, 0.0000000000000000, 0.0003642400000000 ] - [ -0.0002630700000000, 0.0000000000000000, -0.0000684800000000 ] - [ 0.0000082500000000, 0.0000000000000000, 0.0003200900000000 ] - [ -0.0002393600000000, 0.0000000000000000, -0.0000027900000000 ] - [ 0.0005289300000000, 0.0000000000000000, 0.0003995700000000 ] - [ -0.0004025600000000, 0.0000000000000000, -0.0003463400000000 ] - [ 0.0005602200000000, 0.0000000000000000, -0.0008606000000000 ] - [ -0.0003987800000000, 0.0000000000000000, -0.0003363000000000 ] - [ 0.0017045100000000, 0.0000000000000000, -0.0010629900000000 ] - [ 0.0001630800000000, 0.0000000000000000, -0.0008727400000000 ] - [ -0.0002706700000000, 0.0000000000000000, -0.0000529100000000 ] - [ -0.0001681600000000, 0.0000000000000000, -0.0007128600000000 ] - [ -0.0008164000000000, 0.0000000000000000, -0.0004474600000000 ] - [ -0.0014877000000000, 0.0000000000000000, 0.0005482400000000 ] - [ 0.0000092500000000, 0.0000000000000000, -0.0000468000000000 ] - [ 0.0000889100000000, 0.0000000000000000, 0.0002567200000000 ] - [ 0.0000197400000000, 0.0000000000000000, -0.0001891400000000 ] - [ 0.0002589200000000, 0.0000000000000000, -0.0002070400000000 ] - [ 0.0001371600000000, 0.0000000000000000, -0.0003807100000000 ] - [ 0.0002915200000000, 0.0000000000000000, -0.0002969700000000 ] - [ -0.0000129300000000, -0.0003032100000000, 0.0000765200000000 ] - [ -0.0003987900000000, 0.0001295400000000, -0.0004941400000000 ] - [ -0.0000129300000000, 0.0003032100000000, 0.0000765200000000 ] - [ -0.0003987900000000, -0.0001295400000000, -0.0004941400000000 ] - [ -0.0001173000000000, -0.0000879100000000, -0.0001376100000000 ] - [ -0.0001030400000000, -0.0000317400000000, -0.0003669300000000 ] - [ -0.0001173000000000, 0.0000879100000000, -0.0001376100000000 ] - [ -0.0001030400000000, 0.0000317400000000, -0.0003669300000000 ] - [ -0.0001467800000000, -0.0011767800000000, -0.0009073800000000 ] - [ -0.0002243300000000, 0.0001016600000000, 0.0007279100000000 ] - [ -0.0001467800000000, 0.0011767800000000, -0.0009073800000000 ] - [ -0.0002243300000000, -0.0001016600000000, 0.0007279100000000 ] - [ -0.0001314700000000, -0.0000182500000000, 0.0005369400000000 ] - [ 0.0004024600000000, -0.0000135300000000, 0.0000049400000000 ] - [ -0.0001314700000000, 0.0000182500000000, 0.0005369400000000 ] - [ 0.0004024600000000, 0.0000135300000000, 0.0000049400000000 ] - [ -0.0001599200000000, 0.0029783800000000, -0.0009410100000000 ] - [ -0.0004351800000000, -0.0000634200000000, 0.0003331800000000 ] - [ -0.0001599200000000, -0.0029783800000000, -0.0009410100000000 ] - [ -0.0004351800000000, 0.0000634200000000, 0.0003331800000000 ] - [ -0.0001580700000000, -0.0001178100000000, 0.0002460100000000 ] - [ -0.0001417000000000, 0.0005490200000000, 0.0000206000000000 ] - [ -0.0001580700000000, 0.0001178100000000, 0.0002460100000000 ] - [ -0.0001417000000000, -0.0005490200000000, 0.0000206000000000 ]- atom: 17 displacement: [ -0.0099999294242568, 0.0000000000000000, 0.0000375700663103 ] forces: - [ -0.0002563800000000, 0.0000000000000000, 0.0007484300000000 ] - [ -0.0007094700000000, 0.0000000000000000, -0.0048028000000000 ] - [ 0.0000724200000000, 0.0000000000000000, 0.0002204700000000 ] - [ -0.0001317100000000, 0.0000000000000000, -0.0011094600000000 ] - [ -0.0000836100000000, 0.0000000000000000, -0.0043938100000000 ] - [ 0.0005038900000000, 0.0000000000000000, 0.0000841200000000 ] - [ 0.0010246200000000, 0.0000000000000000, -0.0010327700000000 ] - [ 0.0001252500000000, 0.0000000000000000, 0.0000131900000000 ] - [ -0.0021484700000000, 0.0029441700000000, 0.0056560200000000 ] - [ -0.0015075500000000, -0.0003631900000000, -0.0003102200000000 ] - [ -0.0021484700000000, -0.0029441700000000, 0.0056560200000000 ] - [ -0.0015075500000000, 0.0003631900000000, -0.0003102200000000 ] - [ 0.0000337100000000, -0.0004274000000000, 0.0002762100000000 ] - [ -0.0009552400000000, 0.0000741000000000, -0.0000377000000000 ] - [ 0.0000337100000000, 0.0004274000000000, 0.0002762100000000 ] - [ -0.0009552400000000, -0.0000741000000000, -0.0000377000000000 ] - [ 0.0281280000000000, 0.0000000000000000, -0.0785556900000000 ] - [ 0.0001234600000000, 0.0000000000000000, 0.0001244500000000 ] - [ 0.0005920100000000, 0.0000000000000000, 0.0004426100000000 ] - [ 0.0002281400000000, 0.0000000000000000, 0.0001135400000000 ] - [ 0.0002961900000000, 0.0000000000000000, 0.0001127900000000 ] - [ 0.0003637400000000, 0.0000000000000000, 0.0001223600000000 ] - [ 0.0002722300000000, 0.0000000000000000, 0.0001515400000000 ] - [ 0.0003253400000000, 0.0000000000000000, 0.0001120200000000 ] - [ -0.0006571100000000, 0.0000000000000000, 0.0008105900000000 ] - [ -0.0001034500000000, 0.0000000000000000, -0.0001928300000000 ] - [ 0.0002208600000000, 0.0000000000000000, -0.0001346800000000 ] - [ -0.0000613800000000, 0.0000000000000000, -0.0001085100000000 ] - [ 0.0001680600000000, 0.0000000000000000, -0.0007025400000000 ] - [ 0.0000370500000000, 0.0000000000000000, -0.0001283600000000 ] - [ 0.0000904400000000, 0.0000000000000000, -0.0000927000000000 ] - [ 0.0000419500000000, 0.0000000000000000, -0.0001595100000000 ] - [ -0.0015433500000000, 0.0000000000000000, -0.0006255500000000 ] - [ 0.0001624200000000, 0.0000000000000000, 0.0003604900000000 ] - [ -0.0001030700000000, 0.0000000000000000, -0.0000303700000000 ] - [ -0.0001529800000000, 0.0000000000000000, -0.0001175200000000 ] - [ -0.0001233600000000, 0.0000000000000000, -0.0001308400000000 ] - [ -0.0000563900000000, 0.0000000000000000, -0.0001855500000000 ] - [ -0.0001201400000000, 0.0000000000000000, -0.0000964600000000 ] - [ -0.0000900700000000, 0.0000000000000000, -0.0002218500000000 ] - [ -0.0004085500000000, -0.0002903500000000, -0.0000499600000000 ] - [ -0.0004325800000000, 0.0001526400000000, -0.0001851000000000 ] - [ -0.0004085500000000, 0.0002903500000000, -0.0000499600000000 ] - [ -0.0004325800000000, -0.0001526400000000, -0.0001851000000000 ] - [ -0.0003992800000000, 0.0000004900000000, -0.0001956700000000 ] - [ -0.0002650300000000, -0.0000041300000000, -0.0001671700000000 ] - [ -0.0003992800000000, -0.0000004900000000, -0.0001956700000000 ] - [ -0.0002650300000000, 0.0000041300000000, -0.0001671700000000 ] - [ 0.0001843300000000, -0.0018330300000000, -0.0002761200000000 ] - [ -0.0001644200000000, 0.0000528700000000, 0.0001582300000000 ] - [ 0.0001843300000000, 0.0018330300000000, -0.0002761200000000 ] - [ -0.0001644200000000, -0.0000528700000000, 0.0001582300000000 ] - [ -0.0000437200000000, -0.0000043300000000, 0.0001430700000000 ] - [ -0.0000403000000000, 0.0000150800000000, 0.0001073800000000 ] - [ -0.0000437200000000, 0.0000043300000000, 0.0001430700000000 ] - [ -0.0000403000000000, -0.0000150800000000, 0.0001073800000000 ] - [ 0.0006313800000000, -0.0003487700000000, 0.0003759400000000 ] - [ 0.0000501900000000, 0.0000265300000000, 0.0001493000000000 ] - [ 0.0006313800000000, 0.0003487700000000, 0.0003759400000000 ] - [ 0.0000501900000000, -0.0000265300000000, 0.0001493000000000 ] - [ 0.0001108300000000, -0.0000880500000000, 0.0001524000000000 ] - [ 0.0001310400000000, 0.0000307300000000, 0.0000187500000000 ] - [ 0.0001108300000000, 0.0000880500000000, 0.0001524000000000 ] - [ 0.0001310400000000, -0.0000307300000000, 0.0000187500000000 ] - [ -0.0219110500000000, 0.0000000000000000, 0.0736048000000000 ] - [ 0.0004166300000000, 0.0000000000000000, 0.0003050800000000 ] - [ -0.0007377700000000, 0.0000000000000000, -0.0001905500000000 ] - [ 0.0002887900000000, 0.0000000000000000, 0.0002891200000000 ] - [ -0.0000983600000000, 0.0000000000000000, 0.0001193100000000 ] - [ 0.0001711700000000, 0.0000000000000000, 0.0005488100000000 ] - [ -0.0000865200000000, 0.0000000000000000, 0.0001627900000000 ] - [ 0.0001506900000000, 0.0000000000000000, 0.0004911300000000 ] - [ -0.0006884200000000, 0.0000000000000000, -0.0012298400000000 ] - [ 0.0002641400000000, 0.0000000000000000, -0.0004322800000000 ] - [ -0.0007104700000000, 0.0000000000000000, 0.0000758900000000 ] - [ 0.0002240700000000, 0.0000000000000000, -0.0004748200000000 ] - [ -0.0018660500000000, 0.0000000000000000, 0.0002575300000000 ] - [ -0.0003160200000000, 0.0000000000000000, 0.0000849500000000 ] - [ 0.0001243900000000, 0.0000000000000000, -0.0007506000000000 ] - [ 0.0000030400000000, 0.0000000000000000, -0.0000799500000000 ] - [ 0.0011781300000000, 0.0000000000000000, 0.0000284800000000 ] - [ 0.0018733900000000, 0.0000000000000000, -0.0009677000000000 ] - [ 0.0003746600000000, 0.0000000000000000, -0.0003792100000000 ] - [ 0.0002810400000000, 0.0000000000000000, -0.0006648400000000 ] - [ 0.0003510600000000, 0.0000000000000000, -0.0002328600000000 ] - [ 0.0000990700000000, 0.0000000000000000, -0.0002189200000000 ] - [ 0.0002401100000000, 0.0000000000000000, -0.0000500600000000 ] - [ 0.0000947800000000, 0.0000000000000000, -0.0001383700000000 ] - [ 0.0001000300000000, 0.0003053200000000, -0.0005633600000000 ] - [ 0.0004737000000000, -0.0001404600000000, 0.0000074700000000 ] - [ 0.0001000300000000, -0.0003053200000000, -0.0005633600000000 ] - [ 0.0004737000000000, 0.0001404600000000, 0.0000074700000000 ] - [ 0.0002002700000000, 0.0000979400000000, -0.0003398900000000 ] - [ 0.0001820400000000, 0.0000281900000000, -0.0001154400000000 ] - [ 0.0002002700000000, -0.0000979400000000, -0.0003398900000000 ] - [ 0.0001820400000000, -0.0000281900000000, -0.0001154400000000 ] - [ 0.0003106500000000, 0.0011663000000000, 0.0017097300000000 ] - [ 0.0003806500000000, -0.0001065400000000, 0.0000609300000000 ] - [ 0.0003106500000000, -0.0011663000000000, 0.0017097300000000 ] - [ 0.0003806500000000, 0.0001065400000000, 0.0000609300000000 ] - [ 0.0002903400000000, 0.0000132800000000, 0.0002594100000000 ] - [ -0.0002450300000000, 0.0000093100000000, 0.0007923300000000 ] - [ 0.0002903400000000, -0.0000132800000000, 0.0002594100000000 ] - [ -0.0002450300000000, -0.0000093100000000, 0.0007923300000000 ] - [ -0.0002591200000000, -0.0029424000000000, 0.0013402000000000 ] - [ 0.0000672500000000, 0.0000562100000000, 0.0000913000000000 ] - [ -0.0002591200000000, 0.0029424000000000, 0.0013402000000000 ] - [ 0.0000672500000000, -0.0000562100000000, 0.0000913000000000 ] - [ -0.0002120700000000, 0.0001169900000000, 0.0001722400000000 ] - [ -0.0002170900000000, -0.0005570400000000, 0.0003934100000000 ] - [ -0.0002120700000000, -0.0001169900000000, 0.0001722400000000 ] - [ -0.0002170900000000, 0.0005570400000000, 0.0003934100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004550000000000, -0.0002221400000000, -0.0001208500000000 ] - [ 0.0004750100000000, -0.0038532900000000, -0.0001098100000000 ] - [ 0.0004601300000000, 0.0002175400000000, -0.0001255100000000 ] - [ 0.0004534400000000, 0.0034001000000000, -0.0001362000000000 ] - [ 0.0004550500000000, 0.0007999200000000, -0.0001281800000000 ] - [ 0.0004597400000000, -0.0000556600000000, -0.0001218300000000 ] - [ 0.0004603300000000, 0.0004967800000000, -0.0001198000000000 ] - [ 0.0004563800000000, 0.0000549300000000, -0.0001221700000000 ] - [ -0.0048973600000000, 0.0023572300000000, 0.0059827600000000 ] - [ 0.0001335900000000, -0.0000192400000000, 0.0000510500000000 ] - [ 0.0039336000000000, 0.0024024300000000, -0.0057034100000000 ] - [ -0.0010552500000000, -0.0000048600000000, 0.0001982700000000 ] - [ -0.0003519300000000, 0.0000017300000000, -0.0002106500000000 ] - [ -0.0005411600000000, -0.0000052400000000, 0.0000588600000000 ] - [ -0.0005605300000000, 0.0000103900000000, 0.0004576400000000 ] - [ -0.0003821100000000, -0.0000020200000000, 0.0001860700000000 ] - [ -0.0001092200000000, -0.0082401500000000, 0.0022812200000000 ] - [ 0.0002900300000000, -0.0000121900000000, 0.0001335800000000 ] - [ 0.0002915300000000, 0.0011683600000000, 0.0001329000000000 ] - [ 0.0002894300000000, 0.0000094900000000, 0.0001374000000000 ] - [ 0.0002905700000000, 0.0000154800000000, 0.0001345900000000 ] - [ 0.0002896800000000, -0.0000193500000000, 0.0001350200000000 ] - [ 0.0002903900000000, -0.0000162500000000, 0.0001336700000000 ] - [ 0.0002903000000000, 0.0000313200000000, 0.0001342800000000 ] - [ 0.0000203400000000, -0.0006613000000000, -0.0001213400000000 ] - [ 0.0000320100000000, -0.0000314300000000, -0.0001273500000000 ] - [ 0.0000341900000000, 0.0002942200000000, -0.0001276200000000 ] - [ 0.0000313900000000, 0.0000346500000000, -0.0001279900000000 ] - [ 0.0000317600000000, 0.0001516800000000, -0.0001339400000000 ] - [ 0.0000335300000000, 0.0000264900000000, -0.0001267300000000 ] - [ 0.0000320700000000, -0.0001182800000000, -0.0001278900000000 ] - [ 0.0000326600000000, -0.0000405800000000, -0.0001271500000000 ] - [ -0.0001231300000000, -0.0006597300000000, -0.0001395400000000 ] - [ -0.0001134700000000, 0.0001519200000000, -0.0001388200000000 ] - [ -0.0001107900000000, 0.0002939500000000, -0.0001367200000000 ] - [ -0.0001103500000000, -0.0001183900000000, -0.0001377100000000 ] - [ -0.0001104900000000, 0.0000264600000000, -0.0001370800000000 ] - [ -0.0001146200000000, -0.0000314800000000, -0.0001356400000000 ] - [ -0.0001133500000000, -0.0000405700000000, -0.0001360600000000 ] - [ -0.0001127400000000, 0.0000346500000000, -0.0001368100000000 ] - [ -0.0000002200000000, 0.0000734200000000, -0.0001323200000000 ] - [ -0.0004435600000000, -0.0000052200000000, -0.0000989800000000 ] - [ -0.0005811400000000, 0.0000771600000000, -0.0001390400000000 ] - [ -0.0001392800000000, -0.0000035400000000, -0.0001699700000000 ] - [ -0.0002890400000000, 0.0003395800000000, -0.0000536000000000 ] - [ -0.0002863900000000, 0.0000007600000000, -0.0001455300000000 ] - [ -0.0002901100000000, 0.0003409700000000, -0.0002166000000000 ] - [ -0.0002947100000000, 0.0000010200000000, -0.0001265400000000 ] - [ 0.0008804000000000, 0.0017822200000000, 0.0010246300000000 ] - [ -0.0000110700000000, -0.0000036100000000, 0.0001043600000000 ] - [ -0.0009209000000000, 0.0017798800000000, -0.0007689200000000 ] - [ -0.0000528100000000, -0.0000033700000000, 0.0001517300000000 ] - [ -0.0000164200000000, 0.0000004300000000, 0.0001068600000000 ] - [ -0.0000642600000000, 0.0000010000000000, 0.0002120100000000 ] - [ -0.0000463900000000, 0.0000006700000000, 0.0001513800000000 ] - [ 0.0000018600000000, 0.0000009300000000, 0.0000470100000000 ] - [ 0.0006276900000000, 0.0017839500000000, -0.0022963700000000 ] - [ 0.0001057000000000, 0.0000005700000000, 0.0001355900000000 ] - [ -0.0003924400000000, 0.0017816300000000, 0.0025416900000000 ] - [ 0.0001197700000000, 0.0000005200000000, 0.0001373700000000 ] - [ 0.0001319200000000, 0.0000003600000000, 0.0001429400000000 ] - [ 0.0001484400000000, -0.0000038700000000, 0.0001761500000000 ] - [ 0.0000933500000000, 0.0000015600000000, 0.0001311000000000 ] - [ 0.0000747600000000, -0.0000030900000000, 0.0000975900000000 ] - [ 0.0003720500000000, 0.0047942200000000, -0.0019575200000000 ] - [ -0.0000262700000000, 0.0001023500000000, 0.0002277700000000 ] - [ -0.0000287300000000, -0.0017764300000000, 0.0002215200000000 ] - [ -0.0000264100000000, -0.0000954600000000, 0.0002275900000000 ] - [ -0.0000272200000000, 0.0000188500000000, 0.0002266000000000 ] - [ -0.0000258900000000, 0.0000557400000000, 0.0002278300000000 ] - [ -0.0000273100000000, -0.0000182700000000, 0.0002264100000000 ] - [ -0.0000253500000000, -0.0000424300000000, 0.0002295600000000 ] - [ -0.0000701400000000, 0.0012289800000000, -0.0003927100000000 ] - [ -0.0000699300000000, 0.0000493500000000, -0.0003762900000000 ] - [ -0.0000747300000000, -0.0009128500000000, -0.0003721400000000 ] - [ -0.0000699300000000, -0.0000509500000000, -0.0003761600000000 ] - [ -0.0000818600000000, 0.0002740900000000, -0.0003737700000000 ] - [ -0.0000663400000000, 0.0001484300000000, -0.0003771100000000 ] - [ -0.0000701300000000, -0.0004390200000000, -0.0003805400000000 ] - [ -0.0000703500000000, -0.0001723700000000, -0.0003755600000000 ] - [ 0.0001660600000000, 0.0004510700000000, -0.0002128500000000 ] - [ 0.0001566900000000, 0.0004869500000000, -0.0002128500000000 ] - [ 0.0001608200000000, -0.0003282900000000, -0.0002153300000000 ] - [ 0.0001652900000000, -0.0003658800000000, -0.0002141400000000 ] - [ 0.0001611300000000, -0.0000802000000000, -0.0002124200000000 ] - [ 0.0001598900000000, 0.0000356200000000, -0.0002154200000000 ] - [ 0.0001614700000000, 0.0001582000000000, -0.0002150600000000 ] - [ 0.0001600300000000, -0.0000362100000000, -0.0002144700000000 ] - [ -0.0002582800000000, -0.0000419600000000, -0.0000869700000000 ] - [ 0.0002544500000000, -0.0000177300000000, -0.0000188500000000 ] - [ 0.0003119900000000, -0.0000467700000000, -0.0003684400000000 ] - [ -0.0001940900000000, -0.0000220200000000, -0.0004303100000000 ] - [ -0.0000990400000000, 0.0006880400000000, 0.0007562100000000 ] - [ 0.0000138500000000, -0.0000030500000000, -0.0002547300000000 ] - [ 0.0001486600000000, 0.0006696400000000, -0.0012162400000000 ] - [ 0.0000417700000000, -0.0000040100000000, -0.0002007300000000 ] - [ -0.0004721300000000, -0.0008012700000000, -0.0004122400000000 ] - [ 0.0002130900000000, -0.0000017300000000, 0.0004219400000000 ] - [ 0.0006026300000000, -0.0008153200000000, 0.0011683400000000 ] - [ -0.0000630700000000, -0.0000051500000000, 0.0003291900000000 ] - [ 0.0000530000000000, 0.0000001600000000, 0.0004074800000000 ] - [ 0.0002387300000000, -0.0000191800000000, 0.0005430000000000 ] - [ 0.0000898900000000, -0.0000007300000000, 0.0003460600000000 ] - [ -0.0001003500000000, -0.0000233000000000, 0.0002170500000000 ] - [ 0.0040052700000000, -0.0043154800000000, 0.0039686000000000 ] - [ -0.0001742900000000, 0.0000013300000000, 0.0002483400000000 ] - [ -0.0042906500000000, -0.0043305000000000, -0.0035103500000000 ] - [ -0.0001474500000000, 0.0000001300000000, 0.0001824600000000 ] - [ -0.0001828100000000, 0.0000006900000000, 0.0002174200000000 ] - [ -0.0001367800000000, -0.0000800300000000, 0.0000780200000000 ] - [ -0.0001410900000000, -0.0000008800000000, 0.0002121000000000 ] - [ -0.0001869300000000, -0.0000878600000000, 0.0003566700000000 ]- atom: 17 displacement: [ -0.0049679261825285, 0.0000000000000000, 0.0086786928419520 ] forces: - [ -0.0001070700000000, 0.0000000000000000, -0.0001131900000000 ] - [ 0.0030245700000000, 0.0000000000000000, -0.0003412400000000 ] - [ 0.0000948600000000, 0.0000000000000000, -0.0002520700000000 ] - [ 0.0010216000000000, 0.0000000000000000, 0.0000198000000000 ] - [ -0.0000935100000000, 0.0000000000000000, 0.0009350900000000 ] - [ 0.0004439300000000, 0.0000000000000000, 0.0003649400000000 ] - [ 0.0004803800000000, 0.0000000000000000, 0.0003319700000000 ] - [ 0.0002145300000000, 0.0000000000000000, 0.0002812300000000 ] - [ -0.0037399400000000, 0.0038200900000000, 0.0029674800000000 ] - [ -0.0002082800000000, -0.0001070000000000, -0.0001905000000000 ] - [ -0.0037399400000000, -0.0038200900000000, 0.0029674800000000 ] - [ -0.0002082800000000, 0.0001070000000000, -0.0001905000000000 ] - [ -0.0007277800000000, -0.0007749500000000, 0.0009683500000000 ] - [ -0.0004551700000000, 0.0000275800000000, 0.0003809300000000 ] - [ -0.0007277800000000, 0.0007749500000000, 0.0009683500000000 ] - [ -0.0004551700000000, -0.0000275800000000, 0.0003809300000000 ] - [ 0.0836398500000000, 0.0000000000000000, -0.4477266900000000 ] - [ 0.0002168100000000, 0.0000000000000000, 0.0000984000000000 ] - [ 0.0001737300000000, 0.0000000000000000, -0.0000925700000000 ] - [ 0.0002653800000000, 0.0000000000000000, 0.0001134700000000 ] - [ 0.0003115300000000, 0.0000000000000000, 0.0001614700000000 ] - [ 0.0003411400000000, 0.0000000000000000, 0.0001968500000000 ] - [ 0.0002676100000000, 0.0000000000000000, 0.0001833100000000 ] - [ 0.0003249600000000, 0.0000000000000000, 0.0001911500000000 ] - [ -0.0013884600000000, 0.0000000000000000, 0.0007141300000000 ] - [ 0.0000128600000000, 0.0000000000000000, -0.0002059700000000 ] - [ 0.0000158100000000, 0.0000000000000000, -0.0001652900000000 ] - [ 0.0000439500000000, 0.0000000000000000, -0.0001443900000000 ] - [ 0.0001098400000000, 0.0000000000000000, -0.0004032800000000 ] - [ 0.0000568000000000, 0.0000000000000000, -0.0001066600000000 ] - [ 0.0000371900000000, 0.0000000000000000, -0.0000909100000000 ] - [ 0.0000503400000000, 0.0000000000000000, -0.0001181200000000 ] - [ -0.0001218600000000, 0.0000000000000000, -0.0006663700000000 ] - [ 0.0000790200000000, 0.0000000000000000, 0.0002524400000000 ] - [ -0.0000816600000000, 0.0000000000000000, -0.0002602600000000 ] - [ -0.0001458700000000, 0.0000000000000000, -0.0001826300000000 ] - [ -0.0001372500000000, 0.0000000000000000, -0.0001384600000000 ] - [ -0.0000479900000000, 0.0000000000000000, -0.0000493500000000 ] - [ -0.0001424700000000, 0.0000000000000000, -0.0000982200000000 ] - [ -0.0000939000000000, 0.0000000000000000, -0.0001062000000000 ] - [ -0.0004226200000000, -0.0001429400000000, -0.0002650400000000 ] - [ -0.0003172100000000, 0.0001056700000000, -0.0002135600000000 ] - [ -0.0004226200000000, 0.0001429400000000, -0.0002650400000000 ] - [ -0.0003172100000000, -0.0001056700000000, -0.0002135600000000 ] - [ -0.0002881700000000, 0.0000662900000000, -0.0002147300000000 ] - [ -0.0002465300000000, -0.0000080500000000, -0.0000817800000000 ] - [ -0.0002881700000000, -0.0000662900000000, -0.0002147300000000 ] - [ -0.0002465300000000, 0.0000080500000000, -0.0000817800000000 ] - [ 0.0005457400000000, 0.0005028900000000, -0.0001500200000000 ] - [ -0.0000435400000000, 0.0000384000000000, 0.0001013100000000 ] - [ 0.0005457400000000, -0.0005028900000000, -0.0001500200000000 ] - [ -0.0000435400000000, -0.0000384000000000, 0.0001013100000000 ] - [ -0.0000876000000000, -0.0000078900000000, 0.0001654000000000 ] - [ -0.0000044000000000, 0.0000196600000000, 0.0001466500000000 ] - [ -0.0000876000000000, 0.0000078900000000, 0.0001654000000000 ] - [ -0.0000044000000000, -0.0000196600000000, 0.0001466500000000 ] - [ 0.0000552300000000, -0.0012245000000000, 0.0004438400000000 ] - [ 0.0001070000000000, 0.0000118500000000, 0.0001274800000000 ] - [ 0.0000552300000000, 0.0012245000000000, 0.0004438400000000 ] - [ 0.0001070000000000, -0.0000118500000000, 0.0001274800000000 ] - [ 0.0000808600000000, -0.0000552900000000, 0.0001753300000000 ] - [ 0.0001435300000000, 0.0000094400000000, 0.0001644900000000 ] - [ 0.0000808600000000, 0.0000552900000000, 0.0001753300000000 ] - [ 0.0001435300000000, -0.0000094400000000, 0.0001644900000000 ] - [ -0.0770258400000000, 0.0000000000000000, 0.4382260200000000 ] - [ 0.0000543700000000, 0.0000000000000000, 0.0002460200000000 ] - [ -0.0000554200000000, 0.0000000000000000, 0.0004281500000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0002594000000000 ] - [ 0.0001990100000000, 0.0000000000000000, 0.0000869300000000 ] - [ -0.0002122200000000, 0.0000000000000000, 0.0001066500000000 ] - [ 0.0001743600000000, 0.0000000000000000, 0.0001795000000000 ] - [ -0.0002101300000000, 0.0000000000000000, 0.0001041000000000 ] - [ 0.0002977100000000, 0.0000000000000000, -0.0030336600000000 ] - [ -0.0000032000000000, 0.0000000000000000, -0.0003971800000000 ] - [ -0.0001669800000000, 0.0000000000000000, -0.0003776100000000 ] - [ -0.0000128300000000, 0.0000000000000000, -0.0004176500000000 ] - [ -0.0007487700000000, 0.0000000000000000, -0.0003953600000000 ] - [ -0.0003569000000000, 0.0000000000000000, -0.0003134200000000 ] - [ 0.0002191500000000, 0.0000000000000000, -0.0008487000000000 ] - [ -0.0002470400000000, 0.0000000000000000, -0.0003993300000000 ] - [ 0.0003640000000000, 0.0000000000000000, 0.0002943300000000 ] - [ 0.0014216200000000, 0.0000000000000000, 0.0000794100000000 ] - [ 0.0001525800000000, 0.0000000000000000, 0.0000777700000000 ] - [ 0.0000234300000000, 0.0000000000000000, 0.0003259900000000 ] - [ 0.0003113200000000, 0.0000000000000000, -0.0004852800000000 ] - [ 0.0001361000000000, 0.0000000000000000, -0.0006622600000000 ] - [ 0.0002222700000000, 0.0000000000000000, -0.0003790800000000 ] - [ 0.0001111800000000, 0.0000000000000000, -0.0005044300000000 ] - [ 0.0004566700000000, 0.0002507900000000, -0.0002327800000000 ] - [ -0.0001424600000000, -0.0000592100000000, -0.0001357900000000 ] - [ 0.0004566700000000, -0.0002507900000000, -0.0002327800000000 ] - [ -0.0001424600000000, 0.0000592100000000, -0.0001357900000000 ] - [ 0.0001935000000000, 0.0000896200000000, -0.0003803800000000 ] - [ -0.0000170700000000, 0.0000311400000000, -0.0003466100000000 ] - [ 0.0001935000000000, -0.0000896200000000, -0.0003803800000000 ] - [ -0.0000170700000000, -0.0000311400000000, -0.0003466100000000 ] - [ -0.0007371500000000, -0.0005385600000000, 0.0004624900000000 ] - [ 0.0004130400000000, -0.0000536500000000, 0.0002370800000000 ] - [ -0.0007371500000000, 0.0005385600000000, 0.0004624900000000 ] - [ 0.0004130400000000, 0.0000536500000000, 0.0002370800000000 ] - [ 0.0002399100000000, -0.0000030000000000, 0.0002943900000000 ] - [ -0.0001393000000000, 0.0000751400000000, 0.0003174300000000 ] - [ 0.0002399100000000, 0.0000030000000000, 0.0002943900000000 ] - [ -0.0001393000000000, -0.0000751400000000, 0.0003174300000000 ] - [ -0.0009083000000000, -0.0001916300000000, 0.0026498800000000 ] - [ -0.0001008500000000, 0.0000090300000000, 0.0003436800000000 ] - [ -0.0009083000000000, 0.0001916300000000, 0.0026498800000000 ] - [ -0.0001008500000000, -0.0000090300000000, 0.0003436800000000 ] - [ -0.0001093300000000, 0.0000749600000000, -0.0000681300000000 ] - [ -0.0002969600000000, -0.0002382200000000, -0.0000582500000000 ] - [ -0.0001093300000000, -0.0000749600000000, -0.0000681300000000 ] - [ -0.0002969600000000, 0.0002382200000000, -0.0000582500000000 ]- atom: 17 displacement: [ 0.0049679261825285, 0.0000000000000000, -0.0086786928419520 ] forces: - [ 0.0010481000000000, 0.0000000000000000, -0.0001150600000000 ] - [ -0.0021059100000000, 0.0000000000000000, 0.0001179700000000 ] - [ 0.0008304100000000, 0.0000000000000000, 0.0000018600000000 ] - [ -0.0000910400000000, 0.0000000000000000, -0.0002596600000000 ] - [ 0.0009915000000000, 0.0000000000000000, -0.0012526100000000 ] - [ 0.0004916600000000, 0.0000000000000000, -0.0006232800000000 ] - [ 0.0004625900000000, 0.0000000000000000, -0.0006217500000000 ] - [ 0.0006835900000000, 0.0000000000000000, -0.0005273300000000 ] - [ 0.0028338800000000, -0.0037896800000000, -0.0026989300000000 ] - [ -0.0007301500000000, 0.0001100100000000, 0.0004510700000000 ] - [ 0.0028338800000000, 0.0037896800000000, -0.0026989300000000 ] - [ -0.0007301500000000, -0.0001100100000000, 0.0004510700000000 ] - [ -0.0001782900000000, 0.0008152700000000, -0.0007341000000000 ] - [ -0.0004648300000000, -0.0000669100000000, -0.0001321800000000 ] - [ -0.0001782900000000, -0.0008152700000000, -0.0007341000000000 ] - [ -0.0004648300000000, 0.0000669100000000, -0.0001321800000000 ] - [ -0.0810882100000000, 0.0000000000000000, 0.4181684600000000 ] - [ 0.0003607700000000, 0.0000000000000000, 0.0001690900000000 ] - [ 0.0004070300000000, 0.0000000000000000, 0.0003710900000000 ] - [ 0.0003111400000000, 0.0000000000000000, 0.0001657700000000 ] - [ 0.0002661700000000, 0.0000000000000000, 0.0001120200000000 ] - [ 0.0002343700000000, 0.0000000000000000, 0.0000764400000000 ] - [ 0.0003080000000000, 0.0000000000000000, 0.0000999200000000 ] - [ 0.0002532700000000, 0.0000000000000000, 0.0000782900000000 ] - [ 0.0014755300000000, 0.0000000000000000, -0.0009785300000000 ] - [ 0.0000366300000000, 0.0000000000000000, -0.0000675000000000 ] - [ 0.0000415800000000, 0.0000000000000000, -0.0000998900000000 ] - [ 0.0000240800000000, 0.0000000000000000, -0.0001126800000000 ] - [ -0.0000470100000000, 0.0000000000000000, 0.0001338800000000 ] - [ 0.0000094900000000, 0.0000000000000000, -0.0001520700000000 ] - [ 0.0000382300000000, 0.0000000000000000, -0.0001629300000000 ] - [ 0.0000027600000000, 