# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74718e00-c805-4cbc-b662-c8260f724bd4/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 Rb4P21I / Cmcm (63) / materials id 31279](https://mdr.nims.go.jp/datasets/17012480-57ea-4eb2-9a5f-75e6a236876c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.956598805000000, -6.690191305000000, 0.000000000000000 ] # a - [ 10.956598805000000, 6.690191305000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.781743660000000 ] # c points: - symbol: P # 1 coordinates: [ 0.046846600000000, 0.953153400000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.953153400000000, 0.046846600000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.335631390000000, 0.204586390000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.664368610000000, 0.795413610000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.795413610000000, 0.664368610000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.204586390000000, 0.335631390000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.686042040000000, 0.013170700000000, 0.924721730000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.313957960000000, 0.986829300000000, 0.424721730000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.986829300000000, 0.313957960000000, 0.575278270000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.013170700000000, 0.686042040000000, 0.075278270000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.938821600000000, 0.503502860000000, 0.916769570000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.061178400000000, 0.496497140000000, 0.416769570000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.496497140000000, 0.061178400000000, 0.583230430000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.503502860000000, 0.938821600000000, 0.083230430000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.061178400000000, 0.496497140000000, 0.083230430000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.938821600000000, 0.503502860000000, 0.583230430000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.503502860000000, 0.938821600000000, 0.416769570000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.496497140000000, 0.061178400000000, 0.916769570000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.847857090000000, 0.152142910000000, 0.914401430000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.152142910000000, 0.847857090000000, 0.414401430000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.847857090000000, 0.152142910000000, 0.585598570000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.152142910000000, 0.847857090000000, 0.085598570000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.054609770000000, 0.505602790000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.945390230000000, 0.494397210000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 25 coordinates: [ 0.494397210000000, 0.945390230000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.505602790000000, 0.054609770000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.111353280000000, 0.233626720000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.888646720000000, 0.766373280000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 29 coordinates: [ 0.766373280000000, 0.888646720000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 30 coordinates: [ 0.233626720000000, 0.111353280000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 31 coordinates: [ 0.814208500000000, 0.334060120000000, 0.865416460000000 ] mass: 30.973762 - symbol: P # 32 coordinates: [ 0.185791500000000, 0.665939880000000, 0.365416460000000 ] mass: 30.973762 - symbol: P # 33 coordinates: [ 0.665939880000000, 0.185791500000000, 0.634583540000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.334060120000000, 0.814208500000000, 0.134583540000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.185791500000000, 0.665939880000000, 0.134583540000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.814208500000000, 0.334060120000000, 0.634583540000000 ] mass: 30.973762 - symbol: P # 37 coordinates: [ 0.334060120000000, 0.814208500000000, 0.365416460000000 ] mass: 30.973762 - symbol: P # 38 coordinates: [ 0.665939880000000, 0.185791500000000, 0.865416460000000 ] mass: 30.973762 - symbol: P # 39 coordinates: [ 0.986829300000000, 0.313957960000000, 0.924721730000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.013170700000000, 0.686042040000000, 0.424721730000000 ] mass: 30.973762 - symbol: P # 41 coordinates: [ 0.686042040000000, 0.013170700000000, 0.575278270000000 ] mass: 30.973762 - symbol: P # 42 coordinates: [ 0.313957960000000, 0.986829300000000, 0.075278270000000 ] mass: 30.973762 - symbol: Rb # 43 coordinates: [ 0.756118560000000, 0.071795240000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 44 coordinates: [ 0.243881440000000, 0.928204760000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 45 coordinates: [ 0.928204760000000, 0.243881440000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 46 coordinates: [ 0.071795240000000, 0.756118560000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 47 coordinates: [ 0.619919300000000, 0.619919300000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 48 coordinates: [ 0.380080700000000, 0.380080700000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 49 coordinates: [ 0.380080700000000, 0.380080700000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 50 coordinates: [ 0.619919300000000, 0.619919300000000, 0.000000000000000 ] mass: 85.467800 - symbol: I # 51 coordinates: [ 0.600741960000000, 0.399258040000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.399258040000000, 0.600741960000000, 0.750000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.045634599650744, -0.074736278411997, 0.000000000000000 ] # a* - [ 0.045634599650744, 0.074736278411997, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.102231262110175 ] # c*unit_cell: lattice: - [ 21.913197610000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.380382610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.781743660000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.953153400000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.000000000000000, 0.046846600000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.770108890000000, 0.434477500000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.229891110000000, 0.565522500000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.229891110000000, 0.434477500000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.770108890000000, 0.565522500000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.849606370000000, 0.163564330000000, 0.924721730000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.150393630000000, 0.836435670000000, 0.424721730000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.150393630000000, 0.163564330000000, 0.575278270000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.849606370000000, 0.836435670000000, 0.075278270000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.221162230000000, 0.282340630000000, 0.916769570000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.778837770000000, 0.717659370000000, 0.416769570000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.778837770000000, 0.282340630000000, 0.583230430000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.221162230000000, 0.717659370000000, 0.083230430000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.778837770000000, 0.717659370000000, 0.083230430000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.221162230000000, 0.282340630000000, 0.583230430000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.221162230000000, 0.717659370000000, 0.416769570000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.778837770000000, 0.282340630000000, 0.916769570000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.000000000000000, 0.152142910000000, 0.914401430000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.847857090000000, 0.414401430000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.000000000000000, 0.152142910000000, 0.585598570000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.000000000000000, 0.847857090000000, 0.085598570000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.780106280000000, 0.725496510000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.219893720000000, 0.274503490000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.219893720000000, 0.725496510000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.780106280000000, 0.274503490000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.672490000000000, 0.561136720000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.327510000000000, 0.438863280000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.327510000000000, 0.561136720000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.672490000000000, 0.438863280000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.074134310000000, 0.259925810000000, 0.865416460000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.925865690000000, 0.740074190000000, 0.365416460000000 ] mass: 30.973762 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.925865690000000, 0.259925810000000, 0.634583540000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.074134310000000, 0.740074190000000, 0.134583540000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.925865690000000, 0.740074190000000, 0.134583540000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.074134310000000, 0.259925810000000, 0.634583540000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.074134310000000, 0.740074190000000, 0.365416460000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.925865690000000, 0.259925810000000, 0.865416460000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.150393630000000, 0.163564330000000, 0.924721730000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.849606370000000, 0.836435670000000, 0.424721730000000 ] mass: 30.973762 reduced_to: 40 - symbol: P # 41 coordinates: [ 0.849606370000000, 0.163564330000000, 0.575278270000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.150393630000000, 0.836435670000000, 0.075278270000000 ] mass: 30.973762 reduced_to: 42 - symbol: P # 43 coordinates: [ 0.500000000000000, 0.453153400000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 44 coordinates: [ 0.500000000000000, 0.546846600000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 45 coordinates: [ 0.270108890000000, 0.934477500000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 46 coordinates: [ 0.729891110000000, 0.065522500000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 47 coordinates: [ 0.729891110000000, 0.934477500000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 48 coordinates: [ 0.270108890000000, 0.065522500000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 49 coordinates: [ 0.349606370000000, 0.663564330000000, 0.924721730000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 50 coordinates: [ 0.650393630000000, 0.336435670000000, 0.424721730000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 51 coordinates: [ 0.650393630000000, 0.663564330000000, 0.575278270000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 52 coordinates: [ 0.349606370000000, 0.336435670000000, 0.075278270000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 53 coordinates: [ 0.721162230000000, 0.782340630000000, 0.916769570000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 54 coordinates: [ 0.278837770000000, 0.217659370000000, 0.416769570000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 55 coordinates: [ 0.278837770000000, 0.782340630000000, 0.583230430000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 56 coordinates: [ 0.721162230000000, 0.217659370000000, 0.083230430000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 57 coordinates: [ 0.278837770000000, 0.217659370000000, 0.083230430000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 58 coordinates: [ 0.721162230000000, 0.782340630000000, 0.583230430000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 59 coordinates: [ 0.721162230000000, 0.217659370000000, 0.416769570000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 60 coordinates: [ 0.278837770000000, 0.782340630000000, 0.916769570000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 61 coordinates: [ 0.500000000000000, 0.652142910000000, 0.914401430000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 62 coordinates: [ 0.500000000000000, 0.347857090000000, 0.414401430000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 63 coordinates: [ 0.500000000000000, 0.652142910000000, 0.585598570000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 64 coordinates: [ 0.500000000000000, 0.347857090000000, 0.085598570000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 65 coordinates: [ 0.280106280000000, 0.225496510000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 66 coordinates: [ 0.719893720000000, 0.774503490000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 67 coordinates: [ 0.719893720000000, 0.225496510000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 68 coordinates: [ 0.280106280000000, 0.774503490000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 69 coordinates: [ 0.172490000000000, 0.061136720000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 70 coordinates: [ 0.827510000000000, 0.938863280000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 71 coordinates: [ 0.827510000000000, 0.061136720000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 72 coordinates: [ 0.172490000000000, 0.938863280000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 73 coordinates: [ 0.574134310000000, 0.759925810000000, 0.865416460000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 74 coordinates: [ 0.425865690000000, 0.240074190000000, 0.365416460000000 ] mass: 30.973762 reduced_to: 32 - symbol: P # 75 coordinates: [ 0.425865690000000, 0.759925810000000, 0.634583540000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 76 coordinates: [ 0.574134310000000, 0.240074190000000, 0.134583540000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 77 coordinates: [ 0.425865690000000, 0.240074190000000, 0.134583540000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 78 coordinates: [ 0.574134310000000, 0.759925810000000, 0.634583540000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 79 coordinates: [ 0.574134310000000, 0.240074190000000, 0.365416460000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 80 coordinates: [ 0.425865690000000, 0.759925810000000, 0.865416460000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 81 coordinates: [ 0.650393630000000, 0.663564330000000, 0.924721730000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 82 coordinates: [ 0.349606370000000, 0.336435670000000, 0.424721730000000 ] mass: 30.973762 reduced_to: 40 - symbol: P # 83 coordinates: [ 0.349606370000000, 0.663564330000000, 0.575278270000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 84 coordinates: [ 0.650393630000000, 0.336435670000000, 0.075278270000000 ] mass: 30.973762 reduced_to: 42 - symbol: Rb # 85 coordinates: [ 0.913956900000000, 0.157838340000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.086043100000000, 0.842161660000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 86 - symbol: Rb # 87 coordinates: [ 0.086043100000000, 0.157838340000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 87 - symbol: Rb # 88 coordinates: [ 0.913956900000000, 0.842161660000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 88 - symbol: Rb # 89 coordinates: [ 0.119919300000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 90 coordinates: [ 0.880080700000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 90 - symbol: Rb # 91 coordinates: [ 0.880080700000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 92 coordinates: [ 0.119919300000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 92 - symbol: Rb # 93 coordinates: [ 0.413956900000000, 0.657838340000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 94 coordinates: [ 0.586043100000000, 0.342161660000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 86 - symbol: Rb # 95 coordinates: [ 0.586043100000000, 0.657838340000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 87 - symbol: Rb # 96 coordinates: [ 0.413956900000000, 0.342161660000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 88 - symbol: Rb # 97 coordinates: [ 0.619919300000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 98 coordinates: [ 0.380080700000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 90 - symbol: Rb # 99 coordinates: [ 0.380080700000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 100 coordinates: [ 0.619919300000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 92 - symbol: I # 101 coordinates: [ 0.000000000000000, 0.399258040000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 102 coordinates: [ 0.000000000000000, 0.600741960000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 