0.0000000000000000, -0.0001517400000000 ] - [ -0.0001098000000000, 0.0000000000000000, 0.0003949400000000 ] - [ -0.0003084300000000, 0.0000000000000000, -0.0005155800000000 ] - [ -0.0001474000000000, 0.0000000000000000, -0.0000040400000000 ] - [ -0.0000794600000000, 0.0000000000000000, -0.0000864400000000 ] - [ -0.0000718400000000, 0.0000000000000000, -0.0001366400000000 ] - [ -0.0001822900000000, 0.0000000000000000, -0.0002209600000000 ] - [ -0.0000975300000000, 0.0000000000000000, -0.0001658700000000 ] - [ -0.0001171800000000, 0.0000000000000000, -0.0001701300000000 ] - [ -0.0001555500000000, 0.0001412300000000, -0.0000004900000000 ] - [ -0.0002602500000000, -0.0001055400000000, -0.0000613400000000 ] - [ -0.0001555500000000, -0.0001412300000000, -0.0000004900000000 ] - [ -0.0002602500000000, 0.0001055400000000, -0.0000613400000000 ] - [ -0.0002881700000000, -0.0000695000000000, -0.0000621000000000 ] - [ -0.0003304500000000, 0.0000099500000000, -0.0001922700000000 ] - [ -0.0002881700000000, 0.0000695000000000, -0.0000621000000000 ] - [ -0.0003304500000000, -0.0000099500000000, -0.0001922700000000 ] - [ -0.0006105700000000, -0.0005321800000000, 0.0004049900000000 ] - [ -0.0000203700000000, -0.0000374900000000, 0.0001604700000000 ] - [ -0.0006105700000000, 0.0005321800000000, 0.0004049900000000 ] - [ -0.0000203700000000, 0.0000374900000000, 0.0001604700000000 ] - [ 0.0000236600000000, 0.0000079200000000, 0.0000938800000000 ] - [ -0.0000632300000000, -0.0000199500000000, 0.0001105600000000 ] - [ 0.0000236600000000, -0.0000079200000000, 0.0000938800000000 ] - [ -0.0000632300000000, 0.0000199500000000, 0.0001105600000000 ] - [ 0.0001594900000000, 0.0012308600000000, -0.0001560700000000 ] - [ 0.0001141200000000, -0.0000126400000000, 0.0001433600000000 ] - [ 0.0001594900000000, -0.0012308600000000, -0.0001560700000000 ] - [ 0.0001141200000000, 0.0000126400000000, 0.0001433600000000 ] - [ 0.0001396000000000, 0.0000542800000000, 0.0000970500000000 ] - [ 0.0000766100000000, -0.0000086400000000, 0.0001050200000000 ] - [ 0.0001396000000000, -0.0000542800000000, 0.0000970500000000 ] - [ 0.0000766100000000, 0.0000086400000000, 0.0001050200000000 ] - [ 0.0749882000000000, 0.0000000000000000, -0.4079514200000000 ] - [ -0.0001329000000000, 0.0000000000000000, 0.0002418600000000 ] - [ -0.0000382200000000, 0.0000000000000000, 0.0000552800000000 ] - [ -0.0000783400000000, 0.0000000000000000, 0.0002331500000000 ] - [ -0.0002861900000000, 0.0000000000000000, 0.0004005900000000 ] - [ 0.0001237800000000, 0.0000000000000000, 0.0003921700000000 ] - [ -0.0002673000000000, 0.0000000000000000, 0.0003264100000000 ] - [ 0.0001309200000000, 0.0000000000000000, 0.0003889800000000 ] - [ -0.0004748300000000, 0.0000000000000000, 0.0022763100000000 ] - [ -0.0001604300000000, 0.0000000000000000, -0.0004091900000000 ] - [ -0.0000034200000000, 0.0000000000000000, -0.0004237300000000 ] - [ -0.0001453600000000, 0.0000000000000000, -0.0003773900000000 ] - [ 0.0005756900000000, 0.0000000000000000, -0.0004118000000000 ] - [ 0.0002075000000000, 0.0000000000000000, -0.0004772300000000 ] - [ -0.0003671000000000, 0.0000000000000000, 0.0000560800000000 ] - [ 0.0000775100000000, 0.0000000000000000, -0.0004056300000000 ] - [ 0.0000206200000000, 0.0000000000000000, -0.0007233700000000 ] - [ -0.0010400500000000, 0.0000000000000000, -0.0004991100000000 ] - [ 0.0002178500000000, 0.0000000000000000, -0.0005001300000000 ] - [ 0.0003441700000000, 0.0000000000000000, -0.0007532200000000 ] - [ 0.0000666000000000, 0.0000000000000000, 0.0000648300000000 ] - [ 0.0002306200000000, 0.0000000000000000, 0.0002465800000000 ] - [ 0.0001367900000000, 0.0000000000000000, -0.0000383200000000 ] - [ 0.0002744600000000, 0.0000000000000000, 0.0000795000000000 ] - [ -0.0003797300000000, -0.0002508700000000, -0.0002608100000000 ] - [ 0.0002262700000000, 0.0000571400000000, -0.0003530600000000 ] - [ -0.0003797300000000, 0.0002508700000000, -0.0002608100000000 ] - [ 0.0002262700000000, -0.0000571400000000, -0.0003530600000000 ] - [ -0.0001156400000000, -0.0000889600000000, -0.0001082400000000 ] - [ 0.0001039100000000, -0.0000257600000000, -0.0001448900000000 ] - [ -0.0001156400000000, 0.0000889600000000, -0.0001082400000000 ] - [ 0.0001039100000000, 0.0000257600000000, -0.0001448900000000 ] - [ 0.0009096600000000, 0.0005592600000000, 0.0003477800000000 ] - [ -0.0002524600000000, 0.0000535500000000, 0.0005585800000000 ] - [ 0.0009096600000000, -0.0005592600000000, 0.0003477800000000 ] - [ -0.0002524600000000, -0.0000535500000000, 0.0005585800000000 ] - [ -0.0000841800000000, -0.0000012600000000, 0.0004979400000000 ] - [ 0.0002936900000000, -0.0000734600000000, 0.0004765200000000 ] - [ -0.0000841800000000, 0.0000012600000000, 0.0004979400000000 ] - [ 0.0002936900000000, 0.0000734600000000, 0.0004765200000000 ] - [ 0.0005315300000000, 0.0001863200000000, -0.0022345800000000 ] - [ -0.0002644700000000, -0.0000119300000000, 0.0000782900000000 ] - [ 0.0005315300000000, -0.0001863200000000, -0.0022345800000000 ] - [ -0.0002644700000000, 0.0000119300000000, 0.0000782900000000 ] - [ -0.0002618900000000, -0.0000748000000000, 0.0004966900000000 ] - [ -0.0000678900000000, 0.0002365700000000, 0.0004887500000000 ] - [ -0.0002618900000000, 0.0000748000000000, 0.0004966900000000 ] - [ -0.0000678900000000, -0.0002365700000000, 0.0004887500000000 ]- atom: 25 displacement: [ 0.0099999294242568, 0.0000000000000000, -0.0000375700663103 ] forces: - [ 0.0062233300000000, 0.0000000000000000, -0.0011677100000000 ] - [ 0.0050897600000000, 0.0000000000000000, 0.0025364700000000 ] - [ 0.0020492700000000, 0.0000000000000000, -0.0005779800000000 ] - [ 0.0013834400000000, 0.0000000000000000, 0.0010346400000000 ] - [ -0.0002161500000000, 0.0000000000000000, -0.0006848300000000 ] - [ 0.0006818600000000, 0.0000000000000000, 0.0000781100000000 ] - [ 0.0000557700000000, 0.0000000000000000, -0.0003803700000000 ] - [ 0.0007495700000000, 0.0000000000000000, -0.0000634200000000 ] - [ 0.0003040900000000, -0.0002544000000000, -0.0009388300000000 ] - [ -0.0002295300000000, 0.0003585700000000, 0.0011542000000000 ] - [ 0.0003040900000000, 0.0002544000000000, -0.0009388300000000 ] - [ -0.0002295300000000, -0.0003585700000000, 0.0011542000000000 ] - [ -0.0035969900000000, -0.0009369500000000, 0.0001806100000000 ] - [ 0.0001687900000000, 0.0000297300000000, -0.0001001700000000 ] - [ -0.0035969900000000, 0.0009369500000000, 0.0001806100000000 ] - [ 0.0001687900000000, -0.0000297300000000, -0.0001001700000000 ] - [ 0.0009742400000000, 0.0000000000000000, -0.0011247000000000 ] - [ 0.0004148600000000, 0.0000000000000000, 0.0001873800000000 ] - [ 0.0000973400000000, 0.0000000000000000, 0.0000084800000000 ] - [ 0.0003880900000000, 0.0000000000000000, 0.0002015200000000 ] - [ 0.0001595100000000, 0.0000000000000000, 0.0001518900000000 ] - [ 0.0002732900000000, 0.0000000000000000, 0.0001573300000000 ] - [ 0.0002341100000000, 0.0000000000000000, 0.0001035500000000 ] - [ 0.0002787400000000, 0.0000000000000000, 0.0001444300000000 ] - [ -0.2723597300000000, 0.0000000000000000, -0.2152527200000000 ] - [ 0.0000897400000000, 0.0000000000000000, -0.0000729400000000 ] - [ -0.0006561700000000, 0.0000000000000000, -0.0000406600000000 ] - [ 0.0000980000000000, 0.0000000000000000, -0.0000934500000000 ] - [ 0.0000576900000000, 0.0000000000000000, -0.0002232900000000 ] - [ 0.0000664800000000, 0.0000000000000000, -0.0001317000000000 ] - [ 0.0000435200000000, 0.0000000000000000, -0.0001685900000000 ] - [ 0.0000580500000000, 0.0000000000000000, -0.0001094300000000 ] - [ -0.0005619400000000, 0.0000000000000000, 0.0004652700000000 ] - [ -0.0001009600000000, 0.0000000000000000, -0.0001344100000000 ] - [ -0.0002534600000000, 0.0000000000000000, 0.0000329100000000 ] - [ -0.0000785500000000, 0.0000000000000000, -0.0001188900000000 ] - [ -0.0000735100000000, 0.0000000000000000, -0.0002409300000000 ] - [ 0.0001264200000000, 0.0000000000000000, 0.0000639900000000 ] - [ -0.0000950600000000, 0.0000000000000000, -0.0002440200000000 ] - [ -0.0001367500000000, 0.0000000000000000, -0.0000879400000000 ] - [ -0.0005195600000000, 0.0008954200000000, 0.0004089700000000 ] - [ -0.0001564900000000, 0.0000208700000000, -0.0000690300000000 ] - [ -0.0005195600000000, -0.0008954200000000, 0.0004089700000000 ] - [ -0.0001564900000000, -0.0000208700000000, -0.0000690300000000 ] - [ -0.0002806100000000, 0.0000142900000000, -0.0001917100000000 ] - [ -0.0002840500000000, -0.0000331700000000, -0.0000957500000000 ] - [ -0.0002806100000000, -0.0000142900000000, -0.0001917100000000 ] - [ -0.0002840500000000, 0.0000331700000000, -0.0000957500000000 ] - [ -0.0002347600000000, -0.0001497400000000, 0.0000289300000000 ] - [ 0.0000492500000000, 0.0000047400000000, 0.0001536800000000 ] - [ -0.0002347600000000, 0.0001497400000000, 0.0000289300000000 ] - [ 0.0000492500000000, -0.0000047400000000, 0.0001536800000000 ] - [ -0.0000009100000000, 0.0000459900000000, 0.0000134200000000 ] - [ 0.0000035100000000, -0.0000673900000000, 0.0000209700000000 ] - [ -0.0000009100000000, -0.0000459900000000, 0.0000134200000000 ] - [ 0.0000035100000000, 0.0000673900000000, 0.0000209700000000 ] - [ 0.0004022500000000, -0.0023449700000000, -0.0001102000000000 ] - [ 0.0001631900000000, -0.0000047200000000, 0.0001234300000000 ] - [ 0.0004022500000000, 0.0023449700000000, -0.0001102000000000 ] - [ 0.0001631900000000, 0.0000047200000000, 0.0001234300000000 ] - [ 0.0001236200000000, 0.0000143700000000, 0.0000005900000000 ] - [ 0.0001069300000000, 0.0000024600000000, 0.0001862900000000 ] - [ 0.0001236200000000, -0.0000143700000000, 0.0000005900000000 ] - [ 0.0001069300000000, -0.0000024600000000, 0.0001862900000000 ] - [ -0.0002185500000000, 0.0000000000000000, 0.0010887900000000 ] - [ -0.0004155500000000, 0.0000000000000000, -0.0000188400000000 ] - [ 0.0002491500000000, 0.0000000000000000, 0.0006491300000000 ] - [ -0.0003526100000000, 0.0000000000000000, 0.0000366000000000 ] - [ 0.0006554700000000, 0.0000000000000000, 0.0011414500000000 ] - [ -0.0002819700000000, 0.0000000000000000, 0.0001361700000000 ] - [ 0.0007020300000000, 0.0000000000000000, 0.0009740500000000 ] - [ -0.0003375600000000, 0.0000000000000000, 0.0000859700000000 ] - [ 0.2685675500000000, 0.0000000000000000, 0.2120318400000000 ] - [ -0.0006554500000000, 0.0000000000000000, -0.0002828700000000 ] - [ 0.0008050600000000, 0.0000000000000000, -0.0006710800000000 ] - [ -0.0005946200000000, 0.0000000000000000, -0.0002662100000000 ] - [ -0.0003076200000000, 0.0000000000000000, -0.0001071900000000 ] - [ 0.0000475700000000, 0.0000000000000000, -0.0006662000000000 ] - [ -0.0002398000000000, 0.0000000000000000, -0.0001531600000000 ] - [ 0.0000701700000000, 0.0000000000000000, -0.0006135400000000 ] - [ -0.0009305000000000, 0.0000000000000000, -0.0019935200000000 ] - [ -0.0001895600000000, 0.0000000000000000, -0.0003663300000000 ] - [ 0.0000620800000000, 0.0000000000000000, -0.0009161800000000 ] - [ -0.0002304900000000, 0.0000000000000000, -0.0001456500000000 ] - [ 0.0000848200000000, 0.0000000000000000, 0.0000389700000000 ] - [ 0.0001708400000000, 0.0000000000000000, -0.0015174800000000 ] - [ 0.0001009800000000, 0.0000000000000000, 0.0000257700000000 ] - [ 0.0001466300000000, 0.0000000000000000, -0.0003525600000000 ] - [ 0.0008390700000000, -0.0027880800000000, 0.0010183800000000 ] - [ -0.0004020500000000, -0.0003143800000000, -0.0004021300000000 ] - [ 0.0008390700000000, 0.0027880800000000, 0.0010183800000000 ] - [ -0.0004020500000000, 0.0003143800000000, -0.0004021300000000 ] - [ 0.0001740600000000, 0.0000480900000000, 0.0000329000000000 ] - [ -0.0001243800000000, 0.0000401600000000, -0.0004526900000000 ] - [ 0.0001740600000000, -0.0000480900000000, 0.0000329000000000 ] - [ -0.0001243800000000, -0.0000401600000000, -0.0004526900000000 ] - [ 0.0005436300000000, 0.0000509900000000, 0.0002468400000000 ] - [ -0.0002239300000000, 0.0000003900000000, 0.0004548900000000 ] - [ 0.0005436300000000, -0.0000509900000000, 0.0002468400000000 ] - [ -0.0002239300000000, -0.0000003900000000, 0.0004548900000000 ] - [ -0.0003578300000000, -0.0000768700000000, 0.0008636300000000 ] - [ 0.0000284100000000, 0.0000117400000000, 0.0003736100000000 ] - [ -0.0003578300000000, 0.0000768700000000, 0.0008636300000000 ] - [ 0.0000284100000000, -0.0000117400000000, 0.0003736100000000 ] - [ -0.0017735600000000, 0.0017136900000000, 0.0004952900000000 ] - [ -0.0005357700000000, -0.0000638000000000, -0.0001211300000000 ] - [ -0.0017735600000000, -0.0017136900000000, 0.0004952900000000 ] - [ -0.0005357700000000, 0.0000638000000000, -0.0001211300000000 ] - [ -0.0000061100000000, -0.0000487100000000, 0.0002645000000000 ] - [ -0.0001647200000000, 0.0000121100000000, 0.0002675700000000 ] - [ -0.0000061100000000, 0.0000487100000000, 0.0002645000000000 ] - [ -0.0001647200000000, -0.0000121100000000, 0.0002675700000000 ]- atom: 25 displacement: [ -0.0099999294242568, 0.0000000000000000, 0.0000375700663103 ] forces: - [ -0.0052295700000000, 0.0000000000000000, 0.0008963100000000 ] - [ -0.0041755900000000, 0.0000000000000000, -0.0028395600000000 ] - [ -0.0010926000000000, 0.0000000000000000, 0.0003102700000000 ] - [ -0.0004537300000000, 0.0000000000000000, -0.0012779800000000 ] - [ 0.0011515200000000, 0.0000000000000000, 0.0004333800000000 ] - [ 0.0002401500000000, 0.0000000000000000, -0.0003038600000000 ] - [ 0.0008650000000000, 0.0000000000000000, 0.0001240300000000 ] - [ 0.0001702800000000, 0.0000000000000000, -0.0001713900000000 ] - [ -0.0012302300000000, 0.0002504000000000, 0.0011805200000000 ] - [ -0.0006889700000000, -0.0003706700000000, -0.0008789300000000 ] - [ -0.0012302300000000, -0.0002504000000000, 0.0011805200000000 ] - [ -0.0006889700000000, 0.0003706700000000, -0.0008789300000000 ] - [ 0.0026544700000000, 0.0008280200000000, 0.0001322400000000 ] - [ -0.0010818200000000, -0.0000486400000000, 0.0003542300000000 ] - [ 0.0026544700000000, -0.0008280200000000, 0.0001322400000000 ] - [ -0.0010818200000000, 0.0000486400000000, 0.0003542300000000 ] - [ -0.0003945200000000, 0.0000000000000000, 0.0014151000000000 ] - [ 0.0001633500000000, 0.0000000000000000, 0.0000860600000000 ] - [ 0.0004778800000000, 0.0000000000000000, 0.0002798500000000 ] - [ 0.0001888500000000, 0.0000000000000000, 0.0000835300000000 ] - [ 0.0004247200000000, 0.0000000000000000, 0.0001131600000000 ] - [ 0.0003056700000000, 0.0000000000000000, 0.0001097600000000 ] - [ 0.0003418400000000, 0.0000000000000000, 0.0001674500000000 ] - [ 0.0003013200000000, 0.0000000000000000, 0.0001204800000000 ] - [ 0.2839730800000000, 0.0000000000000000, 0.2302137000000000 ] - [ -0.0000131000000000, 0.0000000000000000, -0.0001763900000000 ] - [ 0.0007080100000000, 0.0000000000000000, -0.0002185900000000 ] - [ -0.0000429500000000, 0.0000000000000000, -0.0001713900000000 ] - [ -0.0000096900000000, 0.0000000000000000, -0.0000457600000000 ] - [ -0.0000109400000000, 0.0000000000000000, -0.0001323300000000 ] - [ 0.0000212800000000, 0.0000000000000000, -0.0000878200000000 ] - [ 0.0000105400000000, 0.0000000000000000, -0.0001439200000000 ] - [ 0.0003311500000000, 0.0000000000000000, -0.0007414800000000 ] - [ -0.0001191600000000, 0.0000000000000000, -0.0001381000000000 ] - [ 0.0000234100000000, 0.0000000000000000, -0.0003010400000000 ] - [ -0.0001590900000000, 0.0000000000000000, -0.0001471600000000 ] - [ -0.0001541500000000, 0.0000000000000000, -0.0000309800000000 ] - [ -0.0003343000000000, 0.0000000000000000, -0.0003349400000000 ] - [ -0.0001206900000000, 0.0000000000000000, -0.0000325100000000 ] - [ -0.0000820100000000, 0.0000000000000000, -0.0001856500000000 ] - [ -0.0000730900000000, -0.0008953700000000, -0.0006826900000000 ] - [ -0.0004225100000000, -0.0000225100000000, -0.0002118700000000 ] - [ -0.0000730900000000, 0.0008953700000000, -0.0006826900000000 ] - [ -0.0004225100000000, 0.0000225100000000, -0.0002118700000000 ] - [ -0.0002990600000000, -0.0000145400000000, -0.0000868800000000 ] - [ -0.0002953500000000, 0.0000325100000000, -0.0001761200000000 ] - [ -0.0002990600000000, 0.0000145400000000, -0.0000868800000000 ] - [ -0.0002953500000000, -0.0000325100000000, -0.0001761200000000 ] - [ 0.0001613300000000, 0.0001481500000000, 0.0002229100000000 ] - [ -0.0001056300000000, -0.0000043900000000, 0.0001115200000000 ] - [ 0.0001613300000000, -0.0001481500000000, 0.0002229100000000 ] - [ -0.0001056300000000, 0.0000043900000000, 0.0001115200000000 ] - [ -0.0000645100000000, -0.0000476500000000, 0.0002447300000000 ] - [ -0.0000679300000000, 0.0000700100000000, 0.0002387100000000 ] - [ -0.0000645100000000, 0.0000476500000000, 0.0002447300000000 ] - [ -0.0000679300000000, -0.0000700100000000, 0.0002387100000000 ] - [ -0.0001631400000000, 0.0023603700000000, 0.0003751000000000 ] - [ 0.0000526900000000, 0.0000050900000000, 0.0001507200000000 ] - [ -0.0001631400000000, -0.0023603700000000, 0.0003751000000000 ] - [ 0.0000526900000000, -0.0000050900000000, 0.0001507200000000 ] - [ 0.0001029500000000, -0.0000158300000000, 0.0002687300000000 ] - [ 0.0001030200000000, -0.0000033400000000, 0.0000916000000000 ] - [ 0.0001029500000000, 0.0000158300000000, 0.0002687300000000 ] - [ 0.0001030200000000, 0.0000033400000000, 0.0000916000000000 ] - [ 0.0001381400000000, 0.0000000000000000, -0.0006144100000000 ] - [ 0.0003240600000000, 0.0000000000000000, 0.0005024900000000 ] - [ -0.0003320500000000, 0.0000000000000000, -0.0001633500000000 ] - [ 0.0002662400000000, 0.0000000000000000, 0.0004513600000000 ] - [ -0.0007093600000000, 0.0000000000000000, -0.0007019100000000 ] - [ 0.0001889900000000, 0.0000000000000000, 0.0003265600000000 ] - [ -0.0007735600000000, 0.0000000000000000, -0.0004824900000000 ] - [ 0.0002463000000000, 0.0000000000000000, 0.0003934200000000 ] - [ -0.2803599300000000, 0.0000000000000000, -0.2281364200000000 ] - [ 0.0005225700000000, 0.0000000000000000, -0.0004879600000000 ] - [ -0.0009396400000000, 0.0000000000000000, -0.0000908500000000 ] - [ 0.0004302700000000, 0.0000000000000000, -0.0005227100000000 ] - [ 0.0001532800000000, 0.0000000000000000, -0.0006853800000000 ] - [ -0.0001924000000000, 0.0000000000000000, -0.0001162800000000 ] - [ 0.0000912400000000, 0.0000000000000000, -0.0006370500000000 ] - [ -0.0002161100000000, 0.0000000000000000, -0.0001719500000000 ] - [ 0.0012636000000000, 0.0000000000000000, 0.0015685000000000 ] - [ 0.0005578800000000, 0.0000000000000000, -0.0000493400000000 ] - [ 0.0003016600000000, 0.0000000000000000, 0.0004844100000000 ] - [ 0.0005816800000000, 0.0000000000000000, -0.0002679800000000 ] - [ 0.0002714900000000, 0.0000000000000000, -0.0004556600000000 ] - [ 0.0001983500000000, 0.0000000000000000, 0.0010755400000000 ] - [ 0.0002717000000000, 0.0000000000000000, -0.0004528300000000 ] - [ 0.0002201900000000, 0.0000000000000000, -0.0000824600000000 ] - [ -0.0007382300000000, 0.0027540600000000, -0.0014665400000000 ] - [ 0.0004730200000000, 0.0003164700000000, -0.0000801200000000 ] - [ -0.0007382300000000, -0.0027540600000000, -0.0014665400000000 ] - [ 0.0004730200000000, -0.0003164700000000, -0.0000801200000000 ] - [ -0.0000943200000000, -0.0000520400000000, -0.0005213900000000 ] - [ 0.0001954400000000, -0.0000413200000000, -0.0000231800000000 ] - [ -0.0000943200000000, 0.0000520400000000, -0.0005213900000000 ] - [ 0.0001954400000000, 0.0000413200000000, -0.0000231800000000 ] - [ -0.0004046600000000, -0.0000557500000000, 0.0005321800000000 ] - [ 0.0003843400000000, 0.0000007200000000, 0.0003391800000000 ] - [ -0.0004046600000000, 0.0000557500000000, 0.0005321800000000 ] - [ 0.0003843400000000, -0.0000007200000000, 0.0003391800000000 ] - [ 0.0005043100000000, 0.0000730300000000, -0.0000662100000000 ] - [ 0.0001095800000000, 0.0000037200000000, 0.0004188000000000 ] - [ 0.0005043100000000, -0.0000730300000000, -0.0000662100000000 ] - [ 0.0001095800000000, -0.0000037200000000, 0.0004188000000000 ] - [ 0.0014455900000000, -0.0017309500000000, -0.0000765500000000 ] - [ 0.0001700300000000, 0.0000607500000000, 0.0005375900000000 ] - [ 0.0014455900000000, 0.0017309500000000, -0.0000765500000000 ] - [ 0.0001700300000000, -0.0000607500000000, 0.0005375900000000 ] - [ -0.0003364500000000, 0.0000469500000000, 0.0001456500000000 ] - [ -0.0001961200000000, -0.0000168100000000, 0.0001483400000000 ] - [ -0.0003364500000000, -0.0000469500000000, 0.0001456500000000 ] - [ -0.0001961200000000, 0.0000168100000000, 0.0001483400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004483900000000, -0.0038519700000000, -0.0001181800000000 ] - [ 0.0004650500000000, 0.0008002000000000, -0.0001249000000000 ] - [ 0.0004705400000000, 0.0033984300000000, -0.0001233200000000 ] - [ 0.0004562300000000, 0.0004951400000000, -0.0001198000000000 ] - [ 0.0004697400000000, -0.0002190000000000, -0.0001307200000000 ] - [ 0.0004607300000000, -0.0000551100000000, -0.0001205300000000 ] - [ 0.0004624700000000, 0.0002132500000000, -0.0001320500000000 ] - [ 0.0004560600000000, 0.0000563600000000, -0.0001260100000000 ] - [ -0.0006885100000000, -0.0000189100000000, 0.0006696600000000 ] - [ -0.0002311800000000, -0.0000029400000000, 0.0003844900000000 ] - [ -0.0002236400000000, -0.0000053600000000, -0.0004359300000000 ] - [ -0.0007058500000000, 0.0000118000000000, -0.0001280500000000 ] - [ -0.0033116800000000, 0.0023566100000000, -0.0066491500000000 ] - [ -0.0003573500000000, -0.0000166300000000, 0.0000885100000000 ] - [ 0.0023784500000000, 0.0024005400000000, 0.0068307400000000 ] - [ -0.0005529800000000, 0.0000115800000000, 0.0001627200000000 ] - [ 0.0002968700000000, -0.0006610800000000, 0.0001291000000000 ] - [ 0.0002891800000000, -0.0000311400000000, 0.0001354600000000 ] - [ 0.0002883600000000, 0.0002938900000000, 0.0001371400000000 ] - [ 0.0002892700000000, 0.0000342800000000, 0.0001358600000000 ] - [ 0.0002918500000000, 0.0001509600000000, 0.0001359500000000 ] - [ 0.0002890000000000, 0.0000265800000000, 0.0001365600000000 ] - [ 0.0002895500000000, -0.0001176100000000, 0.0001362000000000 ] - [ 0.0002894100000000, -0.0000407300000000, 0.0001352000000000 ] - [ -0.0016282500000000, -0.0082441500000000, -0.0015495200000000 ] - [ 0.0000305700000000, -0.0000191500000000, -0.0001314500000000 ] - [ 0.0000292700000000, 0.0011669000000000, -0.0001290400000000 ] - [ 0.0000348300000000, 0.0000311100000000, -0.0001269200000000 ] - [ 0.0000310900000000, -0.0000121300000000, -0.0001304900000000 ] - [ 0.0000298600000000, 0.0000156300000000, -0.0001294200000000 ] - [ 0.0000319200000000, 0.0000093500000000, -0.0001301000000000 ] - [ 0.0000309100000000, -0.0000162900000000, -0.0001290900000000 ] - [ -0.0001152700000000, -0.0006605900000000, -0.0001471200000000 ] - [ -0.0001108900000000, 0.0000269100000000, -0.0001367800000000 ] - [ -0.0001135200000000, 0.0002939200000000, -0.0001336800000000 ] - [ -0.0001120900000000, -0.0000411800000000, -0.0001361200000000 ] - [ -0.0001113200000000, -0.0000313800000000, -0.0001361200000000 ] - [ -0.0001092500000000, 0.0001516700000000, -0.0001323200000000 ] - [ -0.0001126200000000, 0.0000345000000000, -0.0001359600000000 ] - [ -0.0001122800000000, -0.0001180400000000, -0.0001359100000000 ] - [ 0.0015600700000000, 0.0017826100000000, 0.0015224300000000 ] - [ -0.0003416500000000, -0.0000049600000000, -0.0001242100000000 ] - [ -0.0021198100000000, 0.0017796100000000, -0.0017743400000000 ] - [ -0.0002369400000000, -0.0000020500000000, -0.0001484800000000 ] - [ -0.0002847600000000, 0.0000004400000000, -0.0001434800000000 ] - [ -0.0003045500000000, -0.0000001100000000, -0.0001219400000000 ] - [ -0.0002944200000000, 0.0000006900000000, -0.0001285100000000 ] - [ -0.0002747700000000, 0.0000019600000000, -0.0001499000000000 ] - [ -0.0001795400000000, 0.0000737200000000, 0.0003802700000000 ] - [ -0.0000261400000000, 0.0000008100000000, 0.0001370700000000 ] - [ 0.0001162000000000, 0.0000773000000000, -0.0001210400000000 ] - [ -0.0000372100000000, 0.0000009600000000, 0.0001216100000000 ] - [ 0.0000144300000000, -0.0000057400000000, -0.0000195500000000 ] - [ -0.0001015900000000, 0.0003393900000000, 0.0000919900000000 ] - [ -0.0000771500000000, -0.0000030200000000, 0.0002780700000000 ] - [ 0.0000354400000000, 0.0003412300000000, 0.0001681000000000 ] - [ -0.0011226500000000, 0.0017850300000000, 0.0004758400000000 ] - [ 0.0000565000000000, -0.0000003400000000, 0.0000661500000000 ] - [ 0.0013321300000000, 0.0017817500000000, -0.0001823000000000 ] - [ 0.0001668700000000, 0.0000023000000000, 0.0002051800000000 ] - [ 0.0001238100000000, -0.0000039400000000, 0.0001655700000000 ] - [ 0.0001232700000000, 0.0000001000000000, 0.0001593400000000 ] - [ 0.0001007200000000, -0.0000029700000000, 0.0001069500000000 ] - [ 0.0000993000000000, 0.0000009500000000, 0.0001112400000000 ] - [ -0.0000486100000000, 0.0004526200000000, 0.0002518400000000 ] - [ -0.0000443900000000, 0.0000364200000000, 0.0002443900000000 ] - [ -0.0000421300000000, -0.0003303100000000, 0.0002383300000000 ] - [ -0.0000438900000000, -0.0000370200000000, 0.0002517200000000 ] - [ -0.0000427200000000, 0.0004854900000000, 0.0002465800000000 ] - [ -0.0000485600000000, -0.0000789000000000, 0.0002463800000000 ] - [ -0.0000458300000000, -0.0003643100000000, 0.0002541200000000 ] - [ -0.0000435300000000, 0.0001564600000000, 0.0002490000000000 ] - [ 0.0016025900000000, 0.0047969700000000, 0.0010335700000000 ] - [ -0.0000789600000000, 0.0000550800000000, -0.0003974900000000 ] - [ -0.0000806100000000, -0.0017764700000000, -0.0003994000000000 ] - [ -0.0000772600000000, -0.0000415300000000, -0.0003975300000000 ] - [ -0.0000805300000000, 0.0001026900000000, -0.0004002100000000 ] - [ -0.0000889700000000, 0.0000199200000000, -0.0004039900000000 ] - [ -0.0000787400000000, -0.0000955900000000, -0.0004008200000000 ] - [ -0.0000927800000000, -0.0000182700000000, -0.0004064400000000 ] - [ 0.0002032500000000, 0.0012277300000000, -0.0002021100000000 ] - [ 0.0001848000000000, 0.0001495600000000, -0.0002099000000000 ] - [ 0.0001928800000000, -0.0009126400000000, -0.0002195100000000 ] - [ 0.0001875800000000, -0.0001745900000000, -0.0002113800000000 ] - [ 0.0001815600000000, 0.0000505600000000, -0.0002050300000000 ] - [ 0.0001998800000000, 0.0002731900000000, -0.0002260400000000 ] - [ 0.0001881600000000, -0.0000528400000000, -0.0002112100000000 ] - [ 0.0001974400000000, -0.0004375500000000, -0.0002103900000000 ] - [ -0.0052906100000000, -0.0043096700000000, 0.0014890900000000 ] - [ 0.0001489600000000, -0.0000841900000000, -0.0001538000000000 ] - [ 0.0053315700000000, -0.0043274300000000, -0.0019563900000000 ] - [ -0.0000677300000000, -0.0000831600000000, -0.0003395900000000 ] - [ 0.0000211300000000, 0.0000012900000000, -0.0002738900000000 ] - [ 0.0000487100000000, -0.0000002400000000, -0.0002565800000000 ] - [ 0.0000658400000000, 0.0000005800000000, -0.0002230300000000 ] - [ 0.0000332300000000, -0.0000002600000000, -0.0002181800000000 ] - [ 0.0001038200000000, -0.0000425700000000, 0.0000869600000000 ] - [ 0.0001085400000000, -0.0000042600000000, 0.0003984100000000 ] - [ 0.0000648500000000, -0.0000475000000000, 0.0007213300000000 ] - [ 0.0000487700000000, -0.0000026600000000, 0.0004000300000000 ] - [ -0.0002087900000000, -0.0000215800000000, 0.0004961600000000 ] - [ -0.0007163200000000, 0.0006879900000000, -0.0002033700000000 ] - [ 0.0003676200000000, -0.0000185400000000, 0.0003105700000000 ] - [ 0.0008760100000000, 0.0006695200000000, 0.0010003200000000 ] - [ 0.0007705200000000, -0.0008012000000000, 0.0001354800000000 ] - [ -0.0004184500000000, -0.0000207600000000, 0.0002757400000000 ] - [ -0.0011382700000000, -0.0008165900000000, 0.0002746900000000 ] - [ 0.0000383100000000, -0.0000209100000000, 0.0001417200000000 ] - [ -0.0002961900000000, -0.0000021400000000, 0.0003098600000000 ] - [ -0.0001971100000000, -0.0000014300000000, 0.0001763800000000 ] - [ -0.0000729700000000, -0.0000040200000000, 0.0001192400000000 ] - [ -0.0001625100000000, 0.0000011100000000, 0.0002393800000000 ]- atom: 25 displacement: [ -0.0049679261825285, 0.0000000000000000, 0.0086786928419520 ] forces: - [ -0.0041845300000000, 0.0000000000000000, -0.0014008000000000 ] - [ -0.0034944800000000, 0.0000000000000000, -0.0018188700000000 ] - [ -0.0007111900000000, 0.0000000000000000, -0.0000929500000000 ] - [ -0.0000357800000000, 0.0000000000000000, -0.0010648900000000 ] - [ 0.0008655000000000, 0.0000000000000000, 0.0009335500000000 ] - [ 0.0006566800000000, 0.0000000000000000, -0.0000609800000000 ] - [ 0.0005663400000000, 0.0000000000000000, 0.0003855700000000 ] - [ 0.0004061200000000, 0.0000000000000000, 0.0002296800000000 ] - [ -0.0013680200000000, 0.0003526600000000, 0.0008056400000000 ] - [ -0.0000884400000000, 0.0004186000000000, -0.0002314000000000 ] - [ -0.0013680200000000, -0.0003526600000000, 0.0008056400000000 ] - [ -0.0000884400000000, -0.0004186000000000, -0.0002314000000000 ] - [ 0.0034555600000000, -0.0028629600000000, 0.0043624800000000 ] - [ -0.0008571300000000, -0.0000838600000000, 0.0004718100000000 ] - [ 0.0034555600000000, 0.0028629600000000, 0.0043624800000000 ] - [ -0.0008571300000000, 0.0000838600000000, 0.0004718100000000 ] - [ -0.0008597100000000, 0.0000000000000000, 0.0011506400000000 ] - [ 0.0002719100000000, 0.0000000000000000, 0.0000722200000000 ] - [ 0.0003874200000000, 0.0000000000000000, 0.0001801900000000 ] - [ 0.0002239700000000, 0.0000000000000000, 0.0000858400000000 ] - [ 0.0008477500000000, 0.0000000000000000, 0.0001390200000000 ] - [ 0.0002903100000000, 0.0000000000000000, 0.0001377600000000 ] - [ 0.0002869300000000, 0.0000000000000000, 0.0001708200000000 ] - [ 0.0003201200000000, 0.0000000000000000, 0.0001649000000000 ] - [ -0.0560332400000000, 0.0000000000000000, -0.0670508600000000 ] - [ 0.0000617700000000, 0.0000000000000000, -0.0001959100000000 ] - [ 0.0004535700000000, 0.0000000000000000, -0.0002366800000000 ] - [ 0.0000255000000000, 0.0000000000000000, -0.0001739700000000 ] - [ -0.0000694000000000, 0.0000000000000000, 0.0000015500000000 ] - [ 0.0000277400000000, 0.0000000000000000, -0.0001365400000000 ] - [ -0.0000134800000000, 0.0000000000000000, -0.0000834200000000 ] - [ 0.0000378600000000, 0.0000000000000000, -0.0001056700000000 ] - [ 0.0003442900000000, 0.0000000000000000, 0.0009171800000000 ] - [ -0.0000845100000000, 0.0000000000000000, -0.0001494600000000 ] - [ -0.0000141300000000, 0.0000000000000000, -0.0003070600000000 ] - [ -0.0001206400000000, 0.0000000000000000, -0.0001652300000000 ] - [ -0.0002112600000000, 0.0000000000000000, -0.0000583800000000 ] - [ -0.0005403800000000, 0.0000000000000000, -0.0005334400000000 ] - [ -0.0001512500000000, 0.0000000000000000, -0.0000399100000000 ] - [ -0.0000581100000000, 0.0000000000000000, -0.0001640600000000 ] - [ 0.0001570200000000, 0.0003151900000000, -0.0004960700000000 ] - [ -0.0003810900000000, -0.0000313100000000, -0.0002117100000000 ] - [ 0.0001570200000000, -0.0003151900000000, -0.0004960700000000 ] - [ -0.0003810900000000, 0.0000313100000000, -0.0002117100000000 ] - [ -0.0003069800000000, -0.0000274100000000, -0.0000817700000000 ] - [ -0.0002758400000000, 0.0000876400000000, -0.0001308800000000 ] - [ -0.0003069800000000, 0.0000274100000000, -0.0000817700000000 ] - [ -0.0002758400000000, -0.0000876400000000, -0.0001308800000000 ] - [ -0.0000151600000000, 0.0002911400000000, 0.0002728400000000 ] - [ -0.0000534300000000, 0.0000040700000000, 0.0000881200000000 ] - [ -0.0000151600000000, -0.0002911400000000, 0.0002728400000000 ] - [ -0.0000534300000000, -0.0000040700000000, 0.0000881200000000 ] - [ -0.0001519600000000, -0.0001502900000000, 0.0002229800000000 ] - [ -0.0001421300000000, 0.0000027800000000, 0.0001918700000000 ] - [ -0.0001519600000000, 0.0001502900000000, 0.0002229800000000 ] - [ -0.0001421300000000, -0.0000027800000000, 0.0001918700000000 ] - [ -0.0001105000000000, 0.0018336700000000, -0.0002650100000000 ] - [ 0.0000895000000000, -0.0000143000000000, 0.0001333100000000 ] - [ -0.0001105000000000, -0.0018336700000000, -0.0002650100000000 ] - [ 0.0000895000000000, 0.0000143000000000, 0.0001333100000000 ] - [ 0.0000711800000000, -0.0000521500000000, 0.0002649900000000 ] - [ 0.0001166900000000, 0.0000048300000000, 0.0001535500000000 ] - [ 0.0000711800000000, 0.0000521500000000, 0.0002649900000000 ] - [ 0.0001166900000000, -0.0000048300000000, 0.0001535500000000 ] - [ 0.0006704000000000, 0.0000000000000000, -0.0005168900000000 ] - [ -0.0000805900000000, 0.0000000000000000, 0.0003179600000000 ] - [ -0.0000945000000000, 0.0000000000000000, 0.0000072600000000 ] - [ -0.0000126200000000, 0.0000000000000000, 0.0003671500000000 ] - [ 0.0001425600000000, 0.0000000000000000, -0.0015987600000000 ] - [ 0.0000277000000000, 0.0000000000000000, 0.0000736200000000 ] - [ -0.0003892600000000, 0.0000000000000000, -0.0000921200000000 ] - [ 0.0001301700000000, 0.0000000000000000, 0.0002862000000000 ] - [ 0.0543426500000000, 0.0000000000000000, 0.0588201100000000 ] - [ 0.0003178700000000, 0.0000000000000000, -0.0004125100000000 ] - [ -0.0007876100000000, 0.0000000000000000, -0.0000016600000000 ] - [ 0.0002300900000000, 0.0000000000000000, -0.0004421400000000 ] - [ 0.0002092300000000, 0.0000000000000000, -0.0007577400000000 ] - [ -0.0001939600000000, 0.0000000000000000, -0.0003867300000000 ] - [ 0.0001234400000000, 0.0000000000000000, -0.0006567100000000 ] - [ -0.0001689500000000, 0.0000000000000000, -0.0003891200000000 ] - [ -0.0008387200000000, 0.0000000000000000, -0.0000682400000000 ] - [ 0.0004839500000000, 0.0000000000000000, 0.0002309400000000 ] - [ 0.0002746200000000, 0.0000000000000000, 0.0005716000000000 ] - [ 0.0005048800000000, 0.0000000000000000, -0.0001312000000000 ] - [ 0.0003175900000000, 0.0000000000000000, -0.0005293300000000 ] - [ -0.0001430100000000, 0.0000000000000000, 0.0016635900000000 ] - [ 0.0002535300000000, 0.0000000000000000, -0.0005129500000000 ] - [ -0.0000371800000000, 0.0000000000000000, -0.0005496100000000 ] - [ 0.0010259300000000, 0.0029794900000000, 0.0003452600000000 ] - [ 0.0001804600000000, 0.0005474400000000, -0.0001055100000000 ] - [ 0.0010259300000000, -0.0029794900000000, 0.0003452600000000 ] - [ 0.0001804600000000, -0.0005474400000000, -0.0001055100000000 ] - [ 0.0000569400000000, -0.0000614900000000, -0.0005147800000000 ] - [ -0.0000084600000000, -0.0001174100000000, -0.0002252200000000 ] - [ 0.0000569400000000, 0.0000614900000000, -0.0005147800000000 ] - [ -0.0000084600000000, 0.0001174100000000, -0.0002252200000000 ] - [ -0.0001782200000000, -0.0003086200000000, 0.0001831400000000 ] - [ 0.0002487500000000, -0.0000303400000000, 0.0003247200000000 ] - [ -0.0001782200000000, 0.0003086200000000, 0.0001831400000000 ] - [ 0.0002487500000000, 0.0000303400000000, 0.0003247200000000 ] - [ 0.0004974100000000, 0.0001334600000000, 0.0001245300000000 ] - [ 0.0000655300000000, -0.0000877700000000, 0.0002039000000000 ] - [ 0.0004974100000000, -0.0001334600000000, 0.0001245300000000 ] - [ 0.0000655300000000, 0.0000877700000000, 0.0002039000000000 ] - [ 0.0010843400000000, -0.0011781100000000, 0.0006651200000000 ] - [ 0.0000047900000000, -0.0000135200000000, 0.0006911900000000 ] - [ 0.0010843400000000, 0.0011781100000000, 0.0006651200000000 ] - [ 0.0000047900000000, 0.0000135200000000, 0.0006911900000000 ] - [ -0.0003083400000000, 0.0001017700000000, -0.0002148700000000 ] - [ -0.0001953600000000, -0.0000178800000000, -0.0000395400000000 ] - [ -0.0003083400000000, -0.0001017700000000, -0.0002148700000000 ] - [ -0.0001953600000000, 0.0000178800000000, -0.0000395400000000 ]- atom: 25 displacement: [ 0.0049679261825285, 0.0000000000000000, -0.0086786928419520 ] forces: - [ 0.0051040800000000, 0.0000000000000000, 0.0011977200000000 ] - [ 0.0044262800000000, 0.0000000000000000, 0.0015316700000000 ] - [ 0.0016191200000000, 0.0000000000000000, -0.0001527600000000 ] - [ 0.0009650000000000, 0.0000000000000000, 0.0008178000000000 ] - [ 0.0000748600000000, 0.0000000000000000, -0.0011866500000000 ] - [ 0.0002576300000000, 0.0000000000000000, -0.0001961300000000 ] - [ 0.0003545000000000, 0.0000000000000000, -0.0006362800000000 ] - [ 0.0005099200000000, 0.0000000000000000, -0.0004846000000000 ] - [ 0.0004454100000000, -0.0003546600000000, -0.0005616100000000 ] - [ -0.0008403300000000, -0.0004344200000000, 0.0004806000000000 ] - [ 0.0004454100000000, 0.0003546600000000, -0.0005616100000000 ] - [ -0.0008403300000000, 0.0004344200000000, 0.0004806000000000 ] - [ -0.0044065200000000, 0.0029441300000000, -0.0041148500000000 ] - [ -0.0000685400000000, 0.0000745800000000, -0.0002204900000000 ] - [ -0.0044065200000000, -0.0029441300000000, -0.0041148500000000 ] - [ -0.0000685400000000, -0.0000745800000000, -0.0002204900000000 ] - [ 0.0014343700000000, 0.0000000000000000, -0.0008715100000000 ] - [ 0.0003055500000000, 0.0000000000000000, 0.0002042900000000 ] - [ 0.0001915500000000, 0.0000000000000000, 0.0001058400000000 ] - [ 0.0003535100000000, 0.0000000000000000, 0.0001962900000000 ] - [ -0.0002769300000000, 0.0000000000000000, 0.0001255400000000 ] - [ 0.0002908100000000, 0.0000000000000000, 0.0001250100000000 ] - [ 0.0002933500000000, 0.0000000000000000, 0.0000980700000000 ] - [ 0.0002586500000000, 0.0000000000000000, 0.0001156300000000 ] - [ 0.0544152000000000, 0.0000000000000000, 0.0634982500000000 ] - [ 0.0000140300000000, 0.0000000000000000, -0.0000514500000000 ] - [ -0.0003826800000000, 0.0000000000000000, -0.0000169800000000 ] - [ 0.0000299300000000, 0.0000000000000000, -0.0000894100000000 ] - [ 0.0001268400000000, 0.0000000000000000, -0.0002646600000000 ] - [ 0.0000519900000000, 0.0000000000000000, -0.0001080400000000 ] - [ 0.0000702300000000, 0.0000000000000000, -0.0001797600000000 ] - [ 0.0000291200000000, 0.0000000000000000, -0.0001489700000000 ] - [ -0.0005805200000000, 0.0000000000000000, -0.0011999600000000 ] - [ -0.0001297300000000, 0.0000000000000000, -0.0001269900000000 ] - [ -0.0002053500000000, 0.0000000000000000, 0.0000313600000000 ] - [ -0.0000937700000000, 0.0000000000000000, -0.0001113600000000 ] - [ -0.0000043400000000, 0.0000000000000000, -0.0002167800000000 ] - [ 0.0003160900000000, 0.0000000000000000, 0.0002678000000000 ] - [ -0.0000784700000000, 0.0000000000000000, -0.0002299000000000 ] - [ -0.0001708600000000, 0.0000000000000000, -0.0001057800000000 ] - [ -0.0007579200000000, -0.0003466000000000, 0.0002010700000000 ] - [ -0.0001995600000000, 0.0000308600000000, -0.0000593800000000 ] - [ -0.0007579200000000, 0.0003466000000000, 0.0002010700000000 ] - [ -0.0001995600000000, -0.0000308600000000, -0.0000593800000000 ] - [ -0.0002721700000000, 0.0000268100000000, -0.0001932700000000 ] - [ -0.0003045600000000, -0.0000881000000000, -0.0001443100000000 ] - [ -0.0002721700000000, -0.0000268100000000, -0.0001932700000000 ] - [ -0.0003045600000000, 0.0000881000000000, -0.0001443100000000 ] - [ -0.0000465100000000, -0.0002907500000000, -0.0000164700000000 ] - [ -0.0000140900000000, -0.0000040100000000, 0.0001678400000000 ] - [ -0.0000465100000000, 0.0002907500000000, -0.0000164700000000 ] - [ -0.0000140900000000, 0.0000040100000000, 0.0001678400000000 ] - [ 0.0000811100000000, 0.0001530100000000, 0.0000287300000000 ] - [ 0.0000791600000000, 0.0000003500000000, 0.0000667700000000 ] - [ 0.0000811100000000, -0.0001530100000000, 0.0000287300000000 ] - [ 0.0000791600000000, -0.0000003500000000, 0.0000667700000000 ] - [ 0.0003556000000000, -0.0018326000000000, 0.0005278100000000 ] - [ 0.0001312800000000, 0.0000150500000000, 0.0001413700000000 ] - [ 0.0003556000000000, 0.0018326000000000, 0.0005278100000000 ] - [ 0.0001312800000000, -0.0000150500000000, 0.0001413700000000 ] - [ 0.0001527100000000, 0.0000529800000000, 0.0000072200000000 ] - [ 0.0001049200000000, -0.0000043900000000, 0.0001197200000000 ] - [ 0.0001527100000000, -0.0000529800000000, 0.0000072200000000 ] - [ 0.0001049200000000, 0.0000043900000000, 0.0001197200000000 ] - [ -0.0007343800000000, 0.0000000000000000, 0.0009732800000000 ] - [ 0.0000178700000000, 0.0000000000000000, 0.0001513400000000 ] - [ 0.0000230600000000, 0.0000000000000000, 0.0004656700000000 ] - [ -0.0000497600000000, 0.0000000000000000, 0.0001098400000000 ] - [ -0.0002190700000000, 0.0000000000000000, 0.0020667000000000 ] - [ -0.0000930600000000, 0.0000000000000000, 0.0003758800000000 ] - [ 0.0003157900000000, 0.0000000000000000, 0.0005388100000000 ] - [ -0.0001979100000000, 0.0000000000000000, 0.0001869200000000 ] - [ -0.0528229300000000, 0.0000000000000000, -0.0561778100000000 ] - [ -0.0004431800000000, 0.0000000000000000, -0.0003461400000000 ] - [ 0.0006482100000000, 0.0000000000000000, -0.0007683600000000 ] - [ -0.0003772400000000, 0.0000000000000000, -0.0003344600000000 ] - [ -0.0003578000000000, 0.0000000000000000, -0.0000141900000000 ] - [ 0.0000694400000000, 0.0000000000000000, -0.0003629400000000 ] - [ -0.0002692800000000, 0.0000000000000000, -0.0001120400000000 ] - [ 0.0000250100000000, 0.0000000000000000, -0.0003748100000000 ] - [ 0.0011804100000000, 0.0000000000000000, -0.0003223900000000 ] - [ -0.0001388300000000, 0.0000000000000000, -0.0006564900000000 ] - [ 0.0000694200000000, 0.0000000000000000, -0.0009927600000000 ] - [ -0.0001621300000000, 0.0000000000000000, -0.0002936000000000 ] - [ 0.0000271100000000, 0.0000000000000000, 0.0001009100000000 ] - [ 0.0004881400000000, 0.0000000000000000, -0.0020925900000000 ] - [ 0.0000693500000000, 0.0000000000000000, 0.0000923400000000 ] - [ 0.0003698300000000, 0.0000000000000000, 0.0001364800000000 ] - [ -0.0009105500000000, -0.0029438500000000, -0.0008536300000000 ] - [ -0.0001129900000000, -0.0005543900000000, -0.0003527100000000 ] - [ -0.0009105500000000, 0.0029438500000000, -0.0008536300000000 ] - [ -0.0001129900000000, 0.0005543900000000, -0.0003527100000000 ] - [ 0.0000074800000000, 0.0000601200000000, 0.0000512600000000 ] - [ 0.0000761600000000, 0.0001159000000000, -0.0002332100000000 ] - [ 0.0000074800000000, -0.0000601200000000, 0.0000512600000000 ] - [ 0.0000761600000000, -0.0001159000000000, -0.0002332100000000 ] - [ 0.0003153300000000, 0.0003054200000000, 0.0005881500000000 ] - [ -0.0001102200000000, 0.0000293700000000, 0.0004400000000000 ] - [ 0.0003153300000000, -0.0003054200000000, 0.0005881500000000 ] - [ -0.0001102200000000, -0.0000293700000000, 0.0004400000000000 ] - [ -0.0003649100000000, -0.0001375700000000, 0.0006284500000000 ] - [ 0.0000692200000000, 0.0000982000000000, 0.0005608200000000 ] - [ -0.0003649100000000, 0.0001375700000000, 0.0006284500000000 ] - [ 0.0000692200000000, -0.0000982000000000, 0.0005608200000000 ] - [ -0.0014100700000000, 0.0011695300000000, -0.0002440700000000 ] - [ -0.0003395200000000, 0.0000091500000000, -0.0002648200000000 ] - [ -0.0014100700000000, -0.0011695300000000, -0.0002440700000000 ] - [ -0.0003395200000000, -0.0000091500000000, -0.0002648200000000 ] - [ -0.0000216000000000, -0.0001049200000000, 0.0006418200000000 ] - [ -0.0001423200000000, 0.0000149700000000, 0.0004637300000000 ] - [ -0.0000216000000000, 0.0001049200000000, 0.0006418200000000 ] - [ -0.0001423200000000, -0.0000149700000000, 0.0004637300000000 ]- atom: 33 displacement: [ 0.0099999294242568, 0.0000000000000000, -0.0000375700663103 ] forces: - [ 0.0016470100000000, 0.0000000000000000, -0.0001713000000000 ] - [ 0.0007499000000000, 0.0000000000000000, 0.0003724400000000 ] - [ 0.0008518200000000, 0.0000000000000000, -0.0003759800000000 ] - [ 0.0005385100000000, 0.0000000000000000, 0.0002618700000000 ] - [ -0.0010020400000000, 0.0000000000000000, -0.0022399500000000 ] - [ 0.0008938700000000, 0.0000000000000000, -0.0003450500000000 ] - [ 0.0003003500000000, 0.0000000000000000, -0.0006809900000000 ] - [ 0.0009298500000000, 0.0000000000000000, -0.0001169100000000 ] - [ 0.0004119800000000, -0.0007849500000000, -0.0000721400000000 ] - [ 0.0036440900000000, 0.0038094400000000, 0.0015531200000000 ] - [ 0.0004119800000000, 0.0007849500000000, -0.0000721400000000 ] - [ 0.0036440900000000, -0.0038094400000000, 0.0015531200000000 ] - [ -0.0008594700000000, -0.0001009100000000, 0.0000621400000000 ] - [ -0.0002428800000000, 0.0000411400000000, -0.0000080000000000 ] - [ -0.0008594700000000, 0.0001009100000000, 0.0000621400000000 ] - [ -0.0002428800000000, -0.0000411400000000, -0.0000080000000000 ] - [ 0.0017247200000000, 0.0000000000000000, 0.0009462100000000 ] - [ 0.0000109300000000, 0.0000000000000000, 0.0002101000000000 ] - [ 0.0002655300000000, 0.0000000000000000, 0.0001655900000000 ] - [ 0.0003194500000000, 0.0000000000000000, 0.0001113900000000 ] - [ 0.0002959900000000, 0.0000000000000000, 0.0000955600000000 ] - [ 0.0002352100000000, 0.0000000000000000, 0.0001705800000000 ] - [ 0.0002886900000000, 0.0000000000000000, 0.0001144700000000 ] - [ 0.0002688700000000, 0.0000000000000000, 0.0001372500000000 ] - [ -0.0004173600000000, 0.0000000000000000, 0.0001520500000000 ] - [ 0.0000499400000000, 0.0000000000000000, -0.0000991300000000 ] - [ -0.0000882600000000, 0.0000000000000000, -0.0000892500000000 ] - [ 0.0000711100000000, 0.0000000000000000, -0.0001280300000000 ] - [ 0.0000770800000000, 0.0000000000000000, -0.0002249200000000 ] - [ 0.0002701700000000, 0.0000000000000000, -0.0004891000000000 ] - [ 0.0000488100000000, 0.0000000000000000, -0.0001585400000000 ] - [ 0.0000141300000000, 0.0000000000000000, -0.0000703600000000 ] - [ -0.4297282100000000, 0.0000000000000000, 0.1515393800000000 ] - [ -0.0000992600000000, 0.0000000000000000, -0.0001697700000000 ] - [ -0.0002524200000000, 0.0000000000000000, 0.0000775000000000 ] - [ -0.0000605000000000, 0.0000000000000000, -0.0001421100000000 ] - [ -0.0000834500000000, 0.0000000000000000, -0.0002134200000000 ] - [ -0.0001098000000000, 0.0000000000000000, -0.0000551400000000 ] - [ -0.0000809900000000, 0.0000000000000000, -0.0001952700000000 ] - [ -0.0001326700000000, 0.0000000000000000, -0.0000997900000000 ] - [ -0.0008218900000000, 0.0005047400000000, -0.0004987800000000 ] - [ -0.0002316000000000, -0.0000073800000000, -0.0001085200000000 ] - [ -0.0008218900000000, -0.0005047400000000, -0.0004987800000000 ] - [ -0.0002316000000000, 0.0000073800000000, -0.0001085200000000 ] - [ -0.0002886500000000, 0.0000191000000000, -0.0001747600000000 ] - [ -0.0003092300000000, 0.0000373000000000, -0.0001141900000000 ] - [ -0.0002886500000000, -0.0000191000000000, -0.0001747600000000 ] - [ -0.0003092300000000, -0.0000373000000000, -0.0001141900000000 ] - [ 0.0002534300000000, -0.0012253000000000, 0.0000172700000000 ] - [ 0.0000226700000000, -0.0000548900000000, 0.0001411100000000 ] - [ 0.0002534300000000, 0.0012253000000000, 0.0000172700000000 ] - [ 0.0000226700000000, 0.0000548900000000, 0.0001411100000000 ] - [ -0.0000199300000000, 0.0000094000000000, 0.0000904300000000 ] - [ -0.0000315500000000, 0.0000123600000000, 0.0001425900000000 ] - [ -0.0000199300000000, -0.0000094000000000, 0.0000904300000000 ] - [ -0.0000315500000000, -0.0000123600000000, 0.0001425900000000 ] - [ 0.0000640700000000, -0.0001424200000000, 0.0003164700000000 ] - [ 0.0000508800000000, 0.0000671300000000, 0.0001713000000000 ] - [ 0.0000640700000000, 0.0001424200000000, 0.0003164700000000 ] - [ 0.0000508800000000, -0.0000671300000000, 0.0001713000000000 ] - [ 0.0001286100000000, -0.0000089100000000, 0.0000746700000000 ] - [ 0.0000547600000000, 0.0001048600000000, 0.0001991700000000 ] - [ 0.0001286100000000, 0.0000089100000000, 0.0000746700000000 ] - [ 0.0000547600000000, -0.0001048600000000, 0.0001991700000000 ] - [ -0.0025131300000000, 0.0000000000000000, 0.0012324700000000 ] - [ 0.0002918700000000, 0.0000000000000000, 0.0008252300000000 ] - [ 0.0000159800000000, 0.0000000000000000, 0.0003019100000000 ] - [ -0.0005840800000000, 0.0000000000000000, 0.0002173600000000 ] - [ 0.0001670200000000, 0.0000000000000000, 0.0004340400000000 ] - [ -0.0000807600000000, 0.0000000000000000, 0.0001760800000000 ] - [ 0.0000342100000000, 0.0000000000000000, 0.0004002700000000 ] - [ -0.0000978800000000, 0.0000000000000000, 0.0002034600000000 ] - [ 0.0002608400000000, 0.0000000000000000, -0.0008110800000000 ] - [ -0.0003710200000000, 0.0000000000000000, -0.0003663200000000 ] - [ 0.0001853200000000, 0.0000000000000000, -0.0005113900000000 ] - [ -0.0002406900000000, 0.0000000000000000, -0.0003469900000000 ] - [ -0.0004368000000000, 0.0000000000000000, -0.0001262800000000 ] - [ -0.0004486300000000, 0.0000000000000000, -0.0016157000000000 ] - [ -0.0003004800000000, 0.0000000000000000, -0.0001942100000000 ] - [ 0.0004634800000000, 0.0000000000000000, -0.0005286500000000 ] - [ 0.4180646900000000, 0.0000000000000000, -0.1524584800000000 ] - [ -0.0000655200000000, 0.0000000000000000, -0.0003426500000000 ] - [ 0.0003526100000000, 0.0000000000000000, -0.0002926200000000 ] - [ 0.0000231900000000, 0.0000000000000000, -0.0003693100000000 ] - [ 0.0001527700000000, 0.0000000000000000, 0.0000007200000000 ] - [ 0.0001436400000000, 0.0000000000000000, -0.0003007100000000 ] - [ 0.0001570600000000, 0.0000000000000000, 0.0000021300000000 ] - [ 0.0001779500000000, 0.0000000000000000, -0.0002547700000000 ] - [ 0.0005040300000000, -0.0005383900000000, 0.0004294400000000 ] - [ -0.0001292100000000, -0.0000007900000000, -0.0003323200000000 ] - [ 0.0005040300000000, 0.0005383900000000, 0.0004294400000000 ] - [ -0.0001292100000000, 0.0000007900000000, -0.0003323200000000 ] - [ 0.0000805900000000, 0.0000717400000000, -0.0000204000000000 ] - [ -0.0002687100000000, -0.0000557000000000, -0.0004444900000000 ] - [ 0.0000805900000000, -0.0000717400000000, -0.0000204000000000 ] - [ -0.0002687100000000, 0.0000557000000000, -0.0004444900000000 ] - [ 0.0025524000000000, -0.0001923700000000, -0.0001898800000000 ] - [ -0.0002027300000000, 0.0000743000000000, 0.0004756300000000 ] - [ 0.0025524000000000, 0.0001923700000000, -0.0001898800000000 ] - [ -0.0002027300000000, -0.0000743000000000, 0.0004756300000000 ] - [ -0.0000972200000000, -0.0002386100000000, 0.0006341200000000 ] - [ 0.0001502000000000, 0.0000107600000000, 0.0002623400000000 ] - [ -0.0000972200000000, 0.0002386100000000, 0.0006341200000000 ] - [ 0.0001502000000000, -0.0000107600000000, 0.0002623400000000 ] - [ -0.0003759300000000, 0.0002517000000000, -0.0001562500000000 ] - [ -0.0003762100000000, 0.0000905400000000, 0.0001465600000000 ] - [ -0.0003759300000000, -0.0002517000000000, -0.0001562500000000 ] - [ -0.0003762100000000, -0.0000905400000000, 0.0001465600000000 ] - [ -0.0002438600000000, 0.0000255700000000, 0.0003118700000000 ] - [ 0.0000070300000000, -0.0000602100000000, 0.0003095300000000 ] - [ -0.0002438600000000, -0.0000255700000000, 0.0003118700000000 ] - [ 0.0000070300000000, 0.0000602100000000, 0.0003095300000000 ]- atom: 33 displacement: [ -0.0099999294242568, 0.0000000000000000, 0.0000375700663103 ] forces: - [ -0.0007798500000000, 0.0000000000000000, -0.0000136600000000 ] - [ 0.0001743500000000, 0.0000000000000000, -0.0006234700000000 ] - [ 0.0000536600000000, 0.0000000000000000, 0.0001299500000000 ] - [ 0.0003911800000000, 0.0000000000000000, -0.0005059400000000 ] - [ 0.0019490300000000, 0.0000000000000000, 0.0019909000000000 ] - [ 0.0000241400000000, 0.0000000000000000, 0.0001060500000000 ] - [ 0.0006139300000000, 0.0000000000000000, 0.0004358400000000 ] - [ -0.0000183000000000, 0.0000000000000000, -0.0001227700000000 ] - [ -0.0013401600000000, 0.0007978900000000, 0.0003115900000000 ] - [ -0.0045435600000000, -0.0037776800000000, -0.0013115700000000 ] - [ -0.0013401600000000, -0.0007978900000000, 0.0003115900000000 ] - [ -0.0045435600000000, 0.0037776800000000, -0.0013115700000000 ] - [ -0.0000556100000000, 0.0001042300000000, 0.0002004700000000 ] - [ -0.0006826100000000, -0.0000514400000000, 0.0002644700000000 ] - [ -0.0000556100000000, -0.0001042300000000, 0.0002004700000000 ] - [ -0.0006826100000000, 0.0000514400000000, 0.0002644700000000 ] - [ -0.0011624300000000, 0.0000000000000000, -0.0006905500000000 ] - [ 0.0005609800000000, 0.0000000000000000, 0.0000622700000000 ] - [ 0.0003133400000000, 0.0000000000000000, 0.0001039500000000 ] - [ 0.0002576200000000, 0.0000000000000000, 0.0001569200000000 ] - [ 0.0002826700000000, 0.0000000000000000, 0.0001693300000000 ] - [ 0.0003448400000000, 0.0000000000000000, 0.0000917900000000 ] - [ 0.0002892000000000, 0.0000000000000000, 0.0001574400000000 ] - [ 0.0003100400000000, 0.0000000000000000, 0.0001350600000000 ] - [ 0.0004924800000000, 0.0000000000000000, -0.0003930000000000 ] - [ 0.0000187800000000, 0.0000000000000000, -0.0001553200000000 ] - [ 0.0001664000000000, 0.0000000000000000, -0.0001593300000000 ] - [ -0.0000087300000000, 0.0000000000000000, -0.0001306000000000 ] - [ -0.0000113300000000, 0.0000000000000000, -0.0000280800000000 ] - [ -0.0001936700000000, 0.0000000000000000, 0.0002372200000000 ] - [ 0.0000084200000000, 0.0000000000000000, -0.0001027100000000 ] - [ 0.0000553200000000, 0.0000000000000000, -0.0001825200000000 ] - [ 0.4026752900000000, 0.0000000000000000, -0.1386125000000000 ] - [ -0.0001156900000000, 0.0000000000000000, -0.0001079700000000 ] - [ 0.0000306600000000, 0.0000000000000000, -0.0003569500000000 ] - [ -0.0001596300000000, 0.0000000000000000, -0.0001341100000000 ] - [ -0.0001436900000000, 0.0000000000000000, -0.0000583700000000 ] - [ -0.0001216400000000, 0.0000000000000000, -0.0002151300000000 ] - [ -0.0001427000000000, 0.0000000000000000, -0.0000782400000000 ] - [ -0.0001009800000000, 0.0000000000000000, -0.0001702200000000 ] - [ 0.0002357800000000, -0.0005335100000000, 0.0002313700000000 ] - [ -0.0003504300000000, 0.0000074200000000, -0.0001643600000000 ] - [ 0.0002357800000000, 0.0005335100000000, 0.0002313700000000 ] - [ -0.0003504300000000, -0.0000074200000000, -0.0001643600000000 ] - [ -0.0002923300000000, -0.0000196400000000, -0.0000983300000000 ] - [ -0.0002710600000000, -0.0000373500000000, -0.0001577300000000 ] - [ -0.0002923300000000, 0.0000196400000000, -0.0000983300000000 ] - [ -0.0002710600000000, 0.0000373500000000, -0.0001577300000000 ] - [ -0.0003144200000000, 0.0012311400000000, 0.0002264200000000 ] - [ -0.0000818200000000, 0.0000554600000000, 0.0001199600000000 ] - [ -0.0003144200000000, -0.0012311400000000, 0.0002264200000000 ] - [ -0.0000818200000000, -0.0000554600000000, 0.0001199600000000 ] - [ -0.0000406100000000, -0.0000096500000000, 0.0001724500000000 ] - [ -0.0000241300000000, -0.0000121200000000, 0.0001227000000000 ] - [ -0.0000406100000000, 0.0000096500000000, 0.0001724500000000 ] - [ -0.0000241300000000, 0.0000121200000000, 0.0001227000000000 ] - [ 0.0001694800000000, 0.0001411300000000, -0.0000486600000000 ] - [ 0.0001808200000000, -0.0000678600000000, 0.0000980600000000 ] - [ 0.0001694800000000, -0.0001411300000000, -0.0000486600000000 ] - [ 0.0001808200000000, 0.0000678600000000, 0.0000980600000000 ] - [ 0.0000876200000000, 0.0000087900000000, 0.0002003500000000 ] - [ 0.0001659900000000, -0.0001048900000000, 0.0000738300000000 ] - [ 0.0000876200000000, -0.0000087900000000, 0.0002003500000000 ] - [ 0.0001659900000000, 0.0001048900000000, 0.0000738300000000 ] - [ 0.0024839900000000, 0.0000000000000000, -0.0007780700000000 ] - [ -0.0003628700000000, 0.0000000000000000, -0.0003526400000000 ] - [ -0.0000817300000000, 0.0000000000000000, 0.0001607400000000 ] - [ 0.0005095300000000, 0.0000000000000000, 0.0002597000000000 ] - [ -0.0002387200000000, 0.0000000000000000, 0.0000228700000000 ] - [ 0.0000104200000000, 0.0000000000000000, 0.0002900700000000 ] - [ -0.0001064500000000, 