102 - symbol: I # 103 coordinates: [ 0.500000000000000, 0.899258040000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 104 coordinates: [ 0.500000000000000, 0.100741960000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 102supercell: lattice: - [ 21.913197610000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.380382610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.781743660000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.953153400000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.000000000000000, 0.046846600000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.770108890000000, 0.434477500000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.229891110000000, 0.565522500000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.229891110000000, 0.434477500000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.770108890000000, 0.565522500000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.849606370000000, 0.163564330000000, 0.924721730000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.150393630000000, 0.836435670000000, 0.424721730000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.150393630000000, 0.163564330000000, 0.575278270000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.849606370000000, 0.836435670000000, 0.075278270000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.221162230000000, 0.282340630000000, 0.916769570000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.778837770000000, 0.717659370000000, 0.416769570000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.778837770000000, 0.282340630000000, 0.583230430000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.221162230000000, 0.717659370000000, 0.083230430000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.778837770000000, 0.717659370000000, 0.083230430000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.221162230000000, 0.282340630000000, 0.583230430000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.221162230000000, 0.717659370000000, 0.416769570000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.778837770000000, 0.282340630000000, 0.916769570000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.000000000000000, 0.152142910000000, 0.914401430000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.847857090000000, 0.414401430000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.000000000000000, 0.152142910000000, 0.585598570000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.000000000000000, 0.847857090000000, 0.085598570000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.780106280000000, 0.725496510000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.219893720000000, 0.274503490000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.219893720000000, 0.725496510000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.780106280000000, 0.274503490000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.672490000000000, 0.561136720000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.327510000000000, 0.438863280000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.327510000000000, 0.561136720000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.672490000000000, 0.438863280000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.074134310000000, 0.259925810000000, 0.865416460000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.925865690000000, 0.740074190000000, 0.365416460000000 ] mass: 30.973762 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.925865690000000, 0.259925810000000, 0.634583540000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.074134310000000, 0.740074190000000, 0.134583540000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.925865690000000, 0.740074190000000, 0.134583540000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.074134310000000, 0.259925810000000, 0.634583540000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.074134310000000, 0.740074190000000, 0.365416460000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.925865690000000, 0.259925810000000, 0.865416460000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.150393630000000, 0.163564330000000, 0.924721730000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.849606370000000, 0.836435670000000, 0.424721730000000 ] mass: 30.973762 reduced_to: 40 - symbol: P # 41 coordinates: [ 0.849606370000000, 0.163564330000000, 0.575278270000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.150393630000000, 0.836435670000000, 0.075278270000000 ] mass: 30.973762 reduced_to: 42 - symbol: P # 43 coordinates: [ 0.500000000000000, 0.453153400000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 44 coordinates: [ 0.500000000000000, 0.546846600000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 45 coordinates: [ 0.270108890000000, 0.934477500000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 46 coordinates: [ 0.729891110000000, 0.065522500000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 47 coordinates: [ 0.729891110000000, 0.934477500000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 48 coordinates: [ 0.270108890000000, 0.065522500000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 49 coordinates: [ 0.349606370000000, 0.663564330000000, 0.924721730000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 50 coordinates: [ 0.650393630000000, 0.336435670000000, 0.424721730000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 51 coordinates: [ 0.650393630000000, 0.663564330000000, 0.575278270000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 52 coordinates: [ 0.349606370000000, 0.336435670000000, 0.075278270000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 53 coordinates: [ 0.721162230000000, 0.782340630000000, 0.916769570000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 54 coordinates: [ 0.278837770000000, 0.217659370000000, 0.416769570000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 55 coordinates: [ 0.278837770000000, 0.782340630000000, 0.583230430000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 56 coordinates: [ 0.721162230000000, 0.217659370000000, 0.083230430000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 57 coordinates: [ 0.278837770000000, 0.217659370000000, 0.083230430000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 58 coordinates: [ 0.721162230000000, 0.782340630000000, 0.583230430000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 59 coordinates: [ 0.721162230000000, 0.217659370000000, 0.416769570000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 60 coordinates: [ 0.278837770000000, 0.782340630000000, 0.916769570000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 61 coordinates: [ 0.500000000000000, 0.652142910000000, 0.914401430000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 62 coordinates: [ 0.500000000000000, 0.347857090000000, 0.414401430000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 63 coordinates: [ 0.500000000000000, 0.652142910000000, 0.585598570000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 64 coordinates: [ 0.500000000000000, 0.347857090000000, 0.085598570000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 65 coordinates: [ 0.280106280000000, 0.225496510000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 66 coordinates: [ 0.719893720000000, 0.774503490000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 67 coordinates: [ 0.719893720000000, 0.225496510000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 68 coordinates: [ 0.280106280000000, 0.774503490000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 69 coordinates: [ 0.172490000000000, 0.061136720000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 70 coordinates: [ 0.827510000000000, 0.938863280000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 71 coordinates: [ 0.827510000000000, 0.061136720000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 72 coordinates: [ 0.172490000000000, 0.938863280000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 73 coordinates: [ 0.574134310000000, 0.759925810000000, 0.865416460000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 74 coordinates: [ 0.425865690000000, 0.240074190000000, 0.365416460000000 ] mass: 30.973762 reduced_to: 32 - symbol: P # 75 coordinates: [ 0.425865690000000, 0.759925810000000, 0.634583540000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 76 coordinates: [ 0.574134310000000, 0.240074190000000, 0.134583540000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 77 coordinates: [ 0.425865690000000, 0.240074190000000, 0.134583540000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 78 coordinates: [ 0.574134310000000, 0.759925810000000, 0.634583540000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 79 coordinates: [ 0.574134310000000, 0.240074190000000, 0.365416460000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 80 coordinates: [ 0.425865690000000, 0.759925810000000, 0.865416460000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 81 coordinates: [ 0.650393630000000, 0.663564330000000, 0.924721730000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 82 coordinates: [ 0.349606370000000, 0.336435670000000, 0.424721730000000 ] mass: 30.973762 reduced_to: 40 - symbol: P # 83 coordinates: [ 0.349606370000000, 0.663564330000000, 0.575278270000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 84 coordinates: [ 0.650393630000000, 0.336435670000000, 0.075278270000000 ] mass: 30.973762 reduced_to: 42 - symbol: Rb # 85 coordinates: [ 0.913956900000000, 0.157838340000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.086043100000000, 0.842161660000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 86 - symbol: Rb # 87 coordinates: [ 0.086043100000000, 0.157838340000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 87 - symbol: Rb # 88 coordinates: [ 0.913956900000000, 0.842161660000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 88 - symbol: Rb # 89 coordinates: [ 0.119919300000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 90 coordinates: [ 0.880080700000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 90 - symbol: Rb # 91 coordinates: [ 0.880080700000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 92 coordinates: [ 0.119919300000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 92 - symbol: Rb # 93 coordinates: [ 0.413956900000000, 0.657838340000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 94 coordinates: [ 0.586043100000000, 0.342161660000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 86 - symbol: Rb # 95 coordinates: [ 0.586043100000000, 0.657838340000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 87 - symbol: Rb # 96 coordinates: [ 0.413956900000000, 0.342161660000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 88 - symbol: Rb # 97 coordinates: [ 0.619919300000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 98 coordinates: [ 0.380080700000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 90 - symbol: Rb # 99 coordinates: [ 0.380080700000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 100 coordinates: [ 0.619919300000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 92 - symbol: I # 101 coordinates: [ 0.000000000000000, 0.399258040000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 102 coordinates: [ 0.000000000000000, 0.600741960000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 102 - symbol: I # 103 coordinates: [ 0.500000000000000, 0.899258040000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 104 coordinates: [ 0.500000000000000, 0.100741960000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 102displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0339287100000000, 0.0003754400000000, 0.0000000000000000 ] - [ -0.0002050400000000, -0.0007071300000000, 0.0000000000000000 ] - [ 0.0003834000000000, 0.0006798600000000, 0.0000000000000000 ] - [ -0.0000004600000000, -0.0008284400000000, 0.0000000000000000 ] - [ -0.0001058900000000, 0.0007078100000000, 0.0000000000000000 ] - [ 0.0004897600000000, -0.0005591700000000, 0.0000000000000000 ] - [ -0.0003777800000000, -0.0001849400000000, 0.0003339100000000 ] - [ -0.0010485100000000, 0.0004592100000000, 0.0003817800000000 ] - [ 0.0003697700000000, -0.0002083800000000, -0.0004698900000000 ] - [ -0.0017980100000000, -0.0000729500000000, -0.0004232700000000 ] - [ 0.0002555800000000, 0.0001834500000000, -0.0002613500000000 ] - [ -0.0005649800000000, -0.0001073400000000, -0.0000832300000000 ] - [ -0.0002483600000000, -0.0000822200000000, 0.0003260200000000 ] - [ -0.0000723600000000, 0.0000059800000000, 0.0005018200000000 ] - [ -0.0005649800000000, -0.0001073400000000, 0.0000832300000000 ] - [ 0.0002555800000000, 0.0001834500000000, 0.0002613500000000 ] - [ -0.0000723600000000, 0.0000059800000000, -0.0005018200000000 ] - [ -0.0002483600000000, -0.0000822200000000, -0.0003260200000000 ] - [ 0.0003883400000000, -0.0001718600000000, 0.0004512800000000 ] - [ 0.0113385400000000, 0.0003107700000000, 0.0003198600000000 ] - [ 0.0003883400000000, -0.0001718600000000, -0.0004512800000000 ] - [ 0.0113385400000000, 0.0003107700000000, -0.0003198600000000 ] - [ 0.0004964000000000, 0.0001430300000000, 0.0000000000000000 ] - [ -0.0002354600000000, -0.0002404400000000, 0.0000000000000000 ] - [ -0.0000878200000000, 0.0004153400000000, 0.0000000000000000 ] - [ 0.0003480300000000, -0.0003175200000000, 0.0000000000000000 ] - [ -0.0000472800000000, -0.0003864800000000, 0.0000000000000000 ] - [ -0.0001028800000000, 0.0005741600000000, 0.0000000000000000 ] - [ -0.0001032400000000, -0.0005436800000000, 0.0000000000000000 ] - [ -0.0000484400000000, 0.0003563300000000, 0.0000000000000000 ] - [ 0.0004801500000000, -0.0001209700000000, 0.0003662100000000 ] - [ 0.0013285100000000, 0.0085297900000000, -0.0010929700000000 ] - [ -0.0004889700000000, -0.0001086700000000, -0.0003304100000000 ] - [ 0.0022801400000000, -0.0083104300000000, -0.0018275900000000 ] - [ 0.0013285100000000, 0.0085297900000000, 0.0010929700000000 ] - [ 0.0004801500000000, -0.0001209700000000, -0.0003662100000000 ] - [ 0.0022801400000000, -0.0083104300000000, 0.0018275900000000 ] - [ -0.0004889700000000, -0.0001086700000000, 0.0003304100000000 ] - [ 0.0003697700000000, -0.0002083800000000, 0.0004698900000000 ] - [ -0.0017980100000000, -0.0000729500000000, 0.0004232700000000 ] - [ -0.0003777800000000, -0.0001849400000000, -0.0003339100000000 ] - [ -0.0010485100000000, 0.0004592100000000, -0.0003817800000000 ] - [ 0.0002440500000000, 0.0007076100000000, 0.0000000000000000 ] - [ 0.0003555500000000, -0.0007073200000000, 0.0000000000000000 ] - [ 0.0010304600000000, -0.0003063600000000, 0.0000000000000000 ] - [ -0.0003153600000000, -0.0006993300000000, 0.0000000000000000 ] - [ 0.0005231500000000, 0.0016835000000000, 0.0000000000000000 ] - [ 0.0001763800000000, -0.0006897300000000, 0.0000000000000000 ] - [ -0.0004236100000000, -0.0002142400000000, 0.0005026500000000 ] - [ 0.0003101000000000, 0.0002003300000000, 0.0003883800000000 ] - [ 0.0003254100000000, -0.0001778100000000, -0.0003012800000000 ] - [ -0.0004384300000000, 0.0001910100000000, -0.0004141100000000 ] - [ 0.0001497500000000, -0.0001402500000000, -0.0003428000000000 ] - [ -0.0002029400000000, -0.0002124100000000, -0.0002427000000000 ] - [ -0.0003551700000000, 0.0002426600000000, 0.0002455900000000 ] - [ 0.0003013400000000, 0.0001111900000000, 0.0003456300000000 ] - [ -0.0002029400000000, -0.0002124100000000, 0.0002427000000000 ] - [ 0.0001497500000000, -0.0001402500000000, 0.0003428000000000 ] - [ 0.0003013400000000, 0.0001111900000000, -0.0003456300000000 ] - [ -0.0003551700000000, 0.0002426600000000, -0.0002455900000000 ] - [ -0.0001477500000000, -0.0001753300000000, 0.0004482800000000 ] - [ -0.0000964300000000, 0.0001747000000000, 0.0004480900000000 ] - [ -0.0001477500000000, -0.0001753300000000, -0.0004482800000000 ] - [ -0.0000964300000000, 0.0001747000000000, -0.0004480900000000 ] - [ 0.0002026000000000, 0.0002270200000000, 0.0000000000000000 ] - [ 0.0012620100000000, -0.0002645200000000, 0.0000000000000000 ] - [ -0.0003816200000000, 0.0003318800000000, 0.0000000000000000 ] - [ 0.0018620200000000, -0.0002907500000000, 0.0000000000000000 ] - [ 0.0000366400000000, -0.0005742000000000, 0.0000000000000000 ] - [ 0.0005466700000000, -0.0012807600000000, 0.0000000000000000 ] - [ -0.0000184100000000, -0.0003545700000000, 0.0000000000000000 ] - [ 0.0006246000000000, 0.0022306800000000, 0.0000000000000000 ] - [ 0.0004586000000000, -0.0000969200000000, 0.0002938700000000 ] - [ -0.0004840400000000, 0.0001004400000000, 0.0003644300000000 ] - [ -0.0005146500000000, -0.0001322600000000, -0.0004023200000000 ] - [ 0.0004890000000000, 0.0001301100000000, -0.0003317900000000 ] - [ -0.0004840400000000, 0.0001004400000000, -0.0003644300000000 ] - [ 0.0004586000000000, -0.0000969200000000, -0.0002938700000000 ] - [ 0.0004890000000000, 0.0001301100000000, 0.0003317900000000 ] - [ -0.0005146500000000, -0.0001322600000000, 0.0004023200000000 ] - [ 0.0003254100000000, -0.0001778100000000, 0.0003012800000000 ] - [ -0.0004384300000000, 