0.0000000000000000, 0.0000717400000000 ] - [ 0.0000261200000000, 0.0000000000000000, 0.0002720000000000 ] - [ -0.0004301800000000, 0.0000000000000000, 0.0000264500000000 ] - [ 0.0002361600000000, 0.0000000000000000, -0.0003996900000000 ] - [ -0.0003402600000000, 0.0000000000000000, -0.0002561100000000 ] - [ 0.0000951800000000, 0.0000000000000000, -0.0004245600000000 ] - [ 0.0002996900000000, 0.0000000000000000, -0.0006467900000000 ] - [ 0.0002921800000000, 0.0000000000000000, 0.0008318100000000 ] - [ 0.0001471500000000, 0.0000000000000000, -0.0005892300000000 ] - [ -0.0006231300000000, 0.0000000000000000, -0.0002470000000000 ] - [ -0.3909371900000000, 0.0000000000000000, 0.1388380200000000 ] - [ 0.0004192700000000, 0.0000000000000000, -0.0000842100000000 ] - [ -0.0000027300000000, 0.0000000000000000, -0.0001223900000000 ] - [ 0.0003256400000000, 0.0000000000000000, -0.0000585100000000 ] - [ 0.0001934000000000, 0.0000000000000000, -0.0004348700000000 ] - [ 0.0002015700000000, 0.0000000000000000, -0.0001358800000000 ] - [ 0.0001991800000000, 0.0000000000000000, -0.0004401300000000 ] - [ 0.0001619900000000, 0.0000000000000000, -0.0001788200000000 ] - [ -0.0004339200000000, 0.0005582400000000, -0.0009135400000000 ] - [ 0.0001936500000000, -0.0000002600000000, -0.0001387400000000 ] - [ -0.0004339200000000, -0.0005582400000000, -0.0009135400000000 ] - [ 0.0001936500000000, 0.0000002600000000, -0.0001387400000000 ] - [ -0.0000139400000000, -0.0000747100000000, -0.0004557900000000 ] - [ 0.0003278100000000, 0.0000559000000000, -0.0000174200000000 ] - [ -0.0000139400000000, 0.0000747100000000, -0.0004557900000000 ] - [ 0.0003278100000000, -0.0000559000000000, -0.0000174200000000 ] - [ -0.0024146200000000, 0.0001848800000000, 0.0009697700000000 ] - [ 0.0003524600000000, -0.0000748800000000, 0.0002966900000000 ] - [ -0.0024146200000000, -0.0001848800000000, 0.0009697700000000 ] - [ 0.0003524600000000, 0.0000748800000000, 0.0002966900000000 ] - [ 0.0002540600000000, 0.0002372100000000, 0.0001364600000000 ] - [ -0.0000045200000000, -0.0000102300000000, 0.0005120900000000 ] - [ 0.0002540600000000, -0.0002372100000000, 0.0001364600000000 ] - [ -0.0000045200000000, 0.0000102300000000, 0.0005120900000000 ] - [ 0.0000386200000000, -0.0002525200000000, 0.0005868400000000 ] - [ 0.0000366000000000, -0.0000853700000000, 0.0002856500000000 ] - [ 0.0000386200000000, 0.0002525200000000, 0.0005868400000000 ] - [ 0.0000366000000000, 0.0000853700000000, 0.0002856500000000 ] - [ -0.0001009400000000, -0.0000284100000000, 0.0001093500000000 ] - [ -0.0003441600000000, 0.0000589900000000, 0.0001077700000000 ] - [ -0.0001009400000000, 0.0000284100000000, 0.0001093500000000 ] - [ -0.0003441600000000, -0.0000589900000000, 0.0001077700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004701800000000, 0.0007891500000000, -0.0001230600000000 ] - [ 0.0004714400000000, -0.0002135400000000, -0.0001104700000000 ] - [ 0.0004719900000000, 0.0005034000000000, -0.0001405000000000 ] - [ 0.0004646700000000, 0.0002051200000000, -0.0001219600000000 ] - [ 0.0004817900000000, -0.0038462600000000, -0.0001414800000000 ] - [ 0.0004668400000000, -0.0000720900000000, -0.0001212900000000 ] - [ 0.0004600800000000, 0.0033951900000000, -0.0001199100000000 ] - [ 0.0004666300000000, 0.0000751300000000, -0.0001159800000000 ] - [ -0.0007961100000000, -0.0000105600000000, 0.0001869700000000 ] - [ 0.0068241000000000, 0.0023446300000000, 0.0010536500000000 ] - [ -0.0001241500000000, 0.0000159700000000, 0.0000363200000000 ] - [ -0.0077005900000000, 0.0024140100000000, -0.0007571000000000 ] - [ -0.0008226600000000, -0.0000046200000000, -0.0003483400000000 ] - [ -0.0004771800000000, -0.0000022200000000, 0.0002305600000000 ] - [ -0.0000945100000000, -0.0000142800000000, 0.0005954600000000 ] - [ -0.0004542100000000, -0.0000016700000000, 0.0000295900000000 ] - [ 0.0003016100000000, -0.0006591800000000, 0.0001361100000000 ] - [ 0.0002854200000000, 0.0001516100000000, 0.0001309000000000 ] - [ 0.0002882100000000, 0.0002933700000000, 0.0001352700000000 ] - [ 0.0002920000000000, -0.0001181400000000, 0.0001223500000000 ] - [ 0.0002902500000000, 0.0000256200000000, 0.0001309200000000 ] - [ 0.0002923500000000, -0.0000315200000000, 0.0001185500000000 ] - [ 0.0002892100000000, -0.0000397800000000, 0.0001374900000000 ] - [ 0.0002892800000000, 0.0000346000000000, 0.0001363000000000 ] - [ 0.0000331400000000, -0.0006602300000000, -0.0001183000000000 ] - [ 0.0000273700000000, 0.0000263100000000, -0.0001326400000000 ] - [ 0.0000225900000000, 0.0002936400000000, -0.0001360600000000 ] - [ 0.0000287000000000, -0.0000405100000000, -0.0001316700000000 ] - [ 0.0000296500000000, -0.0000318000000000, -0.0001304300000000 ] - [ 0.0000217500000000, 0.0001520600000000, -0.0001336800000000 ] - [ 0.0000419700000000, 0.0000349300000000, -0.0001192200000000 ] - [ 0.0000318100000000, -0.0001186100000000, -0.0001272600000000 ] - [ 0.0019442100000000, -0.0082388200000000, -0.0008617400000000 ] - [ -0.0001168000000000, 0.0000154200000000, -0.0001347600000000 ] - [ -0.0001205500000000, 0.0011685400000000, -0.0001345500000000 ] - [ -0.0001218100000000, -0.0000164900000000, -0.0001330200000000 ] - [ -0.0001104200000000, -0.0000194100000000, -0.0001364500000000 ] - [ -0.0001143600000000, -0.0000123900000000, -0.0001353500000000 ] - [ -0.0001239300000000, 0.0000313400000000, -0.0001316900000000 ] - [ -0.0001183500000000, 0.0000097200000000, -0.0001337400000000 ] - [ 0.0000291900000000, 0.0017841300000000, -0.0013631800000000 ] - [ -0.0003176200000000, 0.0000003900000000, -0.0001342700000000 ] - [ -0.0006259200000000, 0.0017811600000000, 0.0010876500000000 ] - [ -0.0002644400000000, 0.0000007500000000, -0.0001314400000000 ] - [ -0.0002028200000000, 0.0000002300000000, -0.0001422200000000 ] - [ -0.0003230200000000, -0.0000038800000000, -0.0001370600000000 ] - [ -0.0003806100000000, 0.0000014100000000, -0.0001078800000000 ] - [ -0.0002591100000000, -0.0000033700000000, -0.0001316700000000 ] - [ -0.0023933200000000, 0.0017846900000000, 0.0009022300000000 ] - [ -0.0000361000000000, -0.0000001100000000, 0.0001083200000000 ] - [ 0.0023028300000000, 0.0017822900000000, -0.0006362300000000 ] - [ -0.0000239800000000, 0.0000019500000000, 0.0001508500000000 ] - [ -0.0000266900000000, -0.0000041200000000, 0.0000687600000000 ] - [ -0.0000318300000000, 0.0000013000000000, 0.0001338400000000 ] - [ -0.0000454700000000, -0.0000029600000000, 0.0001826200000000 ] - [ -0.0000422300000000, -0.0000000400000000, 0.0001161200000000 ] - [ -0.0000352100000000, 0.0000735500000000, -0.0001153800000000 ] - [ 0.0001827400000000, 0.0003394800000000, 0.0000927900000000 ] - [ 0.0002621500000000, 0.0000768200000000, 0.0003863500000000 ] - [ 0.0000485800000000, 0.0003412300000000, 0.0001731100000000 ] - [ 0.0001149900000000, 0.0000002800000000, 0.0001323900000000 ] - [ 0.0002153400000000, -0.0000050000000000, 0.0002516300000000 ] - [ 0.0001033700000000, 0.0000014400000000, 0.0001421200000000 ] - [ 0.0000092500000000, -0.0000037600000000, 0.0000210100000000 ] - [ -0.0000569200000000, 0.0012303200000000, 0.0002531400000000 ] - [ -0.0000370900000000, 0.0002715600000000, 0.0002485700000000 ] - [ -0.0000346800000000, -0.0009146800000000, 0.0002375100000000 ] - [ -0.0000492200000000, -0.0004371800000000, 0.0002549800000000 ] - [ -0.0000445300000000, 0.0001430800000000, 0.0002422000000000 ] - [ -0.0000517600000000, 0.0000497600000000, 0.0002520700000000 ] - [ -0.0000409200000000, -0.0001672100000000, 0.0002389900000000 ] - [ -0.0000438800000000, -0.0000522100000000, 0.0002371300000000 ] - [ -0.0000930200000000, 0.0004552600000000, -0.0004126600000000 ] - [ -0.0000777400000000, -0.0000802700000000, -0.0003998600000000 ] - [ -0.0000796100000000, -0.0003314200000000, -0.0003922900000000 ] - [ -0.0000765500000000, 0.0001584600000000, -0.0003992700000000 ] - [ -0.0000737700000000, 0.0000308500000000, -0.0003957100000000 ] - [ -0.0000723800000000, 0.0004880000000000, -0.0003893600000000 ] - [ -0.0000860700000000, -0.0000320500000000, -0.0004074400000000 ] - [ -0.0000906000000000, -0.0003670000000000, -0.0004025700000000 ] - [ -0.0019082000000000, 0.0047919200000000, 0.0005397100000000 ] - [ 0.0001825900000000, 0.0000188200000000, -0.0002088800000000 ] - [ 0.0001890900000000, -0.0017763200000000, -0.0002093200000000 ] - [ 0.0001924700000000, -0.0000199500000000, -0.0002147200000000 ] - [ 0.0001843300000000, 0.0000569100000000, -0.0002114800000000 ] - [ 0.0001896000000000, 0.0001001300000000, -0.0002150200000000 ] - [ 0.0002012400000000, -0.0000429500000000, -0.0002148300000000 ] - [ 0.0001934000000000, -0.0000917300000000, -0.0002144100000000 ] - [ -0.0003718500000000, -0.0007992700000000, 0.0006175700000000 ] - [ 0.0000755700000000, 0.0000014300000000, -0.0002428900000000 ] - [ 0.0004642000000000, -0.0008186000000000, -0.0011054500000000 ] - [ 0.0000030300000000, -0.0000007700000000, -0.0002494900000000 ] - [ 0.0001047300000000, -0.0000238700000000, -0.0004742100000000 ] - [ 0.0000079300000000, -0.0000044000000000, -0.0003999500000000 ] - [ -0.0000059100000000, -0.0000194900000000, -0.0000276300000000 ] - [ 0.0000665600000000, -0.0000031000000000, -0.0000968200000000 ] - [ 0.0012444600000000, -0.0043185700000000, -0.0050853000000000 ] - [ 0.0001040800000000, -0.0000025800000000, 0.0004249100000000 ] - [ -0.0010778800000000, -0.0043299300000000, 0.0058451400000000 ] - [ 0.0000688600000000, 0.0000024900000000, 0.0003850400000000 ] - [ -0.0000427700000000, -0.0000830500000000, 0.0004542900000000 ] - [ 0.0001154700000000, 0.0000035100000000, 0.0004001400000000 ] - [ 0.0002085100000000, -0.0000843600000000, 0.0003450800000000 ] - [ 0.0000514100000000, -0.0000011700000000, 0.0004140600000000 ] - [ 0.0000886700000000, -0.0000406500000000, 0.0003860200000000 ] - [ 0.0007303200000000, 0.0006871800000000, -0.0001770400000000 ] - [ -0.0004560300000000, -0.0000481800000000, 0.0000367700000000 ] - [ -0.0011036400000000, 0.0006726400000000, 0.0005950000000000 ] - [ -0.0002173400000000, -0.0000042400000000, 0.0002418000000000 ] - [ -0.0001143200000000, -0.0000159000000000, -0.0000934000000000 ] - [ -0.0001572900000000, -0.0000028500000000, 0.0001857900000000 ] - [ -0.0002542000000000, -0.0000239000000000, 0.0005038300000000 ]- atom: 33 displacement: [ -0.0049679261825285, 0.0000000000000000, 0.0086786928419520 ] forces: - [ -0.0041577100000000, 0.0000000000000000, 0.0025631000000000 ] - [ 0.0012873900000000, 0.0000000000000000, -0.0004262000000000 ] - [ -0.0009940200000000, 0.0000000000000000, 0.0000981400000000 ] - [ 0.0008826300000000, 0.0000000000000000, -0.0003403100000000 ] - [ -0.0015197500000000, 0.0000000000000000, 0.0053965300000000 ] - [ 0.0001791100000000, 0.0000000000000000, -0.0000357800000000 ] - [ 0.0000608300000000, 0.0000000000000000, 0.0014746000000000 ] - [ 0.0002624700000000, 0.0000000000000000, 0.0000931100000000 ] - [ -0.0014622600000000, 0.0003610000000000, -0.0001972500000000 ] - [ 0.0010571200000000, -0.0009391400000000, -0.0026258800000000 ] - [ -0.0014622600000000, -0.0003610000000000, -0.0001972500000000 ] - [ 0.0010571200000000, 0.0009391400000000, -0.0026258800000000 ] - [ 0.0000830400000000, -0.0002565800000000, 0.0013106400000000 ] - [ -0.0005809600000000, 0.0000318400000000, 0.0007775400000000 ] - [ 0.0000830400000000, 0.0002565800000000, 0.0013106400000000 ] - [ -0.0005809600000000, -0.0000318400000000, 0.0007775400000000 ] - [ -0.0000031900000000, 0.0000000000000000, -0.0005588300000000 ] - [ -0.0000028100000000, 0.0000000000000000, 0.0002385000000000 ] - [ 0.0002112000000000, 0.0000000000000000, -0.0000555700000000 ] - [ 0.0002601900000000, 0.0000000000000000, 0.0000912300000000 ] - [ 0.0002831600000000, 0.0000000000000000, 0.0001440400000000 ] - [ 0.0003601300000000, 0.0000000000000000, 0.0002265700000000 ] - [ 0.0002565900000000, 0.0000000000000000, 0.0001657200000000 ] - [ 0.0003741500000000, 0.0000000000000000, 0.0002076800000000 ] - [ 0.0007826600000000, 0.0000000000000000, 0.0010922500000000 ] - [ 0.0000231300000000, 0.0000000000000000, -0.0001523500000000 ] - [ 0.0002382100000000, 0.0000000000000000, -0.0002317400000000 ] - [ 0.0000211600000000, 0.0000000000000000, -0.0001497100000000 ] - [ -0.0000824700000000, 0.0000000000000000, -0.0000525400000000 ] - [ 0.0000886200000000, 0.0000000000000000, -0.0002446100000000 ] - [ -0.0000774900000000, 0.0000000000000000, -0.0000795800000000 ] - [ 0.0000884200000000, 0.0000000000000000, -0.0001602500000000 ] - [ 0.3224416000000000, 0.0000000000000000, -0.1286190900000000 ] - [ -0.0001406100000000, 0.0000000000000000, -0.0000998200000000 ] - [ 0.0001452200000000, 0.0000000000000000, -0.0007725100000000 ] - [ -0.0001390700000000, 0.0000000000000000, -0.0001244500000000 ] - [ -0.0001947400000000, 0.0000000000000000, -0.0001128900000000 ] - [ -0.0000505600000000, 0.0000000000000000, -0.0000648000000000 ] - [ -0.0001801300000000, 0.0000000000000000, -0.0000955600000000 ] - [ -0.0000725900000000, 0.0000000000000000, -0.0001111300000000 ] - [ -0.0002206600000000, -0.0023448300000000, 0.0002394500000000 ] - [ -0.0003307000000000, 0.0000029000000000, -0.0001660700000000 ] - [ -0.0002206600000000, 0.0023448300000000, 0.0002394500000000 ] - [ -0.0003307000000000, -0.0000029000000000, -0.0001660700000000 ] - [ -0.0003038600000000, -0.0000048700000000, -0.0000876700000000 ] - [ -0.0001777700000000, 0.0000145800000000, -0.0000623500000000 ] - [ -0.0003038600000000, 0.0000048700000000, -0.0000876700000000 ] - [ -0.0001777700000000, -0.0000145800000000, -0.0000623500000000 ] - [ -0.0003872300000000, 0.0008949000000000, -0.0003435200000000 ] - [ -0.0000695500000000, -0.0000327800000000, 0.0001132500000000 ] - [ -0.0003872300000000, -0.0008949000000000, -0.0003435200000000 ] - [ -0.0000695500000000, 0.0000327800000000, 0.0001132500000000 ] - [ -0.0001547500000000, 0.0000206100000000, 0.0002119900000000 ] - [ 0.0000165400000000, 0.0000146000000000, 0.0001682700000000 ] - [ -0.0001547500000000, -0.0000206100000000, 0.0002119900000000 ] - [ 0.0000165400000000, -0.0000146000000000, 0.0001682700000000 ] - [ 0.0003012300000000, -0.0001491700000000, 0.0000103800000000 ] - [ 0.0001772600000000, -0.0000671300000000, 0.0002250900000000 ] - [ 0.0003012300000000, 0.0001491700000000, 0.0000103800000000 ] - [ 0.0001772600000000, 0.0000671300000000, 0.0002250900000000 ] - [ 0.0000461200000000, 0.0000046000000000, 0.0001955200000000 ] - [ 0.0001947500000000, 0.0000464000000000, 0.0002214300000000 ] - [ 0.0000461200000000, -0.0000046000000000, 0.0001955200000000 ] - [ 0.0001947500000000, -0.0000464000000000, 0.0002214300000000 ] - [ 0.0020681700000000, 0.0000000000000000, 0.0001649000000000 ] - [ 0.0011048100000000, 0.0000000000000000, 0.0008688100000000 ] - [ 0.0006433000000000, 0.0000000000000000, 0.0004716000000000 ] - [ 0.0001088100000000, 0.0000000000000000, 0.0002657200000000 ] - [ 0.0002891800000000, 0.0000000000000000, -0.0000025400000000 ] - [ -0.0001979600000000, 0.0000000000000000, 0.0000159100000000 ] - [ 0.0001203000000000, 0.0000000000000000, -0.0001641500000000 ] - [ -0.0001952100000000, 0.0000000000000000, 0.0000407100000000 ] - [ -0.0007181700000000, 0.0000000000000000, -0.0009590900000000 ] - [ 0.0001381700000000, 0.0000000000000000, -0.0005375300000000 ] - [ -0.0005740200000000, 0.0000000000000000, -0.0003362300000000 ] - [ 0.0002164600000000, 0.0000000000000000, -0.0005540000000000 ] - [ 0.0003443900000000, 0.0000000000000000, -0.0005716700000000 ] - [ -0.0012011700000000, 0.0000000000000000, -0.0002295800000000 ] - [ 0.0002674700000000, 0.0000000000000000, -0.0005473600000000 ] - [ -0.0010813700000000, 0.0000000000000000, -0.0001069700000000 ] - [ -0.3181699600000000, 0.0000000000000000, 0.1263664900000000 ] - [ 0.0003407100000000, 0.0000000000000000, 0.0000315000000000 ] - [ -0.0000330300000000, 0.0000000000000000, 0.0006914500000000 ] - [ 0.0002791100000000, 0.0000000000000000, 0.0000251400000000 ] - [ 0.0003622800000000, 0.0000000000000000, -0.0007745900000000 ] - [ 0.0000403200000000, 0.0000000000000000, -0.0005614700000000 ] - [ 0.0003167200000000, 0.0000000000000000, -0.0007283400000000 ] - [ 0.0000299400000000, 0.0000000000000000, -0.0004747800000000 ] - [ 0.0005824700000000, 0.0017131600000000, -0.0017547500000000 ] - [ -0.0000271900000000, 0.0000149000000000, -0.0002462700000000 ] - [ 0.0005824700000000, -0.0017131600000000, -0.0017547500000000 ] - [ -0.0000271900000000, -0.0000149000000000, -0.0002462700000000 ] - [ 0.0004968100000000, -0.0000634700000000, -0.0003709100000000 ] - [ -0.0001032600000000, -0.0000464900000000, -0.0001071300000000 ] - [ 0.0004968100000000, 0.0000634700000000, -0.0003709100000000 ] - [ -0.0001032600000000, 0.0000464900000000, -0.0001071300000000 ] - [ -0.0014220600000000, -0.0027892700000000, 0.0004454700000000 ] - [ 0.0003398600000000, 0.0000421500000000, 0.0003474900000000 ] - [ -0.0014220600000000, 0.0027892700000000, 0.0004454700000000 ] - [ 0.0003398600000000, -0.0000421500000000, 0.0003474900000000 ] - [ 0.0004341400000000, -0.0003127500000000, 0.0000819100000000 ] - [ -0.0002378600000000, 0.0000504100000000, 0.0003569300000000 ] - [ 0.0004341400000000, 0.0003127500000000, 0.0000819100000000 ] - [ -0.0002378600000000, -0.0000504100000000, 0.0003569300000000 ] - [ -0.0002751500000000, 0.0000536000000000, 0.0006959500000000 ] - [ -0.0001225400000000, 0.0000128800000000, 0.0001858200000000 ] - [ -0.0002751500000000, -0.0000536000000000, 0.0006959500000000 ] - [ -0.0001225400000000, -0.0000128800000000, 0.0001858200000000 ] - [ -0.0000645000000000, 0.0000022300000000, -0.0000772900000000 ] - [ -0.0003545000000000, -0.0000762100000000, -0.0003968800000000 ] - [ -0.0000645000000000, -0.0000022300000000, -0.0000772900000000 ] - [ -0.0003545000000000, 0.0000762100000000, -0.0003968800000000 ]- atom: 33 displacement: [ 0.0049679261825285, 0.0000000000000000, -0.0086786928419520 ] forces: - [ 0.0051337300000000, 0.0000000000000000, -0.0027862300000000 ] - [ -0.0003674700000000, 0.0000000000000000, 0.0001853900000000 ] - [ 0.0019308700000000, 0.0000000000000000, -0.0003388700000000 ] - [ 0.0000364300000000, 0.0000000000000000, 0.0000998000000000 ] - [ 0.0024354900000000, 0.0000000000000000, -0.0055690100000000 ] - [ 0.0007336000000000, 0.0000000000000000, -0.0002180500000000 ] - [ 0.0008557500000000, 0.0000000000000000, -0.0016958300000000 ] - [ 0.0006471000000000, 0.0000000000000000, -0.0003496100000000 ] - [ 0.0005286400000000, -0.0003610200000000, 0.0004317200000000 ] - [ -0.0020283800000000, 0.0008264600000000, 0.0028151000000000 ] - [ 0.0005286400000000, 0.0003610200000000, 0.0004317200000000 ] - [ -0.0020283800000000, -0.0008264600000000, 0.0028151000000000 ] - [ -0.0009996300000000, 0.0002493200000000, -0.0010717400000000 ] - [ -0.0003453900000000, -0.0000409900000000, -0.0005224700000000 ] - [ -0.0009996300000000, -0.0002493200000000, -0.0010717400000000 ] - [ -0.0003453900000000, 0.0000409900000000, -0.0005224700000000 ] - [ 0.0005908500000000, 0.0000000000000000, 0.0008278800000000 ] - [ 0.0005754900000000, 0.0000000000000000, 0.0000333500000000 ] - [ 0.0003671000000000, 0.0000000000000000, 0.0003253800000000 ] - [ 0.0003192700000000, 0.0000000000000000, 0.0001798000000000 ] - [ 0.0002978500000000, 0.0000000000000000, 0.0001175800000000 ] - [ 0.0002211700000000, 0.0000000000000000, 0.0000446700000000 ] - [ 0.0003232600000000, 0.0000000000000000, 0.0001061800000000 ] - [ 0.0002071600000000, 0.0000000000000000, 0.0000618300000000 ] - [ -0.0007285100000000, 0.0000000000000000, -0.0013503900000000 ] - [ 0.0000415900000000, 0.0000000000000000, -0.0001021800000000 ] - [ -0.0001720100000000, 0.0000000000000000, -0.0000225900000000 ] - [ 0.0000385200000000, 0.0000000000000000, -0.0001086700000000 ] - [ 0.0001436800000000, 0.0000000000000000, -0.0002051800000000 ] - [ -0.0000253700000000, 0.0000000000000000, -0.0000051600000000 ] - [ 0.0001354500000000, 0.0000000000000000, -0.0001808200000000 ] - [ -0.0000190400000000, 0.0000000000000000, -0.0000938300000000 ] - [ -0.3416455900000000, 0.0000000000000000, 0.1307580000000000 ] - [ -0.0000842000000000, 0.0000000000000000, -0.0001730300000000 ] - [ -0.0003675000000000, 0.0000000000000000, 0.0004926800000000 ] - [ -0.0000849700000000, 0.0000000000000000, -0.0001489200000000 ] - [ -0.0000335500000000, 0.0000000000000000, -0.0001576500000000 ] - [ -0.0001780600000000, 0.0000000000000000, -0.0002076400000000 ] - [ -0.0000459100000000, 0.0000000000000000, -0.0001765300000000 ] - [ -0.0001505400000000, 0.0000000000000000, -0.0001625800000000 ] - [ -0.0003610200000000, 0.0023604900000000, -0.0004991400000000 ] - [ -0.0002506100000000, -0.0000029700000000, -0.0001055600000000 ] - [ -0.0003610200000000, -0.0023604900000000, -0.0004991400000000 ] - [ -0.0002506100000000, 0.0000029700000000, -0.0001055600000000 ] - [ -0.0002760600000000, 0.0000046300000000, -0.0001836800000000 ] - [ -0.0004017900000000, -0.0000154300000000, -0.0002108700000000 ] - [ -0.0002760600000000, -0.0000046300000000, -0.0001836800000000 ] - [ -0.0004017900000000, 0.0000154300000000, -0.0002108700000000 ] - [ 0.0003255100000000, -0.0008952000000000, 0.0005868900000000 ] - [ 0.0000022000000000, 0.0000325900000000, 0.0001418400000000 ] - [ 0.0003255100000000, 0.0008952000000000, 0.0005868900000000 ] - [ 0.0000022000000000, -0.0000325900000000, 0.0001418400000000 ] - [ 0.0000904200000000, -0.0000216200000000, 0.0000447000000000 ] - [ -0.0000762600000000, -0.0000147300000000, 0.0000917800000000 ] - [ 0.0000904200000000, 0.0000216200000000, 0.0000447000000000 ] - [ -0.0000762600000000, 0.0000147300000000, 0.0000917800000000 ] - [ -0.0000707300000000, 0.0001478900000000, 0.0002611900000000 ] - [ 0.0000481200000000, 0.0000697000000000, 0.0000473700000000 ] - [ -0.0000707300000000, -0.0001478900000000, 0.0002611900000000 ] - [ 0.0000481200000000, -0.0000697000000000, 0.0000473700000000 ] - [ 0.0001770800000000, -0.0000047300000000, 0.0000785600000000 ] - [ 0.0000331800000000, -0.0000476500000000, 0.0000504000000000 ] - [ 0.0001770800000000, 0.0000047300000000, 0.0000785600000000 ] - [ 0.0000331800000000, 0.0000476500000000, 0.0000504000000000 ] - [ -0.0021075200000000, 0.0000000000000000, 0.0002970300000000 ] - [ -0.0011520000000000, 0.0000000000000000, -0.0004056200000000 ] - [ -0.0006875800000000, 0.0000000000000000, -0.0000137200000000 ] - [ -0.0001597400000000, 0.0000000000000000, 0.0001967300000000 ] - [ -0.0003530700000000, 0.0000000000000000, 0.0004651500000000 ] - [ 0.0001411500000000, 0.0000000000000000, 0.0004381200000000 ] - [ -0.0001782500000000, 0.0000000000000000, 0.0006201500000000 ] - [ 0.0001389000000000, 0.0000000000000000, 0.0004178500000000 ] - [ 0.0005754000000000, 0.0000000000000000, 0.0001993700000000 ] - [ -0.0002762600000000, 0.0000000000000000, -0.0002259000000000 ] - [ 0.0004299200000000, 0.0000000000000000, -0.0004198000000000 ] - [ -0.0003548300000000, 0.0000000000000000, -0.0002078900000000 ] - [ -0.0004806800000000, 0.0000000000000000, -0.0001860700000000 ] - [ 0.0010585900000000, 0.0000000000000000, -0.0004989800000000 ] - [ -0.0004014400000000, 0.0000000000000000, -0.0002087800000000 ] - [ 0.0009165200000000, 0.0000000000000000, -0.0006483000000000 ] - [ 0.3375820800000000, 0.0000000000000000, -0.1292214400000000 ] - [ -0.0000096200000000, 0.0000000000000000, -0.0004603100000000 ] - [ 0.0003493800000000, 0.0000000000000000, -0.0011188100000000 ] - [ 0.0000500300000000, 0.0000000000000000, -0.0004534000000000 ] - [ -0.0000319900000000, 0.0000000000000000, 0.0003370400000000 ] - [ 0.0002900400000000, 0.0000000000000000, 0.0001339200000000 ] - [ 0.0000136100000000, 0.0000000000000000, 0.0002883900000000 ] - [ 0.0002903200000000, 0.0000000000000000, 0.0000505400000000 ] - [ -0.0005358700000000, -0.0017314200000000, 0.0013074000000000 ] - [ 0.0000858900000000, -0.0000145400000000, -0.0002090800000000 ] - [ -0.0005358700000000, 0.0017314200000000, 0.0013074000000000 ] - [ 0.0000858900000000, 0.0000145400000000, -0.0002090800000000 ] - [ -0.0004344800000000, 0.0000647100000000, -0.0000867300000000 ] - [ 0.0001630300000000, 0.0000476700000000, -0.0003454000000000 ] - [ -0.0004344800000000, -0.0000647100000000, -0.0000867300000000 ] - [ 0.0001630300000000, -0.0000476700000000, -0.0003454000000000 ] - [ 0.0015233800000000, 0.0027546600000000, 0.0003164100000000 ] - [ -0.0001889500000000, -0.0000416700000000, 0.0004105500000000 ] - [ 0.0015233800000000, -0.0027546600000000, 0.0003164100000000 ] - [ -0.0001889500000000, 0.0000416700000000, 0.0004105500000000 ] - [ -0.0002847500000000, 0.0003181600000000, 0.0006734100000000 ] - [ 0.0003782200000000, -0.0000504900000000, 0.0003994600000000 ] - [ -0.0002847500000000, -0.0003181600000000, 0.0006734100000000 ] - [ 0.0003782200000000, 0.0000504900000000, 0.0003994600000000 ] - [ -0.0000564600000000, -0.0000533000000000, -0.0002615000000000 ] - [ -0.0001922100000000, 0.0000021700000000, 0.0002333900000000 ] - [ -0.0000564600000000, 0.0000533000000000, -0.0002615000000000 ] - [ -0.0001922100000000, -0.0000021700000000, 0.0002333900000000 ] - [ -0.0002610400000000, -0.0000011400000000, 0.0005080500000000 ] - [ 0.0000206800000000, 0.0000780500000000, 0.0008203900000000 ] - [ -0.0002610400000000, 0.0000011400000000, 0.0005080500000000 ] - [ 0.0000206800000000, -0.0000780500000000, 0.0008203900000000 ]- atom: 65 displacement: [ 0.0099999294242568, 0.0000000000000000, -0.0000375700663103 ] forces: - [ -0.0003780800000000, 0.0000000000000000, 0.0017863800000000 ] - [ 0.0012720200000000, 0.0000000000000000, -0.0051129000000000 ] - [ -0.0000592900000000, 0.0000000000000000, 0.0011705600000000 ] - [ 0.0007285900000000, 0.0000000000000000, -0.0032767000000000 ] - [ 0.0105334700000000, 0.0000000000000000, -0.0035423500000000 ] - [ -0.0035865700000000, 0.0000000000000000, 0.0011830700000000 ] - [ 0.0050676300000000, 0.0000000000000000, -0.0029190900000000 ] - [ -0.0031797000000000, 0.0000000000000000, 0.0010956500000000 ] - [ 0.0123789800000000, -0.0020509700000000, 0.0028416800000000 ] - [ -0.0061657800000000, -0.0006070800000000, 0.0003925000000000 ] - [ 0.0123789800000000, 0.0020509700000000, 0.0028416800000000 ] - [ -0.0061657800000000, 0.0006070800000000, 0.0003925000000000 ] - [ 0.0001117600000000, -0.0002844900000000, 0.0011390500000000 ] - [ -0.0010395500000000, -0.0002635500000000, -0.0022054300000000 ] - [ 0.0001117600000000, 0.0002844900000000, 0.0011390500000000 ] - [ -0.0010395500000000, 0.0002635500000000, -0.0022054300000000 ] - [ 0.0221203300000000, 0.0000000000000000, -0.0745731100000000 ] - [ -0.0001659200000000, 0.0000000000000000, -0.0000255300000000 ] - [ 0.0009894700000000, 0.0000000000000000, 0.0005151700000000 ] - [ -0.0000387400000000, 0.0000000000000000, -0.0000133700000000 ] - [ 0.0003509600000000, 0.0000000000000000, 0.0004457900000000 ] - [ 0.0000774500000000, 0.0000000000000000, -0.0001869000000000 ] - [ 0.0003379500000000, 0.0000000000000000, 0.0004150200000000 ] - [ 0.0000986000000000, 0.0000000000000000, -0.0001771100000000 ] - [ -0.0001412700000000, 0.0000000000000000, 0.0005936200000000 ] - [ -0.0003408400000000, 0.0000000000000000, -0.0003927500000000 ] - [ 0.0003218800000000, 0.0000000000000000, -0.0000226100000000 ] - [ -0.0002779300000000, 0.0000000000000000, -0.0002799800000000 ] - [ 0.0007134400000000, 0.0000000000000000, 0.0004821400000000 ] - [ -0.0002023000000000, 0.0000000000000000, -0.0001891100000000 ] - [ 0.0007709800000000, 0.0000000000000000, -0.0001043300000000 ] - [ -0.0002551200000000, 0.0000000000000000, -0.0000980600000000 ] - [ -0.0026270900000000, 0.0000000000000000, 0.0008517500000000 ] - [ 0.0002143700000000, 0.0000000000000000, 0.0013462700000000 ] - [ -0.0000581800000000, 0.0000000000000000, 0.0006689400000000 ] - [ -0.0006543400000000, 0.0000000000000000, -0.0002865400000000 ] - [ 0.0000978400000000, 0.0000000000000000, 0.0003609600000000 ] - [ -0.0001536500000000, 0.0000000000000000, -0.0003507500000000 ] - [ -0.0000345100000000, 0.0000000000000000, 0.0000857700000000 ] - [ -0.0001670100000000, 0.0000000000000000, -0.0003584300000000 ] - [ -0.0003474600000000, -0.0002871000000000, 0.0003203800000000 ] - [ -0.0007295700000000, 0.0002220700000000, -0.0005907600000000 ] - [ -0.0003474600000000, 0.0002871000000000, 0.0003203800000000 ] - [ -0.0007295700000000, -0.0002220700000000, -0.0005907600000000 ] - [ -0.0004469100000000, -0.0001258900000000, -0.0000397800000000 ] - [ -0.0004345500000000, -0.0000140200000000, -0.0002827400000000 ] - [ -0.0004469100000000, 0.0001258900000000, -0.0000397800000000 ] - [ -0.0004345500000000, 0.0000140200000000, -0.0002827400000000 ] - [ 0.0007815900000000, -0.0053181800000000, 0.0016847900000000 ] - [ -0.0004685400000000, 0.0001072900000000, 0.0000396700000000 ] - [ 0.0007815900000000, 0.0053181800000000, 0.0016847900000000 ] - [ -0.0004685400000000, -0.0001072900000000, 0.0000396700000000 ] - [ 0.0001005800000000, -0.0000216600000000, 0.0002269900000000 ] - [ -0.0001942300000000, 0.0000082800000000, -0.0000193800000000 ] - [ 0.0001005800000000, 0.0000216600000000, 0.0002269900000000 ] - [ -0.0001942300000000, -0.0000082800000000, -0.0000193800000000 ] - [ 0.0005833100000000, -0.0004184600000000, 0.0010454000000000 ] - [ -0.0000534100000000, 0.0000356800000000, -0.0000263700000000 ] - [ 0.0005833100000000, 0.0004184600000000, 0.0010454000000000 ] - [ -0.0000534100000000, -0.0000356800000000, -0.0000263700000000 ] - [ 0.0001593000000000, 0.0000578600000000, 0.0006947200000000 ] - [ -0.0001882800000000, -0.0000278400000000, -0.0001956100000000 ] - [ 0.0001593000000000, -0.0000578600000000, 0.0006947200000000 ] - [ -0.0001882800000000, 0.0000278400000000, -0.0001956100000000 ] - [ -0.0696372200000000, 0.0000000000000000, 0.0621072300000000 ] - [ 0.0023895600000000, 0.0000000000000000, 0.0005719500000000 ] - [ -0.0056482200000000, 0.0000000000000000, -0.0004959600000000 ] - [ 0.0020776900000000, 0.0000000000000000, 0.0005361900000000 ] - [ -0.0004413300000000, 0.0000000000000000, -0.0004275700000000 ] - [ 0.0006758100000000, 0.0000000000000000, 0.0013815900000000 ] - [ -0.0004156400000000, 0.0000000000000000, -0.0003762200000000 ] - [ 0.0006420700000000, 0.0000000000000000, 0.0014328900000000 ] - [ -0.0008979800000000, 0.0000000000000000, -0.0009904200000000 ] - [ 0.0005592100000000, 0.0000000000000000, 0.0000078700000000 ] - [ -0.0009450200000000, 0.0000000000000000, -0.0000622700000000 ] - [ 0.0004696700000000, 0.0000000000000000, -0.0001109200000000 ] - [ 0.0039923000000000, 0.0000000000000000, -0.0053830000000000 ] - [ 0.0022697700000000, 0.0000000000000000, -0.0000750700000000 ] - [ 0.0009964000000000, 0.0000000000000000, -0.0048001900000000 ] - [ 0.0012860700000000, 0.0000000000000000, 0.0001549700000000 ] - [ 0.0022627800000000, 0.0000000000000000, -0.0012854700000000 ] - [ 0.0071438200000000, 0.0000000000000000, 0.0030465000000000 ] - [ 0.0012064300000000, 0.0000000000000000, -0.0016337000000000 ] - [ 0.0014100200000000, 0.0000000000000000, 0.0041156400000000 ] - [ -0.0014573300000000, 0.0000000000000000, 0.0017805800000000 ] - [ 0.0005162200000000, 0.0000000000000000, -0.0004491600000000 ] - [ -0.0004306300000000, 0.0000000000000000, 0.0003800000000000 ] - [ 0.0004867700000000, 0.0000000000000000, -0.0003619500000000 ] - [ -0.0002549400000000, 0.0002737500000000, -0.0011331800000000 ] - [ 0.0009028700000000, -0.0001978200000000, 0.0012587900000000 ] - [ -0.0002549400000000, -0.0002737500000000, -0.0011331800000000 ] - [ 0.0009028700000000, 0.0001978200000000, 0.0012587900000000 ] - [ -0.0047919800000000, 0.0010144800000000, -0.0022834200000000 ] - [ 0.0018380400000000, 0.0000227200000000, 0.0001569700000000 ] - [ -0.0047919800000000, -0.0010144800000000, -0.0022834200000000 ] - [ 0.0018380400000000, -0.0000227200000000, 0.0001569700000000 ] - [ 0.0063447900000000, 0.0094010300000000, 0.0025885400000000 ] - [ 0.0031370400000000, -0.0001102300000000, -0.0005057700000000 ] - [ 0.0063447900000000, -0.0094010300000000, 0.0025885400000000 ] - [ 0.0031370400000000, 0.0001102300000000, -0.0005057700000000 ] - [ 0.0000384300000000, 0.0001360200000000, 0.0002709500000000 ] - [ -0.0001176200000000, -0.0000026600000000, 0.0010809800000000 ] - [ 0.0000384300000000, -0.0001360200000000, 0.0002709500000000 ] - [ -0.0001176200000000, 0.0000026600000000, 0.0010809800000000 ] - [ -0.0025068700000000, -0.0019876600000000, 0.0030029500000000 ] - [ 0.0006156800000000, 0.0000763500000000, -0.0001522200000000 ] - [ -0.0025068700000000, 0.0019876600000000, 0.0030029500000000 ] - [ 0.0006156800000000, -0.0000763500000000, -0.0001522200000000 ] - [ 0.0003713500000000, -0.0000754900000000, -0.0009041800000000 ] - [ 0.0004330900000000, 0.0018337600000000, 0.0025170100000000 ] - [ 0.0003713500000000, 0.0000754900000000, -0.0009041800000000 ] - [ 0.0004330900000000, -0.0018337600000000, 0.0025170100000000 ]- atom: 65 displacement: [ -0.0099999294242568, 0.0000000000000000, 0.0000375700663103 ] forces: - [ 0.0012973800000000, 0.0000000000000000, -0.0020193500000000 ] - [ -0.0003758400000000, 0.0000000000000000, 0.0048535800000000 ] - [ 0.0009763900000000, 0.0000000000000000, -0.0014196400000000 ] - [ 0.0001776200000000, 0.0000000000000000, 0.0030180200000000 ] - [ -0.0094836000000000, 0.0000000000000000, 0.0035874700000000 ] - [ 0.0045024000000000, 0.0000000000000000, -0.0014403000000000 ] - [ -0.0041215100000000, 0.0000000000000000, 0.0026631600000000 ] - [ 0.0040921300000000, 0.0000000000000000, -0.0013445700000000 ] - [ -0.0137162500000000, 0.0025635700000000, -0.0025371100000000 ] - [ 0.0052286600000000, 0.0005976200000000, -0.0001420500000000 ] - [ -0.0137162500000000, -0.0025635700000000, -0.0025371100000000 ] - [ 0.0052286600000000, -0.0005976200000000, -0.0001420500000000 ] - [ -0.0010210800000000, 0.0002948800000000, -0.0008976100000000 ] - [ 0.0001109900000000, 0.0002558500000000, 0.0024528600000000 ] - [ -0.0010210800000000, -0.0002948800000000, -0.0008976100000000 ] - [ 0.0001109900000000, -0.0002558500000000, 0.0024528600000000 ] - [ -0.0237317800000000, 0.0000000000000000, 0.0779732100000000 ] - [ 0.0007470100000000, 0.0000000000000000, 0.0002908300000000 ] - [ -0.0004041200000000, 0.0000000000000000, -0.0002519500000000 ] - [ 0.0006184300000000, 0.0000000000000000, 0.0002831600000000 ] - [ 0.0002297300000000, 0.0000000000000000, -0.0001766700000000 ] - [ 0.0005040500000000, 0.0000000000000000, 0.0004514400000000 ] - [ 0.0002428200000000, 0.0000000000000000, -0.0001452900000000 ] - [ 0.0004821600000000, 0.0000000000000000, 0.0004464500000000 ] - [ 0.0002105800000000, 0.0000000000000000, -0.0008428200000000 ] - [ 0.0004056500000000, 0.0000000000000000, 0.0001373400000000 ] - [ -0.0002524100000000, 0.0000000000000000, -0.0002334800000000 ] - [ 0.0003444400000000, 0.0000000000000000, 0.0000246900000000 ] - [ -0.0006463000000000, 0.0000000000000000, -0.0007367500000000 ] - [ 0.0002716000000000, 0.0000000000000000, -0.0000677700000000 ] - [ -0.0007026100000000, 0.0000000000000000, -0.0001493900000000 ] - [ 0.0003239900000000, 0.0000000000000000, -0.0001570100000000 ] - [ 0.0023581300000000, 0.0000000000000000, -0.0011109500000000 ] - [ -0.0004605800000000, 0.0000000000000000, -0.0016391600000000 ] - [ -0.0001700500000000, 0.0000000000000000, -0.0009351800000000 ] - [ 0.0004285400000000, 0.0000000000000000, 0.0000169100000000 ] - [ -0.0003245000000000, 0.0000000000000000, -0.0006292800000000 ] - [ -0.0000740500000000, 0.0000000000000000, 0.0000778300000000 ] - [ -0.0001909000000000, 0.0000000000000000, -0.0003573300000000 ] - [ -0.0000575700000000, 0.0000000000000000, 0.0000846500000000 ] - [ -0.0002322700000000, 0.0002838100000000, -0.0005844100000000 ] - [ 0.0001483600000000, -0.0002249600000000, 0.0003257300000000 ] - [ -0.0002322700000000, -0.0002838100000000, -0.0005844100000000 ] - [ 0.0001483600000000, 0.0002249600000000, 0.0003257300000000 ] - [ -0.0001295300000000, 0.0001279000000000, -0.0002250900000000 ] - [ -0.0001457200000000, 0.0000140100000000, 0.0000147800000000 ] - [ -0.0001295300000000, -0.0001279000000000, -0.0002250900000000 ] - [ -0.0001457200000000, -0.0000140100000000, 0.0000147800000000 ] - [ -0.0007982300000000, 0.0053146200000000, -0.0014352400000000 ] - [ 0.0004055000000000, -0.0001083100000000, 0.0002154700000000 ] - [ -0.0007982300000000, -0.0053146200000000, -0.0014352400000000 ] - [ 0.0004055000000000, 0.0001083100000000, 0.0002154700000000 ] - [ -0.0001668200000000, 0.0000226900000000, 0.0000280600000000 ] - [ 0.0001283500000000, -0.0000091000000000, 0.0002755200000000 ] - [ -0.0001668200000000, -0.0000226900000000, 0.0000280600000000 ] - [ 0.0001283500000000, 0.0000091000000000, 0.0002755200000000 ] - [ -0.0003454800000000, 0.0004229100000000, -0.0007861000000000 ] - [ 0.0002797500000000, -0.0000360800000000, 0.0002979400000000 ] - [ -0.0003454800000000, -0.0004229100000000, -0.0007861000000000 ] - [ 0.0002797500000000, 0.0000360800000000, 0.0002979400000000 ] - [ 0.0000689000000000, -0.0000564600000000, -0.0004236300000000 ] - [ 0.0004166700000000, 0.0000279000000000, 0.0004637300000000 ] - [ 0.0000689000000000, 0.0000564600000000, -0.0004236300000000 ] - [ 0.0004166700000000, -0.0000279000000000, 0.0004637300000000 ] - [ 0.0723024600000000, 0.0000000000000000, -0.0652694200000000 ] - [ -0.0024524600000000, 0.0000000000000000, -0.0001046600000000 ] - [ 0.0055860300000000, 0.0000000000000000, 0.0009445400000000 ] - [ -0.0021405500000000, 0.0000000000000000, -0.0000696200000000 ] - [ 0.0003748700000000, 0.0000000000000000, 0.0008909100000000 ] - [ -0.0007388100000000, 0.0000000000000000, -0.0009110600000000 ] - [ 0.0003488500000000, 0.0000000000000000, 0.0008514300000000 ] - [ -0.0007037400000000, 0.0000000000000000, -0.0009724600000000 ] - [ 0.0007428700000000, 0.0000000000000000, 0.0002287200000000 ] - [ -0.0007037500000000, 0.0000000000000000, -0.0007817300000000 ] - [ 0.0007846200000000, 0.0000000000000000, -0.0007004100000000 ] - [ -0.0006138100000000, 0.0000000000000000, -0.0006617300000000 ] - [ -0.0041516800000000, 0.0000000000000000, 0.0046328000000000 ] - [ -0.0024182500000000, 0.0000000000000000, -0.0006848900000000 ] - [ -0.0011479900000000, 0.0000000000000000, 0.0040503900000000 ] - [ -0.0014328800000000, 0.0000000000000000, -0.0009197500000000 ] - [ -0.0018992900000000, 0.0000000000000000, 0.0008543100000000 ] - [ -0.0069174100000000, 0.0000000000000000, -0.0035191400000000 ] - [ -0.0008652000000000, 0.0000000000000000, 0.0012047000000000 ] - [ -0.0010684800000000, 0.0000000000000000, -0.0045650800000000 ] - [ 0.0017940600000000, 0.0000000000000000, -0.0021993200000000 ] - [ -0.0001750400000000, 0.0000000000000000, 0.0000238300000000 ] - [ 0.0007666000000000, 0.0000000000000000, -0.0008027500000000 ] - [ -0.0001437500000000, 0.0000000000000000, -0.0000627200000000 ] - [ 0.0003168900000000, -0.0002705300000000, 0.0006646200000000 ] - [ -0.0008297400000000, 0.0002011800000000, -0.0017269500000000 ] - [ 0.0003168900000000, 0.0002705300000000, 0.0006646200000000 ] - [ -0.0008297400000000, -0.0002011800000000, -0.0017269500000000 ] - [ 0.0048628500000000, -0.0009973500000000, 0.0018221900000000 ] - [ -0.0017719400000000, -0.0000229100000000, -0.0006261500000000 ] - [ 0.0048628500000000, 0.0009973500000000, 0.0018221900000000 ] - [ -0.0017719400000000, 0.0000229100000000, -0.0006261500000000 ] - [ -0.0061495600000000, -0.0092909200000000, -0.0017782700000000 ] - [ -0.0029808600000000, 0.0001104900000000, 0.0012778200000000 ] - [ -0.0061495600000000, 0.0092909200000000, -0.0017782700000000 ] - [ -0.0029808600000000, -0.0001104900000000, 0.0012778200000000 ] - [ 0.0001111700000000, -0.0001347100000000, 0.0004972700000000 ] - [ 0.0002622900000000, 0.0000040900000000, -0.0003023600000000 ] - [ 0.0001111700000000, 0.0001347100000000, 0.0004972700000000 ] - [ 0.0002622900000000, -0.0000040900000000, -0.0003023600000000 ] - [ 0.0022057700000000, 0.0019556800000000, -0.0025408900000000 ] - [ -0.0009535400000000, -0.0000753500000000, 0.0005769600000000 ] - [ 0.0022057700000000, -0.0019556800000000, -0.0025408900000000 ] - [ -0.0009535400000000, 0.0000753500000000, 0.0005769600000000 ] - [ -0.0007083900000000, 0.0000739300000000, 0.0013309800000000 ] - [ -0.0007689800000000, -0.0018445300000000, -0.0020924600000000 ] - [ -0.0007083900000000, -0.0000739300000000, 0.0013309800000000 ] - [ -0.0007689800000000, 0.0018445300000000, -0.0020924600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004588400000000, 0.0003625900000000, -0.0001267600000000 ] - [ 0.0004596500000000, 0.0038924400000000, -0.0001299400000000 ] - [ 0.0004582200000000, -0.0003580100000000, -0.0001248700000000 ] - [ 0.0004600200000000, -0.0038582700000000, -0.0001166500000000 ] - [ 0.0004899700000000, 0.0093083600000000, -0.0000476900000000 ] - [ 0.0004672600000000, 0.0011916100000000, -0.0001294500000000 ] - [ 0.0004551000000000, -0.0058502500000000, -0.0001343600000000 ] - [ 0.0004664900000000, -0.0012484700000000, -0.0001281300000000 ] - [ -0.0013789700000000, 0.0073896200000000, -0.0026090000000000 ] - [ -0.0025601600000000, 0.0001261600000000, 0.0004992500000000 ] - [ -0.0000704800000000, 0.0068630400000000, 0.0028896900000000 ] - [ 0.0016562000000000, 0.0001231400000000, -0.0002435100000000 ] - [ -0.0005730000000000, 0.0000020200000000, 0.0004295300000000 ] - [ -0.0004972200000000, -0.0000051100000000, -0.0000060400000000 ] - [ -0.0003464400000000, 0.0000009200000000, -0.0001900200000000 ] - [ -0.0004200500000000, -0.0000032600000000, 0.0002643800000000 ] - [ -0.0001246100000000, 0.0047950100000000, 0.0023852600000000 ] - [ 0.0002907900000000, 0.0001028000000000, 0.0001354600000000 ] - [ 0.0002909000000000, -0.0017758200000000, 0.0001375500000000 ] - [ 0.0002909800000000, -0.0000950000000000, 0.0001365200000000 ] - [ 0.0002900600000000, 0.0000191900000000, 0.0001341600000000 ] - [ 0.0002911600000000, 0.0000560200000000, 0.0001342800000000 ] - [ 0.0002902200000000, -0.0000178900000000, 0.0001334900000000 ] - [ 0.0002910500000000, -0.0000419900000000, 0.0001355100000000 ] - [ 0.0000321900000000, 0.0004521200000000, -0.0001288200000000 ] - [ 0.0000321900000000, 0.0000357800000000, -0.0001283400000000 ] - [ 0.0000311200000000, -0.0003280300000000, -0.0001282200000000 ] - [ 0.0000321800000000, -0.0000357400000000, -0.0001278800000000 ] - [ 0.0000327900000000, 0.0004868700000000, -0.0001309100000000 ] - [ 0.0000332000000000, -0.0000796700000000, -0.0001273500000000 ] - [ 0.0000302800000000, -0.0003648400000000, -0.0001285000000000 ] - [ 0.0000333700000000, 0.0001581700000000, -0.0001278600000000 ] - [ -0.0001051700000000, 0.0012277800000000, -0.0001402700000000 ] - [ -0.0001076500000000, 0.0002743900000000, -0.0001293800000000 ] - [ -0.0001141800000000, -0.0009121600000000, -0.0001372400000000 ] - [ -0.0001115900000000, -0.0004391000000000, -0.0001343000000000 ] - [ -0.0001143500000000, 0.0001484900000000, -0.0001374900000000 ] - [ -0.0001135800000000, 0.0000495700000000, -0.0001359400000000 ] - [ -0.0001130200000000, -0.0001722400000000, -0.0001360900000000 ] - [ -0.0001135100000000, -0.0000509800000000, -0.0001359800000000 ] - [ -0.0005956600000000, -0.0000435300000000, -0.0000197900000000 ] - [ -0.0001543300000000, -0.0000183600000000, -0.0001236100000000 ] - [ 0.0000138100000000, -0.0000448700000000, -0.0002509000000000 ] - [ -0.0004259900000000, -0.0000208900000000, -0.0001443800000000 ] - [ -0.0003843100000000, 0.0006737200000000, -0.0000855800000000 ] - [ -0.0003202500000000, -0.0000032400000000, -0.0001195500000000 ] - [ -0.0001971500000000, 0.0006847300000000, -0.0001836900000000 ] - [ -0.0002603200000000, -0.0000033600000000, -0.0001505600000000 ] - [ -0.0028145900000000, -0.0043083200000000, 0.0019528900000000 ] - [ -0.0003486700000000, -0.0000835000000000, 0.0005860200000000 ] - [ 0.0027127100000000, -0.0043274700000000, -0.0017086500000000 ] - [ 0.0002807900000000, -0.0000837400000000, -0.0003267000000000 ] - [ 0.0000183200000000, 0.0000011200000000, 0.0000872700000000 ] - [ 0.0000097100000000, 0.0000000900000000, 0.0000174300000000 ] - [ -0.0000833800000000, 0.0000010000000000, 0.0001690100000000 ] - [ -0.0000722900000000, 0.0000001600000000, 0.0002392600000000 ] - [ -0.0004287100000000, -0.0008080500000000, 0.0018134500000000 ] - [ 0.0001145100000000, 0.0000001700000000, 0.0001540100000000 ] - [ 0.0006565600000000, -0.0008087800000000, -0.0015341700000000 ] - [ 0.0001124400000000, 0.0000001300000000, 0.0001196700000000 ] - [ 0.0001856800000000, -0.0000209800000000, 0.0001040300000000 ] - [ 0.0000571300000000, -0.0000031300000000, 0.0000497700000000 ] - [ 0.0000391600000000, -0.0000208800000000, 0.0001662800000000 ] - [ 0.0001700600000000, -0.0000030500000000, 0.0002224600000000 ] - [ 0.0008766000000000, -0.0437238700000000, -0.0020866500000000 ] - [ -0.0000308100000000, -0.0007865400000000, 0.0002258200000000 ] - [ -0.0000164700000000, 0.0082116500000000, 0.0002325500000000 ] - [ -0.0000316900000000, 0.0007276600000000, 0.0002264600000000 ] - [ -0.0000259300000000, -0.0000670300000000, 0.0002282300000000 ] - [ -0.0000282000000000, -0.0000928100000000, 0.0002240000000000 ] - [ -0.0000254400000000, 0.0000698400000000, 0.0002273500000000 ] - [ -0.0000289700000000, 0.0000572000000000, 0.0002239300000000 ] - [ -0.0000701000000000, -0.0011107800000000, -0.0003740200000000 ] - [ -0.0000700900000000, -0.0000765200000000, -0.0003771000000000 ] - [ -0.0000693300000000, 0.0010687100000000, -0.0003768300000000 ] - [ -0.0000701500000000, 0.0000828100000000, -0.0003774600000000 ] - [ -0.0000854600000000, -0.0043042700000000, -0.0003618500000000 ] - [ -0.0000752700000000, -0.0005598200000000, -0.0003751300000000 ] - [ -0.0000680700000000, 0.0054008900000000, -0.0003634000000000 ] - [ -0.0000717700000000, 0.0007167000000000, -0.0003740600000000 ] - [ 0.0001571300000000, -0.0011099400000000, -0.0002150500000000 ] - [ 0.0001851200000000, -0.0043057700000000, -0.0002194400000000 ] - [ 0.0001598700000000, 0.0010679500000000, -0.0002142300000000 ] - [ 0.0001624600000000, 0.0054010300000000, -0.0002254300000000 ] - [ 0.0001651400000000, -0.0005605400000000, -0.0002221700000000 ] - [ 0.0001594300000000, -0.0000763400000000, -0.0002132000000000 ] - [ 0.0001603700000000, 0.0007174300000000, -0.0002178700000000 ] - [ 0.0001592500000000, 0.0000823500000000, -0.0002136100000000 ] - [ 0.0002989800000000, 0.0000211800000000, -0.0003759900000000 ] - [ -0.0001750600000000, 0.0000565100000000, -0.0003277700000000 ] - [ -0.0002439100000000, 0.0000228600000000, -0.0000761400000000 ] - [ 0.0002248200000000, 0.0000594600000000, -0.0001282800000000 ] - [ 0.0010665200000000, 0.0008085400000000, 0.0052195800000000 ] - [ 0.0000462000000000, 0.0000089100000000, -0.0000097600000000 ] - [ -0.0009852800000000, 0.0008152300000000, -0.0056634900000000 ] - [ 0.0000001700000000, 0.0000091300000000, -0.0004444300000000 ] - [ 0.0072043900000000, 0.0050231800000000, 0.0021816500000000 ] - [ -0.0033241500000000, -0.0002644400000000, 0.0005585600000000 ] - [ -0.0070049100000000, 0.0050358700000000, -0.0014069600000000 ] - [ 0.0034298100000000, -0.0002592100000000, 0.0001926400000000 ] - [ 0.0000708100000000, 0.0000007100000000, 0.0004633300000000 ] - [ -0.0001397000000000, 0.0000236500000000, 0.0001687000000000 ] - [ 0.0000716300000000, 0.0000010800000000, 0.0002864900000000 ] - [ 0.0002792800000000, 0.0000244100000000, 0.0005816700000000 ] - [ -0.0041941600000000, 0.0050347100000000, -0.0082974800000000 ] - [ -0.0001511700000000, 0.0000006200000000, 0.0000509900000000 ] - [ 0.0038481300000000, 0.0050335900000000, 0.0086604200000000 ] - [ -0.0001726500000000, 0.0000012000000000, 0.0003776500000000 ] - [ -0.0001108800000000, 0.0000244400000000, 0.0001938400000000 ] - [ -0.0001703200000000, -0.0002682900000000, 0.0003410300000000 ] - [ -0.0002118300000000, 0.0000241000000000, 0.0002438100000000 ] - [ -0.0001598300000000, -0.0002557000000000, 0.0000810000000000 ]- atom: 65 displacement: [ -0.0049679261825285, 0.0000000000000000, 0.0086786928419520 ] forces: - [ 0.0017003000000000, 0.0000000000000000, -0.0015757400000000 ] - [ -0.0027843000000000, 0.0000000000000000, -0.0020110300000000 ] - [ 0.0014214700000000, 0.0000000000000000, -0.0009984700000000 ] - [ -0.0022283000000000, 0.0000000000000000, -0.0011709100000000 ] - [ 0.0009532600000000, 0.0000000000000000, 0.0169950100000000 ] - [ 0.0032428600000000, 0.0000000000000000, -0.0006974900000000 ] - [ -0.0029854800000000, 0.0000000000000000, 0.0032483400000000 ] - [ 0.0021550600000000, 0.0000000000000000, -0.0006904100000000 ] - [ -0.0093547300000000, 0.0039983200000000, 0.0091509100000000 ] - [ 0.0018727500000000, 0.0001457200000000, 0.0010965600000000 ] - [ -0.0093547300000000, -0.0039983200000000, 0.0091509100000000 ] - [ 0.0018727500000000, -0.0001457200000000, 0.0010965600000000 ] - [ 0.0003197300000000, 0.0003497100000000, -0.0019801400000000 ] - [ -0.0010894300000000, -0.0001587900000000, -0.0013071800000000 ] - [ 0.0003197300000000, -0.0003497100000000, -0.0019801400000000 ] - [ -0.0010894300000000, 0.0001587900000000, -0.0013071800000000 ] - [ -0.0736548200000000, 0.0000000000000000, 0.4089014200000000 ] - [ 0.0004559300000000, 0.0000000000000000, 0.0001829200000000 ] - [ 0.0003198500000000, 0.0000000000000000, 0.0003463600000000 ] - [ 0.0004187900000000, 0.0000000000000000, 0.0002092900000000 ] - [ 0.0003691000000000, 0.0000000000000000, -0.0001115500000000 ] - [ 0.0001273400000000, 0.0000000000000000, 0.0000030100000000 ] - [ 0.0003379300000000, 0.0000000000000000, -0.0000233200000000 ] - [ 0.0001734900000000, 0.0000000000000000, 0.0000268300000000 ] - [ 0.0008469600000000, 0.0000000000000000, -0.0007988300000000 ] - [ -0.0000094300000000, 0.0000000000000000, -0.0000507100000000 ] - [ 0.0002463800000000, 0.0000000000000000, -0.0002151600000000 ] - [ 0.0000090400000000, 0.0000000000000000, -0.0000361900000000 ] - [ 0.0004737100000000, 0.0000000000000000, -0.0018142100000000 ] - [ 0.0000621500000000, 0.0000000000000000, -0.0002955800000000 ] - [ 0.0002975200000000, 0.0000000000000000, -0.0000930200000000 ] - [ 0.0000383100000000, 0.0000000000000000, -0.0001814300000000 ] - [ 0.0019615000000000, 0.0000000000000000, -0.0001963500000000 ] - [ 0.0002327400000000, 0.0000000000000000, 0.0000510800000000 ] - [ -0.0000825100000000, 0.0000000000000000, -0.0002589700000000 ] - [ 0.0001313700000000, 0.0000000000000000, -0.0000435900000000 ] - [ -0.0000434700000000, 0.0000000000000000, -0.0005238000000000 ] - [ -0.0001508200000000, 0.0000000000000000, -0.0002718600000000 ] - [ -0.0000219300000000, 0.0000000000000000, -0.0005632100000000 ] - [ -0.0001261900000000, 0.0000000000000000, -0.0002379000000000 ] - [ 0.0000127400000000, 0.0002593900000000, -0.0001884200000000 ] - [ -0.0002885300000000, 0.0000676300000000, 0.0000749800000000 ] - [ 0.0000127400000000, -0.0002593900000000, -0.0001884200000000 ] - [ -0.0002885300000000, -0.0000676300000000, 0.0000749800000000 ] - [ -0.0001289900000000, 0.0009226600000000, -0.0002684800000000 ] - [ -0.0003269100000000, -0.0000166300000000, -0.0002286800000000 ] - [ -0.0001289900000000, -0.0009226600000000, -0.0002684800000000 ] - [ -0.0003269100000000, 0.0000166300000000, -0.0002286800000000 ] - [ 0.0006571100000000, 0.0041089200000000, 0.0005551400000000 ] - [ 0.0000449300000000, 0.0000255600000000, 0.0002166200000000 ] - [ 0.0006571100000000, -0.0041089200000000, 0.0005551400000000 ] - [ 0.0000449300000000, -0.0000255600000000, 0.0002166200000000 ] - [ 0.0001392200000000, -0.0000138400000000, -0.0000627100000000 ] - [ -0.0001338200000000, -0.0000206800000000, 0.0001054000000000 ] - [ 0.0001392200000000, 0.0000138400000000, -0.0000627100000000 ] - [ -0.0001338200000000, 0.0000206800000000, 0.0001054000000000 ] - [ 0.0004701800000000, 0.0009464300000000, -0.0015043900000000 ] - [ 0.0001203900000000, -0.0000174700000000, 0.0001531500000000 ] - [ 0.0004701800000000, -0.0009464300000000, -0.0015043900000000 ] - [ 0.0001203900000000, 0.0000174700000000, 0.0001531500000000 ] - [ 0.0002853000000000, -0.0002273700000000, -0.0001697700000000 ] - [ 0.0000820300000000, -0.0001108800000000, 0.0003132700000000 ] - [ 0.0002853000000000, 0.0002273700000000, -0.0001697700000000 ] - [ 0.0000820300000000, 0.0001108800000000, 0.0003132700000000 ] - [ 0.0878596900000000, 0.0000000000000000, -0.4458484000000000 ] - [ -0.0009426000000000, 0.0000000000000000, -0.0002113400000000 ] - [ 0.0021159500000000, 0.0000000000000000, -0.0014306300000000 ] - [ -0.0008174100000000, 0.0000000000000000, -0.0000027500000000 ] - [ -0.0004005500000000, 0.0000000000000000, 0.0008470200000000 ] - [ 0.0006101900000000, 0.0000000000000000, 0.0007570500000000 ] - [ -0.0003717400000000, 0.0000000000000000, 0.0007488000000000 ] - [ 0.0006752300000000, 0.0000000000000000, 0.0009134800000000 ] - [ -0.0005186100000000, 0.0000000000000000, 0.0017496900000000 ] - [ -0.0002177200000000, 0.0000000000000000, -0.0000745800000000 ] - [ -0.0005203200000000, 0.0000000000000000, 0.0005592100000000 ] - [ -0.0002127100000000, 0.0000000000000000, -0.0001064800000000 ] - [ -0.0071707700000000, 0.0000000000000000, 0.0036887200000000 ] - [ 0.0011276300000000, 0.0000000000000000, -0.0015825700000000 ] - [ -0.0010271700000000, 0.0000000000000000, 0.0004610500000000 ] - [ -0.0001693000000000, 0.0000000000000000, -0.0011358000000000 ] - [ -0.0014367700000000, 0.0000000000000000, -0.0003459300000000 ] - [ 0.0002197600000000, 0.0000000000000000, -0.0028665500000000 ] - [ -0.0004226200000000, 0.0000000000000000, -0.0000520300000000 ] - [ -0.0001045800000000, 0.0000000000000000, -0.0038542200000000 ] - [ 0.0006075800000000, 0.0000000000000000, 0.0011999500000000 ] - [ -0.0000222600000000, 0.0000000000000000, 0.0006596500000000 ] - [ 0.0008756200000000, 0.0000000000000000, 0.0007099100000000 ] - [ 0.0000070700000000, 0.0000000000000000, 0.0004743800000000 ] - [ -0.0005983600000000, -0.0002618800000000, 0.0002575000000000 ] - [ 0.0009015700000000, 0.0000134000000000, -0.0002776800000000 ] - [ -0.0005983600000000, 0.0002618800000000, 0.0002575000000000 ] - [ 0.0009015700000000, -0.0000134000000000, -0.0002776800000000 ] - [ 0.0006703900000000, 0.0042397400000000, 0.0042490700000000 ] - [ -0.0005204400000000, 0.0001766400000000, -0.0003349200000000 ] - [ 0.0006703900000000, -0.0042397400000000, 0.0042490700000000 ] - [ -0.0005204400000000, -0.0001766400000000, -0.0003349200000000 ] - [ -0.0025420400000000, -0.0039726500000000, -0.0038058400000000 ] - [ -0.0011698000000000, -0.0000060100000000, 0.0003541300000000 ] - [ -0.0025420400000000, 0.0039726500000000, -0.0038058400000000 ] - [ -0.0011698000000000, 0.0000060100000000, 0.0003541300000000 ] - [ -0.0003245500000000, 0.0000110300000000, 0.0010620600000000 ] - [ 0.0001448400000000, 0.0000526900000000, 0.0010581700000000 ] - [ -0.0003245500000000, -0.0000110300000000, 0.0010620600000000 ] - [ 0.0001448400000000, -0.0000526900000000, 0.0010581700000000 ] - [ 0.0047937600000000, -0.0051299000000000, 0.0031394900000000 ] - [ -0.0005544900000000, -0.0000763200000000, 0.0002996000000000 ] - [ 0.0047937600000000, 0.0051299000000000, 0.0031394900000000 ] - [ -0.0005544900000000, 0.0000763200000000, 0.0002996000000000 ] - [ -0.0007821700000000, 0.0002848400000000, 0.0011448800000000 ] - [ 0.0004836300000000, 0.0015345700000000, 0.0007162200000000 ] - [ -0.0007821700000000, -0.0002848400000000, 0.0011448800000000 ] - [ 0.0004836300000000, -0.0015345700000000, 0.0007162200000000 ]- atom: 65 displacement: [ 0.0049679261825285, 0.0000000000000000, -0.0086786928419520 ] forces: - [ -0.0007866300000000, 0.0000000000000000, 0.0013742400000000 ] - [ 0.0037360600000000, 0.0000000000000000, 0.0017529100000000 ] - [ -0.0005148500000000, 0.0000000000000000, 0.0007524000000000 ] - [ 0.0031696600000000, 0.0000000000000000, 0.0009071700000000 ] - [ 0.0001703100000000, 0.0000000000000000, -0.0171541100000000 ] - [ -0.0023298200000000, 0.0000000000000000, 0.0004464800000000 ] - [ 0.0039138600000000, 0.0000000000000000, -0.0035124600000000 ] - [ -0.0012500400000000, 0.0000000000000000, 0.0004509200000000 ] - [ 0.0083869000000000, -0.0038754700000000, -0.0089583600000000 ] - [ -0.0028020100000000, -0.0001860500000000, -0.0008537900000000 ] - [ 0.0083869000000000, 0.0038754700000000, -0.0089583600000000 ] - [ -0.0028020100000000, 0.0001860500000000, -0.0008537900000000 ] - [ -0.0012454500000000, -0.0003369900000000, 0.0022379200000000 ] - [ 0.0001676100000000, 0.0001306800000000, 0.0015484600000000 ] - [ -0.0012454500000000, 0.0003369900000000, 0.0022379200000000 ] - [ 0.0001676100000000, -0.0001306800000000, 0.0015484600000000 ] - [ 0.0760622600000000, 0.0000000000000000, -0.4386096200000000 ] - [ 0.0001185000000000, 0.0000000000000000, 0.0000944700000000 ] - [ 0.0002610700000000, 0.0000000000000000, -0.0000566400000000 ] - [ 0.0001599600000000, 0.0000000000000000, 0.0000572200000000 ] - [ 0.0002139400000000, 0.0000000000000000, 0.0003658500000000 ] - [ 0.0004502000000000, 0.0000000000000000, 0.0002828900000000 ] - [ 0.0002402100000000, 0.0000000000000000, 0.0003029000000000 ] - [ 0.0004091200000000, 0.0000000000000000, 0.0002359200000000 ] - [ -0.0007890200000000, 0.0000000000000000, 0.0005687400000000 ] - [ 0.0000698300000000, 0.0000000000000000, -0.0002109600000000 ] - [ -0.0001967900000000, 0.0000000000000000, -0.0000568500000000 ] - [ 0.0000617900000000, 0.0000000000000000, -0.0002156200000000 ] - [ -0.0004134700000000, 0.0000000000000000, 0.0015519300000000 ] - [ 0.0000086400000000, 0.0000000000000000, 0.0000425500000000 ] - [ -0.0002308300000000, 0.0000000000000000, -0.0001645800000000 ] - [ 0.0000182600000000, 0.0000000000000000, -0.0000837900000000 ] - [ -0.0022368700000000, 0.0000000000000000, -0.0000844200000000 ] - [ -0.0004625300000000, 0.0000000000000000, -0.0003111900000000 ] - [ -0.0001503900000000, 0.0000000000000000, -0.0000098000000000 ] - [ -0.0003609500000000, 0.0000000000000000, -0.0002270400000000 ] - [ -0.0001665800000000, 0.0000000000000000, 0.0002463400000000 ] - [ -0.0000704500000000, 0.0000000000000000, -0.0000013300000000 ] - [ -0.0002128700000000, 0.0000000000000000, 0.0002959100000000 ] - [ -0.0001006700000000, 0.0000000000000000, -0.0000330500000000 ] - [ -0.0005968200000000, -0.0002679300000000, -0.0000799500000000 ] - [ -0.0002932000000000, -0.0000662000000000, -0.0003399500000000 ] - [ -0.0005968200000000, 0.0002679300000000, -0.0000799500000000 ] - [ -0.0002932000000000, 0.0000662000000000, -0.0003399500000000 ] - [ -0.0004478600000000, -0.0009131600000000, 0.0000034800000000 ] - [ -0.0002506600000000, 0.0000160800000000, -0.0000434900000000 ] - [ -0.0004478600000000, 0.0009131600000000, 0.0000034800000000 ] - [ -0.0002506600000000, -0.0000160800000000, -0.0000434900000000 ] - [ -0.0007259800000000, -0.0041551200000000, -0.0003440200000000 ] - [ -0.0001076600000000, -0.0000255900000000, 0.0000416800000000 ] - [ -0.0007259800000000, 0.0041551200000000, -0.0003440200000000 ] - [ -0.0001076600000000, 0.0000255900000000, 0.0000416800000000 ] - [ -0.0002064700000000, 0.0000149000000000, 0.0003187100000000 ] - [ 0.0000709300000000, 0.0000196700000000, 0.0001535200000000 ] - [ -0.0002064700000000, -0.0000149000000000, 0.0003187100000000 ] - [ 0.0000709300000000, -0.0000196700000000, 0.0001535200000000 ] - [ -0.0002398000000000, -0.0009615700000000, 0.0017932400000000 ] - [ 0.0001038900000000, 0.0000163200000000, 0.0001187800000000 ] - [ -0.0002398000000000, 0.0009615700000000, 0.0017932400000000 ] - [ 0.0001038900000000, -0.0000163200000000, 0.0001187800000000 ] - [ -0.0000598400000000, 0.0002255200000000, 0.0004423100000000 ] - [ 0.0001418400000000, 0.0001096700000000, -0.0000437500000000 ] - [ -0.0000598400000000, -0.0002255200000000, 0.0004423100000000 ] - [ 0.0001418400000000, -0.0001096700000000, -0.0000437500000000 ] - [ -0.0897531400000000, 0.0000000000000000, 0.4760834300000000 ] - [ 0.0008852900000000, 0.0000000000000000, 0.0006937400000000 ] - [ -0.0021998700000000, 0.0000000000000000, 0.0019081200000000 ] - [ 0.0007606200000000, 0.0000000000000000, 0.0004750700000000 ] - [ 0.0003356300000000, 0.0000000000000000, -0.0003841200000000 ] - [ -0.0006792600000000, 0.0000000000000000, -0.0002801800000000 ] - [ 0.0003028400000000, 0.0000000000000000, -0.0002713400000000 ] - [ -0.0007371100000000, 0.0000000000000000, -0.0004400200000000 ] - [ 0.0003642500000000, 0.0000000000000000, -0.0025473000000000 ] - [ 0.0000671700000000, 0.0000000000000000, -0.0007054300000000 ] - [ 0.0003496600000000, 0.0000000000000000, -0.0013316800000000 ] - [ 0.0000707800000000, 0.0000000000000000, -0.0006633200000000 ] - [ 0.0069147500000000, 0.0000000000000000, -0.0043957600000000 ] - [ -0.0012779500000000, 0.0000000000000000, 0.0008083400000000 ] - [ 0.0008837200000000, 0.0000000000000000, -0.0012574200000000 ] - [ 0.0000151900000000, 0.0000000000000000, 0.0003681200000000 ] - [ 0.0018350700000000, 0.0000000000000000, -0.0000849200000000 ] - [ 0.0001458100000000, 0.0000000000000000, 0.0024514200000000 ] - [ 0.0007666300000000, 0.0000000000000000, -0.0003728900000000 ] - [ 0.0004494200000000, 0.0000000000000000, 0.0034243900000000 ] - [ -0.0002412800000000, 0.0000000000000000, -0.0016408700000000 ] - [ 0.0003710800000000, 0.0000000000000000, -0.0010961200000000 ] - [ -0.0005307000000000, 0.0000000000000000, -0.0011373800000000 ] - [ 0.0003409100000000, 0.0000000000000000, -0.0009047500000000 ] - [ 0.0006678500000000, 0.0002706800000000, -0.0007381800000000 ] - [ -0.0008287400000000, -0.0000135400000000, -0.0001941700000000 ] - [ 0.0006678500000000, -0.0002706800000000, -0.0007381800000000 ] - [ -0.0008287400000000, 0.0000135400000000, -0.0001941700000000 ] - [ -0.0006032500000000, -0.0041844500000000, -0.0046692200000000 ] - [ 0.0005897300000000, -0.0001764700000000, -0.0001392100000000 ] - [ -0.0006032500000000, 0.0041844500000000, -0.0046692200000000 ] - [ 0.0005897300000000, 0.0001764700000000, -0.0001392100000000 ] - [ 0.0026868100000000, 0.0040069500000000, 0.0046371200000000 ] - [ 0.0013381900000000, 0.0000061300000000, 0.0004213000000000 ] - [ 0.0026868100000000, -0.0040069500000000, 0.0046371200000000 ] - [ 0.0013381900000000, -0.0000061300000000, 0.0004213000000000 ] - [ 0.0004835600000000, -0.0000127600000000, -0.0002922500000000 ] - [ 0.0000023100000000, -0.0000484800000000, -0.0002807600000000 ] - [ 0.0004835600000000, 0.0000127600000000, -0.0002922500000000 ] - [ 0.0000023100000000, 0.0000484800000000, -0.0002807600000000 ] - [ -0.0051577600000000, 0.0051360200000000, -0.0027114100000000 ] - [ 0.0002078000000000, 0.0000722800000000, 0.0001330600000000 ] - [ -0.0051577600000000, -0.0051360200000000, -0.0027114100000000 ] - [ 0.0002078000000000, -0.0000722800000000, 0.0001330600000000 ] - [ 0.0004400000000000, -0.0002790500000000, -0.0007237500000000 ] - [ -0.0008371100000000, -0.0015495600000000, -0.0002856200000000 ] - [ 0.0004400000000000, 0.0002790500000000, -0.0007237500000000 ] - [ -0.0008371100000000, 0.0015495600000000, -0.0002856200000000 ]- atom: 73 displacement: [ 0.0099999294242568, 0.0000000000000000, -0.0000375700663103 ] forces: - [ -0.0067284100000000, 0.0000000000000000, -0.0014434600000000 ] - [ 0.0166700600000000, 0.0000000000000000, -0.0023048300000000 ] - [ -0.0043571400000000, 0.0000000000000000, -0.0001261600000000 ] - [ 0.0015172500000000, 0.0000000000000000, -0.0008330000000000 ] - [ 0.0010428600000000, 0.0000000000000000, -0.0002487100000000 ] - [ 0.0004795300000000, 0.0000000000000000, 0.0013168400000000 ] - [ 0.0010351200000000, 0.0000000000000000, -0.0003009200000000 ] - [ 0.0000519700000000, 0.0000000000000000, 0.0018569500000000 ] - [ -0.0010638500000000, 0.0004316600000000, 0.0036467900000000 ] - [ -0.0007287900000000, -0.0000729200000000, -0.0015822500000000 ] - [ -0.0010638500000000, -0.0004316600000000, 0.0036467900000000 ] - [ -0.0007287900000000, 0.0000729200000000, -0.0015822500000000 ] - [ 0.0117898500000000, -0.0016450200000000, 0.0023988000000000 ] - [ -0.0042966600000000, 0.0004032300000000, -0.0007106800000000 ] - [ 0.0117898500000000, 0.0016450200000000, 0.0023988000000000 ] - [ -0.0042966600000000, -0.0004032300000000, -0.0007106800000000 ] - [ 0.0008902300000000, 0.0000000000000000, 0.0009402300000000 ] - [ -0.0000509200000000, 0.0000000000000000, 0.0000242600000000 ] - [ 0.0009207100000000, 0.0000000000000000, 0.0003923700000000 ] - [ -0.0000231600000000, 0.0000000000000000, 0.0000320500000000 ] - [ 0.0020964900000000, 0.0000000000000000, 0.0003818800000000 ] - [ 0.0005211600000000, 0.0000000000000000, -0.0000576700000000 ] - [ 0.0000918800000000, 0.0000000000000000, 0.0003616800000000 ] - [ 0.0001969600000000, 0.0000000000000000, -0.0001155800000000 ] - [ 0.2802826200000000, 0.0000000000000000, 0.2262023300000000 ] - [ -0.0005391300000000, 0.0000000000000000, -0.0000272500000000 ] - [ 0.0009159200000000, 0.0000000000000000, -0.0004527100000000 ] - [ -0.0004833800000000, 0.0000000000000000, -0.0000720100000000 ] - [ -0.0002022200000000, 0.0000000000000000, 0.0000711700000000 ] - [ 0.0001587800000000, 0.0000000000000000, -0.0002155400000000 ] - [ -0.0001329800000000, 0.0000000000000000, 0.0000034800000000 ] - [ 0.0001811200000000, 0.0000000000000000, -0.0001533200000000 ] - [ 0.0002368500000000, 0.0000000000000000, -0.0006737100000000 ] - [ -0.0004118000000000, 0.0000000000000000, -0.0000705200000000 ] - [ 0.0001566800000000, 0.0000000000000000, -0.0005603200000000 ] - [ -0.0002735800000000, 0.0000000000000000, 0.0000961200000000 ] - [ -0.0004847600000000, 0.0000000000000000, 0.0001292200000000 ] - [ -0.0004842100000000, 0.0000000000000000, -0.0016430000000000 ] - [ -0.0003265800000000, 0.0000000000000000, 0.0001210400000000 ] - [ 0.0004322500000000, 0.0000000000000000, -0.0009681000000000 ] - [ -0.0005161900000000, -0.0005363600000000, -0.0012030700000000 ] - [ -0.0005868300000000, 0.0001358600000000, 0.0000758300000000 ] - [ -0.0005161900000000, 0.0005363600000000, -0.0012030700000000 ] - [ -0.0005868300000000, -0.0001358600000000, 0.0000758300000000 ] - [ -0.0004944000000000, -0.0000196000000000, -0.0000671500000000 ] - [ 0.0000360900000000, 0.0001697200000000, -0.0001991200000000 ] - [ -0.0004944000000000, 0.0000196000000000, -0.0000671500000000 ] - [ 0.0000360900000000, -0.0001697200000000, -0.0001991200000000 ] - [ 0.0004351600000000, 0.0000231700000000, 0.0001131100000000 ] - [ -0.0003353700000000, 0.0000299500000000, 0.0001619600000000 ] - [ 0.0004351600000000, -0.0000231700000000, 0.0001131100000000 ] - [ -0.0003353700000000, -0.0000299500000000, 0.0001619600000000 ] - [ -0.0004630500000000, -0.0002923800000000, 0.0003827600000000 ] - [ -0.0000710300000000, -0.0007851100000000, 0.0001056900000000 ] - [ -0.0004630500000000, 0.0002923800000000, 0.0003827600000000 ] - [ -0.0000710300000000, 0.0007851100000000, 0.0001056900000000 ] - [ 0.0025901500000000, 0.0012042600000000, -0.0001300000000000 ] - [ -0.0001658200000000, 0.0000116300000000, 0.0002770200000000 ] - [ 0.0025901500000000, -0.0012042600000000, -0.0001300000000000 ] - [ -0.0001658200000000, -0.0000116300000000, 0.0002770200000000 ] - [ -0.0000667400000000, -0.0001342500000000, 0.0004487600000000 ] - [ 0.0001846700000000, 0.0000350200000000, -0.0001730000000000 ] - [ -0.0000667400000000, 0.0001342500000000, 0.0004487600000000 ] - [ 0.0001846700000000, -0.0000350200000000, -0.0001730000000000 ] - [ -0.0008449400000000, 0.0000000000000000, -0.0007676500000000 ] - [ 0.0005953300000000, 0.0000000000000000, 0.0004234400000000 ] - [ -0.0009006000000000, 0.0000000000000000, -0.0007725300000000 ] - [ 0.0005105300000000, 0.0000000000000000, 0.0003717500000000 ] - [ 0.0040603100000000, 0.0000000000000000, -0.0056342700000000 ] - [ 0.0023086100000000, 0.0000000000000000, 0.0029529600000000 ] - [ 0.0010332700000000, 0.0000000000000000, -0.0002559600000000 ] - [ 0.0013280400000000, 0.0000000000000000, 0.0008996800000000 ] - [ -0.3397562100000000, 0.0000000000000000, -0.2221583400000000 ] - [ 0.0020394100000000, 0.0000000000000000, -0.0007213400000000 ] - [ -0.0038624500000000, 0.0000000000000000, 0.0014109700000000 ] - [ 0.0022373100000000, 0.0000000000000000, -0.0006361900000000 ] - [ 0.0005797900000000, 0.0000000000000000, -0.0017442400000000 ] - [ -0.0005021100000000, 0.0000000000000000, 0.0002617100000000 ] - [ 0.0006476600000000, 0.0000000000000000, -0.0014878700000000 ] - [ -0.0005106800000000, 0.0000000000000000, 0.0001932700000000 ] - [ 0.0008740700000000, 0.0000000000000000, 0.0016450100000000 ] - [ 0.0011645300000000, 0.0000000000000000, -0.0037005600000000 ] - [ 0.0005976000000000, 0.0000000000000000, 0.0015469900000000 ] - [ 0.0006134900000000, 0.0000000000000000, -0.0014100400000000 ] - [ 0.0010279100000000, 0.0000000000000000, -0.0002858700000000 ] - [ -0.0021406000000000, 0.0000000000000000, 0.0019050100000000 ] - [ 0.0008419500000000, 0.0000000000000000, -0.0002828800000000 ] - [ -0.0028533300000000, 0.0000000000000000, -0.0020932400000000 ] - [ 0.0062763600000000, 0.0071276300000000, 0.0003552800000000 ] - [ 0.0030762100000000, -0.0033491900000000, 0.0000821700000000 ] - [ 0.0062763600000000, -0.0071276300000000, 0.0003552800000000 ] - [ 0.0030762100000000, 0.0033491900000000, 0.0000821700000000 ] - [ -0.0000113800000000, -0.0000002100000000, -0.0007202200000000 ] - [ -0.0001608600000000, -0.0002100800000000, -0.0002562100000000 ] - [ -0.0000113800000000, 0.0000002100000000, -0.0007202200000000 ] - [ -0.0001608600000000, 0.0002100800000000, -0.0002562100000000 ] - [ -0.0007373600000000, -0.0000077300000000, 0.0009737400000000 ] - [ 0.0009516200000000, -0.0001988700000000, -0.0005468300000000 ] - [ -0.0007373600000000, 0.0000077300000000, 0.0009737400000000 ] - [ 0.0009516200000000, 0.0001988700000000, -0.0005468300000000 ] - [ 0.0021818200000000, 0.0001897500000000, -0.0003936000000000 ] - [ 0.0000501600000000, -0.0051627400000000, 0.0051773200000000 ] - [ 0.0021818200000000, -0.0001897500000000, -0.0003936000000000 ] - [ 0.0000501600000000, 0.0051627400000000, 0.0051773200000000 ] - [ -0.0000902700000000, -0.0053497600000000, -0.0039406100000000 ] - [ 0.0009488100000000, -0.0000458900000000, 0.0009942000000000 ] - [ -0.0000902700000000, 0.0053497600000000, -0.0039406100000000 ] - [ 0.0009488100000000, 0.0000458900000000, 0.0009942000000000 ] - [ -0.0000668900000000, 0.0001183900000000, -0.0018028200000000 ] - [ 0.0001000300000000, -0.0001467900000000, 0.0008707900000000 ] - [ -0.0000668900000000, -0.0001183900000000, -0.0018028200000000 ] - [ 0.0001000300000000, 0.0001467900000000, 0.0008707900000000 ]- atom: 73 displacement: [ -0.0099999294242568, 0.0000000000000000, 0.0000375700663103 ] forces: - [ 0.0076244100000000, 0.0000000000000000, 0.0011938700000000 ] - [ -0.0171099000000000, 0.0000000000000000, 0.0021973100000000 ] - [ 0.0053129100000000, 0.0000000000000000, -0.0001119200000000 ] - [ -0.0006372800000000, 0.0000000000000000, 0.0005844100000000 ] - [ -0.0001178100000000, 0.0000000000000000, 0.0000221900000000 ] - [ 0.0004565000000000, 0.0000000000000000, -0.0015988300000000 ] - [ -0.0001239500000000, 0.0000000000000000, 0.0000559900000000 ] - [ 0.0008675400000000, 0.0000000000000000, -0.0021300300000000 ] - [ 0.0001367500000000, -0.0004329000000000, -0.0034170000000000 ] - [ -0.0001910800000000, 0.0000640300000000, 0.0018382400000000 ] - [ 0.0001367500000000, 0.0004329000000000, -0.0034170000000000 ] - [ -0.0001910800000000, -0.0000640300000000, 0.0018382400000000 ] - [ -0.0127166100000000, 0.0016448500000000, -0.0021348500000000 ] - [ 0.0034092200000000, -0.0004246100000000, 0.0009703900000000 ] - [ -0.0127166100000000, -0.0016448500000000, -0.0021348500000000 ] - [ 0.0034092200000000, 0.0004246100000000, 0.0009703900000000 ] - [ -0.0003189500000000, 0.0000000000000000, -0.0006681600000000 ] - [ 0.0006337100000000, 0.0000000000000000, 0.0002419100000000 ] - [ -0.0003434100000000, 0.0000000000000000, -0.0001290100000000 ] - [ 0.0006061700000000, 0.0000000000000000, 0.0002324100000000 ] - [ -0.0014832100000000, 0.0000000000000000, -0.0001194400000000 ] - [ 0.0000524500000000, 0.0000000000000000, 0.0003300500000000 ] - [ 0.0004894400000000, 0.0000000000000000, -0.0000883600000000 ] - [ 0.0003840800000000, 0.0000000000000000, 0.0003874700000000 ] - [ -0.2686307600000000, 0.0000000000000000, -0.2113060400000000 ] - [ 0.0006057500000000, 0.0000000000000000, -0.0002382900000000 ] - [ -0.0008452000000000, 0.0000000000000000, 0.0002028400000000 ] - [ 0.0005517700000000, 0.0000000000000000, -0.0001880100000000 ] - [ 0.0002680400000000, 0.0000000000000000, -0.0003267000000000 ] - [ -0.0000999200000000, 0.0000000000000000, -0.0000441800000000 ] - [ 0.0002031200000000, 0.0000000000000000, -0.0002596600000000 ] - [ -0.0001207000000000, 0.0000000000000000, -0.0001051300000000 ] - [ -0.0004566000000000, 0.0000000000000000, 0.0004018600000000 ] - [ 0.0001740300000000, 0.0000000000000000, -0.0001973100000000 ] - [ -0.0003813000000000, 0.0000000000000000, 0.0002900000000000 ] - [ 0.0000539900000000, 0.0000000000000000, -0.0003730400000000 ] - [ 0.0002546700000000, 0.0000000000000000, -0.0004018600000000 ] - [ 0.0002566400000000, 0.0000000000000000, 0.0013758200000000 ] - [ 0.0001117000000000, 0.0000000000000000, -0.0003972100000000 ] - [ -0.0006541200000000, 0.0000000000000000, 0.0007014200000000 ] - [ -0.0000636600000000, 0.0005341100000000, 0.0009425400000000 ] - [ 0.0000081000000000, -0.0001402000000000, -0.0003466800000000 ] - [ -0.0000636600000000, -0.0005341100000000, 0.0009425400000000 ] - [ 0.0000081000000000, 0.0001402000000000, -0.0003466800000000 ] - [ -0.0000828000000000, 0.0000180300000000, -0.0002066700000000 ] - [ -0.0006200600000000, -0.0001679800000000, -0.0000724800000000 ] - [ -0.0000828000000000, -0.0000180300000000, -0.0002066700000000 ] - [ -0.0006200600000000, 0.0001679800000000, -0.0000724800000000 ] - [ -0.0004974400000000, -0.0000218400000000, 0.0001491000000000 ] - [ 0.0002802900000000, -0.0000302000000000, 0.0001000900000000 ] - [ -0.0004974400000000, 0.0000218400000000, 0.0001491000000000 ] - [ 0.0002802900000000, 0.0000302000000000, 0.0001000900000000 ] - [ 0.0004074600000000, 0.0002872000000000, -0.0001218900000000 ] - [ -0.0000076700000000, 0.0007949800000000, 0.0001435400000000 ] - [ 0.0004074600000000, -0.0002872000000000, -0.0001218900000000 ] - [ -0.0000076700000000, -0.0007949800000000, 0.0001435400000000 ] - [ -0.0023880600000000, -0.0011681400000000, 0.0004325600000000 ] - [ 0.0003871100000000, -0.0000125100000000, -0.0000048500000000 ] - [ -0.0023880600000000, 0.0011681400000000, 0.0004325600000000 ] - [ 0.0003871100000000, 0.0000125100000000, -0.0000048500000000 ] - [ 0.0002897000000000, 0.0001324500000000, -0.0001739100000000 ] - [ 0.0000367000000000, -0.0000355400000000, 0.0004484800000000 ] - [ 0.0002897000000000, -0.0001324500000000, -0.0001739100000000 ] - [ 0.0000367000000000, 0.0000355400000000, 0.0004484800000000 ] - [ 0.0007796400000000, 0.0000000000000000, 0.0012428600000000 ] - [ -0.0006698000000000, 0.0000000000000000, 0.0000546800000000 ] - [ 0.0008312400000000, 0.0000000000000000, 0.0012494300000000 ] - [ -0.0005822200000000, 0.0000000000000000, 0.0001128500000000 ] - [ -0.0040853300000000, 0.0000000000000000, 0.0059930100000000 ] - [ -0.0024070400000000, 0.0000000000000000, -0.0025213600000000 ] - [ -0.0011528700000000, 0.0000000000000000, 0.0007117700000000 ] - [ -0.0014101700000000, 0.0000000000000000, -0.0004242100000000 ] - [ 0.3294286200000000, 0.0000000000000000, 0.2061027600000000 ] - [ -0.0022003500000000, 0.0000000000000000, -0.0000502900000000 ] - [ 0.0037209600000000, 0.0000000000000000, -0.0022088800000000 ] - [ -0.0024107200000000, 0.0000000000000000, -0.0001439800000000 ] - [ -0.0007370000000000, 0.0000000000000000, 0.0009694800000000 ] - [ 0.0003567800000000, 0.0000000000000000, -0.0010429700000000 ] - [ -0.0008069800000000, 0.0000000000000000, 0.0007102500000000 ] - [ 0.0003563500000000, 0.0000000000000000, -0.0009787500000000 ] - [ -0.0005336000000000, 0.0000000000000000, -0.0020677900000000 ] - [ -0.0008079000000000, 0.0000000000000000, 0.0033276100000000 ] - [ -0.0002470200000000, 0.0000000000000000, -0.0019796400000000 ] - [ -0.0002648900000000, 0.0000000000000000, 0.0010004200000000 ] - [ -0.0006687700000000, 0.0000000000000000, -0.0001502500000000 ] - [ 0.0025184000000000, 0.0000000000000000, -0.0022773900000000 ] - [ -0.0005047300000000, 0.0000000000000000, -0.0001468800000000 ] - [ 0.0032288500000000, 0.0000000000000000, 0.0016745100000000 ] - [ -0.0061962800000000, -0.0070699800000000, -0.0008244600000000 ] - [ -0.0030348200000000, 0.0034057900000000, -0.0005581700000000 ] - [ -0.0061962800000000, 0.0070699800000000, -0.0008244600000000 ] - [ -0.0030348200000000, -0.0034057900000000, -0.0005581700000000 ] - [ 0.0000801400000000, 0.0000002000000000, 0.0002441600000000 ] - [ 0.0002376900000000, 0.0002063900000000, -0.0002164900000000 ] - [ 0.0000801400000000, -0.0000002000000000, 0.0002441600000000 ] - [ 0.0002376900000000, -0.0002063900000000, -0.0002164900000000 ] - [ 0.0008863900000000, 0.0000049600000000, -0.0002032200000000 ] - [ -0.0008060900000000, 0.0002019400000000, 0.0013332700000000 ] - [ 0.0008863900000000, -0.0000049600000000, -0.0002032200000000 ] - [ -0.0008060900000000, -0.0002019400000000, 0.0013332700000000 ] - [ -0.0020473700000000, -0.0001835700000000, 0.0011738500000000 ] - [ 0.0000974500000000, 0.0052647100000000, -0.0044602300000000 ] - [ -0.0020473700000000, 0.0001835700000000, 0.0011738500000000 ] - [ 0.0000974500000000, -0.0052647100000000, -0.0044602300000000 ] - [ -0.0002075200000000, 0.0053803000000000, 0.0043928200000000 ] - [ -0.0013059000000000, 0.0000461600000000, -0.0005700500000000 ] - [ -0.0002075200000000, -0.0053803000000000, 0.0043928200000000 ] - [ -0.0013059000000000, -0.0000461600000000, -0.0005700500000000 ] - [ -0.0002918900000000, -0.0001119400000000, 0.0022510000000000 ] - [ -0.0004573700000000, 0.0001468900000000, -0.0004548700000000 ] - [ -0.0002918900000000, 0.0001119400000000, 0.0022510000000000 ] - [ -0.0004573700000000, -0.0001468900000000, -0.0004548700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004640700000000, 0.0038904100000000, -0.0001195700000000 ] - [ 0.0003753100000000, 0.0093035900000000, -0.0001335200000000 ] - [ 0.0004561200000000, -0.0038567200000000, -0.0001262700000000 ] - [ 0.0004683100000000, -0.0058496400000000, -0.0001241600000000 ] - [ 0.0004667100000000, 0.0003629100000000, -0.0001207900000000 ] - [ 0.0004605500000000, 0.0011934900000000, -0.0001159900000000 ] - [ 0.0004633600000000, -0.0003583600000000, -0.0001260300000000 ] - [ 0.0004600100000000, -0.0012496100000000, -0.0001126200000000 ] - [ 0.0002679500000000, 0.0001263900000000, -0.0018838100000000 ] - [ -0.0006712700000000, -0.0000031100000000, -0.0001270500000000 ] - [ -0.0011969600000000, 0.0001249100000000, 0.0021396800000000 ] - [ -0.0002468700000000, 0.0000017700000000, 0.0003811700000000 ] - [ 0.0023696300000000, 0.0073887300000000, 0.0006993200000000 ] - [ -0.0003290900000000, -0.0000037500000000, 0.0001580300000000 ] - [ -0.0030477000000000, 0.0068552600000000, -0.0009299300000000 ] - [ -0.0006006500000000, -0.0000051500000000, 0.0000891300000000 ] - [ 0.0002899500000000, 0.0012292800000000, 0.0001424700000000 ] - [ 0.0002902000000000, 0.0000497900000000, 0.0001346600000000 ] - [ 0.0002917800000000, -0.0009125400000000, 0.0001341300000000 ] - [ 0.0002900600000000, -0.0000510700000000, 0.0001350100000000 ] - [ 0.0002819500000000, 0.0002744700000000, 0.0001335600000000 ] - [ 0.0002918700000000, 0.0001484700000000, 0.0001334700000000 ] - [ 0.0002881000000000, -0.0004390400000000, 0.0001331700000000 ] - [ 0.0002902200000000, -0.0001721300000000, 0.0001328600000000 ] - [ -0.0017082900000000, 0.0047965500000000, -0.0016137100000000 ] - [ 0.0000320300000000, 0.0000561300000000, -0.0001273500000000 ] - [ 0.0000296300000000, -0.0017752300000000, -0.0001290200000000 ] - [ 0.0000319300000000, -0.0000419600000000, -0.0001274400000000 ] - [ 0.0000319500000000, 0.0001028800000000, -0.0001276400000000 ] - [ 0.0000334300000000, 0.0000193300000000, -0.0001276500000000 ] - [ 0.0000317800000000, -0.0000949700000000, -0.0001274000000000 ] - [ 0.0000331800000000, -0.0000179200000000, -0.0001277700000000 ] - [ -0.0001144200000000, 0.0004515900000000, -0.0001353000000000 ] - [ -0.0001142500000000, -0.0000796800000000, -0.0001361000000000 ] - [ -0.0001141600000000, -0.0003276500000000, -0.0001365200000000 ] - [ -0.0001137100000000, 0.0001584000000000, -0.0001357800000000 ] - [ -0.0001143300000000, 0.0000356600000000, -0.0001357100000000 ] - [ -0.0001116500000000, 0.0004872900000000, -0.0001343800000000 ] - [ -0.0001148300000000, -0.0000355500000000, -0.0001359300000000 ] - [ -0.0001125800000000, -0.0003653400000000, -0.0001378000000000 ] - [ -0.0014715000000000, -0.0008076000000000, -0.0014412400000000 ] - [ -0.0001876000000000, -0.0000033000000000, -0.0001386900000000 ] - [ 0.0008841900000000, -0.0008081300000000, 0.0011707100000000 ] - [ -0.0003940400000000, -0.0000027600000000, -0.0001275800000000 ] - [ -0.0003063500000000, 0.0000000800000000, -0.0001425100000000 ] - [ -0.0002992100000000, -0.0000208300000000, -0.0000534700000000 ] - [ -0.0002757300000000, 0.0000002800000000, -0.0001267600000000 ] - [ -0.0002795000000000, -0.0000209000000000, -0.0002131100000000 ] - [ 0.0000201500000000, -0.0000436300000000, -0.0001944700000000 ] - [ -0.0000318000000000, -0.0000034000000000, 0.0000934900000000 ] - [ -0.0000844000000000, -0.0000449600000000, 0.0004494900000000 ] - [ -0.0000344700000000, -0.0000031400000000, 0.0001614300000000 ] - [ -0.0001086900000000, -0.0000181900000000, 0.0002410600000000 ] - [ -0.0000279500000000, 0.0006740600000000, 0.0000232200000000 ] - [ 0.0000436600000000, -0.0000209500000000, 0.0000157100000000 ] - [ -0.0000366100000000, 0.0006846100000000, 0.0002324200000000 ] - [ -0.0000721100000000, -0.0043141500000000, -0.0031861700000000 ] - [ 0.0001890200000000, 0.0000002100000000, 0.0002272500000000 ] - [ 0.0003299000000000, -0.0043338700000000, 0.0034314800000000 ] - [ 0.0000386800000000, 0.0000001000000000, 0.0000450400000000 ] - [ -0.0001254600000000, -0.0000833800000000, -0.0003665500000000 ] - [ 0.0001252300000000, 0.0000011100000000, 0.0001994200000000 ] - [ 0.0003523600000000, -0.0000837300000000, 0.0006340800000000 ] - [ 0.0001040600000000, 0.0000011500000000, 0.0000711800000000 ] - [ -0.0000252200000000, -0.0011108500000000, 0.0002259800000000 ] - [ -0.0000285400000000, -0.0000768800000000, 0.0002266400000000 ] - [ -0.0000280700000000, 0.0010686000000000, 0.0002282000000000 ] - [ -0.0000289300000000, 0.0000826400000000, 0.0002263000000000 ] - [ -0.0000346300000000, -0.0043041300000000, 0.0002523000000000 ] - [ -0.0000244300000000, -0.0005600700000000, 0.0002355800000000 ] - [ -0.0000177300000000, 0.0054006800000000, 0.0002359300000000 ] - [ -0.0000243200000000, 0.0007167100000000, 0.0002296900000000 ] - [ 0.0014792400000000, -0.0437061500000000, 0.0015617400000000 ] - [ -0.0000703500000000, -0.0000920700000000, -0.0003793800000000 ] - [ -0.0000839400000000, 0.0082120400000000, -0.0003727500000000 ] - [ -0.0000701300000000, 0.0000575500000000, -0.0003787800000000 ] - [ -0.0000687000000000, -0.0007870000000000, -0.0003801600000000 ] - [ -0.0000740000000000, -0.0000670300000000, -0.0003771000000000 ] - [ -0.0000690100000000, 0.0007285700000000, -0.0003808300000000 ] - [ -0.0000730600000000, 0.0000703300000000, -0.0003778700000000 ] - [ 0.0001611700000000, -0.0011102400000000, -0.0002174000000000 ] - [ 0.0001660100000000, -0.0005608600000000, -0.0002207500000000 ] - [ 0.0001636300000000, 0.0010680400000000, -0.0002147300000000 ] - [ 0.0001630700000000, 0.0007177300000000, -0.0002175800000000 ] - [ 0.0001640000000000, -0.0000764600000000, -0.0002159000000000 ] - [ 0.0001597100000000, -0.0043047700000000, -0.0002360200000000 ] - [ 0.0001640100000000, 0.0000825300000000, -0.0002145300000000 ] - [ 0.0001520400000000, 0.0053997200000000, -0.0002210700000000 ] - [ 0.0094121200000000, 0.0050304700000000, 0.0005342400000000 ] - [ -0.0000777200000000, -0.0002680300000000, -0.0003004600000000 ] - [ -0.0092866000000000, 0.0050293600000000, -0.0009787600000000 ] - [ 0.0001423100000000, -0.0002555400000000, -0.0001611700000000 ] - [ 0.0001649800000000, 0.0000010500000000, -0.0001380200000000 ] - [ 0.0000210700000000, 0.0000245600000000, -0.0001759200000000 ] - [ -0.0001067400000000, 0.0000013300000000, -0.0003194100000000 ] - [ 0.0000280300000000, 0.0000238800000000, -0.0002883400000000 ] - [ 0.0000642000000000, 0.0000212200000000, 0.0006884600000000 ] - [ -0.0001260300000000, 0.0000088600000000, 0.0002858100000000 ] - [ 0.0000762900000000, 0.0000224700000000, 0.0000683800000000 ] - [ 0.0002724200000000, 0.0000087600000000, 0.0004634700000000 ] - [ 0.0002587000000000, 0.0000561700000000, 0.0002537500000000 ] - [ -0.0051611400000000, 0.0008071400000000, -0.0014454500000000 ] - [ -0.0001117700000000, 0.0000596400000000, 0.0004995700000000 ] - [ 0.0052819900000000, 0.0008146500000000, 0.0022205800000000 ] - [ -0.0053017700000000, 0.0050296100000000, 0.0054940800000000 ] - [ 0.0001215900000000, 0.0000241300000000, 0.0001374200000000 ] - [ 0.0049247600000000, 0.0050420700000000, -0.0050220900000000 ] - [ -0.0004443800000000, 0.0000242000000000, 0.0002935100000000 ] - [ 0.0013743800000000, -0.0002643700000000, -0.0028174000000000 ] - [ -0.0002387300000000, 0.0000007500000000, 0.0001733300000000 ] - [ -0.0016836700000000, -0.0002589700000000, 0.0032181200000000 ] - [ -0.0000872600000000, 0.0000013400000000, 0.0002619400000000 ]- atom: 73 displacement: [ -0.0049679261825285, 0.0000000000000000, 0.0086786928419520 ] forces: - [ 0.0043844500000000, 0.0000000000000000, 0.0030696500000000 ] - [ -0.0015967100000000, 0.0000000000000000, 0.0103255700000000 ] - [ 0.0030608800000000, 0.0000000000000000, 0.0016835700000000 ] - [ 0.0005756100000000, 0.0000000000000000, 0.0052577000000000 ] - [ -0.0007747200000000, 0.0000000000000000, -0.0018121300000000 ] - [ 0.0013451300000000, 0.0000000000000000, -0.0042828200000000 ] - [ -0.0003884400000000, 0.0000000000000000, -0.0012237500000000 ] - [ 0.0012087100000000, 0.0000000000000000, -0.0038722300000000 ] - [ 0.0021628300000000, -0.0006222800000000, -0.0049656800000000 ] - [ -0.0016245300000000, -0.0002896300000000, 0.0001260400000000 ] - [ 0.0021628300000000, 0.0006222800000000, -0.0049656800000000 ] - [ -0.0016245300000000, 0.0002896300000000, 0.0001260400000000 ] - [ -0.0092315600000000, -0.0020373600000000, 0.0098693800000000 ] - [ 0.0018338900000000, -0.0002704400000000, 0.0007872200000000 ] - [ -0.0092315600000000, 0.0020373600000000, 0.0098693800000000 ] - [ 0.0018338900000000, 0.0002704400000000, 0.0007872200000000 ] - [ 0.0006925500000000, 0.0000000000000000, -0.0025510100000000 ] - [ 0.0004939800000000, 0.0000000000000000, 0.0002112200000000 ] - [ -0.0004377400000000, 0.0000000000000000, -0.0002049600000000 ] - [ 0.0005062800000000, 0.0000000000000000, 0.0002111500000000 ] - [ -0.0011576000000000, 0.0000000000000000, -0.0003164700000000 ] - [ -0.0002497800000000, 0.0000000000000000, 0.0000861500000000 ] - [ 0.0006883100000000, 0.0000000000000000, -0.0002532200000000 ] - [ 0.0000574600000000, 0.0000000000000000, 0.0000895200000000 ] - [ 0.0539634700000000, 0.0000000000000000, 0.0563014500000000 ] - [ 0.0004189100000000, 0.0000000000000000, -0.0001516200000000 ] - [ -0.0006540400000000, 0.0000000000000000, 0.0002793900000000 ] - [ 0.0003908800000000, 0.0000000000000000, -0.0001450300000000 ] - [ 0.0003986200000000, 0.0000000000000000, -0.0004454000000000 ] - [ -0.0002598900000000, 0.0000000000000000, -0.0002267300000000 ] - [ 0.0003124600000000, 0.0000000000000000, -0.0003499000000000 ] - [ -0.0002220300000000, 0.0000000000000000, -0.0002183500000000 ] - [ -0.0006357900000000, 0.0000000000000000, -0.0006509900000000 ] - [ 0.0000621500000000, 0.0000000000000000, -0.0003110800000000 ] - [ -0.0003421100000000, 0.0000000000000000, 0.0000594900000000 ] - [ 0.0000128500000000, 0.0000000000000000, -0.0004037000000000 ] - [ 0.0002886600000000, 0.0000000000000000, -0.0003212600000000 ] - [ -0.0009810100000000, 0.0000000000000000, 0.0001468500000000 ] - [ 0.0001823000000000, 0.0000000000000000, -0.0003316100000000 ] - [ -0.0005044400000000, 0.0000000000000000, 0.0004916600000000 ] - [ -0.0013111200000000, -0.0004172500000000, -0.0001885800000000 ] - [ 0.0001487700000000, -0.0000281500000000, -0.0002353500000000 ] - [ -0.0013111200000000, 0.0004172500000000, -0.0001885800000000 ] - [ 0.0001487700000000, 0.0000281500000000, -0.0002353500000000 ] - [ -0.0000642400000000, 0.0000353500000000, -0.0002084100000000 ] - [ -0.0007965100000000, 0.0000577300000000, -0.0003776600000000 ] - [ -0.0000642400000000, -0.0000353500000000, -0.0002084100000000 ] - [ -0.0007965100000000, -0.0000577300000000, -0.0003776600000000 ] - [ -0.0003968400000000, -0.0002870800000000, -0.0001462400000000 ] - [ 0.0001776700000000, -0.0000140400000000, 0.0000855500000000 ] - [ -0.0003968400000000, 0.0002870800000000, -0.0001462400000000 ] - [ 0.0001776700000000, 0.0000140400000000, 0.0000855500000000 ] - [ 0.0005881500000000, 0.0002209700000000, -0.0000191500000000 ] - [ -0.0000284900000000, -0.0001257700000000, -0.0000485700000000 ] - [ 0.0005881500000000, -0.0002209700000000, -0.0000191500000000 ] - [ -0.0000284900000000, 0.0001257700000000, -0.0000485700000000 ] - [ -0.0016424600000000, -0.0053222300000000, 0.0000649900000000 ] - [ 0.0003175100000000, 0.0000082000000000, 0.0000697200000000 ] - [ -0.0016424600000000, 0.0053222300000000, 0.0000649900000000 ] - [ 0.0003175100000000, -0.0000082000000000, 0.0000697200000000 ] - [ 0.0004001300000000, 0.0001072800000000, -0.0001960300000000 ] - [ -0.0000474100000000, -0.0000212000000000, 0.0002029200000000 ] - [ 0.0004001300000000, -0.0001072800000000, -0.0001960300000000 ] - [ -0.0000474100000000, 0.0000212000000000, 0.0002029200000000 ] - [ -0.0001567200000000, 0.0000000000000000, 0.0025731700000000 ] - [ -0.0000124100000000, 0.0000000000000000, 0.0006524000000000 ] - [ 0.0006740900000000, 0.0000000000000000, 0.0018547900000000 ] - [ -0.0000753200000000, 0.0000000000000000, 0.0005993300000000 ] - [ -0.0063414100000000, 0.0000000000000000, 0.0046422000000000 ] - [ -0.0009590800000000, 0.0000000000000000, -0.0021549400000000 ] - [ -0.0044095900000000, 0.0000000000000000, -0.0008590500000000 ] - [ -0.0002545600000000, 0.0000000000000000, -0.0005914100000000 ] - [ -0.0190358000000000, 0.0000000000000000, -0.0917872700000000 ] - [ -0.0014178000000000, 0.0000000000000000, -0.0003470400000000 ] - [ 0.0033653000000000, 0.0000000000000000, -0.0048928400000000 ] - [ -0.0014576600000000, 0.0000000000000000, -0.0004131100000000 ] - [ -0.0015702800000000, 0.0000000000000000, 0.0015399200000000 ] - [ 0.0007082400000000, 0.0000000000000000, -0.0004160800000000 ] - [ -0.0014051700000000, 0.0000000000000000, 0.0012739700000000 ] - [ 0.0006525600000000, 0.0000000000000000, -0.0004149900000000 ] - [ 0.0011239900000000, 0.0000000000000000, -0.0006226200000000 ] - [ -0.0012598900000000, 0.0000000000000000, 0.0016627800000000 ] - [ 0.0003389700000000, 0.0000000000000000, -0.0011260400000000 ] - [ -0.0009682500000000, 0.0000000000000000, 0.0006941100000000 ] - [ -0.0004914900000000, 0.0000000000000000, 0.0001477500000000 ] - [ 0.0024787600000000, 0.0000000000000000, 0.0058055400000000 ] - [ -0.0003215700000000, 0.0000000000000000, 0.0001213000000000 ] - [ 0.0034524100000000, 0.0000000000000000, 0.0029271000000000 ] - [ -0.0012099500000000, -0.0019862200000000, -0.0036589000000000 ] - [ -0.0022589000000000, 0.0018298300000000, -0.0008643600000000 ] - [ -0.0012099500000000, 0.0019862200000000, -0.0036589000000000 ] - [ -0.0022589000000000, -0.0018298300000000, -0.0008643600000000 ] - [ -0.0000343800000000, 0.0000709700000000, 0.0006195300000000 ] - [ 0.0007308000000000, -0.0000749000000000, 0.0007960400000000 ] - [ -0.0000343800000000, -0.0000709700000000, 0.0006195300000000 ] - [ 0.0007308000000000, 0.0000749000000000, 0.0007960400000000 ] - [ 0.0009973700000000, 0.0002719100000000, 0.0005929200000000 ] - [ -0.0011645900000000, 0.0000185700000000, 0.0017656000000000 ] - [ 0.0009973700000000, -0.0002719100000000, 0.0005929200000000 ] - [ -0.0011645900000000, -0.0000185700000000, 0.0017656000000000 ] - [ -0.0016507400000000, -0.0002001800000000, 0.0004012900000000 ] - [ 0.0042685900000000, 0.0010151900000000, -0.0027551100000000 ] - [ -0.0016507400000000, 0.0002001800000000, 0.0004012900000000 ] - [ 0.0042685900000000, -0.0010151900000000, -0.0027551100000000 ] - [ -0.0052223000000000, 0.0094044800000000, 0.0045371400000000 ] - [ -0.0006813000000000, -0.0000049300000000, -0.0003046200000000 ] - [ -0.0052223000000000, -0.0094044800000000, 0.0045371400000000 ] - [ -0.0006813000000000, 0.0000049300000000, -0.0003046200000000 ] - [ -0.0009445100000000, -0.0001094100000000, 0.0033120200000000 ] - [ -0.0000642800000000, 0.0001381000000000, 0.0002332700000000 ] - [ -0.0009445100000000, 0.0001094100000000, 0.0033120200000000 ] - [ -0.0000642800000000, -0.0001381000000000, 0.0002332700000000 ]- atom: 73 displacement: [ 0.0049679261825285, 0.0000000000000000, -0.0086786928419520 ] forces: - [ -0.0033988200000000, 0.0000000000000000, -0.0033498000000000 ] - [ 0.0021869900000000, 0.0000000000000000, -0.0105747500000000 ] - [ -0.0021119300000000, 0.0000000000000000, -0.0019482800000000 ] - [ 0.0003405100000000, 0.0000000000000000, -0.0054789400000000 ] - [ 0.0016974400000000, 0.0000000000000000, 0.0015559600000000 ] - [ -0.0004141000000000, 0.0000000000000000, 0.0040327900000000 ] - [ 0.0013257300000000, 0.0000000000000000, 0.0009603900000000 ] - [ -0.0003057500000000, 0.0000000000000000, 0.0036409600000000 ] - [ -0.0030745000000000, 0.0005872700000000, 0.0051813800000000 ] - [ 0.0007047500000000, 0.0002817100000000, 0.0001660800000000 ] - [ -0.0030745000000000, -0.0005872700000000, 0.0051813800000000 ] - [ 0.0007047500000000, -0.0002817100000000, 0.0001660800000000 ] - [ 0.0084759900000000, 0.0025663900000000, -0.0100320200000000 ] - [ -0.0027739600000000, 0.0002278700000000, -0.0005209400000000 ] - [ 0.0084759900000000, -0.0025663900000000, -0.0100320200000000 ] - [ -0.0027739600000000, -0.0002278700000000, -0.0005209400000000 ] - [ -0.0001055400000000, 0.0000000000000000, 0.0027768600000000 ] - [ 0.0000843900000000, 0.0000000000000000, 0.0000581700000000 ] - [ 0.0010089800000000, 0.0000000000000000, 0.0004883900000000 ] - [ 0.0000681300000000, 0.0000000000000000, 0.0000822400000000 ] - [ 0.0017641900000000, 0.0000000000000000, 0.0005741600000000 ] - [ 0.0008196000000000, 0.0000000000000000, 0.0002114900000000 ] - [ -0.0001151200000000, 0.0000000000000000, 0.0005310200000000 ] - [ 0.0005184200000000, 0.0000000000000000, 0.0001903000000000 ] - [ -0.0555201200000000, 0.0000000000000000, -0.0600350200000000 ] - [ -0.0003330400000000, 0.0000000000000000, -0.0000895900000000 ] - [ 0.0007142600000000, 0.0000000000000000, -0.0005358000000000 ] - [ -0.0003460200000000, 0.0000000000000000, -0.0001282600000000 ] - [ -0.0003310600000000, 0.0000000000000000, 0.0001893700000000 ] - [ 0.0003367800000000, 0.0000000000000000, -0.0000223800000000 ] - [ -0.0002749900000000, 0.0000000000000000, 0.0000698200000000 ] - [ 0.0002962000000000, 0.0000000000000000, -0.0000320000000000 ] - [ 0.0004309800000000, 0.0000000000000000, 0.0003687200000000 ] - [ -0.0002869800000000, 0.0000000000000000, 0.0000406300000000 ] - [ 0.0001290500000000, 0.0000000000000000, -0.0003335800000000 ] - [ -0.0002172000000000, 0.0000000000000000, 0.0001230100000000 ] - [ -0.0005303700000000, 0.0000000000000000, 0.0000544000000000 ] - [ 0.0007613100000000, 0.0000000000000000, -0.0004232700000000 ] - [ -0.0003879000000000, 0.0000000000000000, 0.0000510400000000 ] - [ 0.0002804400000000, 0.0000000000000000, -0.0007656800000000 ] - [ 0.0007388300000000, 0.0004224400000000, -0.0000897700000000 ] - [ -0.0007283700000000, 0.0000267000000000, -0.0000314400000000 ] - [ 0.0007388300000000, -0.0004224400000000, -0.0000897700000000 ] - [ -0.0007283700000000, -0.0000267000000000, -0.0000314400000000 ] - [ -0.0005130200000000, -0.0000369800000000, -0.0000832000000000 ] - [ 0.0002163300000000, -0.0000565300000000, 0.0001032700000000 ] - [ -0.0005130200000000, 0.0000369800000000, -0.0000832000000000 ] - [ 0.0002163300000000, 0.0000565300000000, 0.0001032700000000 ] - [ 0.0003343200000000, 0.0002851500000000, 0.0004079100000000 ] - [ -0.0002271200000000, 0.0000128300000000, 0.0001839400000000 ] - [ 0.0003343200000000, -0.0002851500000000, 0.0004079100000000 ] - [ -0.0002271200000000, -0.0000128300000000, 0.0001839400000000 ] - [ -0.0006460600000000, -0.0002256800000000, 0.0002822800000000 ] - [ -0.0000230800000000, 0.0001292400000000, 0.0003210800000000 ] - [ -0.0006460600000000, 0.0002256800000000, 0.0002822800000000 ] - [ -0.0000230800000000, -0.0001292400000000, 0.0003210800000000 ] - [ 0.0018455000000000, 0.0053190900000000, 0.0002506600000000 ] - [ -0.0000958600000000, -0.0000104700000000, 0.0001996700000000 ] - [ 0.0018455000000000, -0.0053190900000000, 0.0002506600000000 ] - [ -0.0000958600000000, 0.0000104700000000, 0.0001996700000000 ] - [ -0.0001893000000000, -0.0001093700000000, 0.0004738200000000 ] - [ 0.0002624000000000, 0.0000213500000000, 0.0000687100000000 ] - [ -0.0001893000000000, 0.0001093700000000, 0.0004738200000000 ] - [ 0.0002624000000000, -0.0000213500000000, 0.0000687100000000 ] - [ 0.0000611500000000, 0.0000000000000000, -0.0020888400000000 ] - [ -0.0000772300000000, 0.0000000000000000, -0.0001771300000000 ] - [ -0.0007545300000000, 0.0000000000000000, -0.0013651800000000 ] - [ -0.0000203800000000, 0.0000000000000000, -0.0001091500000000 ] - [ 0.0063571200000000, 0.0000000000000000, -0.0042417900000000 ] - [ 0.0008544700000000, 0.0000000000000000, 0.0026424200000000 ] - [ 0.0043407900000000, 0.0000000000000000, 0.0013421300000000 ] - [ 0.0001648600000000, 0.0000000000000000, 0.0010579800000000 ] - [ 0.0206381100000000, 0.0000000000000000, 0.0951647900000000 ] - [ 0.0012596300000000, 0.0000000000000000, -0.0004448600000000 ] - [ -0.0035038400000000, 0.0000000000000000, 0.0041095600000000 ] - [ 0.0013041700000000, 0.0000000000000000, -0.0003749200000000 ] - [ 0.0014264200000000, 0.0000000000000000, -0.0023258900000000 ] - [ -0.0008485000000000, 0.0000000000000000, -0.0003741000000000 ] - [ 0.0012445300000000, 0.0000000000000000, -0.0020704400000000 ] - [ -0.0007925100000000, 0.0000000000000000, -0.0003730300000000 ] - [ -0.0007518900000000, 0.0000000000000000, 0.0001998600000000 ] - [ 0.0016065600000000, 0.0000000000000000, -0.0020879300000000 ] - [ 0.0000199700000000, 0.0000000000000000, 0.0007015900000000 ] - [ 0.0013228300000000, 0.0000000000000000, -0.0011216500000000 ] - [ 0.0008345500000000, 0.0000000000000000, -0.0005495300000000 ] - [ -0.0021257100000000, 0.0000000000000000, -0.0062539000000000 ] - [ 0.0006886100000000, 0.0000000000000000, -0.0005366300000000 ] - [ -0.0031204600000000, 0.0000000000000000, -0.0033570400000000 ] - [ 0.0012427000000000, 0.0019606100000000, 0.0031927700000000 ] - [ 0.0023353700000000, -0.0018508800000000, 0.0003925600000000 ] - [ 0.0012427000000000, -0.0019606100000000, 0.0031927700000000 ] - [ 0.0023353700000000, 0.0018508800000000, 0.0003925600000000 ] - [ 0.0001217000000000, -0.0000807500000000, -0.0011015000000000 ] - [ -0.0006575600000000, 0.0000720700000000, -0.0012644300000000 ] - [ 0.0001217000000000, 0.0000807500000000, -0.0011015000000000 ] - [ -0.0006575600000000, -0.0000720700000000, -0.0012644300000000 ] - [ -0.0008467100000000, -0.0002692100000000, 0.0002007200000000 ] - [ 0.0013131500000000, -0.0000283900000000, -0.0009694800000000 ] - [ -0.0008467100000000, 0.0002692100000000, 0.0002007200000000 ] - [ 0.0013131500000000, 0.0000283900000000, -0.0009694800000000 ] - [ 0.0017961600000000, 0.0001913700000000, 0.0003960600000000 ] - [ -0.0041218900000000, -0.0009916500000000, 0.0035524800000000 ] - [ 0.0017961600000000, -0.0001913700000000, 0.0003960600000000 ] - [ -0.0041218900000000, 0.0009916500000000, 0.0035524800000000 ] - [ 0.0048062400000000, -0.0092959700000000, -0.0041030700000000 ] - [ 0.0003224300000000, -0.0000003800000000, 0.0007083800000000 ] - [ 0.0048062400000000, 0.0092959700000000, -0.0041030700000000 ] - [ 0.0003224300000000, 0.0000003800000000, 0.0007083800000000 ] - [ 0.0005730700000000, 0.0001063300000000, -0.0028849700000000 ] - [ -0.0002981000000000, -0.0001375200000000, 0.0001746700000000 ] - [ 0.0005730700000000, -0.0001063300000000, -0.0028849700000000 ] - [ -0.0002981000000000, 0.0001375200000000, 0.0001746700000000 ]- atom: 81 displacement: [ 0.0099999294242568, 0.0000000000000000, -0.0000375700663103 ] forces: - [ 0.0150411300000000, 0.0000000000000000, -0.0090952600000000 ] - [ -0.0014347500000000, 0.0000000000000000, -0.0004558200000000 ] - [ 0.0050879700000000, 0.0000000000000000, 0.0011693000000000 ] - [ -0.0007700400000000, 0.0000000000000000, -0.0005152800000000 ] - [ 0.0004479800000000, 0.0000000000000000, 0.0036374600000000 ] - [ -0.0014248000000000, 0.0000000000000000, -0.0022592900000000 ] - [ 0.0008756400000000, 0.0000000000000000, 0.0027381900000000 ] - [ -0.0008822700000000, 0.0000000000000000, -0.0013057800000000 ] - [ -0.0026638300000000, 0.0003359100000000, 0.0004999200000000 ] - [ 0.0118078600000000, 0.0039921900000000, 0.0033182700000000 ] - [ -0.0026638300000000, -0.0003359100000000, 0.0004999200000000 ] - [ 0.0118078600000000, -0.0039921900000000, 0.0033182700000000 ] - [ -0.0007784700000000, 0.0001820400000000, -0.0023861800000000 ] - [ -0.0013900800000000, -0.0001605800000000, 0.0013875400000000 ] - [ -0.0007784700000000, -0.0001820400000000, -0.0023861800000000 ] - [ -0.0013900800000000, 0.0001605800000000, 0.0013875400000000 ] - [ -0.0006977500000000, 0.0000000000000000, -0.0002346200000000 ] - [ -0.0013933700000000, 0.0000000000000000, 0.0005998100000000 ] - [ 0.0001067600000000, 0.0000000000000000, -0.0000108100000000 ] - [ 0.0001866800000000, 0.0000000000000000, -0.0001095600000000 ] - [ 0.0001287600000000, 0.0000000000000000, 0.0001957900000000 ] - [ 0.0003754600000000, 0.0000000000000000, 0.0001393500000000 ] - [ 0.0002413400000000, 0.0000000000000000, 0.0001438900000000 ] - [ 0.0003794400000000, 0.0000000000000000, 0.0001160200000000 ] - [ -0.0010679200000000, 0.0000000000000000, -0.0019022200000000 ] - [ -0.0003309700000000, 0.0000000000000000, 0.0000079000000000 ] - [ -0.0000869400000000, 0.0000000000000000, -0.0000941600000000 ] - [ -0.0003867800000000, 0.0000000000000000, 0.0000006900000000 ] - [ -0.0000626800000000, 0.0000000000000000, -0.0000285900000000 ] - [ 0.0000360600000000, 0.0000000000000000, -0.0005129900000000 ] - [ -0.0000513200000000, 0.0000000000000000, -0.0000703200000000 ] - [ -0.0000122300000000, 0.0000000000000000, -0.0003905900000000 ] - [ 0.3909359400000000, 0.0000000000000000, -0.1404175100000000 ] - [ -0.0003641400000000, 0.0000000000000000, -0.0000826200000000 ] - [ 0.0000507400000000, 0.0000000000000000, -0.0002678700000000 ] - [ -0.0002610900000000, 0.0000000000000000, -0.0001041000000000 ] - [ -0.0001398900000000, 0.0000000000000000, 0.0000669100000000 ] - [ -0.0001514700000000, 0.0000000000000000, -0.0003065200000000 ] - [ -0.0001526200000000, 0.0000000000000000, 0.0000194200000000 ] - [ -0.0001155600000000, 0.0000000000000000, -0.0002839300000000 ] - [ -0.0002611800000000, 0.0041107500000000, -0.0009474100000000 ] - [ -0.0005413800000000, -0.0000148500000000, -0.0001864500000000 ] - [ -0.0002611800000000, -0.0041107500000000, -0.0009474100000000 ] - [ -0.0005413800000000, 0.0000148500000000, -0.0001864500000000 ] - [ -0.0002596800000000, -0.0000210100000000, -0.0000297000000000 ] - [ -0.0002516400000000, 0.0000253300000000, -0.0002498400000000 ] - [ -0.0002596800000000, 0.0000210100000000, -0.0000297000000000 ] - [ -0.0002516400000000, -0.0000253300000000, -0.0002498400000000 ] - [ -0.0016247500000000, 0.0009463500000000, 0.0006441500000000 ] - [ -0.0003853900000000, -0.0002276800000000, 0.0001302600000000 ] - [ -0.0016247500000000, -0.0009463500000000, 0.0006441500000000 ] - [ -0.0003853900000000, 0.0002276800000000, 0.0001302600000000 ] - [ 0.0001406400000000, -0.0001101400000000, 0.0000695700000000 ] - [ -0.0000151000000000, -0.0000171600000000, 0.0001178300000000 ] - [ 0.0001406400000000, 0.0001101400000000, 0.0000695700000000 ] - [ -0.0000151000000000, 0.0000171600000000, 0.0001178300000000 ] - [ -0.0000804800000000, 0.0002599900000000, -0.0001033600000000 ] - [ -0.0000862600000000, 0.0009230400000000, 0.0000617700000000 ] - [ -0.0000804800000000, -0.0002599900000000, -0.0001033600000000 ] - [ -0.0000862600000000, -0.0009230400000000, 0.0000617700000000 ] - [ 0.0000458600000000, -0.0000159500000000, 0.0002144400000000 ] - [ 0.0002903700000000, 0.0000674700000000, 0.0000281800000000 ] - [ 0.0000458600000000, 0.0000159500000000, 0.0002144400000000 ] - [ 0.0002903700000000, -0.0000674700000000, 0.0000281800000000 ] - [ 0.0020203200000000, 0.0000000000000000, -0.0004313800000000 ] - [ 0.0070383800000000, 0.0000000000000000, 0.0043514900000000 ] - [ 0.0009965100000000, 0.0000000000000000, 0.0001559800000000 ] - [ 0.0011629500000000, 0.0000000000000000, 0.0006514700000000 ] - [ -0.0016823800000000, 0.0000000000000000, -0.0001957100000000 ] - [ 0.0002909600000000, 0.0000000000000000, 0.0002203000000000 ] - [ -0.0006471400000000, 0.0000000000000000, 0.0006968300000000 ] - [ 0.0002607400000000, 0.0000000000000000, 0.0002329500000000 ] - [ 0.0006104300000000, 0.0000000000000000, 0.0010566500000000 ] - [ 0.0009413300000000, 0.0000000000000000, -0.0014817900000000 ] - [ 0.0003620200000000, 0.0000000000000000, 0.0000339300000000 ] - [ 0.0003664900000000, 0.0000000000000000, -0.0014801000000000 ] - [ 0.0007877900000000, 0.0000000000000000, -0.0006662100000000 ] - [ -0.0023938800000000, 0.0000000000000000, 0.0008814400000000 ] - [ 0.0006065000000000, 0.0000000000000000, -0.0006013300000000 ] - [ -0.0031016400000000, 0.0000000000000000, 0.0016466800000000 ] - [ -0.4301664700000000, 0.0000000000000000, 0.1466510600000000 ] - [ 0.0008967500000000, 0.0000000000000000, -0.0001974700000000 ] - [ -0.0023306300000000, 0.0000000000000000, -0.0012408100000000 ] - [ 0.0008080400000000, 0.0000000000000000, -0.0001769300000000 ] - [ 0.0003208000000000, 0.0000000000000000, -0.0010340300000000 ] - [ 0.0002524300000000, 0.0000000000000000, 0.0007968200000000 ] - [ 0.0004101000000000, 0.0000000000000000, -0.0011622200000000 ] - [ 0.0003727900000000, 0.0000000000000000, 0.0005885200000000 ] - [ -0.0022776900000000, -0.0039684700000000, 0.0041174900000000 ] - [ 0.0008268600000000, 0.0000058800000000, -0.0002367100000000 ] - [ -0.0022776900000000, 0.0039684700000000, 0.0041174900000000 ] - [ 0.0008268600000000, -0.0000058800000000, -0.0002367100000000 ] - [ 0.0005893000000000, 0.0000521900000000, -0.0006401100000000 ] - [ 0.0006377700000000, -0.0000083600000000, 0.0008457000000000 ] - [ 0.0005893000000000, -0.0000521900000000, -0.0006401100000000 ] - [ 0.0006377700000000, 0.0000083600000000, 0.0008457000000000 ] - [ 0.0001320000000000, -0.0051343200000000, -0.0053649400000000 ] - [ 0.0011924500000000, 0.0002810100000000, 0.0004652600000000 ] - [ 0.0001320000000000, 0.0051343200000000, -0.0053649400000000 ] - [ 0.0011924500000000, -0.0002810100000000, 0.0004652600000000 ] - [ 0.0001851600000000, 0.0015369800000000, -0.0004192500000000 ] - [ 0.0003449700000000, -0.0000730200000000, 0.0006917600000000 ] - [ 0.0001851600000000, -0.0015369800000000, -0.0004192500000000 ] - [ 0.0003449700000000, 0.0000730200000000, 0.0006917600000000 ] - [ 0.0005585300000000, -0.0002599800000000, 0.0005059200000000 ] - [ 0.0033760800000000, 0.0042400100000000, -0.0025871400000000 ] - [ 0.0005585300000000, 0.0002599800000000, 0.0005059200000000 ] - [ 0.0033760800000000, -0.0042400100000000, -0.0025871400000000 ] - [ 0.0000066400000000, 0.0001802500000000, 0.0007368400000000 ] - [ -0.0006638000000000, 0.0000108200000000, -0.0005253400000000 ] - [ 0.0000066400000000, -0.0001802500000000, 0.0007368400000000 ] - [ -0.0006638000000000, -0.0000108200000000, -0.0005253400000000 ]- atom: 81 displacement: [ -0.0099999294242568, 0.0000000000000000, 0.0000375700663103 ] forces: - [ -0.0141488100000000, 0.0000000000000000, 0.0086531800000000 ] - [ 0.0023759400000000, 0.0000000000000000, 0.0002265600000000 ] - [ -0.0042022700000000, 0.0000000000000000, -0.0014260100000000 ] - [ 0.0017099100000000, 0.0000000000000000, 0.0002734200000000 ] - [ 0.0004690900000000, 0.0000000000000000, -0.0039151700000000 ] - [ 0.0023528200000000, 0.0000000000000000, 0.0020071200000000 ] - [ 0.0000120600000000, 0.0000000000000000, -0.0029697700000000 ] - [ 0.0018100200000000, 0.0000000000000000, 0.0010758000000000 ] - [ 0.0017605600000000, -0.0003582700000000, -0.0002631400000000 ] - [ -0.0127532100000000, -0.0038960100000000, -0.0029880800000000 ] - [ 0.0017605600000000, 0.0003582700000000, -0.0002631400000000 ] - [ -0.0127532100000000, 0.0038960100000000, -0.0029880800000000 ] - [ -0.0001363100000000, -0.0001740100000000, 0.0026486100000000 ] - [ 0.0004708600000000, 0.0001492200000000, -0.0011341400000000 ] - [ -0.0001363100000000, 0.0001740100000000, 0.0026486100000000 ] - [ 0.0004708600000000, -0.0001492200000000, -0.0011341400000000 ] - [ 0.0013008100000000, 0.0000000000000000, 0.0005060100000000 ] - [ 0.0019695000000000, 0.0000000000000000, -0.0003187600000000 ] - [ 0.0004709000000000, 0.0000000000000000, 0.0002744600000000 ] - [ 0.0003912100000000, 0.0000000000000000, 0.0003781200000000 ] - [ 0.0004494500000000, 0.0000000000000000, 0.0000729400000000 ] - [ 0.0002019400000000, 0.0000000000000000, 0.0001367100000000 ] - [ 0.0003377100000000, 0.0000000000000000, 0.0001133600000000 ] - [ 0.0001982000000000, 0.0000000000000000, 0.0001623900000000 ] - [ 0.0011494000000000, 0.0000000000000000, 0.0016914300000000 ] - [ 0.0004044700000000, 0.0000000000000000, -0.0002609000000000 ] - [ 0.0001532300000000, 0.0000000000000000, -0.0001646200000000 ] - [ 0.0004476400000000, 0.0000000000000000, -0.0002652500000000 ] - [ 0.0001303700000000, 0.0000000000000000, -0.0002306000000000 ] - [ 0.0000479600000000, 0.0000000000000000, 0.0002569000000000 ] - [ 0.0001134100000000, 0.0000000000000000, -0.0001912300000000 ] - [ 0.0000740100000000, 0.0000000000000000, 0.0001306100000000 ] - [ -0.4180339000000000, 0.0000000000000000, 0.1535415700000000 ] - [ 0.0001421700000000, 0.0000000000000000, -0.0001913100000000 ] - [ -0.0002812300000000, 0.0000000000000000, -0.0000083100000000 ] - [ 0.0000505600000000, 0.0000000000000000, -0.0001738500000000 ] - [ -0.0000797100000000, 0.0000000000000000, -0.0003432200000000 ] - [ -0.0000733900000000, 0.0000000000000000, 0.0000361700000000 ] - [ -0.0000799400000000, 0.0000000000000000, -0.0002912200000000 ] - [ -0.0001125800000000, 0.0000000000000000, 0.0000142500000000 ] - [ -0.0003558700000000, -0.0041574300000000, 0.0007013400000000 ] - [ -0.0000376300000000, 0.0000132000000000, -0.0000817700000000 ] - [ -0.0003558700000000, 0.0041574300000000, 0.0007013400000000 ] - [ -0.0000376300000000, -0.0000132000000000, -0.0000817700000000 ] - [ -0.0003200100000000, 0.0000209500000000, -0.0002352500000000 ] - [ -0.0003276700000000, -0.0000251600000000, -0.0000242100000000 ] - [ -0.0003200100000000, -0.0000209500000000, -0.0002352500000000 ] - [ -0.0003276700000000, 0.0000251600000000, -0.0000242100000000 ] - [ 0.0015751900000000, -0.0009637800000000, -0.0003986100000000 ] - [ 0.0003222500000000, 0.0002246100000000, 0.0001264500000000 ] - [ 0.0015751900000000, 0.0009637800000000, -0.0003986100000000 ] - [ 0.0003222500000000, -0.0002246100000000, 0.0001264500000000 ] - [ -0.0002041500000000, 0.0001095100000000, 0.0001913800000000 ] - [ -0.0000442600000000, 0.0000175600000000, 0.0001437700000000 ] - [ -0.0002041500000000, -0.0001095100000000, 0.0001913800000000 ] - [ -0.0000442600000000, -0.0000175600000000, 0.0001437700000000 ] - [ 0.0003145500000000, -0.0002673900000000, 0.0003739800000000 ] - [ 0.0003150100000000, -0.0009135300000000, 0.0002035700000000 ] - [ 0.0003145500000000, 0.0002673900000000, 0.0003739800000000 ] - [ 0.0003150100000000, 0.0009135300000000, 0.0002035700000000 ] - [ 0.0001745700000000, 0.0000162800000000, 0.0000563400000000 ] - [ -0.0000688200000000, -0.0000665500000000, 0.0002430600000000 ] - [ 0.0001745700000000, -0.0000162800000000, 0.0000563400000000 ] - [ -0.0000688200000000, 0.0000665500000000, 0.0002430600000000 ] - [ -0.0021278500000000, 0.0000000000000000, 0.0009342100000000 ] - [ -0.0070109300000000, 0.0000000000000000, -0.0038131600000000 ] - [ -0.0010666000000000, 0.0000000000000000, 0.0003301400000000 ] - [ -0.0012668000000000, 0.0000000000000000, -0.0001572000000000 ] - [ 0.0016001200000000, 0.0000000000000000, 0.0006871400000000 ] - [ -0.0003837800000000, 0.0000000000000000, 0.0002811700000000 ] - [ 0.0005703100000000, 0.0000000000000000, -0.0002228900000000 ] - [ -0.0003514800000000, 0.0000000000000000, 0.0002573300000000 ] - [ -0.0007947100000000, 0.0000000000000000, -0.0018903400000000 ] - [ -0.0011024300000000, 0.0000000000000000, 0.0006873200000000 ] - [ -0.0005159200000000, 0.0000000000000000, -0.0008274400000000 ] - [ -0.0005210300000000, 0.0000000000000000, 0.0006803900000000 ] - [ -0.0009303100000000, 0.0000000000000000, -0.0001186300000000 ] - [ 0.0022297500000000, 0.0000000000000000, -0.0017086600000000 ] - [ -0.0007541200000000, 0.0000000000000000, -0.0001844800000000 ] - [ 0.0029267400000000, 0.0000000000000000, -0.0024506200000000 ] - [ 0.4572330500000000, 0.0000000000000000, -0.1603673700000000 ] - [ -0.0005433300000000, 0.0000000000000000, -0.0002235400000000 ] - [ 0.0027003400000000, 0.0000000000000000, 0.0008276500000000 ] - [ -0.0004420500000000, 0.0000000000000000, -0.0002481500000000 ] - [ 0.0000488900000000, 0.0000000000000000, 0.0006040000000000 ] - [ 0.0001177900000000, 0.0000000000000000, -0.0012403100000000 ] - [ -0.0000470800000000, 0.0000000000000000, 0.0007303800000000 ] - [ -0.0000055900000000, 0.0000000000000000, -0.0010227400000000 ] - [ 0.0024108500000000, 0.0040062400000000, -0.0046304500000000 ] - [ -0.0007555500000000, -0.0000122600000000, -0.0002501800000000 ] - [ 0.0024108500000000, -0.0040062400000000, -0.0046304500000000 ] - [ -0.0007555500000000, 0.0000122600000000, -0.0002501800000000 ] - [ -0.0005051500000000, -0.0000497500000000, 0.0001550800000000 ] - [ -0.0005697700000000, 0.0000049100000000, -0.0013404500000000 ] - [ -0.0005051500000000, 0.0000497500000000, 0.0001550800000000 ] - [ -0.0005697700000000, -0.0000049100000000, -0.0013404500000000 ] - [ 0.0000351900000000, 0.0051318200000000, 0.0061715800000000 ] - [ -0.0010401500000000, -0.0002830300000000, 0.0003283100000000 ] - [ 0.0000351900000000, -0.0051318200000000, 0.0061715800000000 ] - [ -0.0010401500000000, 0.0002830300000000, 0.0003283100000000 ] - [ -0.0000240200000000, -0.0015473700000000, 0.0012160500000000 ] - [ -0.0001907200000000, 0.0000775000000000, 0.0000957800000000 ] - [ -0.0000240200000000, 0.0015473700000000, 0.0012160500000000 ] - [ -0.0001907200000000, -0.0000775000000000, 0.0000957800000000 ] - [ -0.0009272600000000, 0.0002668700000000, -0.0000855200000000 ] - [ -0.0037034700000000, -0.0041878300000000, 0.0029843500000000 ] - [ -0.0009272600000000, -0.0002668700000000, -0.0000855200000000 ] - [ -0.0037034700000000, 0.0041878300000000, 0.0029843500000000 ] - [ -0.0003714000000000, -0.0001760700000000, -0.0003166800000000 ] - [ 0.0002994300000000, -0.0000114500000000, 0.0009363600000000 ] - [ -0.0003714000000000, 0.0001760700000000, -0.0003166800000000 ] - [ 0.0002994300000000, 0.0000114500000000, 0.0009363600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005193300000000, 0.0092989600000000, -0.0001840600000000 ] - [ 0.0004545500000000, 0.0003677600000000, -0.0001266900000000 ] - [ 0.0004567100000000, -0.0058443500000000, -0.0001137600000000 ] - [ 0.0004611200000000, -0.0003676600000000, -0.0001191800000000 ] - [ 0.0004566600000000, 0.0038928400000000, -0.0001208300000000 ] - [ 0.0004516400000000, 0.0011955100000000, -0.0001327900000000 ] - [ 0.0004637000000000, -0.0038559200000000, -0.0001330800000000 ] - [ 0.0004515500000000, -0.0012522100000000, -0.0001264000000000 ] - [ -0.0001344200000000, 0.0000008000000000, 0.0000675200000000 ] - [ -0.0023752700000000, 0.0073876400000000, 0.0022871100000000 ] - [ -0.0007932100000000, -0.0000011300000000, 0.0001936100000000 ] - [ 0.0017458500000000, 0.0068720900000000, -0.0015981800000000 ] - [ 0.0009106400000000, 0.0001351400000000, 0.0017452700000000 ] - [ -0.0005462400000000, -0.0000136500000000, 0.0002293200000000 ] - [ -0.0018423800000000, 0.0001191000000000, -0.0015203400000000 ] - [ -0.0003603300000000, 0.0000043400000000, 0.0000249300000000 ] - [ 0.0002893200000000, 0.0004517100000000, 0.0001362100000000 ] - [ 0.0002870400000000, 0.0004870600000000, 0.0001370000000000 ] - [ 0.0002910200000000, -0.0003280600000000, 0.0001335700000000 ] - [ 0.0002918100000000, -0.0003651400000000, 0.0001300100000000 ] - [ 0.0002908100000000, -0.0000790300000000, 0.0001311900000000 ] - [ 0.0002893100000000, 0.0000356900000000, 0.0001367800000000 ] - [ 0.0002895100000000, 0.0001576800000000, 0.0001348900000000 ] - [ 0.0002904100000000, -0.0000356600000000, 0.0001333900000000 ] - [ 0.0000267500000000, 0.0012280600000000, -0.0001318300000000 ] - [ 0.0000248500000000, 0.0001485600000000, -0.0001330200000000 ] - [ 0.0000293700000000, -0.0009117600000000, -0.0001293600000000 ] - [ 0.0000362600000000, -0.0001723200000000, -0.0001256200000000 ] - [ 0.0000335300000000, 0.0000494600000000, -0.0001283800000000 ] - [ 0.0000357000000000, 0.0002737500000000, -0.0001366200000000 ] - [ 0.0000330600000000, -0.0000508100000000, -0.0001287700000000 ] - [ 0.0000352400000000, -0.0004382800000000, -0.0001290100000000 ] - [ 0.0020452300000000, 0.0047938500000000, -0.0009017000000000 ] - [ -0.0001189700000000, 0.0000191500000000, -0.0001327200000000 ] - [ -0.0001089600000000, -0.0017760200000000, -0.0001382100000000 ] - [ -0.0001153500000000, -0.0000178400000000, -0.0001338600000000 ] - [ -0.0001139200000000, 0.0000556600000000, -0.0001358400000000 ] - [ -0.0001085300000000, 0.0001026900000000, -0.0001378900000000 ] - [ -0.0001229300000000, -0.0000415300000000, -0.0001329700000000 ] - [ -0.0001079900000000, -0.0000947900000000, -0.0001384500000000 ] - [ 0.0026794400000000, -0.0043130700000000, 0.0013681400000000 ] - [ -0.0003499200000000, 0.0000009400000000, -0.0001619300000000 ] - [ -0.0032522300000000, -0.0043323900000000, -0.0015915000000000 ] - [ -0.0002303000000000, 0.0000012200000000, -0.0001067700000000 ] - [ -0.0004072000000000, -0.0000002500000000, -0.0001161100000000 ] - [ 0.0002650100000000, -0.0000837200000000, -0.0000868600000000 ] - [ -0.0001734000000000, 0.0000004200000000, -0.0001583600000000 ] - [ -0.0008400000000000, -0.0000838300000000, -0.0001797500000000 ] - [ 0.0016914600000000, -0.0008084500000000, -0.0002400400000000 ] - [ -0.0000997300000000, -0.0000210500000000, 0.0000790100000000 ] - [ -0.0017511900000000, -0.0008088200000000, 0.0004929700000000 ] - [ 0.0000382600000000, -0.0000207200000000, 0.0001842700000000 ] - [ -0.0000850500000000, -0.0000034500000000, 0.0002160200000000 ] - [ -0.0000197200000000, 0.0000001500000000, 0.0001171400000000 ] - [ 0.0000166600000000, -0.0000029200000000, 0.0000393000000000 ] - [ -0.0000495500000000, 0.0000003000000000, 0.0001346300000000 ] - [ 0.0003613200000000, -0.0000434000000000, 0.0003438400000000 ] - [ 0.0002013500000000, 0.0006738200000000, 0.0001922600000000 ] - [ -0.0001322700000000, -0.0000448700000000, -0.0000721000000000 ] - [ 0.0000246100000000, 0.0006857100000000, 0.0000794500000000 ] - [ 0.0001393800000000, -0.0000032800000000, 0.0001543700000000 ] - [ 0.0000505000000000, -0.0000184300000000, 0.0000140400000000 ] - [ 0.0000954700000000, -0.0000034100000000, 0.0001132900000000 ] - [ 0.0001698900000000, -0.0000207900000000, 0.0002592900000000 ] - [ -0.0000392400000000, -0.0011079300000000, 0.0002470000000000 ] - [ -0.0000183600000000, -0.0043082900000000, 0.0002424600000000 ] - [ -0.0000412200000000, 0.0010665500000000, 0.0002447700000000 ] - [ -0.0000304100000000, 0.0054033300000000, 0.0002392300000000 ] - [ -0.0000385200000000, -0.0005602500000000, 0.0002536600000000 ] - [ -0.0000422600000000, -0.0000752900000000, 0.0002430300000000 ] - [ -0.0000391100000000, 0.0007177800000000, 0.0002457400000000 ] - [ -0.0000404900000000, 0.0000810800000000, 0.0002457200000000 ] - [ -0.0000802200000000, -0.0011074200000000, -0.0003965700000000 ] - [ -0.0000864600000000, -0.0005598800000000, -0.0003931300000000 ] - [ -0.0000775800000000, 0.0010656900000000, -0.0003962600000000 ] - [ -0.0000883500000000, 0.0007177000000000, -0.0003984400000000 ] - [ -0.0000780800000000, -0.0000750100000000, -0.0003985500000000 ] - [ -0.0000928000000000, -0.0043045300000000, -0.0004123800000000 ] - [ -0.0000772600000000, 0.0000814200000000, -0.0003965700000000 ] - [ -0.0000931100000000, 0.0054002900000000, -0.0003932300000000 ] - [ -0.0022696200000000, -0.0437310600000000, 0.0001597500000000 ] - [ 0.0001807700000000, -0.0000652700000000, -0.0002127200000000 ] - [ 0.0001851300000000, 0.0082117600000000, -0.0002261000000000 ] - [ 0.0001820100000000, 0.0000682600000000, -0.0002128300000000 ] - [ 0.0001773800000000, -0.0000938400000000, -0.0002066000000000 ] - [ 0.0001862300000000, -0.0007863300000000, -0.0002101800000000 ] - [ 0.0001816900000000, 0.0000589700000000, -0.0002087500000000 ] - [ 0.0001876900000000, 0.0007278800000000, -0.0002098100000000 ] - [ -0.0019635200000000, 0.0050286600000000, -0.0073306400000000 ] - [ 0.0001131300000000, -0.0000018000000000, -0.0002825800000000 ] - [ 0.0020338900000000, 0.0050384900000000, 0.0067770800000000 ] - [ -0.0000382700000000, 0.0000040300000000, -0.0002102700000000 ] - [ -0.0000345300000000, 0.0000235000000000, 0.0000363700000000 ] - [ 0.0018996400000000, -0.0002663200000000, 0.0026038300000000 ] - [ 0.0001124500000000, 0.0000252800000000, -0.0005340800000000 ] - [ -0.0018000600000000, -0.0002579300000000, -0.0030629300000000 ] - [ -0.0052778300000000, 0.0050361700000000, 0.0081460600000000 ] - [ 0.0000464300000000, 0.0000240100000000, 0.0003723000000000 ] - [ 0.0053941000000000, 0.0050350800000000, -0.0072966200000000 ] - [ 0.0001326200000000, 0.0000245200000000, 0.0004283600000000 ] - [ 0.0001962000000000, -0.0002718800000000, 0.0003491900000000 ] - [ -0.0000724900000000, 0.0000011100000000, 0.0004689000000000 ] - [ -0.0000389300000000, -0.0002529000000000, 0.0004626400000000 ] - [ 0.0002276100000000, 0.0000020900000000, 0.0003231700000000 ] - [ -0.0004402100000000, 0.0000208600000000, 0.0000480400000000 ] - [ 0.0040172500000000, 0.0008064200000000, -0.0034127400000000 ] - [ 0.0000755100000000, 0.0000230000000000, 0.0003732900000000 ] - [ -0.0043893600000000, 0.0008175400000000, 0.0038073200000000 ] - [ 0.0000018400000000, 0.0000092500000000, 0.0000851100000000 ] - [ -0.0001703900000000, 0.0000549900000000, 0.0004388000000000 ] - [ -0.0003569000000000, 0.0000081500000000, 0.0003396500000000 ] - [ -0.0002012200000000, 0.0000610100000000, -0.0000053800000000 ]- atom: 81 displacement: [ -0.0049679261825285, 0.0000000000000000, 0.0086786928419520 ] forces: - [ -0.0057660700000000, 0.0000000000000000, 0.0150174100000000 ] - [ 0.0002791900000000, 0.0000000000000000, 0.0004366800000000 ] - [ 0.0005501900000000, 0.0000000000000000, 0.0011386200000000 ] - [ 0.0003240000000000, 0.0000000000000000, 0.0004688800000000 ] - [ 0.0052140900000000, 0.0000000000000000, -0.0056844300000000 ] - [ -0.0008018100000000, 0.0000000000000000, -0.0008322300000000 ] - [ 0.0028720600000000, 0.0000000000000000, -0.0042953100000000 ] - [ -0.0010535300000000, 0.0000000000000000, -0.0014712300000000 ] - [ 0.0011518600000000, -0.0000625500000000, 0.0007423200000000 ] - [ -0.0085550200000000, -0.0016478100000000, 0.0096088000000000 ] - [ 0.0011518600000000, 0.0000625500000000, 0.0007423200000000 ] - [ -0.0085550200000000, 0.0016478100000000, 0.0096088000000000 ] - [ -0.0032047300000000, 0.0004347400000000, -0.0021655200000000 ] - [ 0.0021788000000000, 0.0003957500000000, -0.0027790600000000 ] - [ -0.0032047300000000, -0.0004347400000000, -0.0021655200000000 ] - [ 0.0021788000000000, -0.0003957500000000, -0.0027790600000000 ] - [ 0.0005779200000000, 0.0000000000000000, 0.0007167600000000 ] - [ 0.0017778500000000, 0.0000000000000000, 0.0005809200000000 ] - [ 0.0005210300000000, 0.0000000000000000, 0.0005829300000000 ] - [ 0.0007370300000000, 0.0000000000000000, 0.0010258700000000 ] - [ 0.0003838900000000, 0.0000000000000000, -0.0001684500000000 ] - [ 0.0002449400000000, 0.0000000000000000, -0.0003210800000000 ] - [ 0.0001692200000000, 0.0000000000000000, -0.0001277000000000 ] - [ 0.0001722100000000, 0.0000000000000000, -0.0001706400000000 ] - [ -0.0009702400000000, 0.0000000000000000, -0.0000152000000000 ] - [ 0.0000846900000000, 0.0000000000000000, 0.0001664100000000 ] - [ -0.0005075300000000, 0.0000000000000000, 0.0002865500000000 ] - [ 0.0002903200000000, 0.0000000000000000, -0.0000893400000000 ] - [ 0.0002981400000000, 0.0000000000000000, -0.0003699800000000 ] - [ -0.0010729500000000, 0.0000000000000000, 0.0013218900000000 ] - [ 0.0002748500000000, 0.0000000000000000, -0.0003519500000000 ] - [ -0.0000642100000000, 0.0000000000000000, -0.0004143900000000 ] - [ -0.3363013200000000, 0.0000000000000000, 0.1295529100000000 ] - [ -0.0000832900000000, 0.0000000000000000, 0.0000114400000000 ] - [ -0.0002663300000000, 0.0000000000000000, 0.0007897600000000 ] - [ -0.0001568900000000, 0.0000000000000000, 0.0000032300000000 ] - [ 0.0000870700000000, 0.0000000000000000, -0.0006802700000000 ] - [ -0.0001672000000000, 0.0000000000000000, -0.0004378000000000 ] - [ 0.0000973900000000, 0.0000000000000000, -0.0006098600000000 ] - [ -0.0001495900000000, 0.0000000000000000, -0.0003419500000000 ] - [ -0.0012964500000000, 0.0012029800000000, 0.0021391400000000 ] - [ -0.0000573400000000, 0.0000348000000000, 0.0000807500000000 ] - [ -0.0012964500000000, -0.0012029800000000, 0.0021391400000000 ] - [ -0.0000573400000000, -0.0000348000000000, 0.0000807500000000 ] - [ -0.0002696300000000, 0.0000125300000000, -0.0004585100000000 ] - [ -0.0004698900000000, -0.0001342100000000, -0.0004493300000000 ] - [ -0.0002696300000000, -0.0000125300000000, -0.0004585100000000 ] - [ -0.0004698900000000, 0.0001342100000000, -0.0004493300000000 ] - [ 0.0010043000000000, -0.0005357100000000, 0.0004688300000000 ] - [ -0.0001413900000000, 0.0001701100000000, 0.0004433500000000 ] - [ 0.0010043000000000, 0.0005357100000000, 0.0004688300000000 ] - [ -0.0001413900000000, -0.0001701100000000, 0.0004433500000000 ] - [ -0.0000619400000000, 0.0001352800000000, -0.0002290000000000 ] - [ 0.0000148700000000, -0.0000183100000000, -0.0000776900000000 ] - [ -0.0000619400000000, -0.0001352800000000, -0.0002290000000000 ] - [ 0.0000148700000000, 0.0000183100000000, -0.0000776900000000 ] - [ -0.0001052800000000, 0.0000222800000000, 0.0005462200000000 ] - [ 0.0001524700000000, -0.0007847100000000, 0.0001127800000000 ] - [ -0.0001052800000000, -0.0000222800000000, 0.0005462200000000 ] - [ 0.0001524700000000, 0.0007847100000000, 0.0001127800000000 ] - [ 0.0002246900000000, 0.0000302300000000, -0.0001400600000000 ] - [ 0.0001016100000000, -0.0002933900000000, -0.0003627400000000 ] - [ 0.0002246900000000, -0.0000302300000000, -0.0001400600000000 ] - [ 0.0001016100000000, 0.0002933900000000, -0.0003627400000000 ] - [ -0.0020040800000000, 0.0000000000000000, -0.0000817000000000 ] - [ -0.0007315100000000, 0.0000000000000000, -0.0028063900000000 ] - [ -0.0017836500000000, 0.0000000000000000, -0.0002658100000000 ] - [ 0.0030953100000000, 0.0000000000000000, -0.0014340800000000 ] - [ 0.0024807400000000, 0.0000000000000000, 0.0028414500000000 ] - [ -0.0004120300000000, 0.0000000000000000, 0.0009998300000000 ] - [ 0.0007703100000000, 0.0000000000000000, 0.0012155700000000 ] - [ -0.0003249500000000, 0.0000000000000000, 0.0008781400000000 ] - [ 0.0011767200000000, 0.0000000000000000, -0.0006202400000000 ] - [ -0.0035818900000000, 0.0000000000000000, 0.0002773700000000 ] - [ 0.0012438300000000, 0.0000000000000000, -0.0006374900000000 ] - [ -0.0013389500000000, 0.0000000000000000, 0.0004397900000000 ] - [ -0.0005518200000000, 0.0000000000000000, 0.0000532900000000 ] - [ 0.0029654500000000, 0.0000000000000000, 0.0060860900000000 ] - [ -0.0004727600000000, 0.0000000000000000, -0.0000035400000000 ] - [ -0.0001835800000000, 0.0000000000000000, 0.0007677900000000 ] - [ 0.3621550900000000, 0.0000000000000000, -0.1836670100000000 ] - [ -0.0001581100000000, 0.0000000000000000, -0.0009015500000000 ] - [ 0.0005131700000000, 0.0000000000000000, -0.0043805400000000 ] - [ -0.0000980200000000, 0.0000000000000000, -0.0008734200000000 ] - [ -0.0005979000000000, 0.0000000000000000, 0.0018014000000000 ] - [ 0.0010293900000000, 0.0000000000000000, 0.0010377400000000 ] - [ -0.0007397600000000, 0.0000000000000000, 0.0019147900000000 ] - [ 0.0007757600000000, 0.0000000000000000, 0.0009692000000000 ] - [ 0.0036035800000000, -0.0053449000000000, 0.0019046800000000 ] - [ -0.0006597600000000, -0.0001485200000000, -0.0003345000000000 ] - [ 0.0036035800000000, 0.0053449000000000, 0.0019046800000000 ] - [ -0.0006597600000000, 0.0001485200000000, -0.0003345000000000 ] - [ -0.0011880700000000, -0.0000468900000000, 0.0003306900000000 ] - [ 0.0017384700000000, 0.0001191500000000, 0.0008564400000000 ] - [ -0.0011880700000000, 0.0000468900000000, 0.0003306900000000 ] - [ 0.0017384700000000, -0.0001191500000000, 0.0008564400000000 ] - [ -0.0035706900000000, 0.0071321500000000, 0.0055069500000000 ] - [ 0.0001895500000000, -0.0002084200000000, 0.0002423200000000 ] - [ -0.0035706900000000, -0.0071321500000000, 0.0055069500000000 ] - [ 0.0001895500000000, 0.0002084200000000, 0.0002423200000000 ] - [ -0.0017164500000000, -0.0033520700000000, 0.0028817200000000 ] - [ 0.0005184000000000, -0.0000003100000000, 0.0006078400000000 ] - [ -0.0017164500000000, 0.0033520700000000, 0.0028817200000000 ] - [ 0.0005184000000000, 0.0000003100000000, 0.0006078400000000 ] - [ -0.0002818500000000, -0.0000054600000000, -0.0007910000000000 ] - [ -0.0043293300000000, -0.0051691600000000, -0.0022047800000000 ] - [ -0.0002818500000000, 0.0000054600000000, -0.0007910000000000 ] - [ -0.0043293300000000, 0.0051691600000000, -0.0022047800000000 ] - [ 0.0001887000000000, -0.0001984600000000, 0.0014317300000000 ] - [ -0.0005703700000000, 0.0001865500000000, 0.0024230400000000 ] - [ 0.0001887000000000, 0.0001984600000000, 0.0014317300000000 ] - [ -0.0005703700000000, -0.0001865500000000, 0.0024230400000000 ]- atom: 81 displacement: [ 0.0049679261825285, 0.0000000000000000, -0.0086786928419520 ] forces: - [ 0.0072438200000000, 0.0000000000000000, -0.0165140200000000 ] - [ 0.0006226100000000, 0.0000000000000000, -0.0006926500000000 ] - [ 0.0004028800000000, 0.0000000000000000, -0.0014266000000000 ] - [ 0.0006044000000000, 0.0000000000000000, -0.0007114400000000 ] - [ -0.0042589400000000, 0.0000000000000000, 0.0054202500000000 ] - [ 0.0017401500000000, 0.0000000000000000, 0.0006017900000000 ] - [ -0.0019792200000000, 0.0000000000000000, 0.0040740000000000 ] - [ 0.0019966900000000, 0.0000000000000000, 0.0012280400000000 ] - [ -0.0020753800000000, 0.0000617000000000, -0.0005037600000000 ] - [ 0.0076225600000000, 0.0016347700000000, -0.0093641500000000 ] - [ -0.0020753800000000, -0.0000617000000000, -0.0005037600000000 ] - [ 0.0076225600000000, -0.0016347700000000, -0.0093641500000000 ] - [ 0.0023082900000000, -0.0004297900000000, 0.0024141100000000 ] - [ -0.0031275400000000, -0.0004275700000000, 0.0030526700000000 ] - [ 0.0023082900000000, 0.0004297900000000, 0.0024141100000000 ] - [ -0.0031275400000000, 0.0004275700000000, 0.0030526700000000 ] - [ -0.0000006900000000, 0.0000000000000000, -0.0004424700000000 ] - [ -0.0012026000000000, 0.0000000000000000, -0.0003083300000000 ] - [ 0.0000555900000000, 0.0000000000000000, -0.0003073400000000 ] - [ -0.0001626300000000, 0.0000000000000000, -0.0007608900000000 ] - [ 0.0001968800000000, 0.0000000000000000, 0.0004314900000000 ] - [ 0.0003371300000000, 0.0000000000000000, 0.0005820300000000 ] - [ 0.0004133700000000, 0.0000000000000000, 0.0003934300000000 ] - [ 0.0004054800000000, 0.0000000000000000, 0.0004542700000000 ] - [ 0.0010196300000000, 0.0000000000000000, -0.0002642100000000 ] - [ -0.0000114100000000, 0.0000000000000000, -0.0004245400000000 ] - [ 0.0005801200000000, 0.0000000000000000, -0.0005414400000000 ] - [ -0.0002333000000000, 0.0000000000000000, -0.0001719600000000 ] - [ -0.0002380600000000, 0.0000000000000000, 0.0001117400000000 ] - [ 0.0011447500000000, 0.0000000000000000, -0.0015322900000000 ] - [ -0.0002156100000000, 0.0000000000000000, 0.0000925700000000 ] - [ 0.0001308900000000, 0.0000000000000000, 0.0001615700000000 ] - [ 0.3171397200000000, 0.0000000000000000, -0.1273509800000000 ] - [ -0.0001279700000000, 0.0000000000000000, -0.0002909300000000 ] - [ 0.0000396300000000, 0.0000000000000000, -0.0010631100000000 ] - [ -0.0000576900000000, 0.0000000000000000, -0.0002810500000000 ] - [ -0.0003157700000000, 0.0000000000000000, 0.0004177400000000 ] - [ -0.0000638200000000, 0.0000000000000000, 0.0001670200000000 ] - [ -0.0003216200000000, 0.0000000000000000, 0.0003419000000000 ] - [ -0.0000786800000000, 0.0000000000000000, 0.0000732800000000 ] - [ 0.0006992700000000, -0.0011670700000000, -0.0024342500000000 ] - [ -0.0005237900000000, -0.0000355900000000, -0.0003577000000000 ] - [ 0.0006992700000000, 0.0011670700000000, -0.0024342500000000 ] - [ -0.0005237900000000, 0.0000355900000000, -0.0003577000000000 ] - [ -0.0003081300000000, -0.0000127500000000, 0.0001817800000000 ] - [ -0.0001122400000000, 0.0001324400000000, 0.0001749100000000 ] - [ -0.0003081300000000, 0.0000127500000000, 0.0001817800000000 ] - [ -0.0001122400000000, -0.0001324400000000, 0.0001749100000000 ] - [ -0.0010760700000000, 0.0005335200000000, -0.0002141200000000 ] - [ 0.0000776400000000, -0.0001679400000000, -0.0001905300000000 ] - [ -0.0010760700000000, -0.0005335200000000, -0.0002141200000000 ] - [ 0.0000776400000000, 0.0001679400000000, -0.0001905300000000 ] - [ 0.0000067900000000, -0.0001399100000000, 0.0004947200000000 ] - [ -0.0000754100000000, 0.0000183300000000, 0.0003411100000000 ] - [ 0.0000067900000000, 0.0001399100000000, 0.0004947200000000 ] - [ -0.0000754100000000, -0.0000183300000000, 0.0003411100000000 ] - [ 0.0003361700000000, -0.0000215300000000, -0.0002790600000000 ] - [ 0.0000761000000000, 0.0007955400000000, 0.0001550000000000 ] - [ 0.0003361700000000, 0.0000215300000000, -0.0002790600000000 ] - [ 0.0000761000000000, -0.0007955400000000, 0.0001550000000000 ] - [ -0.0000066100000000, -0.0000306400000000, 0.0004169000000000 ] - [ 0.0001163100000000, 0.0002877200000000, 0.0006400100000000 ] - [ -0.0000066100000000, 0.0000306400000000, 0.0004169000000000 ] - [ 0.0001163100000000, -0.0002877200000000, 0.0006400100000000 ] - [ 0.0019386200000000, 0.0000000000000000, 0.0005500200000000 ] - [ 0.0005962400000000, 0.0000000000000000, 0.0032863300000000 ] - [ 0.0017237900000000, 0.0000000000000000, 0.0007310600000000 ] - [ -0.0031834900000000, 0.0000000000000000, 0.0019226900000000 ] - [ -0.0025934200000000, 0.0000000000000000, -0.0024136600000000 ] - [ 0.0003490700000000, 0.0000000000000000, -0.0005488200000000 ] - [ -0.0008509100000000, 0.0000000000000000, -0.0007606500000000 ] - [ 0.0002599000000000, 0.0000000000000000, -0.0003947200000000 ] - [ -0.0013423300000000, 0.0000000000000000, -0.0001598900000000 ] - [ 0.0034974600000000, 0.0000000000000000, -0.0010437600000000 ] - [ -0.0013852200000000, 0.0000000000000000, -0.0001222700000000 ] - [ 0.0011935400000000, 0.0000000000000000, -0.0012244100000000 ] - [ 0.0004067200000000, 0.0000000000000000, -0.0008297600000000 ] - [ -0.0030317200000000, 0.0000000000000000, -0.0067563900000000 ] - [ 0.0003215300000000, 0.0000000000000000, -0.0007772000000000 ] - [ 0.0000678500000000, 0.0000000000000000, -0.0015797600000000 ] - [ -0.3434897600000000, 0.0000000000000000, 0.1820691100000000 ] - [ 0.0005106900000000, 0.0000000000000000, 0.0004803600000000 ] - [ -0.0001735300000000, 0.0000000000000000, 0.0039872600000000 ] - [ 0.0004421700000000, 0.0000000000000000, 0.0004544300000000 ] - [ 0.0009358300000000, 0.0000000000000000, -0.0022343600000000 ] - [ -0.0006924900000000, 0.0000000000000000, -0.0014690700000000 ] - [ 0.0011008300000000, 0.0000000000000000, -0.0023612000000000 ] - [ -0.0004430000000000, 0.0000000000000000, -0.0013992600000000 ] - [ -0.0035826100000000, 0.0053748600000000, -0.0023450100000000 ] - [ 0.0007382700000000, 0.0001487300000000, -0.0001299700000000 ] - [ -0.0035826100000000, -0.0053748600000000, -0.0023450100000000 ] - [ 0.0007382700000000, -0.0001487300000000, -0.0001299700000000 ] - [ 0.0012635500000000, 0.0000482000000000, -0.0008131300000000 ] - [ -0.0016871200000000, -0.0001123600000000, -0.0013455200000000 ] - [ 0.0012635500000000, -0.0000482000000000, -0.0008131300000000 ] - [ -0.0016871200000000, 0.0001123600000000, -0.0013455200000000 ] - [ 0.0036906700000000, -0.0070749900000000, -0.0047397800000000 ] - [ -0.0000502600000000, 0.0002074800000000, 0.0005290100000000 ] - [ 0.0036906700000000, 0.0070749900000000, -0.0047397800000000 ] - [ -0.0000502600000000, -0.0002074800000000, 0.0005290100000000 ] - [ 0.0018824900000000, 0.0034069500000000, -0.0021322700000000 ] - [ -0.0003698400000000, 0.0000006800000000, 0.0001679200000000 ] - [ 0.0018824900000000, -0.0034069500000000, -0.0021322700000000 ] - [ -0.0003698400000000, -0.0000006800000000, 0.0001679200000000 ] - [ -0.0000462200000000, 0.0000071100000000, 0.0012174500000000 ] - [ 0.0040489000000000, 0.0052703700000000, 0.0026577100000000 ] - [ -0.0000462200000000, -0.0000071100000000, 0.0012174500000000 ] - [ 0.0040489000000000, -0.0052703700000000, 0.0026577100000000 ] - [ -0.0005361900000000, 0.0002003100000000, -0.0010160800000000 ] - [ 0.0002283400000000, -0.0001835800000000, -0.0020144600000000 ] - [ -0.0005361900000000, -0.0002003100000000, -0.0010160800000000 ] - [ 0.0002283400000000, 0.0001835800000000, -0.0020144600000000 ]