0.0001910100000000, 0.0004141100000000 ] - [ -0.0004236100000000, -0.0002142400000000, -0.0005026500000000 ] - [ 0.0003101000000000, 0.0002003300000000, -0.0003883800000000 ] - [ 0.0030809400000000, -0.0043850000000000, 0.0000000000000000 ] - [ 0.0003020000000000, -0.0003586200000000, 0.0000000000000000 ] - [ 0.0030987000000000, 0.0047912000000000, 0.0000000000000000 ] - [ 0.0002934000000000, 0.0000285100000000, 0.0000000000000000 ] - [ 0.0000496400000000, 0.0004869900000000, -0.0002892600000000 ] - [ 0.0001394000000000, -0.0004892500000000, -0.0002901300000000 ] - [ 0.0001394000000000, -0.0004892500000000, 0.0002901300000000 ] - [ 0.0000496400000000, 0.0004869900000000, 0.0002892600000000 ] - [ -0.0003270100000000, 0.0002656000000000, 0.0000000000000000 ] - [ -0.0001321600000000, -0.0001966300000000, 0.0000000000000000 ] - [ -0.0003149600000000, 0.0000624700000000, 0.0000000000000000 ] - [ -0.0001444100000000, -0.0001320200000000, 0.0000000000000000 ] - [ -0.0003161800000000, 0.0001092800000000, 0.0001104200000000 ] - [ -0.0002273300000000, -0.0001088200000000, 0.0001109600000000 ] - [ -0.0002273300000000, -0.0001088200000000, -0.0001109600000000 ] - [ -0.0003161800000000, 0.0001092800000000, -0.0001104200000000 ] - [ -0.0005831000000000, 0.0006076200000000, 0.0000000000000000 ] - [ -0.0005981900000000, -0.0006069500000000, 0.0000000000000000 ] - [ 0.0003874100000000, 0.0006064500000000, 0.0000000000000000 ] - [ 0.0002187000000000, -0.0006066800000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1589421600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008648200000000, 0.0000000000000000 ] - [ 0.0002175400000000, 0.0006514000000000, 0.0000000000000000 ] - [ -0.0002338800000000, -0.0006408000000000, 0.0000000000000000 ] - [ -0.0002175400000000, 0.0006514000000000, 0.0000000000000000 ] - [ 0.0002338800000000, -0.0006408000000000, 0.0000000000000000 ] - [ -0.0003772900000000, -0.0002557600000000, 0.0004294500000000 ] - [ 0.0007438300000000, 0.0002839800000000, 0.0005153100000000 ] - [ 0.0003772900000000, -0.0002557600000000, -0.0004294500000000 ] - [ -0.0007438300000000, 0.0002839800000000, -0.0005153100000000 ] - [ 0.0002488400000000, -0.0000053200000000, -0.0003502600000000 ] - [ -0.0002334400000000, -0.0000170000000000, -0.0003920100000000 ] - [ -0.0002488400000000, -0.0000053200000000, 0.0003502600000000 ] - [ 0.0002334400000000, -0.0000170000000000, 0.0003920100000000 ] - [ -0.0002334400000000, -0.0000170000000000, 0.0003920100000000 ] - [ 0.0002488400000000, -0.0000053200000000, 0.0003502600000000 ] - [ 0.0002334400000000, -0.0000170000000000, -0.0003920100000000 ] - [ -0.0002488400000000, -0.0000053200000000, -0.0003502600000000 ] - [ 0.0000000000000000, -0.0005120000000000, 0.0003854100000000 ] - [ 0.0000000000000000, 0.0502898000000000, -0.0403136200000000 ] - [ 0.0000000000000000, -0.0005120000000000, -0.0003854100000000 ] - [ 0.0000000000000000, 0.0502898000000000, 0.0403136200000000 ] - [ 0.0003755900000000, 0.0002736100000000, 0.0000000000000000 ] - [ -0.0002794700000000, -0.0004255900000000, 0.0000000000000000 ] - [ -0.0003755900000000, 0.0002736100000000, 0.0000000000000000 ] - [ 0.0002794700000000, -0.0004255900000000, 0.0000000000000000 ] - [ -0.0000105900000000, -0.0004895000000000, 0.0000000000000000 ] - [ 0.0000522200000000, 0.0005147100000000, 0.0000000000000000 ] - [ 0.0000105900000000, -0.0004895000000000, 0.0000000000000000 ] - [ -0.0000522200000000, 0.0005147100000000, 0.0000000000000000 ] - [ 0.0006061800000000, 0.0000240800000000, 0.0003714900000000 ] - [ 0.0061802600000000, 0.0119501300000000, 0.0025202600000000 ] - [ -0.0006061800000000, 0.0000240800000000, -0.0003714900000000 ] - [ -0.0061802600000000, 0.0119501300000000, -0.0025202600000000 ] - [ 0.0061802600000000, 0.0119501300000000, -0.0025202600000000 ] - [ 0.0006061800000000, 0.0000240800000000, -0.0003714900000000 ] - [ -0.0061802600000000, 0.0119501300000000, 0.0025202600000000 ] - [ -0.0006061800000000, 0.0000240800000000, 0.0003714900000000 ] - [ 0.0003772900000000, -0.0002557600000000, 0.0004294500000000 ] - [ -0.0007438300000000, 0.0002839800000000, 0.0005153100000000 ] - [ -0.0003772900000000, -0.0002557600000000, -0.0004294500000000 ] - [ 0.0007438300000000, 0.0002839800000000, -0.0005153100000000 ] - [ 0.0000000000000000, 0.0007206000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006518900000000, 0.0000000000000000 ] - [ 0.0001274900000000, 0.0000803000000000, 0.0000000000000000 ] - [ -0.0002686300000000, -0.0006682400000000, 0.0000000000000000 ] - [ -0.0001274900000000, 0.0000803000000000, 0.0000000000000000 ] - [ 0.0002686300000000, -0.0006682400000000, 0.0000000000000000 ] - [ -0.0003094100000000, -0.0002332600000000, 0.0003699100000000 ] - [ 0.0003437900000000, 0.0002054500000000, 0.0004255500000000 ] - [ 0.0003094100000000, -0.0002332600000000, -0.0003699100000000 ] - [ -0.0003437900000000, 0.0002054500000000, -0.0004255500000000 ] - [ 0.0004159700000000, -0.0001689800000000, -0.0001861000000000 ] - [ -0.0002988800000000, 0.0000381000000000, -0.0003537000000000 ] - [ -0.0004159700000000, -0.0001689800000000, 0.0001861000000000 ] - [ 0.0002988800000000, 0.0000381000000000, 0.0003537000000000 ] - [ -0.0002988800000000, 0.0000381000000000, 0.0003537000000000 ] - [ 0.0004159700000000, -0.0001689800000000, 0.0001861000000000 ] - [ 0.0002988800000000, 0.0000381000000000, -0.0003537000000000 ] - [ -0.0004159700000000, -0.0001689800000000, -0.0001861000000000 ] - [ 0.0000000000000000, -0.0002061000000000, 0.0004601700000000 ] - [ 0.0000000000000000, 0.0001548200000000, 0.0004427100000000 ] - [ 0.0000000000000000, -0.0002061000000000, -0.0004601700000000 ] - [ 0.0000000000000000, 0.0001548200000000, -0.0004427100000000 ] - [ 0.0003803400000000, 0.0003562900000000, 0.0000000000000000 ] - [ -0.0005647300000000, -0.0004214200000000, 0.0000000000000000 ] - [ -0.0003803400000000, 0.0003562900000000, 0.0000000000000000 ] - [ 0.0005647300000000, -0.0004214200000000, 0.0000000000000000 ] - [ -0.0000535900000000, -0.0003041100000000, 0.0000000000000000 ] - [ 0.0002977400000000, 0.0007669900000000, 0.0000000000000000 ] - [ 0.0000535900000000, -0.0003041100000000, 0.0000000000000000 ] - [ -0.0002977400000000, 0.0007669900000000, 0.0000000000000000 ] - [ 0.0005041000000000, -0.0001035000000000, 0.0003211700000000 ] - [ -0.0005005200000000, 0.0001535900000000, 0.0003549300000000 ] - [ -0.0005041000000000, -0.0001035000000000, -0.0003211700000000 ] - [ 0.0005005200000000, 0.0001535900000000, -0.0003549300000000 ] - [ -0.0005005200000000, 0.0001535900000000, -0.0003549300000000 ] - [ 0.0005041000000000, -0.0001035000000000, -0.0003211700000000 ] - [ 0.0005005200000000, 0.0001535900000000, 0.0003549300000000 ] - [ -0.0005041000000000, -0.0001035000000000, 0.0003211700000000 ] - [ 0.0003094100000000, -0.0002332600000000, 0.0003699100000000 ] - [ -0.0003437900000000, 0.0002054500000000, 0.0004255500000000 ] - [ -0.0003094100000000, -0.0002332600000000, -0.0003699100000000 ] - [ 0.0003437900000000, 0.0002054500000000, -0.0004255500000000 ] - [ -0.0057523800000000, 0.0076940800000000, 0.0000000000000000 ] - [ -0.0008400000000000, -0.0002494800000000, 0.0000000000000000 ] - [ 0.0057523800000000, 0.0076940800000000, 0.0000000000000000 ] - [ 0.0008400000000000, -0.0002494800000000, 0.0000000000000000 ] - [ -0.0000862600000000, -0.0003279600000000, 0.0003264500000000 ] - [ 0.0000862600000000, -0.0003279600000000, -0.0003264500000000 ] - [ 0.0000862600000000, -0.0003279600000000, 0.0003264500000000 ] - [ -0.0000862600000000, -0.0003279600000000, -0.0003264500000000 ] - [ -0.0000140800000000, 0.0001323700000000, 0.0000000000000000 ] - [ 0.0000245800000000, -0.0001978500000000, 0.0000000000000000 ] - [ 0.0000140800000000, 0.0001323700000000, 0.0000000000000000 ] - [ -0.0000245800000000, -0.0001978500000000, 0.0000000000000000 ] - [ -0.0000442200000000, 0.0000554000000000, 0.0000069400000000 ] - [ 0.0000442200000000, 0.0000554000000000, -0.0000069400000000 ] - [ 0.0000442200000000, 0.0000554000000000, 0.0000069400000000 ] - [ -0.0000442200000000, 0.0000554000000000, -0.0000069400000000 ] - [ 0.0000000000000000, 0.0011896400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013991200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005853600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006319900000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.1627469900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005569800000000, 0.0000000000000000 ] - [ 0.0002719600000000, 0.0007361800000000, 0.0000000000000000 ] - [ -0.0002570200000000, -0.0007478700000000, 0.0000000000000000 ] - [ -0.0002719600000000, 0.0007361800000000, 0.0000000000000000 ] - [ 0.0002570200000000, -0.0007478700000000, 0.0000000000000000 ] - [ -0.0003721800000000, -0.0001364500000000, 0.0003757500000000 ] - [ 0.0000095500000000, 0.0001105900000000, 0.0002885300000000 ] - [ 0.0003721800000000, -0.0001364500000000, -0.0003757500000000 ] - [ -0.0000095500000000, 0.0001105900000000, -0.0002885300000000 ] - [ 0.0002555100000000, 0.0001070400000000, -0.0002380700000000 ] - [ -0.0002664000000000, -0.0000888900000000, -0.0001928800000000 ] - [ -0.0002555100000000, 0.0001070400000000, 0.0002380700000000 ] - [ 0.0002664000000000, -0.0000888900000000, 0.0001928800000000 ] - [ -0.0002664000000000, -0.0000888900000000, 0.0001928800000000 ] - [ 0.0002555100000000, 0.0001070400000000, 0.0002380700000000 ] - [ 0.0002664000000000, -0.0000888900000000, -0.0001928800000000 ] - [ -0.0002555100000000, 0.0001070400000000, -0.0002380700000000 ] - [ 0.0000000000000000, 0.0001554000000000, 0.0005193700000000 ] - [ 0.0000000000000000, -0.0510366400000000, 0.0430805400000000 ] - [ 0.0000000000000000, 0.0001554000000000, -0.0005193700000000 ] - [ 0.0000000000000000, -0.0510366400000000, -0.0430805400000000 ] - [ 0.0002073700000000, 0.0002854100000000, 0.0000000000000000 ] - [ -0.0003042400000000, -0.0001351800000000, 0.0000000000000000 ] - [ -0.0002073700000000, 0.0002854100000000, 0.0000000000000000 ] - [ 0.0003042400000000, -0.0001351800000000, 0.0000000000000000 ] - [ 0.0000659600000000, -0.0004418100000000, 0.0000000000000000 ] - [ -0.0001075200000000, 0.0004158200000000, 0.0000000000000000 ] - [ -0.0000659600000000, -0.0004418100000000, 0.0000000000000000 ] - [ 0.0001075200000000, 0.0004158200000000, 0.0000000000000000 ] - [ 0.0003690400000000, -0.0002540900000000, 0.0003258700000000 ] - [ -0.0072589500000000, -0.0118615900000000, -0.0018363200000000 ] - [ -0.0003690400000000, -0.0002540900000000, -0.0003258700000000 ] - [ 0.0072589500000000, -0.0118615900000000, 0.0018363200000000 ] - [ -0.0072589500000000, -0.0118615900000000, 0.0018363200000000 ] - [ 0.0003690400000000, -0.0002540900000000, -0.0003258700000000 ] - [ 0.0072589500000000, -0.0118615900000000, -0.0018363200000000 ] - [ -0.0003690400000000, -0.0002540900000000, 0.0003258700000000 ] - [ 0.0003721800000000, -0.0001364500000000, 0.0003757500000000 ] - [ -0.0000095500000000, 0.0001105900000000, 0.0002885300000000 ] - [ -0.0003721800000000, -0.0001364500000000, -0.0003757500000000 ] - [ 0.0000095500000000, 0.0001105900000000, -0.0002885300000000 ] - [ 0.0000000000000000, 0.0006945700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007646600000000, 0.0000000000000000 ] - [ 0.0003572900000000, 0.0013072300000000, 0.0000000000000000 ] - [ -0.0002207400000000, -0.0007210200000000, 0.0000000000000000 ] - [ -0.0003572900000000, 0.0013072300000000, 0.0000000000000000 ] - [ 0.0002207400000000, -0.0007210200000000, 0.0000000000000000 ] - [ -0.0004406200000000, -0.0001579100000000, 0.0004338100000000 ] - [ 0.0004046900000000, 0.0001860400000000, 0.0003781000000000 ] - [ 0.0004406200000000, -0.0001579100000000, -0.0004338100000000 ] - [ -0.0004046900000000, 0.0001860400000000, -0.0003781000000000 ] - [ 0.0000847900000000, 0.0002740600000000, -0.0004053500000000 ] - [ -0.0002053500000000, -0.0001392300000000, -0.0002356000000000 ] - [ -0.0000847900000000, 0.0002740600000000, 0.0004053500000000 ] - [ 0.0002053500000000, -0.0001392300000000, 0.0002356000000000 ] - [ -0.0002053500000000, -0.0001392300000000, 0.0002356000000000 ] - [ 0.0000847900000000, 0.0002740600000000, 0.0004053500000000 ] - [ 0.0002053500000000, -0.0001392300000000, -0.0002356000000000 ] - [ -0.0000847900000000, 0.0002740600000000, -0.0004053500000000 ] - [ 0.0000000000000000, -0.0001443800000000, 0.0004366100000000 ] - [ 0.0000000000000000, 0.0001952300000000, 0.0004541000000000 ] - [ 0.0000000000000000, -0.0001443800000000, -0.0004366100000000 ] - [ 0.0000000000000000, 0.0001952300000000, -0.0004541000000000 ] - [ 0.0002032000000000, 0.0002038700000000, 0.0000000000000000 ] - [ -0.0000141800000000, -0.0001397900000000, 0.0000000000000000 ] - [ -0.0002032000000000, 0.0002038700000000, 0.0000000000000000 ] - [ 0.0000141800000000, -0.0001397900000000, 0.0000000000000000 ] - [ 0.0001081800000000, -0.0006263500000000, 0.0000000000000000 ] - [ -0.0003470900000000, 0.0001706900000000, 0.0000000000000000 ] - [ -0.0001081800000000, -0.0006263500000000, 0.0000000000000000 ] - [ 0.0003470900000000, 0.0001706900000000, 0.0000000000000000 ] - [ 0.0004690400000000, -0.0001266400000000, 0.0003752100000000 ] - [ -0.0004728500000000, 0.0000770000000000, 0.0003410800000000 ] - [ -0.0004690400000000, -0.0001266400000000, -0.0003752100000000 ] - [ 0.0004728500000000, 0.0000770000000000, -0.0003410800000000 ] - [ -0.0004728500000000, 0.0000770000000000, -0.0003410800000000 ] - [ 0.0004690400000000, -0.0001266400000000, -0.0003752100000000 ] - [ 0.0004728500000000, 0.0000770000000000, 0.0003410800000000 ] - [ -0.0004690400000000, -0.0001266400000000, 0.0003752100000000 ] - [ 0.0004406200000000, -0.0001579100000000, 0.0004338100000000 ] - [ -0.0004046900000000, 0.0001860400000000, 0.0003781000000000 ] - [ -0.0004406200000000, -0.0001579100000000, -0.0004338100000000 ] - [ 0.0004046900000000, 0.0001860400000000, -0.0003781000000000 ] - [ 0.0055754000000000, -0.0071810100000000, 0.0000000000000000 ] - [ 0.0008627900000000, -0.0000787500000000, 0.0000000000000000 ] - [ -0.0055754000000000, -0.0071810100000000, 0.0000000000000000 ] - [ -0.0008627900000000, -0.0000787500000000, 0.0000000000000000 ] - [ -0.0000007000000000, 0.0003276200000000, -0.0003296600000000 ] - [ 0.0000007000000000, 0.0003276200000000, 0.0003296600000000 ] - [ 0.0000007000000000, 0.0003276200000000, -0.0003296600000000 ] - [ -0.0000007000000000, 0.0003276200000000, 0.0003296600000000 ] - [ 0.0000025600000000, 0.0001953800000000, 0.0000000000000000 ] - [ -0.0000127100000000, -0.0001304900000000, 0.0000000000000000 ] - [ -0.0000025600000000, 0.0001953800000000, 0.0000000000000000 ] - [ 0.0000127100000000, -0.0001304900000000, 0.0000000000000000 ] - [ -0.0000452700000000, -0.0000553500000000, -0.0000065100000000 ] - [ 0.0000452700000000, -0.0000553500000000, 0.0000065100000000 ] - [ 0.0000452700000000, -0.0000553500000000, -0.0000065100000000 ] - [ -0.0000452700000000, -0.0000553500000000, 0.0000065100000000 ] - [ 0.0000000000000000, 0.0000270300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001940600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006274300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005811000000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0030301600000000, -0.1216654900000000 ] - [ 0.0000000000000000, -0.0007114100000000, 0.0001799000000000 ] - [ 0.0002463100000000, 0.0006941200000000, -0.0000073200000000 ] - [ -0.0002458700000000, -0.0006939200000000, 0.0000399700000000 ] - [ -0.0002463100000000, 0.0006941200000000, -0.0000073200000000 ] - [ 0.0002458700000000, -0.0006939200000000, 0.0000399700000000 ] - [ -0.0003489100000000, -0.0001779300000000, 0.0003653600000000 ] - [ -0.0008165800000000, -0.0008058000000000, -0.0007612800000000 ] - [ 0.0004008800000000, -0.0002147800000000, -0.0004381100000000 ] - [ -0.0015721100000000, 0.0011988600000000, -0.0015733600000000 ] - [ 0.0002349300000000, 0.0000431300000000, -0.0002616900000000 ] - [ -0.0001159200000000, -0.0002165500000000, -0.0002644800000000 ] - [ -0.0002690200000000, 0.0000601100000000, 0.0003267100000000 ] - [ 0.0003849200000000, 0.0001180800000000, 0.0003226600000000 ] - [ -0.0003849200000000, 0.0001180800000000, 0.0003226600000000 ] - [ 0.0002690200000000, 0.0000601100000000, 0.0003267100000000 ] - [ 0.0001159200000000, -0.0002165500000000, -0.0002644800000000 ] - [ -0.0002349300000000, 0.0000431300000000, -0.0002616900000000 ] - [ 0.0000000000000000, -0.0001530000000000, 0.0001166100000000 ] - [ 0.0000000000000000, -0.0479219700000000, 0.0582583300000000 ] - [ 0.0000000000000000, -0.0001973300000000, -0.0007764700000000 ] - [ 0.0000000000000000, 0.0459535200000000, 0.0553693700000000 ] - [ 0.0002929200000000, 0.0002786300000000, -0.0000400600000000 ] - [ -0.0002923900000000, -0.0002774800000000, 0.0000160900000000 ] - [ -0.0002929200000000, 0.0002786300000000, -0.0000400600000000 ] - [ 0.0002923900000000, -0.0002774800000000, 0.0000160900000000 ] - [ 0.0000281700000000, -0.0004658200000000, 0.0000104400000000 ] - [ -0.0000293300000000, 0.0004649600000000, -0.0000184500000000 ] - [ -0.0000281700000000, -0.0004658200000000, 0.0000104400000000 ] - [ 0.0000293300000000, 0.0004649600000000, -0.0000184500000000 ] - [ 0.0006440500000000, -0.0000535100000000, 0.0004941500000000 ] - [ -0.0045877900000000, -0.0079855100000000, 0.0040075900000000 ] - [ -0.0003292500000000, -0.0001728300000000, -0.0002017800000000 ] - [ -0.0036485700000000, 0.0082377100000000, 0.0032253700000000 ] - [ 0.0036485700000000, 0.0082377100000000, 0.0032253700000000 ] - [ 0.0003292500000000, -0.0001728300000000, -0.0002017800000000 ] - [ 0.0045877900000000, -0.0079855100000000, 0.0040075900000000 ] - [ -0.0006440500000000, -0.0000535100000000, 0.0004941500000000 ] - [ 0.0003489100000000, -0.0001779300000000, 0.0003653600000000 ] - [ 0.0008165800000000, -0.0008058000000000, -0.0007612800000000 ] - [ -0.0004008800000000, -0.0002147800000000, -0.0004381100000000 ] - [ 0.0015721100000000, 0.0011988600000000, -0.0015733600000000 ] - [ 0.0000000000000000, 0.0007082400000000, 0.0000007000000000 ] - [ 0.0000000000000000, -0.0007086500000000, 0.0000187300000000 ] - [ 0.0002431700000000, 0.0007031300000000, -0.0007522200000000 ] - [ -0.0002459400000000, -0.0006940800000000, 0.0000502700000000 ] - [ -0.0002431700000000, 0.0007031300000000, -0.0007522200000000 ] - [ 0.0002459400000000, -0.0006940800000000, 0.0000502700000000 ] - [ -0.0003496500000000, -0.0002003300000000, 0.0004049800000000 ] - [ 0.0003815200000000, 0.0001885200000000, 0.0004105200000000 ] - [ 0.0004001500000000, -0.0001922300000000, -0.0003980600000000 ] - [ -0.0003689300000000, 0.0002034300000000, -0.0003925300000000 ] - [ 0.0004390300000000, -0.0000513800000000, -0.0003147200000000 ] - [ -0.0002558100000000, -0.0000500600000000, -0.0002924800000000 ] - [ -0.0000622900000000, 0.0001544300000000, 0.0002751400000000 ] - [ 0.0002479600000000, -0.0000530300000000, 0.0002947100000000 ] - [ -0.0002479600000000, -0.0000530300000000, 0.0002947100000000 ] - [ 0.0000622900000000, 0.0001544300000000, 0.0002751400000000 ] - [ 0.0002558100000000, -0.0000500600000000, -0.0002924800000000 ] - [ -0.0004390300000000, -0.0000513800000000, -0.0003147200000000 ] - [ 0.0000000000000000, -0.0002043000000000, 0.0004464200000000 ] - [ 0.0000000000000000, 0.0001735700000000, 0.0004472500000000 ] - [ 0.0000000000000000, -0.0001473400000000, -0.0004501200000000 ] - [ 0.0000000000000000, 0.0001780900000000, -0.0004497300000000 ] - [ 0.0002924000000000, 0.0002783800000000, -0.0000211300000000 ] - [ -0.0002890700000000, -0.0002774900000000, 0.0003744200000000 ] - [ -0.0002924000000000, 0.0002783800000000, -0.0000211300000000 ] - [ 0.0002890700000000, -0.0002774900000000, 0.0003744200000000 ] - [ 0.0000283500000000, -0.0004670700000000, -0.0000620800000000 ] - [ -0.0000301100000000, 0.0004451600000000, 0.0001576000000000 ] - [ -0.0000283500000000, -0.0004670700000000, -0.0000620800000000 ] - [ 0.0000301100000000, 0.0004451600000000, 0.0001576000000000 ] - [ 0.0004922400000000, -0.0000781900000000, 0.0003436200000000 ] - [ -0.0004899400000000, 0.0001224500000000, 0.0003435700000000 ] - [ -0.0004804300000000, -0.0001516100000000, -0.0003519500000000 ] - [ 0.0004824900000000, 0.0001069800000000, -0.0003512900000000 ] - [ -0.0004824900000000, 0.0001069800000000, -0.0003512900000000 ] - [ 0.0004804300000000, -0.0001516100000000, -0.0003519500000000 ] - [ 0.0004899400000000, 0.0001224500000000, 0.0003435700000000 ] - [ -0.0004922400000000, -0.0000781900000000, 0.0003436200000000 ] - [ 0.0003496500000000, -0.0002003300000000, 0.0004049800000000 ] - [ -0.0003815200000000, 0.0001885200000000, 0.0004105200000000 ] - [ -0.0004001500000000, -0.0001922300000000, -0.0003980600000000 ] - [ 0.0003689300000000, 0.0002034300000000, -0.0003925300000000 ] - [ 0.0000038400000000, 0.0001521400000000, -0.0001864700000000 ] - [ 0.0000038300000000, -0.0001678600000000, -0.0004431000000000 ] - [ -0.0000038400000000, 0.0001521400000000, -0.0001864700000000 ] - [ -0.0000038300000000, -0.0001678600000000, -0.0004431000000000 ] - [ -0.0001472000000000, 0.0002977600000000, -0.0000944000000000 ] - [ -0.0000572400000000, -0.0002948700000000, -0.0000960700000000 ] - [ 0.0001472000000000, 0.0002977600000000, -0.0000944000000000 ] - [ 0.0000572400000000, -0.0002948700000000, -0.0000960700000000 ] - [ -0.0000060000000000, 0.0001641100000000, 0.0000099800000000 ] - [ 0.0000061600000000, -0.0001637800000000, -0.0000003600000000 ] - [ 0.0000060000000000, 0.0001641100000000, 0.0000099800000000 ] - [ -0.0000061600000000, -0.0001637800000000, -0.0000003600000000 ] - [ -0.0000522700000000, -0.0000007500000000, 0.0000085500000000 ] - [ 0.0000361500000000, 0.0000004000000000, 0.0000075600000000 ] - [ 0.0000522700000000, -0.0000007500000000, 0.0000085500000000 ] - [ -0.0000361500000000, 0.0000004000000000, 0.0000075600000000 ] - [ 0.0000000000000000, 0.0006036400000000, -0.0000862200000000 ] - [ 0.0000000000000000, -0.0006146400000000, 0.0002579800000000 ] - [ 0.0000000000000000, 0.0006076000000000, 0.0000049400000000 ] - [ 0.0000000000000000, -0.0006074100000000, -0.0000039200000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001373000000000, 0.0006809000000000, 0.0000000000000000 ] - [ 0.0002438700000000, -0.0006969100000000, 0.0000000000000000 ] - [ -0.1325593400000000, -0.0126635900000000, 0.0000000000000000 ] - [ -0.0001629100000000, -0.0007235400000000, 0.0000000000000000 ] - [ 0.0001422300000000, 0.0007131600000000, 0.0000000000000000 ] - [ -0.0000259600000000, -0.0007147000000000, 0.0000000000000000 ] - [ -0.0005098800000000, -0.0003296300000000, 0.0007332200000000 ] - [ 0.0003490700000000, 0.0002260800000000, 0.0003942700000000 ] - [ 0.0003629100000000, -0.0002509600000000, -0.0004063100000000 ] - [ -0.0003378800000000, 0.0001412000000000, -0.0003054900000000 ] - [ 0.0002280200000000, 0.0000488800000000, -0.0003529800000000 ] - [ -0.0004510300000000, -0.0001197500000000, -0.0004278100000000 ] - [ -0.0012185600000000, 0.0003166000000000, 0.0003230200000000 ] - [ 0.0002579000000000, -0.0000037100000000, 0.0003238000000000 ] - [ -0.0004510300000000, -0.0001197500000000, 0.0004278100000000 ] - [ 0.0002280200000000, 0.0000488800000000, 0.0003529800000000 ] - [ 0.0002579000000000, -0.0000037100000000, -0.0003238000000000 ] - [ -0.0012185600000000, 0.0003166000000000, -0.0003230200000000 ] - [ -0.0001276800000000, -0.0002805700000000, 0.0005198500000000 ] - [ -0.0000640400000000, 0.0002631200000000, 0.0004159900000000 ] - [ -0.0001276800000000, -0.0002805700000000, -0.0005198500000000 ] - [ -0.0000640400000000, 0.0002631200000000, -0.0004159900000000 ] - [ 0.0002082300000000, 0.0001671400000000, 0.0000000000000000 ] - [ -0.0001131600000000, -0.0003421100000000, 0.0000000000000000 ] - [ -0.0002623200000000, 0.0003022600000000, 0.0000000000000000 ] - [ 0.0098881400000000, -0.0088893000000000, 0.0000000000000000 ] - [ 0.0002752400000000, -0.0004254700000000, 0.0000000000000000 ] - [ -0.0000613400000000, 0.0006269700000000, 0.0000000000000000 ] - [ -0.0000748900000000, -0.0004738400000000, 0.0000000000000000 ] - [ 0.0936766400000000, 0.0071686600000000, 0.0000000000000000 ] - [ 0.0004488500000000, -0.0000756400000000, 0.0003064100000000 ] - [ -0.0004360600000000, 0.0000627600000000, 0.0002968800000000 ] - [ -0.0005466700000000, -0.0000135400000000, -0.0002538400000000 ] - [ 0.0004883700000000, 0.0000571600000000, -0.0003160100000000 ] - [ -0.0004360600000000, 0.0000627600000000, -0.0002968800000000 ] - [ 0.0004488500000000, -0.0000756400000000, -0.0003064100000000 ] - [ 0.0004883700000000, 0.0000571600000000, 0.0003160100000000 ] - [ -0.0005466700000000, -0.0000135400000000, 0.0002538400000000 ] - [ 0.0003629100000000, -0.0002509600000000, 0.0004063100000000 ] - [ -0.0003378800000000, 0.0001412000000000, 0.0003054900000000 ] - [ -0.0005098800000000, -0.0003296300000000, -0.0007332200000000 ] - [ 0.0003490700000000, 0.0002260800000000, -0.0003942700000000 ] - [ 0.0007770100000000, 0.0005937700000000, 0.0000000000000000 ] - [ -0.0000688700000000, -0.0007315500000000, 0.0000000000000000 ] - [ 0.0003631700000000, 0.0006937900000000, 0.0000000000000000 ] - [ -0.0003556500000000, -0.0013682900000000, 0.0000000000000000 ] - [ -0.0003111800000000, 0.0005295500000000, 0.0000000000000000 ] - [ 0.0004177600000000, -0.0006584600000000, 0.0000000000000000 ] - [ -0.0003699000000000, -0.0001688800000000, 0.0003912000000000 ] - [ 0.0088206300000000, 0.0073848200000000, -0.0030377000000000 ] - [ 0.0003648400000000, -0.0001205700000000, -0.0003743300000000 ] - [ -0.0002911100000000, 0.0001646700000000, -0.0004210900000000 ] - [ 0.0002028400000000, 0.0000078600000000, -0.0002257200000000 ] - [ -0.0002775500000000, -0.0001834800000000, -0.0002454000000000 ] - [ -0.0002557100000000, 0.0000225300000000, 0.0002743700000000 ] - [ 0.0041848200000000, -0.0006856100000000, 0.0024222100000000 ] - [ -0.0002775500000000, -0.0001834800000000, 0.0002454000000000 ] - [ 0.0002028400000000, 0.0000078600000000, 0.0002257200000000 ] - [ 0.0041848200000000, -0.0006856100000000, -0.0024222100000000 ] - [ -0.0002557100000000, 0.0000225300000000, -0.0002743700000000 ] - [ 0.0000198400000000, -0.0001379900000000, 0.0004499700000000 ] - [ -0.0006057700000000, 0.0007530300000000, 0.0000347500000000 ] - [ 0.0000198400000000, -0.0001379900000000, -0.0004499700000000 ] - [ -0.0006057700000000, 0.0007530300000000, -0.0000347500000000 ] - [ 0.0004181500000000, 0.0002152600000000, 0.0000000000000000 ] - [ -0.0002714500000000, 0.0000424600000000, 0.0000000000000000 ] - [ 0.0001790800000000, -0.0002457600000000, 0.0000000000000000 ] - [ 0.0003694900000000, -0.0002769600000000, 0.0000000000000000 ] - [ 0.0000039200000000, -0.0003630000000000, 0.0000000000000000 ] - [ -0.0001167700000000, 0.0003557900000000, 0.0000000000000000 ] - [ -0.0005171300000000, -0.0003506000000000, 0.0000000000000000 ] - [ -0.0000108200000000, 0.0003999400000000, 0.0000000000000000 ] - [ 0.0004849500000000, -0.0001450700000000, 0.0004332300000000 ] - [ -0.0003978100000000, -0.0000166100000000, 0.0004462500000000 ] - [ -0.0004825600000000, -0.0001840700000000, -0.0003851800000000 ] - [ 0.0017770400000000, 0.0008444700000000, 0.0032198900000000 ] - [ -0.0003978100000000, -0.0000166100000000, -0.0004462500000000 ] - [ 0.0004849500000000, -0.0001450700000000, -0.0004332300000000 ] - [ 0.0017770400000000, 0.0008444700000000, -0.0032198900000000 ] - [ -0.0004825600000000, -0.0001840700000000, 0.0003851800000000 ] - [ 0.0003648400000000, -0.0001205700000000, 0.0003743300000000 ] - [ -0.0002911100000000, 0.0001646700000000, 0.0004210900000000 ] - [ -0.0003699000000000, -0.0001688800000000, -0.0003912000000000 ] - [ 0.0088206300000000, 0.0073848200000000, 0.0030377000000000 ] - [ -0.0005080700000000, 0.0005215800000000, 0.0000000000000000 ] - [ -0.0001186000000000, -0.0002172600000000, 0.0000000000000000 ] - [ -0.0002361800000000, 0.0001990100000000, 0.0000000000000000 ] - [ 0.0000102900000000, -0.0001870400000000, 0.0000000000000000 ] - [ -0.0003152000000000, 0.0000163400000000, 0.0000132200000000 ] - [ 0.0023011200000000, 0.0004869900000000, -0.0023765600000000 ] - [ 0.0023011200000000, 0.0004869900000000, 0.0023765600000000 ] - [ -0.0003152000000000, 0.0000163400000000, -0.0000132200000000 ] - [ -0.0000743200000000, 0.0003150000000000, 0.0000000000000000 ] - [ 0.0001132800000000, 0.0001071500000000, 0.0000000000000000 ] - [ 0.0002583000000000, 0.0000446300000000, 0.0000000000000000 ] - [ -0.0001472900000000, -0.0001051600000000, 0.0000000000000000 ] - [ 0.0003501700000000, -0.0003415100000000, 0.0000682600000000 ] - [ -0.0000906300000000, -0.0001230000000000, -0.0000135700000000 ] - [ -0.0000906300000000, -0.0001230000000000, 0.0000135700000000 ] - [ 0.0003501700000000, -0.0003415100000000, -0.0000682600000000 ] - [ 0.0004235100000000, 0.0005357300000000, 0.0000000000000000 ] - [ 0.0004203400000000, -0.0003777700000000, 0.0000000000000000 ] - [ -0.0000780100000000, 0.0007761000000000, 0.0000000000000000 ] - [ 0.0000216600000000, -0.0004094000000000, 0.0000000000000000 ]- atom: 3 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001390200000000, 0.0007348900000000, 0.0000000000000000 ] - [ -0.0002454800000000, -0.0007197400000000, 0.0000000000000000 ] - [ 0.1387406900000000, 0.0137164200000000, 0.0000000000000000 ] - [ -0.0003292700000000, -0.0006640400000000, 0.0000000000000000 ] - [ -0.0006344100000000, 0.0006733300000000, 0.0000000000000000 ] - [ 0.0005178300000000, -0.0006741400000000, 0.0000000000000000 ] - [ -0.0002316600000000, -0.0000616000000000, 0.0000740300000000 ] - [ 0.0004004300000000, 0.0001659200000000, 0.0004093100000000 ] - [ 0.0003864000000000, -0.0001412400000000, -0.0003974800000000 ] - [ -0.0004117800000000, 0.0002506000000000, -0.0004980400000000 ] - [ 0.0002759200000000, 0.0000528000000000, -0.0002345700000000 ] - [ -0.0000527900000000, 0.0000148700000000, -0.0001674700000000 ] - [ 0.0007222000000000, -0.0002147700000000, 0.0002718500000000 ] - [ 0.0002452800000000, -0.0000986000000000, 0.0002642300000000 ] - [ -0.0000527900000000, 0.0000148700000000, 0.0001674700000000 ] - [ 0.0002759200000000, 0.0000528000000000, 0.0002345700000000 ] - [ 0.0002452800000000, -0.0000986000000000, -0.0002642300000000 ] - [ 0.0007222000000000, -0.0002147700000000, -0.0002718500000000 ] - [ 0.0001283600000000, -0.0000715600000000, 0.0003764800000000 ] - [ 0.0000648700000000, 0.0000892300000000, 0.0004801500000000 ] - [ 0.0001283600000000, -0.0000715600000000, -0.0003764800000000 ] - [ 0.0000648700000000, 0.0000892300000000, -0.0004801500000000 ] - [ 0.0003758800000000, 0.0003917100000000, 0.0000000000000000 ] - [ -0.0004710000000000, -0.0002135000000000, 0.0000000000000000 ] - [ -0.0003217700000000, 0.0002542200000000, 0.0000000000000000 ] - [ -0.0093107300000000, 0.0085682300000000, 0.0000000000000000 ] - [ -0.0002196900000000, -0.0005051100000000, 0.0000000000000000 ] - [ 0.0000031100000000, 0.0003004100000000, 0.0000000000000000 ] - [ 0.0000178600000000, -0.0004566500000000, 0.0000000000000000 ] - [ -0.0990511900000000, -0.0062374600000000, 0.0000000000000000 ] - [ 0.0005235000000000, -0.0001533000000000, 0.0003899300000000 ] - [ -0.0005370600000000, 0.0001658600000000, 0.0003980500000000 ] - [ -0.0004267100000000, -0.0002166400000000, -0.0004408400000000 ] - [ 0.0004843000000000, 0.0001719000000000, -0.0003799500000000 ] - [ -0.0005370600000000, 0.0001658600000000, -0.0003980500000000 ] - [ 0.0005235000000000, -0.0001533000000000, -0.0003899300000000 ] - [ 0.0004843000000000, 0.0001719000000000, 0.0003799500000000 ] - [ -0.0004267100000000, -0.0002166400000000, 0.0004408400000000 ] - [ 0.0003864000000000, -0.0001412400000000, 0.0003974800000000 ] - [ -0.0004117800000000, 0.0002506000000000, 0.0004980400000000 ] - [ -0.0002316600000000, -0.0000616000000000, -0.0000740300000000 ] - [ 0.0004004300000000, 0.0001659200000000, -0.0004093100000000 ] - [ -0.0007774800000000, 0.0008228100000000, 0.0000000000000000 ] - [ 0.0000703400000000, -0.0006835200000000, 0.0000000000000000 ] - [ 0.0001274100000000, 0.0006938800000000, 0.0000000000000000 ] - [ -0.0001454300000000, -0.0000136300000000, 0.0000000000000000 ] - [ -0.0001801600000000, 0.0008584800000000, 0.0000000000000000 ] - [ 0.0000729700000000, -0.0007298600000000, 0.0000000000000000 ] - [ -0.0003795300000000, -0.0002234100000000, 0.0004123400000000 ] - [ -0.0083252200000000, -0.0070424000000000, 0.0039180000000000 ] - [ 0.0003846700000000, -0.0002722600000000, -0.0004281100000000 ] - [ -0.0004611300000000, 0.0002269900000000, -0.0003817400000000 ] - [ 0.0003026700000000, 0.0000921600000000, -0.0003628000000000 ] - [ -0.0002258100000000, 0.0000839100000000, -0.0003433400000000 ] - [ -0.0002479500000000, 0.0000799000000000, 0.0003139600000000 ] - [ -0.0036246200000000, 0.0006612300000000, -0.0017702700000000 ] - [ -0.0002258100000000, 0.0000839100000000, 0.0003433400000000 ] - [ 0.0003026700000000, 0.0000921600000000, 0.0003628000000000 ] - [ -0.0036246200000000, 0.0006612300000000, 0.0017702700000000 ] - [ -0.0002479500000000, 0.0000799000000000, -0.0003139600000000 ] - [ -0.0000208000000000, -0.0002143900000000, 0.0004446300000000 ] - [ 0.0006113000000000, -0.0004147900000000, 0.0008741600000000 ] - [ -0.0000208000000000, -0.0002143900000000, -0.0004446300000000 ] - [ 0.0006113000000000, -0.0004147900000000, -0.0008741600000000 ] - [ 0.0001651600000000, 0.0003418400000000, 0.0000000000000000 ] - [ -0.0003126000000000, -0.0005998800000000, 0.0000000000000000 ] - [ -0.0007735200000000, 0.0008083900000000, 0.0000000000000000 ] - [ 0.0002139700000000, -0.0002792000000000, 0.0000000000000000 ] - [ 0.0000532200000000, -0.0005681100000000, 0.0000000000000000 ] - [ 0.0000611000000000, 0.0005788400000000, 0.0000000000000000 ] - [ 0.0004720500000000, -0.0005680800000000, 0.0000000000000000 ] - [ 0.0000685900000000, 0.0005305400000000, 0.0000000000000000 ] - [ 0.0004873300000000, -0.0000838200000000, 0.0002620600000000 ] - [ -0.0005707300000000, 0.0002559400000000, 0.0002544600000000 ] - [ -0.0004904000000000, -0.0000442900000000, -0.0003102900000000 ] - [ -0.0008001600000000, -0.0006262800000000, -0.0039711400000000 ] - [ -0.0005707300000000, 0.0002559400000000, -0.0002544600000000 ] - [ 0.0004873300000000, -0.0000838200000000, -0.0002620600000000 ] - [ -0.0008001600000000, -0.0006262800000000, 0.0039711400000000 ] - [ -0.0004904000000000, -0.0000442900000000, 0.0003102900000000 ] - [ 0.0003846700000000, -0.0002722600000000, 0.0004281100000000 ] - [ -0.0004611300000000, 0.0002269900000000, 0.0003817400000000 ] - [ -0.0003795300000000, -0.0002234100000000, -0.0004123400000000 ] - [ -0.0083252200000000, -0.0070424000000000, -0.0039180000000000 ] - [ 0.0004916800000000, -0.0001912800000000, 0.0000000000000000 ] - [ 0.0001314000000000, -0.0001111000000000, 0.0000000000000000 ] - [ 0.0002494900000000, 0.0001290500000000, 0.0000000000000000 ] - [ -0.0000214600000000, -0.0001418800000000, 0.0000000000000000 ] - [ 0.0002276500000000, -0.0000163800000000, -0.0000130900000000 ] - [ -0.0021496600000000, -0.0004606700000000, 0.0022969900000000 ] - [ -0.0021496600000000, -0.0004606700000000, -0.0022969900000000 ] - [ 0.0002276500000000, -0.0000163800000000, 0.0000130900000000 ] - [ 0.0000613400000000, 0.0000123800000000, 0.0000000000000000 ] - [ -0.0001016800000000, -0.0004393900000000, 0.0000000000000000 ] - [ -0.0002512600000000, 0.0002903400000000, 0.0000000000000000 ] - [ 0.0001364600000000, -0.0002237600000000, 0.0000000000000000 ] - [ -0.0004455600000000, 0.0003429700000000, -0.0000684600000000 ] - [ 0.0001798800000000, 0.0001240800000000, 0.0000132700000000 ] - [ 0.0001798800000000, 0.0001240800000000, -0.0000132700000000 ] - [ -0.0004455600000000, 0.0003429700000000, 0.0000684600000000 ] - [ -0.0004292700000000, 0.0006789500000000, 0.0000000000000000 ] - [ -0.0004191500000000, -0.0008354900000000, 0.0000000000000000 ] - [ 0.0000796500000000, 0.0004346100000000, 0.0000000000000000 ] - [ -0.0000220000000000, -0.0008073800000000, 0.0000000000000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000145900000000, 0.0006652700000000, 0.0000000000000000 ] - [ -0.0001336700000000, -0.0006552700000000, 0.0000000000000000 ] - [ -0.0133560600000000, -0.1248298900000000, 0.0000000000000000 ] - [ -0.0002756300000000, -0.0006881200000000, 0.0000000000000000 ] - [ -0.0002644800000000, 0.0005887900000000, 0.0000000000000000 ] - [ 0.0002664400000000, -0.0004944600000000, 0.0000000000000000 ] - [ -0.0002392000000000, -0.0001772700000000, 0.0004360700000000 ] - [ 0.0003755500000000, 0.0001876700000000, 0.0003999000000000 ] - [ 0.0003815300000000, -0.0001994100000000, -0.0004071900000000 ] - [ -0.0004694200000000, 0.0004057300000000, -0.0003124200000000 ] - [ 0.0002564600000000, 0.0000774500000000, -0.0002840300000000 ] - [ -0.0001223100000000, -0.0001625900000000, -0.0000165400000000 ] - [ -0.0000183100000000, -0.0004749200000000, 0.0002194100000000 ] - [ 0.0002551300000000, -0.0000420000000000, 0.0002876500000000 ] - [ -0.0001223100000000, -0.0001625900000000, 0.0000165400000000 ] - [ 0.0002564600000000, 0.0000774500000000, 0.0002840300000000 ] - [ 0.0002551300000000, -0.0000420000000000, -0.0002876500000000 ] - [ -0.0000183100000000, -0.0004749200000000, -0.0002194100000000 ] - [ 0.0000466900000000, -0.0001906300000000, 0.0004653500000000 ] - [ 0.0000025200000000, 0.0001705400000000, 0.0004361800000000 ] - [ 0.0000466900000000, -0.0001906300000000, -0.0004653500000000 ] - [ 0.0000025200000000, 0.0001705400000000, -0.0004361800000000 ] - [ 0.0004156400000000, 0.0000856500000000, 0.0000000000000000 ] - [ -0.0003830300000000, -0.0002530800000000, 0.0000000000000000 ] - [ -0.0003116300000000, 0.0002783500000000, 0.0000000000000000 ] - [ -0.0014855700000000, 0.0890753000000000, 0.0000000000000000 ] - [ 0.0001243600000000, -0.0004398300000000, 0.0000000000000000 ] - [ 0.0000446600000000, 0.0005932100000000, 0.0000000000000000 ] - [ -0.0000110800000000, -0.0004538400000000, 0.0000000000000000 ] - [ -0.0010290600000000, 0.0078072400000000, 0.0000000000000000 ] - [ 0.0004785200000000, -0.0000975500000000, 0.0003562200000000 ] - [ -0.0004998100000000, 0.0001435500000000, 0.0002850600000000 ] - [ -0.0004200000000000, -0.0002140900000000, -0.0001451600000000 ] - [ 0.0004996300000000, 0.0001114000000000, -0.0003457000000000 ] - [ -0.0004998100000000, 0.0001435500000000, -0.0002850600000000 ] - [ 0.0004785200000000, -0.0000975500000000, -0.0003562200000000 ] - [ 0.0004996300000000, 0.0001114000000000, 0.0003457000000000 ] - [ -0.0004200000000000, -0.0002140900000000, 0.0001451600000000 ] - [ 0.0003815300000000, -0.0001994100000000, 0.0004071900000000 ] - [ -0.0004694200000000, 0.0004057300000000, 0.0003124200000000 ] - [ -0.0002392000000000, -0.0001772700000000, -0.0004360700000000 ] - [ 0.0003755500000000, 0.0001876700000000, -0.0003999000000000 ] - [ -0.0009946400000000, 0.0000951800000000, 0.0000000000000000 ] - [ -0.0000049800000000, -0.0006816600000000, 0.0000000000000000 ] - [ 0.0002453900000000, 0.0006936900000000, 0.0000000000000000 ] - [ -0.0009185600000000, 0.0001784500000000, 0.0000000000000000 ] - [ -0.0000815700000000, 0.0007191300000000, 0.0000000000000000 ] - [ 0.0002105000000000, -0.0006950300000000, 0.0000000000000000 ] - [ -0.0003747800000000, -0.0001907000000000, 0.0004069900000000 ] - [ -0.0000618700000000, 0.0032530500000000, -0.0000698400000000 ] - [ 0.0003247300000000, -0.0002207000000000, -0.0005689300000000 ] - [ -0.0003332900000000, 0.0001921000000000, -0.0003974800000000 ] - [ 0.0000839800000000, 0.0000691700000000, -0.0003693200000000 ] - [ -0.0002345800000000, -0.0000605100000000, -0.0002845200000000 ] - [ -0.0002528000000000, 0.0000358800000000, 0.0002975800000000 ] - [ 0.0078943700000000, 0.0094136300000000, 0.0088239000000000 ] - [ -0.0002345800000000, -0.0000605100000000, 0.0002845200000000 ] - [ 0.0000839800000000, 0.0000691700000000, 0.0003693200000000 ] - [ 0.0078943700000000, 0.0094136300000000, -0.0088239000000000 ] - [ -0.0002528000000000, 0.0000358800000000, -0.0002975800000000 ] - [ -0.0000167200000000, -0.0001475500000000, 0.0004922200000000 ] - [ -0.0004723400000000, 0.0007325500000000, 0.0001689400000000 ] - [ -0.0000167200000000, -0.0001475500000000, -0.0004922200000000 ] - [ -0.0004723400000000, 0.0007325500000000, -0.0001689400000000 ] - [ 0.0002552300000000, 0.0002832400000000, 0.0000000000000000 ] - [ -0.0002912100000000, -0.0005184000000000, 0.0000000000000000 ] - [ -0.0005716800000000, 0.0006344500000000, 0.0000000000000000 ] - [ 0.0002922000000000, -0.0002814500000000, 0.0000000000000000 ] - [ 0.0000296600000000, -0.0004919700000000, 0.0000000000000000 ] - [ 0.0000870600000000, 0.0008038500000000, 0.0000000000000000 ] - [ 0.0010597700000000, -0.0003785400000000, 0.0000000000000000 ] - [ 0.0000240000000000, 0.0004706100000000, 0.0000000000000000 ] - [ 0.0005259700000000, -0.0001162400000000, 0.0003164800000000 ] - [ -0.0007219200000000, -0.0001711300000000, 0.0001372400000000 ] - [ -0.0004658000000000, -0.0001332700000000, -0.0003500000000000 ] - [ 0.0018310800000000, 0.0018651900000000, -0.0011596200000000 ] - [ -0.0007219200000000, -0.0001711300000000, -0.0001372400000000 ] - [ 0.0005259700000000, -0.0001162400000000, -0.0003164800000000 ] - [ 0.0018310800000000, 0.0018651900000000, 0.0011596200000000 ] - [ -0.0004658000000000, -0.0001332700000000, 0.0003500000000000 ] - [ 0.0003247300000000, -0.0002207000000000, 0.0005689300000000 ] - [ -0.0003332900000000, 0.0001921000000000, 0.0003974800000000 ] - [ -0.0003747800000000, -0.0001907000000000, -0.0004069900000000 ] - [ -0.0000618700000000, 0.0032530500000000, 0.0000698400000000 ] - [ -0.0002659700000000, 0.0002267400000000, 0.0000000000000000 ] - [ 0.0000228600000000, -0.0001881400000000, 0.0000000000000000 ] - [ 0.0000031000000000, 0.0001200700000000, 0.0000000000000000 ] - [ -0.0000058900000000, -0.0002561300000000, 0.0000000000000000 ] - [ -0.0000045600000000, 0.0000313600000000, 0.0000115700000000 ] - [ 0.0007491700000000, 0.0004794300000000, -0.0012299900000000 ] - [ 0.0007491700000000, 0.0004794300000000, 0.0012299900000000 ] - [ -0.0000045600000000, 0.0000313600000000, -0.0000115700000000 ] - [ 0.0000229100000000, 0.0000896600000000, 0.0000000000000000 ] - [ -0.0001279300000000, 0.0000876400000000, 0.0000000000000000 ] - [ 0.0001102300000000, -0.0003757400000000, 0.0000000000000000 ] - [ -0.0000102400000000, -0.0001197000000000, 0.0000000000000000 ] - [ -0.0003500700000000, -0.0005174800000000, -0.0000198500000000 ] - [ 0.0000092200000000, -0.0000091300000000, 0.0000240800000000 ] - [ 0.0000092200000000, -0.0000091300000000, -0.0000240800000000 ] - [ -0.0003500700000000, -0.0005174800000000, 0.0000198500000000 ] - [ -0.0001890000000000, 0.0006738400000000, 0.0000000000000000 ] - [ -0.0000135200000000, -0.0006280600000000, 0.0000000000000000 ] - [ 0.0000631500000000, 0.0007919200000000, 0.0000000000000000 ] - [ 0.0001492700000000, -0.0006200500000000, 0.0000000000000000 ]- atom: 3 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000144300000000, 0.0007499500000000, 0.0000000000000000 ] - [ 0.0001353700000000, -0.0007615700000000, 0.0000000000000000 ] - [ 0.0130169000000000, 0.1316902300000000, 0.0000000000000000 ] - [ -0.0002155000000000, -0.0006996700000000, 0.0000000000000000 ] - [ -0.0002238800000000, 0.0007975200000000, 0.0000000000000000 ] - [ 0.0002250700000000, -0.0008921600000000, 0.0000000000000000 ] - [ -0.0005120000000000, -0.0002106000000000, 0.0003709300000000 ] - [ 0.0003734800000000, 0.0002038800000000, 0.0004032600000000 ] - [ 0.0003674700000000, -0.0001926400000000, -0.0003963700000000 ] - [ -0.0002785900000000, -0.0000094400000000, -0.0004906100000000 ] - [ 0.0002476500000000, 0.0000239200000000, -0.0003040100000000 ] - [ -0.0003785100000000, 0.0000603600000000, -0.0005672200000000 ] - [ -0.0004898200000000, 0.0005717400000000, 0.0003665100000000 ] - [ 0.0002485800000000, -0.0000595000000000, 0.0003003100000000 ] - [ -0.0003785100000000, 0.0000603600000000, 0.0005672200000000 ] - [ 0.0002476500000000, 0.0000239200000000, 0.0003040100000000 ] - [ 0.0002485800000000, -0.0000595000000000, -0.0003003100000000 ] - [ -0.0004898200000000, 0.0005717400000000, -0.0003665100000000 ] - [ -0.0000473500000000, -0.0001603100000000, 0.0004313300000000 ] - [ -0.0000021800000000, 0.0001805900000000, 0.0004608300000000 ] - [ -0.0000473500000000, -0.0001603100000000, -0.0004313300000000 ] - [ -0.0000021800000000, 0.0001805900000000, -0.0004608300000000 ] - [ 0.0001693300000000, 0.0004706500000000, 0.0000000000000000 ] - [ -0.0001989700000000, -0.0003046400000000, 0.0000000000000000 ] - [ -0.0002720200000000, 0.0002792300000000, 0.0000000000000000 ] - [ 0.0025386900000000, -0.0948019800000000, 0.0000000000000000 ] - [ -0.0000689100000000, -0.0004909900000000, 0.0000000000000000 ] - [ -0.0001015800000000, 0.0003371400000000, 0.0000000000000000 ] - [ -0.0000447900000000, -0.0004767800000000, 0.0000000000000000 ] - [ 0.0014706000000000, -0.0068201800000000, 0.0000000000000000 ] - [ 0.0004942900000000, -0.0001319600000000, 0.0003403800000000 ] - [ -0.0004731600000000, 0.0000855300000000, 0.0004105500000000 ] - [ -0.0005523100000000, -0.0000131200000000, -0.0005523000000000 ] - [ 0.0004732000000000, 0.0001183300000000, -0.0003505900000000 ] - [ -0.0004731600000000, 0.0000855300000000, -0.0004105500000000 ] - [ 0.0004942900000000, -0.0001319600000000, -0.0003403800000000 ] - [ 0.0004732000000000, 0.0001183300000000, 0.0003505900000000 ] - [ -0.0005523100000000, -0.0000131200000000, 0.0005523000000000 ] - [ 0.0003674700000000, -0.0001926400000000, 0.0003963700000000 ] - [ -0.0002785900000000, -0.0000094400000000, 0.0004906100000000 ] - [ -0.0005120000000000, -0.0002106000000000, -0.0003709300000000 ] - [ 0.0003734800000000, 0.0002038800000000, -0.0004032600000000 ] - [ 0.0009941500000000, 0.0013216700000000, 0.0000000000000000 ] - [ 0.0000045300000000, -0.0007337000000000, 0.0000000000000000 ] - [ 0.0002450000000000, 0.0006937400000000, 0.0000000000000000 ] - [ 0.0004370900000000, -0.0015720500000000, 0.0000000000000000 ] - [ -0.0004094200000000, 0.0006667700000000, 0.0000000000000000 ] - [ 0.0002810500000000, -0.0006929000000000, 0.0000000000000000 ] - [ -0.0003742600000000, -0.0002010300000000, 0.0003961900000000 ] - [ 0.0008543000000000, -0.0028354500000000, 0.0008617000000000 ] - [ 0.0004224100000000, -0.0001718200000000, -0.0002348000000000 ] - [ -0.0004149200000000, 0.0001992100000000, -0.0004044500000000 ] - [ 0.0004177400000000, 0.0000324500000000, -0.0002182100000000 ] - [ -0.0002698000000000, -0.0000411300000000, -0.0003038500000000 ] - [ -0.0002513500000000, 0.0000656300000000, 0.0002903400000000 ] - [ -0.0074480400000000, -0.0097133700000000, -0.0083594100000000 ] - [ -0.0002698000000000, -0.0000411300000000, 0.0003038500000000 ] - [ 0.0004177400000000, 0.0000324500000000, 0.0002182100000000 ] - [ -0.0074480400000000, -0.0097133700000000, 0.0083594100000000 ] - [ -0.0002513500000000, 0.0000656300000000, -0.0002903400000000 ] - [ 0.0000169000000000, -0.0002037500000000, 0.0004036800000000 ] - [ 0.0004675700000000, -0.0003768100000000, 0.0007248500000000 ] - [ 0.0000169000000000, -0.0002037500000000, -0.0004036800000000 ] - [ 0.0004675700000000, -0.0003768100000000, -0.0007248500000000 ] - [ 0.0003290800000000, 0.0002742600000000, 0.0000000000000000 ] - [ -0.0002941400000000, -0.0000381200000000, 0.0000000000000000 ] - [ -0.0000089500000000, -0.0000740900000000, 0.0000000000000000 ] - [ 0.0002912300000000, -0.0002759500000000, 0.0000000000000000 ] - [ 0.0000258900000000, -0.0004383200000000, 0.0000000000000000 ] - [ -0.0001438500000000, 0.0001264800000000, 0.0000000000000000 ] - [ -0.0011253200000000, -0.0005545800000000, 0.0000000000000000 ] - [ 0.0000320600000000, 0.0004594600000000, 0.0000000000000000 ] - [ 0.0004473200000000, -0.0001139800000000, 0.0003791000000000 ] - [ -0.0002484500000000, 0.0004017100000000, 0.0005605500000000 ] - [ -0.0005070700000000, -0.0000967100000000, -0.0003463900000000 ] - [ -0.0008543900000000, -0.0016359300000000, 0.0004918400000000 ] - [ -0.0002484500000000, 0.0004017100000000, -0.0005605500000000 ] - [ 0.0004473200000000, -0.0001139800000000, -0.0003791000000000 ] - [ -0.0008543900000000, -0.0016359300000000, -0.0004918400000000 ] - [ -0.0005070700000000, -0.0000967100000000, 0.0003463900000000 ] - [ 0.0004224100000000, -0.0001718200000000, 0.0002348000000000 ] - [ -0.0004149200000000, 0.0001992100000000, 0.0004044500000000 ] - [ -0.0003742600000000, -0.0002010300000000, -0.0003961900000000 ] - [ 0.0008543000000000, -0.0028354500000000, -0.0008617000000000 ] - [ 0.0002521700000000, 0.0001030000000000, 0.0000000000000000 ] - [ -0.0000109300000000, -0.0001396500000000, 0.0000000000000000 ] - [ 0.0000088600000000, 0.0002085000000000, 0.0000000000000000 ] - [ -0.0000066700000000, -0.0000710900000000, 0.0000000000000000 ] - [ -0.0000847100000000, -0.0000318300000000, -0.0000118000000000 ] - [ -0.0006628100000000, -0.0004950900000000, 0.0012344500000000 ] - [ -0.0006628100000000, -0.0004950900000000, -0.0012344500000000 ] - [ -0.0000847100000000, -0.0000318300000000, 0.0000118000000000 ] - [ -0.0000353200000000, 0.0002387000000000, 0.0000000000000000 ] - [ 0.0001423600000000, -0.0004173200000000, 0.0000000000000000 ] - [ -0.0000973600000000, 0.0007044100000000, 0.0000000000000000 ] - [ -0.0000024300000000, -0.0002084500000000, 0.0000000000000000 ] - [ 0.0002667300000000, 0.0005218000000000, 0.0000215600000000 ] - [ 0.0000791700000000, 0.0000085800000000, -0.0000243700000000 ] - [ 0.0000791700000000, 0.0000085800000000, 0.0000243700000000 ] - [ 0.0002667300000000, 0.0005218000000000, -0.0000215600000000 ] - [ 0.0001937300000000, 0.0005405400000000, 0.0000000000000000 ] - [ 0.0000126700000000, -0.0005856100000000, 0.0000000000000000 ] - [ -0.0000637200000000, 0.0004214500000000, 0.0000000000000000 ] - [ -0.0001506800000000, -0.0005924200000000, 0.0000000000000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000009300000000, 0.0007079900000000, -0.0000071400000000 ] - [ -0.0000006100000000, -0.0007072100000000, 0.0000400600000000 ] - [ 0.0000096000000000, 0.0005176200000000, -0.0308777800000000 ] - [ -0.0002453600000000, -0.0006935900000000, -0.0000030300000000 ] - [ -0.0002445800000000, 0.0006928700000000, -0.0000967600000000 ] - [ 0.0002453000000000, -0.0006952700000000, 0.0000304700000000 ] - [ -0.0001597200000000, -0.0001752000000000, 0.0003420000000000 ] - [ 0.0003743000000000, 0.0001989600000000, 0.0004050000000000 ] - [ 0.0003808300000000, -0.0001617300000000, -0.0003787200000000 ] - [ -0.0004656100000000, 0.0001537600000000, -0.0004090900000000 ] - [ 0.0002748300000000, 0.0000745300000000, -0.0003143700000000 ] - [ -0.0004573500000000, 0.0000062800000000, -0.0005102100000000 ] - [ -0.0002987100000000, 0.0004474100000000, -0.0004893300000000 ] - [ 0.0002523400000000, -0.0000500700000000, 0.0002924200000000 ] - [ -0.0000488300000000, -0.0001172600000000, 0.0000770200000000 ] - [ 0.0002290400000000, 0.0000276800000000, 0.0002734400000000 ] - [ 0.0002510800000000, -0.0000514700000000, -0.0002957800000000 ] - [ -0.0001996800000000, -0.0003518900000000, -0.0010922300000000 ] - [ 0.0000116800000000, -0.0002493000000000, 0.0004712300000000 ] - [ 0.0000107300000000, 0.0001973500000000, 0.0004620600000000 ] - [ -0.0000115900000000, -0.0001022200000000, -0.0004252600000000 ] - [ -0.0000128400000000, 0.0001541100000000, -0.0004329900000000 ] - [ 0.0002912700000000, 0.0002795500000000, 0.0002165800000000 ] - [ -0.0002910800000000, -0.0002782100000000, 0.0000311600000000 ] - [ -0.0002916600000000, 0.0002785300000000, 0.0000022000000000 ] - [ 0.0002908600000000, -0.0001145500000000, 0.0114481400000000 ] - [ 0.0000277800000000, -0.0004651800000000, -0.0000584900000000 ] - [ -0.0000293400000000, 0.0004646600000000, 0.0000986900000000 ] - [ -0.0000284700000000, -0.0004651000000000, 0.0000023600000000 ] - [ 0.0002044800000000, 0.0004723400000000, 0.0138549100000000 ] - [ 0.0004658100000000, -0.0000680300000000, 0.0003455500000000 ] - [ -0.0004530000000000, 0.0000930200000000, 0.0003444000000000 ] - [ -0.0005739100000000, -0.0002877500000000, -0.0003448100000000 ] - [ 0.0004888400000000, 0.0001185300000000, -0.0003480800000000 ] - [ -0.0005178500000000, 0.0001347800000000, -0.0003505200000000 ] - [ 0.0005070200000000, -0.0001613600000000, -0.0003509800000000 ] - [ 0.0004839800000000, 0.0001114000000000, 0.0003480400000000 ] - [ -0.0003989500000000, 0.0000581500000000, 0.0003516700000000 ] - [ 0.0003678300000000, -0.0002302700000000, 0.0004250700000000 ] - [ -0.0002823900000000, 0.0002359400000000, 0.0003941700000000 ] - [ -0.0005876800000000, -0.0002188900000000, -0.0004599400000000 ] - [ 0.0003744300000000, 0.0001925000000000, -0.0003981000000000 ] - [ 0.0000005200000000, 0.0007076400000000, -0.0007524400000000 ] - [ -0.0000001100000000, -0.0007073400000000, 0.0000501900000000 ] - [ 0.0002449900000000, 0.0006933500000000, 0.0000042400000000 ] - [ -0.0002445400000000, -0.0006956200000000, 0.0014293900000000 ] - [ -0.0002452200000000, 0.0006931100000000, 0.0002278100000000 ] - [ 0.0002452200000000, -0.0006937400000000, 0.0000127000000000 ] - [ -0.0003767700000000, -0.0001940700000000, 0.0004008300000000 ] - [ -0.0035736300000000, 0.0001334800000000, -0.0022283200000000 ] - [ 0.0003734900000000, -0.0001907200000000, -0.0004940500000000 ] - [ -0.0002648700000000, 0.0002755300000000, -0.0004669600000000 ] - [ 0.0002463400000000, 0.0003052300000000, -0.0003319900000000 ] - [ -0.0002380200000000, 0.0000158000000000, -0.0002791400000000 ] - [ -0.0002525900000000, 0.0000500800000000, 0.0002954100000000 ] - [ 0.0039233900000000, 0.0071394200000000, 0.0024350700000000 ] - [ -0.0002656500000000, -0.0001165600000000, 0.0003092900000000 ] - [ 0.0002564300000000, -0.0001989600000000, 0.0002606300000000 ] - [ -0.0033991900000000, -0.0072584600000000, 0.0018143500000000 ] - [ -0.0002514300000000, 0.0000518300000000, -0.0002925900000000 ] - [ -0.0000067200000000, -0.0001641300000000, 0.0004536000000000 ] - [ 0.0006986500000000, -0.0005323800000000, 0.0003472200000000 ] - [ 0.0000068700000000, -0.0001874800000000, -0.0004415100000000 ] - [ -0.0006954000000000, 0.0008818900000000, -0.0005448100000000 ] - [ 0.0002916100000000, 0.0002785700000000, -0.0000044300000000 ] - [ -0.0002922800000000, -0.0002801000000000, -0.0001825600000000 ] - [ -0.0002952700000000, 0.0002733700000000, -0.0007350000000000 ] - [ 0.0002916000000000, -0.0002783500000000, -0.0000034300000000 ] - [ 0.0000283900000000, -0.0004652300000000, -0.0000092000000000 ] - [ -0.0000289200000000, 0.0004652500000000, 0.0001034000000000 ] - [ -0.0000282700000000, -0.0004708000000000, 0.0006199000000000 ] - [ 0.0000286300000000, 0.0004648600000000, -0.0000020600000000 ] - [ 0.0004282000000000, -0.0000920400000000, 0.0003655000000000 ] - [ -0.0004918000000000, 0.0003668400000000, 0.0004219600000000 ] - [ -0.0004900500000000, -0.0001241900000000, -0.0003403600000000 ] - [ 0.0021069000000000, 0.0028406600000000, 0.0015177200000000 ] - [ -0.0004798500000000, -0.0001378900000000, -0.0002734800000000 ] - [ 0.0005440800000000, -0.0001376400000000, -0.0003305400000000 ] - [ -0.0011535300000000, -0.0026348900000000, 0.0021895400000000 ] - [ -0.0004828600000000, -0.0001060400000000, 0.0003559600000000 ] - [ 0.0003778000000000, -0.0002030200000000, 0.0003101500000000 ] - [ -0.0004848700000000, 0.0001161000000000, 0.0003345600000000 ] - [ -0.0003722100000000, -0.0001976000000000, -0.0004026300000000 ] - [ 0.0043200700000000, 0.0003198500000000, -0.0029890700000000 ] - [ -0.0000062600000000, 0.0001641700000000, 0.0001033500000000 ] - [ 0.0000060500000000, -0.0001640600000000, 0.0000007200000000 ] - [ 0.0000057900000000, 0.0001642600000000, 0.0000088000000000 ] - [ -0.0000061500000000, -0.0001641700000000, 0.0000212800000000 ] - [ -0.0000496000000000, -0.0000019800000000, 0.0000019400000000 ] - [ -0.0020722500000000, -0.0006882600000000, 0.0022589900000000 ] - [ 0.0022208300000000, 0.0007120100000000, 0.0022820000000000 ] - [ -0.0000398300000000, 0.0000018100000000, 0.0000026300000000 ] - [ -0.0000062800000000, 0.0001642000000000, -0.0000091300000000 ] - [ 0.0000049300000000, -0.0001630200000000, -0.0003796400000000 ] - [ 0.0000060600000000, 0.0001637700000000, 0.0000902200000000 ] - [ -0.0000063700000000, -0.0001640300000000, -0.0000455500000000 ] - [ 0.0001226500000000, 0.0004970300000000, -0.0001111800000000 ] - [ 0.0000228800000000, -0.0000168100000000, -0.0000079500000000 ] - [ 0.0000660600000000, 0.0000167600000000, -0.0000082900000000 ] - [ -0.0002130600000000, -0.0004994100000000, -0.0001103000000000 ] - [ 0.0000020100000000, 0.0006056700000000, 0.0000054000000000 ] - [ -0.0000007600000000, -0.0006069700000000, 0.0000591100000000 ] - [ -0.0000000700000000, 0.0006062400000000, -0.0000805800000000 ] - [ 0.0000004300000000, -0.0006062400000000, 0.0001502800000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000043800000000, 0.0007055100000000, 0.0000264500000000 ] - [ -0.0014352200000000, -0.0003414300000000, 0.0011959500000000 ] - [ 0.0001102900000000, 0.0008244700000000, 0.0002106600000000 ] - [ -0.0002714900000000, -0.0006928000000000, -0.0000003900000000 ] - [ -0.0002565200000000, 0.0006864400000000, 0.0000063900000000 ] - [ 0.0002822100000000, -0.0005996700000000, 0.0000915900000000 ] - [ -0.1335076200000000, -0.0067987900000000, 0.0051311400000000 ] - [ 0.0003678700000000, 0.0001806800000000, 0.0003854500000000 ] - [ 0.0005715300000000, -0.0003330100000000, -0.0004620800000000 ] - [ -0.0002676900000000, 0.0001976400000000, -0.0004589900000000 ] - [ 0.0002710300000000, -0.0002389300000000, -0.0001032800000000 ] - [ -0.0002081400000000, 0.0000204900000000, -0.0003361000000000 ] - [ -0.0007522300000000, 0.0009031200000000, -0.0002653900000000 ] - [ 0.0002535100000000, -0.0000401700000000, 0.0002856300000000 ] - [ -0.0002846000000000, -0.0000562000000000, 0.0002823400000000 ] - [ 0.0001996600000000, 0.0000690600000000, 0.0002954600000000 ] - [ 0.0002539000000000, -0.0000414400000000, -0.0002803600000000 ] - [ 0.0361574600000000, -0.0328016800000000, 0.0051552000000000 ] - [ 0.0071944400000000, 0.0024408300000000, 0.0009894100000000 ] - [ -0.0000068000000000, 0.0001752500000000, 0.0003965500000000 ] - [ -0.0003457600000000, 0.0010835800000000, -0.0003215600000000 ] - [ -0.0000126900000000, 0.0001648800000000, -0.0004704700000000 ] - [ 0.0003208400000000, 0.0002404900000000, -0.0001140700000000 ] - [ -0.0002860800000000, -0.0002790500000000, -0.0000112400000000 ] - [ -0.0003085100000000, 0.0002734100000000, -0.0000014500000000 ] - [ -0.0002899700000000, -0.0009055500000000, -0.0001226300000000 ] - [ -0.0000298600000000, -0.0005853500000000, 0.0000099600000000 ] - [ -0.0000079100000000, 0.0004744800000000, 0.0000009000000000 ] - [ -0.0000193700000000, -0.0004580100000000, -0.0000018900000000 ] - [ 0.0005809700000000, 0.0005921300000000, -0.0001047500000000 ] - [ 0.0026678500000000, -0.0013201700000000, 0.0005529500000000 ] - [ -0.0006216200000000, 0.0001634600000000, 0.0003031800000000 ] - [ -0.0003332800000000, 0.0024514600000000, -0.0081036100000000 ] - [ 0.0004780700000000, 0.0001333700000000, -0.0003507000000000 ] - [ -0.0004769100000000, 0.0001254400000000, -0.0004130800000000 ] - [ 0.0005638800000000, -0.0000862400000000, -0.0002399800000000 ] - [ 0.0005013900000000, 0.0001107700000000, 0.0003701000000000 ] - [ 0.0543712100000000, 0.0346025200000000, -0.0211257900000000 ] - [ 0.0003903500000000, 0.0006483600000000, -0.0000275700000000 ] - [ -0.0001809800000000, 0.0000496700000000, 0.0005347900000000 ] - [ 0.0004097200000000, -0.0005399800000000, 0.0048178900000000 ] - [ 0.0003700000000000, 0.0001831300000000, -0.0003924100000000 ] - [ -0.0000484000000000, 0.0007728400000000, 0.0000247900000000 ] - [ -0.0000637200000000, -0.0007378100000000, -0.0000064500000000 ] - [ 0.0002502100000000, 0.0006937800000000, -0.0000017400000000 ] - [ 0.0083110900000000, -0.0011690100000000, 0.0039335500000000 ] - [ -0.0002564100000000, 0.0007429500000000, -0.0000016800000000 ] - [ 0.0003316400000000, -0.0007361000000000, -0.0001111300000000 ] - [ -0.0003775500000000, -0.0001913400000000, 0.0003986900000000 ] - [ 0.0005196600000000, -0.0000269300000000, 0.0005743900000000 ] - [ 0.0005053900000000, -0.0002194400000000, -0.0003951100000000 ] - [ -0.0003362300000000, 0.0001897900000000, -0.0003644300000000 ] - [ 0.0002560100000000, 0.0000606400000000, -0.0002964400000000 ] - [ -0.0002757800000000, -0.0000522400000000, -0.0003015800000000 ] - [ -0.0002498400000000, 0.0000433300000000, 0.0002898200000000 ] - [ 0.0047365400000000, -0.0025706900000000, -0.0015535000000000 ] - [ -0.0001963400000000, -0.0000041400000000, 0.0002406100000000 ] - [ 0.0000600200000000, 0.0001604000000000, 0.0001923900000000 ] - [ 0.0005835800000000, 0.0003533400000000, -0.0004700600000000 ] - [ -0.0002512900000000, 0.0000419700000000, -0.0002911500000000 ] - [ 0.0000189400000000, -0.0001623200000000, 0.0004660300000000 ] - [ 0.0000443500000000, 0.0001500500000000, 0.0004110300000000 ] - [ 0.0000100800000000, -0.0001587300000000, -0.0004684100000000 ] - [ 0.0000829500000000, 0.0002842400000000, -0.0004747000000000 ] - [ 0.0002856200000000, 0.0001719700000000, -0.0000160900000000 ] - [ -0.0003152600000000, -0.0003583500000000, -0.0000132100000000 ] - [ 0.0105987600000000, 0.0018918800000000, 0.0068052500000000 ] - [ 0.0002932100000000, -0.0002749500000000, 0.0000014600000000 ] - [ 0.0000738300000000, -0.0003154900000000, 0.0000997400000000 ] - [ -0.0001344100000000, 0.0002660000000000, 0.0000634400000000 ] - [ 0.0072811400000000, -0.0007863200000000, 0.0023388700000000 ] - [ 0.0000345300000000, 0.0004771400000000, -0.0000007000000000 ] - [ 0.0004897700000000, -0.0001024900000000, 0.0003614200000000 ] - [ -0.0004990300000000, 0.0001016000000000, 0.0003506000000000 ] - [ -0.0004760000000000, -0.0001403400000000, -0.0003512700000000 ] - [ 0.0004763000000000, -0.0003308200000000, -0.0002037500000000 ] - [ -0.0004463100000000, 0.0001122800000000, -0.0003127800000000 ] - [ 0.0005070500000000, -0.0001019500000000, -0.0003630900000000 ] - [ 0.0003774900000000, 0.0000035000000000, 0.0003374200000000 ] - [ -0.0004781300000000, -0.0001377700000000, 0.0003507100000000 ] - [ 0.0004160900000000, -0.0001744300000000, 0.0004102800000000 ] - [ -0.0003743400000000, 0.0002020100000000, 0.0003864900000000 ] - [ -0.0003790300000000, -0.0001911000000000, -0.0003969600000000 ] - [ 0.0017623600000000, 0.0005440000000000, -0.0015098900000000 ] - [ 0.0010681700000000, 0.0001425200000000, 0.0026769500000000 ] - [ 0.0000306600000000, -0.0002995900000000, 0.0000206400000000 ] - [ 0.0000324100000000, 0.0001686100000000, -0.0000357100000000 ] - [ -0.0004762900000000, 0.0001275200000000, -0.0000959200000000 ] - [ -0.0000121300000000, 0.0000293900000000, -0.0000104900000000 ] - [ -0.0004875900000000, 0.0002314200000000, 0.0000462900000000 ] - [ -0.0000402300000000, 0.0000032500000000, -0.0000413500000000 ] - [ 0.0000224000000000, 0.0000176500000000, 0.0000116600000000 ] - [ 0.0000083900000000, 0.0001600800000000, 0.0000013700000000 ] - [ 0.0000950900000000, 0.0000496100000000, 0.0001264500000000 ] - [ 0.0000343700000000, 0.0001748900000000, -0.0000023500000000 ] - [ -0.0000185800000000, -0.0001357400000000, -0.0000024000000000 ] - [ -0.0000203200000000, -0.0001609900000000, -0.0001341100000000 ] - [ 0.0000398700000000, -0.0000123200000000, 0.0000158100000000 ] - [ 0.0000363600000000, -0.0000119300000000, -0.0000132300000000 ] - [ -0.0000254000000000, -0.0000239400000000, 0.0001528300000000 ] - [ -0.0000021000000000, 0.0005678700000000, -0.0002317800000000 ] - [ 0.0000437700000000, -0.0007827800000000, 0.0000473200000000 ] - [ 0.0000008300000000, 0.0006310400000000, 0.0000242900000000 ] - [ 0.0001132600000000, -0.0005796700000000, -0.0000233700000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000037700000000, 0.0007097100000000, -0.0000255000000000 ] - [ 0.0014114400000000, -0.0010753600000000, -0.0011927500000000 ] - [ 0.0003879800000000, 0.0005510000000000, -0.0002174000000000 ] - [ -0.0002198600000000, -0.0006947500000000, -0.0000005200000000 ] - [ -0.0002329500000000, 0.0007000600000000, -0.0000065000000000 ] - [ 0.0002078100000000, -0.0007900400000000, -0.0000915900000000 ] - [ 0.1321148400000000, 0.0029790400000000, -0.0033911000000000 ] - [ 0.0003809700000000, 0.0002110500000000, 0.0004180200000000 ] - [ 0.0001774200000000, -0.0000628900000000, -0.0003429600000000 ] - [ -0.0004803800000000, 0.0001930300000000, -0.0003450600000000 ] - [ 0.0002351400000000, 0.0003340600000000, -0.0004799100000000 ] - [ -0.0002948800000000, -0.0001221700000000, -0.0002531200000000 ] - [ 0.0002390700000000, -0.0008017500000000, 0.0008554900000000 ] - [ 0.0002497700000000, -0.0000624800000000, 0.0003021800000000 ] - [ -0.0002181800000000, -0.0000456800000000, 0.0003047300000000 ] - [ 0.0003034300000000, 0.0000337400000000, 0.0002927800000000 ] - [ 0.0002495100000000, -0.0000614500000000, -0.0003075100000000 ] - [ -0.0378045700000000, 0.0343950900000000, -0.0058634100000000 ] - [ -0.0070481200000000, -0.0027338900000000, -0.0000950300000000 ] - [ 0.0000072700000000, 0.0001762000000000, 0.0004986900000000 ] - [ 0.0003490900000000, -0.0014282200000000, -0.0005711900000000 ] - [ 0.0000132800000000, 0.0001865200000000, -0.0004252000000000 ] - [ 0.0002642900000000, 0.0003175300000000, 0.0001152500000000 ] - [ -0.0002963900000000, -0.0002781400000000, 0.0000103800000000 ] - [ -0.0002752500000000, 0.0002833600000000, 0.0000015800000000 ] - [ 0.0008886600000000, 0.0003476800000000, 0.0001255000000000 ] - [ 0.0000866900000000, -0.0003441600000000, -0.0000101000000000 ] - [ -0.0000499200000000, 0.0004549200000000, -0.0000002700000000 ] - [ -0.0000379400000000, -0.0004728000000000, 0.0000024100000000 ] - [ -0.0005436300000000, 0.0003405300000000, 0.0001072100000000 ] - [ -0.0016502600000000, 0.0010784400000000, 0.0001400300000000 ] - [ -0.0003510600000000, 0.0000652700000000, 0.0003926600000000 ] - [ -0.0006362000000000, -0.0026378500000000, 0.0073801400000000 ] - [ 0.0004948200000000, 0.0000960000000000, -0.0003450100000000 ] - [ -0.0004966000000000, 0.0001033600000000, -0.0002831400000000 ] - [ 0.0004074700000000, -0.0001414400000000, -0.0004491600000000 ] - [ 0.0004714700000000, 0.0001180700000000, 0.0003263200000000 ] - [ -0.0535479300000000, -0.0331681300000000, 0.0210219300000000 ] - [ 0.0003706000000000, -0.0010301600000000, 0.0008221800000000 ] - [ -0.0005670900000000, 0.0003424100000000, 0.0002700100000000 ] - [ -0.0011707400000000, 0.0001184000000000, -0.0055609500000000 ] - [ 0.0003788800000000, 0.0002085000000000, -0.0004113600000000 ] - [ 0.0000500300000000, 0.0006408500000000, -0.0000258000000000 ] - [ 0.0000648100000000, -0.0006765700000000, 0.0000061100000000 ] - [ 0.0002401800000000, 0.0006936100000000, 0.0000026600000000 ] - [ -0.0088336500000000, -0.0002527100000000, -0.0039600500000000 ] - [ -0.0002363300000000, 0.0006447100000000, 0.0000025100000000 ] - [ 0.0001614900000000, -0.0006542000000000, 0.0001088500000000 ] - [ -0.0003713900000000, -0.0002004000000000, 0.0004051900000000 ] - [ 0.0002269800000000, 0.0004215400000000, 0.0002295500000000 ] - [ 0.0002423900000000, -0.0001715600000000, -0.0004091100000000 ] - [ -0.0004125000000000, 0.0001985300000000, -0.0004347000000000 ] - [ 0.0002486300000000, 0.0000411300000000, -0.0002920700000000 ] - [ -0.0002292000000000, -0.0000487300000000, -0.0002873200000000 ] - [ -0.0002537400000000, 0.0000598700000000, 0.0002980400000000 ] - [ -0.0043043300000000, 0.0025269900000000, 0.0021484500000000 ] - [ -0.0003050700000000, -0.0000938200000000, 0.0003460800000000 ] - [ 0.0004450000000000, -0.0000592300000000, 0.0003975900000000 ] - [ -0.0000867300000000, -0.0004557100000000, -0.0001108800000000 ] - [ -0.0002522500000000, 0.0000608900000000, -0.0002967600000000 ] - [ -0.0000195800000000, -0.0001890800000000, 0.0004291600000000 ] - [ -0.0000444600000000, 0.0001996500000000, 0.0004849300000000 ] - [ -0.0000104200000000, -0.0001925700000000, -0.0004268200000000 ] - [ -0.0000870800000000, 0.0000616700000000, -0.0004196000000000 ] - [ 0.0002988200000000, 0.0003844100000000, 0.0000167000000000 ] - [ -0.0002703800000000, -0.0001984000000000, 0.0000138700000000 ] - [ -0.0113121300000000, -0.0012421900000000, -0.0068642100000000 ] - [ 0.0002903200000000, -0.0002815500000000, -0.0000014900000000 ] - [ -0.0000147600000000, -0.0006104700000000, -0.0000968600000000 ] - [ 0.0000768700000000, 0.0006647900000000, -0.0000644000000000 ] - [ -0.0072247400000000, -0.0000658700000000, -0.0023664800000000 ] - [ 0.0000231400000000, 0.0004537000000000, 0.0000001600000000 ] - [ 0.0004827900000000, -0.0001266200000000, 0.0003347200000000 ] - [ -0.0004737000000000, 0.0001290300000000, 0.0003439400000000 ] - [ -0.0004965800000000, -0.0000888100000000, -0.0003449800000000 ] - [ 0.0004926200000000, 0.0005697700000000, -0.0004885700000000 ] - [ -0.0005281700000000, 0.0001226000000000, -0.0003840700000000 ] - [ 0.0004657900000000, -0.0001277100000000, -0.0003317000000000 ] - [ 0.0005943900000000, 0.0002259400000000, 0.0003578300000000 ] - [ -0.0004945100000000, -0.0000915400000000, 0.0003450300000000 ] - [ 0.0003322500000000, -0.0002172600000000, 0.0003931400000000 ] - [ -0.0003743100000000, 0.0001892900000000, 0.0004169500000000 ] - [ -0.0003697000000000, -0.0002008600000000, -0.0004067800000000 ] - [ -0.0010499700000000, -0.0001438900000000, 0.0007352500000000 ] - [ -0.0010860900000000, 0.0001905700000000, -0.0026676100000000 ] - [ -0.0000176400000000, -0.0000295900000000, -0.0000203200000000 ] - [ -0.0000190400000000, 0.0001602700000000, 0.0000339400000000 ] - [ 0.0004640400000000, -0.0004555600000000, 0.0000978900000000 ] - [ -0.0000760100000000, -0.0000301500000000, 0.0000105700000000 ] - [ 0.0005798100000000, -0.0002275100000000, -0.0000435500000000 ] - [ 0.0001309200000000, -0.0000037600000000, 0.0000409900000000 ] - [ -0.0001109300000000, -0.0000193700000000, -0.0000121300000000 ] - [ -0.0000211800000000, 0.0001677200000000, -0.0000013800000000 ] - [ -0.0000824300000000, -0.0003783500000000, -0.0001259500000000 ] - [ -0.0000224900000000, 0.0001527000000000, 0.0000024800000000 ] - [ 0.0000056100000000, -0.0001928800000000, 0.0000026300000000 ] - [ -0.0000728600000000, 0.0001610200000000, 0.0001333100000000 ] - [ 0.0000483000000000, 0.0000130400000000, -0.0000159900000000 ] - [ 0.0000518800000000, 0.0000125700000000, 0.0000135600000000 ] - [ -0.0000663100000000, 0.0000236200000000, -0.0001531400000000 ] - [ -0.0000000900000000, 0.0006457600000000, 0.0002292700000000 ] - [ -0.0000455500000000, -0.0004299700000000, -0.0000466600000000 ] - [ 0.0000001300000000, 0.0005824400000000, -0.0000246400000000 ] - [ -0.0001126600000000, -0.0006343900000000, 0.0000239100000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000115300000000, 0.0006498600000000, 0.0000182900000000 ] - [ 0.0002671400000000, -0.0006173500000000, 0.0010189200000000 ] - [ 0.0001158400000000, 0.0007127000000000, 0.0000230100000000 ] - [ -0.0002156900000000, -0.0007030800000000, -0.0000036800000000 ] - [ -0.0001901400000000, 0.0006904100000000, -0.0000344000000000 ] - [ 0.0003017100000000, -0.0004907700000000, -0.0000402500000000 ] - [ -0.0050074800000000, -0.1118947600000000, -0.0054611200000000 ] - [ 0.0003592400000000, 0.0002114000000000, 0.0004010700000000 ] - [ 0.0005097300000000, -0.0001537400000000, -0.0002301900000000 ] - [ -0.0003758900000000, 0.0001008100000000, -0.0003678200000000 ] - [ 0.0000532300000000, 0.0006062800000000, -0.0004458500000000 ] - [ -0.0002541400000000, 0.0001003900000000, -0.0002619700000000 ] - [ -0.0016795800000000, 0.0010061100000000, 0.0003839200000000 ] - [ 0.0002535100000000, -0.0000410800000000, 0.0003016700000000 ] - [ -0.0002904200000000, -0.0000788500000000, 0.0003544100000000 ] - [ 0.0002373900000000, 0.0000271300000000, 0.0002540400000000 ] - [ 0.0002582400000000, -0.0000416100000000, -0.0003031800000000 ] - [ -0.0338668600000000, 0.0492749600000000, -0.0033147200000000 ] - [ -0.0024668800000000, -0.0060712300000000, 0.0027513000000000 ] - [ 0.0000277500000000, 0.0002525500000000, 0.0004335400000000 ] - [ -0.0005481100000000, 0.0012435000000000, -0.0011102600000000 ] - [ 0.0000304600000000, 0.0001436800000000, -0.0004407400000000 ] - [ 0.0002207400000000, 0.0001480000000000, -0.0000975200000000 ] - [ -0.0002872900000000, -0.0002698200000000, 0.0000278200000000 ] - [ -0.0002856600000000, 0.0002892200000000, 0.0000035200000000 ] - [ 0.0006330800000000, -0.0001343900000000, 0.0007003400000000 ] - [ 0.0001560200000000, -0.0004349500000000, 0.0000051600000000 ] - [ -0.0000740900000000, 0.0004871700000000, 0.0000333700000000 ] - [ -0.0000409100000000, -0.0004646800000000, 0.0000015300000000 ] - [ 0.0004185500000000, 0.0001817600000000, 0.0001566600000000 ] - [ -0.0003442200000000, 0.0014789900000000, -0.0002630100000000 ] - [ -0.0005312600000000, 0.0001022700000000, 0.0003225600000000 ] - [ 0.0011324000000000, 0.0021897700000000, -0.0057324100000000 ] - [ 0.0004885400000000, 0.0000945300000000, -0.0003311500000000 ] - [ -0.0004880200000000, 0.0000965900000000, -0.0003357400000000 ] - [ 0.0003259300000000, -0.0001471100000000, -0.0007499800000000 ] - [ 0.0004942000000000, 0.0000700400000000, 0.0003447700000000 ] - [ 0.0358119900000000, 0.0435180800000000, -0.0165449400000000 ] - [ -0.0004623300000000, -0.0012432700000000, 0.0007362600000000 ] - [ -0.0002270500000000, 0.0001928400000000, 0.0005094000000000 ] - [ -0.0007144600000000, -0.0045983500000000, 0.0046192800000000 ] - [ 0.0003617200000000, 0.0002086400000000, -0.0004016100000000 ] - [ -0.0000183900000000, 0.0006706200000000, -0.0000037300000000 ] - [ 0.0000045300000000, -0.0006993100000000, 0.0000072700000000 ] - [ 0.0002725900000000, 0.0006996600000000, 0.0000022300000000 ] - [ 0.0069799500000000, 0.0023516500000000, 0.0001200300000000 ] - [ -0.0003219800000000, 0.0006722700000000, -0.0000066000000000 ] - [ 0.0002755600000000, -0.0006987700000000, 0.0000808400000000 ] - [ -0.0003699700000000, -0.0001912800000000, 0.0004018300000000 ] - [ 0.0001488400000000, 0.0003291200000000, 0.0004275100000000 ] - [ 0.0003991400000000, -0.0002292300000000, -0.0003995600000000 ] - [ -0.0003700600000000, 0.0002342400000000, -0.0004744800000000 ] - [ 0.0002284400000000, 0.0000281500000000, -0.0002758600000000 ] - [ -0.0002051800000000, -0.0000529900000000, -0.0002906700000000 ] - [ -0.0002544900000000, 0.0000428400000000, 0.0002945600000000 ] - [ -0.0000136600000000, -0.0030131000000000, 0.0035626600000000 ] - [ -0.0003082500000000, -0.0002026800000000, 0.0003910600000000 ] - [ 0.0002444200000000, 0.0000761300000000, 0.0003803400000000 ] - [ -0.0002161400000000, 0.0000609300000000, -0.0008252700000000 ] - [ -0.0002522400000000, 0.0000451500000000, -0.0002911600000000 ] - [ -0.0000082700000000, -0.0001619700000000, 0.0004324800000000 ] - [ -0.0000287900000000, 0.0001554200000000, 0.0004578800000000 ] - [ -0.0000154800000000, -0.0001772800000000, -0.0004528200000000 ] - [ 0.0000597500000000, 0.0003913800000000, -0.0005126600000000 ] - [ 0.0001897000000000, 0.0002051600000000, 0.0000136500000000 ] - [ -0.0002900700000000, -0.0002645100000000, -0.0000586000000000 ] - [ -0.0035433900000000, -0.0001683500000000, -0.0056513900000000 ] - [ 0.0003084400000000, -0.0002793900000000, 0.0000013400000000 ] - [ 0.0000502500000000, -0.0005126100000000, -0.0000891000000000 ] - [ -0.0002052900000000, 0.0002893600000000, -0.0000153400000000 ] - [ 0.0024265100000000, 0.0232023200000000, 0.0274125000000000 ] - [ 0.0000202400000000, 0.0004483100000000, -0.0000039800000000 ] - [ 0.0005029200000000, -0.0000970600000000, 0.0003663700000000 ] - [ -0.0004798200000000, 0.0001392800000000, 0.0003543600000000 ] - [ -0.0004883300000000, -0.0001137500000000, -0.0003508400000000 ] - [ 0.0009647800000000, -0.0002726000000000, -0.0005061800000000 ] - [ -0.0005119200000000, 0.0000003000000000, -0.0003265300000000 ] - [ 0.0004681700000000, -0.0001049000000000, -0.0003518600000000 ] - [ 0.0005501100000000, 0.0002344800000000, 0.0002399800000000 ] - [ -0.0004900900000000, -0.0001164500000000, 0.0003532700000000 ] - [ 0.0003530500000000, -0.0001774900000000, 0.0004059200000000 ] - [ -0.0003806400000000, 0.0001786300000000, 0.0003903000000000 ] - [ -0.0003694400000000, -0.0001940700000000, -0.0004037000000000 ] - [ 0.0007227800000000, -0.0000609100000000, -0.0015027300000000 ] - [ -0.0002107200000000, 0.0003738700000000, -0.0002629000000000 ] - [ -0.0000597200000000, -0.0001605300000000, 0.0000135600000000 ] - [ -0.0001000400000000, 0.0001860900000000, 0.0000793900000000 ] - [ 0.0000368600000000, 0.0000019400000000, 0.0000685200000000 ] - [ -0.0001564600000000, -0.0000077000000000, -0.0000000600000000 ] - [ 0.0002469500000000, 0.0000307900000000, -0.0000143000000000 ] - [ 0.0002016200000000, -0.0001438800000000, 0.0000427000000000 ] - [ -0.0001682200000000, 0.0000220200000000, 0.0000111500000000 ] - [ -0.0000209600000000, 0.0001737500000000, 0.0000005100000000 ] - [ 0.0000106300000000, -0.0001381000000000, -0.0000576400000000 ] - [ 0.0000051700000000, 0.0001906800000000, -0.0000082200000000 ] - [ 0.0000028100000000, -0.0001423100000000, -0.0000092100000000 ] - [ -0.0001551300000000, 0.0000103200000000, -0.0001107400000000 ] - [ 0.0000268100000000, -0.0000227600000000, -0.0000026800000000 ] - [ 0.0000232700000000, -0.0000179000000000, -0.0000015100000000 ] - [ -0.0001247500000000, -0.0000286500000000, 0.0000777500000000 ] - [ 0.0001715100000000, 0.0007075100000000, -0.0000185100000000 ] - [ 0.0000772900000000, -0.0004066700000000, -0.0000360200000000 ] - [ 0.0000261000000000, 0.0006290100000000, 0.0000111200000000 ] - [ 0.0000201900000000, -0.0006168400000000, -0.0000165400000000 ]- atom: 7 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000120900000000, 0.0007680100000000, -0.0000185500000000 ] - [ -0.0002652900000000, -0.0007897900000000, -0.0009860600000000 ] - [ 0.0003831100000000, 0.0006786000000000, -0.0000205200000000 ] - [ -0.0002752100000000, -0.0006858200000000, 0.0000027300000000 ] - [ -0.0002994200000000, 0.0006966800000000, 0.0000340000000000 ] - [ 0.0001918200000000, -0.0009048500000000, 0.0000418500000000 ] - [ 0.0047629400000000, 0.1102866000000000, 0.0075952600000000 ] - [ 0.0003897900000000, 0.0001799000000000, 0.0004023200000000 ] - [ 0.0002394500000000, -0.0002370600000000, -0.0005727800000000 ] - [ -0.0003715500000000, 0.0002904300000000, -0.0004374400000000 ] - [ 0.0004519000000000, -0.0005052900000000, -0.0001405500000000 ] - [ -0.0002489100000000, -0.0002019700000000, -0.0003263600000000 ] - [ 0.0011817400000000, -0.0009158200000000, 0.0001984300000000 ] - [ 0.0002504900000000, -0.0000609300000000, 0.0002861500000000 ] - [ -0.0002125500000000, -0.0000214700000000, 0.0002324900000000 ] - [ 0.0002667300000000, 0.0000738600000000, 0.0003351800000000 ] - [ 0.0002458700000000, -0.0000604800000000, -0.0002847600000000 ] - [ 0.0318848200000000, -0.0480200900000000, 0.0026675000000000 ] - [ 0.0024362900000000, 0.0056951400000000, -0.0018253200000000 ] - [ -0.0000282900000000, 0.0000961600000000, 0.0004651600000000 ] - [ 0.0005356800000000, -0.0015572000000000, 0.0001742900000000 ] - [ -0.0000307700000000, 0.0002054900000000, -0.0004589300000000 ] - [ 0.0003664400000000, 0.0004171500000000, 0.0000977600000000 ] - [ -0.0002957200000000, -0.0002895800000000, -0.0000279300000000 ] - [ -0.0002982500000000, 0.0002703600000000, -0.0000033300000000 ] - [ -0.0000534400000000, -0.0004365800000000, -0.0006996800000000 ] - [ -0.0001078400000000, -0.0004983400000000, -0.0000062400000000 ] - [ 0.0000186000000000, 0.0004428900000000, -0.0000324900000000 ] - [ -0.0000135300000000, -0.0004669500000000, -0.0000010000000000 ] - [ -0.0003700900000000, 0.0007493900000000, -0.0001573800000000 ] - [ 0.0013073300000000, -0.0017072300000000, 0.0009580800000000 ] - [ -0.0004424300000000, 0.0001271400000000, 0.0003722600000000 ] - [ -0.0020164000000000, -0.0024386200000000, 0.0051231500000000 ] - [ 0.0004841300000000, 0.0001352500000000, -0.0003652300000000 ] - [ -0.0004846900000000, 0.0001324600000000, -0.0003613300000000 ] - [ 0.0006428400000000, -0.0000856700000000, 0.0000477200000000 ] - [ 0.0004783900000000, 0.0001604400000000, 0.0003520200000000 ] - [ -0.0355912100000000, -0.0430640000000000, 0.0167376800000000 ] - [ 0.0012161700000000, 0.0008489600000000, 0.0000682800000000 ] - [ -0.0005199900000000, 0.0001984000000000, 0.0002958100000000 ] - [ -0.0000549300000000, 0.0041649400000000, -0.0053517800000000 ] - [ 0.0003872300000000, 0.0001825600000000, -0.0004019800000000 ] - [ 0.0000179600000000, 0.0007450000000000, 0.0000043000000000 ] - [ -0.0000043200000000, -0.0007172700000000, -0.0000076300000000 ] - [ 0.0002174500000000, 0.0006888700000000, -0.0000012800000000 ] - [ -0.0074464400000000, -0.0037370800000000, -0.0000672100000000 ] - [ -0.0001698400000000, 0.0007206000000000, 0.0000055200000000 ] - [ 0.0002127300000000, -0.0006906600000000, -0.0000786400000000 ] - [ -0.0003790500000000, -0.0002003700000000, 0.0004017700000000 ] - [ 0.0005973900000000, 0.0000641100000000, 0.0003791200000000 ] - [ 0.0003513000000000, -0.0001631000000000, -0.0004037700000000 ] - [ -0.0003789800000000, 0.0001559600000000, -0.0003279000000000 ] - [ 0.0002750700000000, 0.0000731900000000, -0.0003129200000000 ] - [ -0.0002994400000000, -0.0000477200000000, -0.0002983000000000 ] - [ -0.0002497800000000, 0.0000592900000000, 0.0002933500000000 ] - [ 0.0005204000000000, 0.0029106200000000, -0.0029587900000000 ] - [ -0.0001961700000000, 0.0001018500000000, 0.0001960900000000 ] - [ 0.0002587400000000, 0.0000271500000000, 0.0002098600000000 ] - [ 0.0007183900000000, -0.0001589400000000, 0.0002312800000000 ] - [ -0.0002520000000000, 0.0000567600000000, -0.0002968300000000 ] - [ 0.0000078600000000, -0.0001879200000000, 0.0004647500000000 ] - [ 0.0000291100000000, 0.0001935800000000, 0.0004401600000000 ] - [ 0.0000153600000000, -0.0001724100000000, -0.0004447200000000 ] - [ -0.0000602000000000, -0.0000444200000000, -0.0003838400000000 ] - [ 0.0003956200000000, 0.0003569700000000, -0.0000134200000000 ] - [ -0.0002959600000000, -0.0002975400000000, 0.0000585800000000 ] - [ 0.0030013600000000, 0.0007248400000000, 0.0056741200000000 ] - [ 0.0002750600000000, -0.0002802200000000, -0.0000014400000000 ] - [ 0.0000039500000000, -0.0004213100000000, 0.0000869100000000 ] - [ 0.0001529800000000, 0.0006389400000000, 0.0000172700000000 ] - [ -0.0027812200000000, -0.0246817600000000, -0.0284328100000000 ] - [ 0.0000347100000000, 0.0004826200000000, 0.0000035100000000 ] - [ 0.0004704000000000, -0.0001321900000000, 0.0003299200000000 ] - [ -0.0004932500000000, 0.0000909900000000, 0.0003407000000000 ] - [ -0.0004845700000000, -0.0001159600000000, -0.0003458800000000 ] - [ 0.0000075400000000, 0.0005027300000000, -0.0001853000000000 ] - [ -0.0004614500000000, 0.0002317200000000, -0.0003705700000000 ] - [ 0.0005051500000000, -0.0001252000000000, -0.0003430400000000 ] - [ 0.0004214400000000, -0.0000056000000000, 0.0004564300000000 ] - [ -0.0004828100000000, -0.0001134200000000, 0.0003428900000000 ] - [ 0.0003959400000000, -0.0002145600000000, 0.0003978400000000 ] - [ -0.0003680500000000, 0.0002123000000000, 0.0004127500000000 ] - [ -0.0003793100000000, -0.0001977500000000, -0.0003998000000000 ] - [ 0.0000345100000000, 0.0004484000000000, 0.0007071300000000 ] - [ 0.0001901700000000, -0.0000377100000000, 0.0002415600000000 ] - [ 0.0000722400000000, -0.0001675500000000, -0.0000132800000000 ] - [ 0.0001139900000000, 0.0001419900000000, -0.0000786400000000 ] - [ -0.0000523400000000, -0.0003287200000000, -0.0000694900000000 ] - [ 0.0000677000000000, 0.0000074300000000, 0.0000003500000000 ] - [ -0.0001556300000000, -0.0000350500000000, 0.0000142800000000 ] - [ -0.0001120800000000, 0.0001463800000000, -0.0000429700000000 ] - [ 0.0000786300000000, -0.0000227800000000, -0.0000118400000000 ] - [ 0.0000085500000000, 0.0001539400000000, -0.0000005200000000 ] - [ 0.0000045800000000, -0.0001897800000000, 0.0000593500000000 ] - [ 0.0000070700000000, 0.0001366500000000, 0.0000081600000000 ] - [ -0.0000153900000000, -0.0001862100000000, 0.0000092000000000 ] - [ 0.0000591800000000, -0.0000106300000000, 0.0001068400000000 ] - [ 0.0000618900000000, 0.0000229400000000, 0.0000027300000000 ] - [ 0.0000655200000000, 0.0000179800000000, 0.0000014600000000 ] - [ 0.0000349100000000, 0.0000306300000000, -0.0000754500000000 ] - [ -0.0001735400000000, 0.0005041500000000, 0.0000183100000000 ] - [ -0.0000772600000000, -0.0008050400000000, 0.0000357100000000 ] - [ -0.0000252900000000, 0.0005845000000000, -0.0000112400000000 ] - [ -0.0000196500000000, -0.0005973500000000, 0.0000168000000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000692900000000, 0.0007351900000000, -0.0000365500000000 ] - [ 0.0000191200000000, -0.0008217800000000, -0.0011665000000000 ] - [ 0.0005783600000000, 0.0007277600000000, -0.0000604400000000 ] - [ -0.0002375500000000, -0.0006918700000000, 0.0000029400000000 ] - [ -0.0002487900000000, 0.0006986300000000, 0.0000231100000000 ] - [ 0.0001494400000000, -0.0006054000000000, -0.0000076400000000 ] - [ 0.0039034700000000, -0.0057997800000000, -0.0969001800000000 ] - [ 0.0003912500000000, 0.0001967500000000, 0.0004085800000000 ] - [ 0.0003146100000000, -0.0003672700000000, -0.0005013000000000 ] - [ -0.0003177500000000, 0.0002319500000000, -0.0003810900000000 ] - [ 0.0002858200000000, -0.0001756600000000, -0.0002537000000000 ] - [ -0.0001878200000000, 0.0000808700000000, -0.0003253400000000 ] - [ -0.0019637200000000, 0.0020532400000000, 0.0000568600000000 ] - [ 0.0002514300000000, -0.0000594500000000, 0.0002952700000000 ] - [ -0.0003197100000000, 0.0000384600000000, 0.0003180300000000 ] - [ 0.0002479900000000, 0.0000837600000000, 0.0003125600000000 ] - [ 0.0002504900000000, -0.0000597000000000, -0.0002923900000000 ] - [ 0.0036007200000000, -0.0024343500000000, 0.0150203100000000 ] - [ -0.0006242100000000, 0.0030272900000000, -0.0003490700000000 ] - [ -0.0000251400000000, 0.0001184200000000, 0.0005295600000000 ] - [ 0.0011092000000000, -0.0015054400000000, 0.0008171900000000 ] - [ 0.0000152800000000, 0.0001700600000000, -0.0005184800000000 ] - [ 0.0003604700000000, 0.0002940800000000, -0.0000284400000000 ] - [ -0.0002780100000000, -0.0002800800000000, -0.0000171000000000 ] - [ -0.0002892100000000, 0.0002787000000000, -0.0000028900000000 ] - [ 0.0002691400000000, 0.0000091200000000, 0.0009784600000000 ] - [ 0.0000373200000000, -0.0005084900000000, 0.0000322900000000 ] - [ -0.0000240600000000, 0.0004550100000000, -0.0000176700000000 ] - [ -0.0000320000000000, -0.0004712800000000, -0.0000008500000000 ] - [ 0.0000200400000000, 0.0002334200000000, 0.0000638300000000 ] - [ 0.0007452000000000, -0.0010630400000000, 0.0007263400000000 ] - [ -0.0005962800000000, 0.0001863100000000, 0.0002867400000000 ] - [ -0.0030711100000000, -0.0016800800000000, 0.0077578500000000 ] - [ 0.0004820100000000, 0.0001408200000000, -0.0003629100000000 ] - [ -0.0004127500000000, 0.0001459300000000, -0.0004243000000000 ] - [ 0.0006855000000000, 0.0001191300000000, -0.0001344700000000 ] - [ 0.0004557900000000, 0.0001793500000000, 0.0003341300000000 ] - [ -0.0105805400000000, -0.0090287400000000, 0.0159061300000000 ] - [ 0.0008018700000000, 0.0001413300000000, 0.0000959800000000 ] - [ -0.0002409900000000, 0.0000891900000000, 0.0005639100000000 ] - [ -0.0055644500000000, -0.0051720100000000, 0.0164228300000000 ] - [ 0.0003843600000000, 0.0001962100000000, -0.0004170400000000 ] - [ 0.0001019600000000, 0.0006761200000000, 0.0000035300000000 ] - [ 0.0000141100000000, -0.0007313700000000, 0.0000087100000000 ] - [ 0.0002346900000000, 0.0006988100000000, -0.0000004900000000 ] - [ 0.0032608800000000, -0.0002249000000000, -0.0026107300000000 ] - [ -0.0002197400000000, 0.0008619700000000, -0.0000927600000000 ] - [ 0.0002655900000000, -0.0006904800000000, -0.0000658900000000 ] - [ -0.0003781700000000, -0.0001959600000000, 0.0004033800000000 ] - [ 0.0002009900000000, 0.0001722700000000, 0.0003277400000000 ] - [ 0.0003816600000000, -0.0001980100000000, -0.0004160000000000 ] - [ -0.0004101200000000, 0.0001218800000000, -0.0003360100000000 ] - [ 0.0002881900000000, 0.0000318700000000, -0.0003154400000000 ] - [ -0.0002874700000000, -0.0000599800000000, -0.0003095000000000 ] - [ -0.0002488900000000, 0.0000575400000000, 0.0002942200000000 ] - [ -0.0018540900000000, 0.0047491400000000, -0.0021035500000000 ] - [ -0.0002449700000000, 0.0000531200000000, 0.0002593500000000 ] - [ 0.0002070000000000, 0.0000372800000000, 0.0003441500000000 ] - [ -0.0000960700000000, 0.0001860100000000, -0.0007146200000000 ] - [ -0.0002495900000000, 0.0000560900000000, -0.0002985000000000 ] - [ -0.0000007800000000, -0.0001759300000000, 0.0004495300000000 ] - [ -0.0000183100000000, 0.0001508100000000, 0.0005330700000000 ] - [ 0.0000098200000000, -0.0001650100000000, -0.0004477300000000 ] - [ -0.0000696400000000, -0.0001298700000000, -0.0004034000000000 ] - [ 0.0003578200000000, 0.0002804800000000, 0.0000157500000000 ] - [ -0.0003147600000000, -0.0003635000000000, -0.0000772300000000 ] - [ 0.0035859900000000, -0.0042817200000000, -0.0017476300000000 ] - [ 0.0002778800000000, -0.0002784600000000, 0.0000017500000000 ] - [ 0.0001317100000000, -0.0005044300000000, 0.0000327100000000 ] - [ -0.0000189700000000, 0.0003190700000000, 0.0000822600000000 ] - [ 0.0041044300000000, 0.0192660800000000, 0.0419677000000000 ] - [ 0.0000318000000000, 0.0004587000000000, 0.0000082300000000 ] - [ 0.0004852800000000, -0.0001127500000000, 0.0003423600000000 ] - [ -0.0004628300000000, 0.0001442100000000, 0.0003465800000000 ] - [ -0.0004857100000000, -0.0001255500000000, -0.0003510800000000 ] - [ 0.0000070600000000, 0.0007407700000000, -0.0000500200000000 ] - [ -0.0005001000000000, 0.0002438500000000, -0.0004268700000000 ] - [ 0.0004804300000000, -0.0001060600000000, -0.0003555400000000 ] - [ 0.0003422100000000, 0.0000976900000000, 0.0003839500000000 ] - [ -0.0004869600000000, -0.0001214500000000, 0.0003511200000000 ] - [ 0.0003659300000000, -0.0001917000000000, 0.0003785100000000 ] - [ -0.0003900000000000, 0.0002068200000000, 0.0004165600000000 ] - [ -0.0003797500000000, -0.0001941000000000, -0.0004010700000000 ] - [ -0.0007506000000000, -0.0009126000000000, 0.0004163700000000 ] - [ 0.0030044500000000, 0.0000745900000000, 0.0054918600000000 ] - [ -0.0000293000000000, -0.0001625800000000, -0.0000128100000000 ] - [ 0.0000806200000000, 0.0001786200000000, -0.0000813700000000 ] - [ -0.0002396300000000, 0.0001093600000000, -0.0001398900000000 ] - [ -0.0000337900000000, 0.0000163000000000, 0.0000362600000000 ] - [ 0.0002455700000000, -0.0002683800000000, -0.0001739100000000 ] - [ 0.0000365000000000, 0.0002942300000000, 0.0000885300000000 ] - [ -0.0000910100000000, -0.0000291500000000, -0.0000599200000000 ] - [ -0.0000175000000000, 0.0001639000000000, 0.0000004900000000 ] - [ -0.0001841200000000, -0.0000556400000000, -0.0000113000000000 ] - [ -0.0000247300000000, 0.0001905800000000, 0.0000043100000000 ] - [ -0.0000270500000000, -0.0001731300000000, 0.0000020900000000 ] - [ -0.0000338200000000, 0.0000285900000000, 0.0000940600000000 ] - [ 0.0000294100000000, 0.0000126900000000, -0.0000073200000000 ] - [ 0.0000304900000000, 0.0000091100000000, 0.0000089900000000 ] - [ -0.0002113900000000, -0.0001144600000000, -0.0000977100000000 ] - [ -0.0001855600000000, 0.0004635700000000, 0.0003294500000000 ] - [ 0.0000695500000000, -0.0005175400000000, -0.0000768600000000 ] - [ 0.0000127700000000, 0.0005982700000000, -0.0000148000000000 ] - [ 0.0000251100000000, -0.0005722200000000, 0.0000218100000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000668600000000, 0.0006813400000000, 0.0000364700000000 ] - [ -0.0000216900000000, -0.0005945400000000, 0.0011685600000000 ] - [ -0.0000812300000000, 0.0006630600000000, 0.0000578000000000 ] - [ -0.0002525900000000, -0.0006957100000000, -0.0000038700000000 ] - [ -0.0002396500000000, 0.0006880700000000, -0.0000233400000000 ] - [ 0.0003415500000000, -0.0007838700000000, 0.0000077700000000 ] - [ -0.0045995200000000, 0.0072769000000000, 0.0989582300000000 ] - [ 0.0003584600000000, 0.0001953600000000, 0.0003948900000000 ] - [ 0.0004337000000000, -0.0000248200000000, -0.0003040500000000 ] - [ -0.0004314200000000, 0.0001620300000000, -0.0004229200000000 ] - [ 0.0002208600000000, 0.0002726100000000, -0.0003324000000000 ] - [ -0.0003155400000000, -0.0001801200000000, -0.0002620000000000 ] - [ 0.0014663900000000, -0.0019570200000000, 0.0005303600000000 ] - [ 0.0002523400000000, -0.0000428800000000, 0.0002930400000000 ] - [ -0.0001859100000000, -0.0001392900000000, 0.0002699300000000 ] - [ 0.0002566100000000, 0.0000168200000000, 0.0002776100000000 ] - [ 0.0002533400000000, -0.0000427400000000, -0.0002959800000000 ] - [ -0.0037967400000000, 0.0021801600000000, -0.0155003700000000 ] - [ 0.0006228500000000, -0.0033695800000000, 0.0012272700000000 ] - [ 0.0000257500000000, 0.0002334100000000, 0.0003664000000000 ] - [ -0.0011069700000000, 0.0011570000000000, -0.0017442300000000 ] - [ -0.0000146200000000, 0.0001811000000000, -0.0003778000000000 ] - [ 0.0002240100000000, 0.0002631400000000, 0.0000284400000000 ] - [ -0.0003035600000000, -0.0002775100000000, 0.0000167000000000 ] - [ -0.0002937800000000, 0.0002783000000000, 0.0000030800000000 ] - [ 0.0003137400000000, -0.0005784800000000, -0.0009791500000000 ] - [ 0.0000198800000000, -0.0004202500000000, -0.0000331300000000 ] - [ -0.0000334100000000, 0.0004749200000000, 0.0000184100000000 ] - [ -0.0000250200000000, -0.0004600600000000, 0.0000014000000000 ] - [ 0.0000372600000000, 0.0006867500000000, -0.0000680400000000 ] - [ 0.0002369900000000, 0.0008222000000000, -0.0000323500000000 ] - [ -0.0003768900000000, 0.0000432900000000, 0.0004082300000000 ] - [ 0.0021611200000000, 0.0014328900000000, -0.0085553100000000 ] - [ 0.0004912100000000, 0.0000879600000000, -0.0003326700000000 ] - [ -0.0005588200000000, 0.0000831400000000, -0.0002729000000000 ] - [ 0.0002835800000000, -0.0003487200000000, -0.0005638800000000 ] - [ 0.0005171000000000, 0.0000501900000000, 0.0003617400000000 ] - [ 0.0095358500000000, 0.0086836700000000, -0.0149326100000000 ] - [ -0.0000481000000000, -0.0005267000000000, 0.0007088100000000 ] - [ -0.0005054900000000, 0.0003025100000000, 0.0002428500000000 ] - [ 0.0048145500000000, 0.0047994200000000, -0.0174838200000000 ] - [ 0.0003651700000000, 0.0001957200000000, -0.0003864300000000 ] - [ -0.0000994200000000, 0.0007399000000000, -0.0000033200000000 ] - [ -0.0000122800000000, -0.0006838000000000, -0.0000089500000000 ] - [ 0.0002555700000000, 0.0006883000000000, 0.0000014900000000 ] - [ -0.0036934400000000, -0.0011559600000000, 0.0026055000000000 ] - [ -0.0002731600000000, 0.0005279500000000, 0.0000909700000000 ] - [ 0.0002262200000000, -0.0006977300000000, 0.0000670300000000 ] - [ -0.0003715800000000, -0.0001959800000000, 0.0004003000000000 ] - [ 0.0005456400000000, 0.0002206100000000, 0.0004772000000000 ] - [ 0.0003674200000000, -0.0001938000000000, -0.0003876600000000 ] - [ -0.0003397300000000, 0.0002683000000000, -0.0004657000000000 ] - [ 0.0002165400000000, 0.0000683700000000, -0.0002721000000000 ] - [ -0.0002174600000000, -0.0000406700000000, -0.0002792100000000 ] - [ -0.0002550600000000, 0.0000451700000000, 0.0002938200000000 ] - [ 0.0023325300000000, -0.0048455500000000, 0.0026978200000000 ] - [ -0.0002586600000000, -0.0001521100000000, 0.0003276300000000 ] - [ 0.0002963200000000, 0.0000633600000000, 0.0002448000000000 ] - [ 0.0006033400000000, -0.0002912100000000, 0.0001345900000000 ] - [ -0.0002543600000000, 0.0000464400000000, -0.0002895200000000 ] - [ -0.0000003400000000, -0.0001755400000000, 0.0004462300000000 ] - [ 0.0000181800000000, 0.0001991600000000, 0.0003632600000000 ] - [ -0.0000108100000000, -0.0001862700000000, -0.0004482500000000 ] - [ 0.0000668100000000, 0.0004769900000000, -0.0004905800000000 ] - [ 0.0002285400000000, 0.0002788300000000, -0.0000158400000000 ] - [ -0.0002702600000000, -0.0001942700000000, 0.0000757000000000 ] - [ -0.0041959800000000, 0.0048707800000000, 0.0017482300000000 ] - [ 0.0003054000000000, -0.0002783500000000, -0.0000018200000000 ] - [ -0.0000763800000000, -0.0004248000000000, -0.0000336100000000 ] - [ -0.0000380900000000, 0.0006124600000000, -0.0000838600000000 ] - [ -0.0046227200000000, -0.0216177900000000, -0.0433758000000000 ] - [ 0.0000252100000000, 0.0004717600000000, -0.0000085900000000 ] - [ 0.0004877300000000, -0.0001166400000000, 0.0003540900000000 ] - [ -0.0005107500000000, 0.0000869200000000, 0.0003484800000000 ] - [ -0.0004871300000000, -0.0001043200000000, -0.0003454200000000 ] - [ 0.0009615000000000, -0.0005058300000000, -0.0006470400000000 ] - [ -0.0004729900000000, -0.0000105400000000, -0.0002701700000000 ] - [ 0.0004925300000000, -0.0001236300000000, -0.0003397200000000 ] - [ 0.0006301100000000, 0.0001325700000000, 0.0003120300000000 ] - [ -0.0004859200000000, -0.0001084900000000, 0.0003449600000000 ] - [ 0.0003828000000000, -0.0001998500000000, 0.0004244600000000 ] - [ -0.0003594000000000, 0.0001842700000000, 0.0003864200000000 ] - [ -0.0003698300000000, -0.0001980100000000, -0.0004024300000000 ] - [ 0.0014942500000000, 0.0012972100000000, -0.0012171700000000 ] - [ -0.0029203500000000, 0.0002624300000000, -0.0053191800000000 ] - [ 0.0000417300000000, -0.0001636100000000, 0.0000128200000000 ] - [ -0.0000699900000000, 0.0001501500000000, 0.0000827200000000 ] - [ 0.0002319600000000, -0.0004359900000000, 0.0001415500000000 ] - [ -0.0000549600000000, -0.0000181900000000, -0.0000361200000000 ] - [ -0.0001564200000000, 0.0002598800000000, 0.0001730600000000 ] - [ 0.0000540200000000, -0.0002977800000000, -0.0000883700000000 ] - [ 0.0000021800000000, 0.0000272300000000, 0.0000598500000000 ] - [ 0.0000040600000000, 0.0001636700000000, -0.0000004500000000 ] - [ 0.0001967100000000, -0.0002725500000000, 0.0000117400000000 ] - [ 0.0000358100000000, 0.0001374000000000, -0.0000042900000000 ] - [ 0.0000130800000000, -0.0001552800000000, -0.0000019700000000 ] - [ -0.0000603600000000, -0.0000292800000000, -0.0000996800000000 ] - [ 0.0000573800000000, -0.0000120700000000, 0.0000073000000000 ] - [ 0.0000563500000000, -0.0000085300000000, -0.0000088500000000 ] - [ 0.0001175700000000, 0.0001139500000000, 0.0001030800000000 ] - [ 0.0001846200000000, 0.0007525400000000, -0.0003326600000000 ] - [ -0.0000712600000000, -0.0006948700000000, 0.0000773100000000 ] - [ -0.0000102500000000, 0.0006159300000000, 0.0000148300000000 ] - [ -0.0000210100000000, -0.0006429000000000, -0.0000216700000000 ]- atom: 11 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000037000000000, 0.0007054500000000, -0.0000163900000000 ] - [ -0.0003178100000000, -0.0006924700000000, -0.0001326700000000 ] - [ 0.0002213100000000, 0.0006990100000000, 0.0000233100000000 ] - [ -0.0004459000000000, -0.0005653000000000, 0.0002039500000000 ] - [ -0.0012209100000000, 0.0004518700000000, -0.0000475400000000 ] - [ 0.0002516900000000, -0.0006977100000000, -0.0000004700000000 ] - [ -0.0003587700000000, -0.0003920300000000, 0.0004331000000000 ] - [ 0.0004180600000000, 0.0001927300000000, 0.0003381800000000 ] - [ -0.0001124300000000, 0.0012424900000000, -0.0021045700000000 ] - [ -0.0003727100000000, 0.0001944200000000, -0.0004014700000000 ] - [ -0.1205912500000000, 0.0048741200000000, -0.0030186200000000 ] - [ -0.0002534200000000, -0.0000416900000000, -0.0002955300000000 ] - [ -0.0002021900000000, 0.0000680800000000, 0.0002981000000000 ] - [ 0.0001794500000000, -0.0000386800000000, 0.0002979900000000 ] - [ -0.0002526200000000, -0.0000400400000000, 0.0002956000000000 ] - [ -0.0060241500000000, 0.0039143300000000, 0.0011866600000000 ] - [ 0.0002403600000000, -0.0002110300000000, -0.0002245300000000 ] - [ -0.0001966700000000, 0.0000954400000000, -0.0003054500000000 ] - [ 0.0016932000000000, -0.0006261200000000, 0.0012128700000000 ] - [ 0.0000077700000000, 0.0001503400000000, 0.0004547300000000 ] - [ 0.0004028400000000, -0.0000669700000000, -0.0004914300000000 ] - [ -0.0000075400000000, 0.0001674400000000, -0.0004632500000000 ] - [ 0.0002956800000000, 0.0002842700000000, -0.0000001400000000 ] - [ -0.0066521600000000, 0.0046389900000000, -0.0010170600000000 ] - [ -0.0002591800000000, 0.0001517800000000, -0.0002023900000000 ] - [ 0.0002646200000000, -0.0002748300000000, -0.0000021300000000 ] - [ 0.0000275600000000, -0.0004621700000000, -0.0000003500000000 ] - [ 0.0003907900000000, 0.0001432500000000, -0.0001948600000000 ] - [ 0.0000372100000000, -0.0005950800000000, -0.0000321500000000 ] - [ 0.0000356200000000, 0.0004630500000000, -0.0000250600000000 ] - [ 0.0063969600000000, 0.0009442000000000, -0.0003057400000000 ] - [ -0.0004991200000000, 0.0001103500000000, 0.0003612500000000 ] - [ -0.0004554200000000, 0.0000528600000000, -0.0003219300000000 ] - [ 0.0005520600000000, 0.0000884700000000, -0.0003182700000000 ] - [ -0.0004830100000000, 0.0001242300000000, -0.0003390900000000 ] - [ 0.0005899600000000, 0.0000524500000000, -0.0001397800000000 ] - [ 0.0004306400000000, 0.0000835400000000, 0.0003964700000000 ] - [ -0.0004540500000000, 0.0002853100000000, 0.0001269200000000 ] - [ 0.0367819600000000, 0.0319642700000000, -0.0032683000000000 ] - [ -0.0003723900000000, 0.0001898200000000, 0.0004008500000000 ] - [ -0.0004257300000000, -0.0002115600000000, -0.0003982500000000 ] - [ 0.0003414500000000, 0.0001571400000000, -0.0004687600000000 ] - [ -0.0001026000000000, 0.0008750400000000, 0.0001872100000000 ] - [ 0.0000492100000000, -0.0007558000000000, 0.0000037600000000 ] - [ 0.0001957700000000, 0.0005277600000000, -0.0000054200000000 ] - [ -0.0002712200000000, -0.0006769100000000, -0.0000143000000000 ] - [ -0.0002495800000000, 0.0006956100000000, -0.0000008500000000 ] - [ 0.0041574300000000, -0.0083491100000000, -0.0036622700000000 ] - [ -0.0003709000000000, -0.0002184100000000, 0.0004379100000000 ] - [ 0.0003511400000000, 0.0002428500000000, 0.0004369500000000 ] - [ 0.0003765100000000, -0.0001933900000000, -0.0003990200000000 ] - [ 0.0041609500000000, 0.0004467600000000, 0.0017303000000000 ] - [ 0.0002541000000000, 0.0000420700000000, -0.0002936500000000 ] - [ 0.0035772200000000, -0.0027439700000000, 0.0001931200000000 ] - [ 0.0000932400000000, 0.0002117200000000, -0.0001807500000000 ] - [ 0.0003051300000000, -0.0000611600000000, 0.0003001100000000 ] - [ 0.0380332300000000, -0.0252602300000000, 0.0298944800000000 ] - [ 0.0002535800000000, 0.0000412600000000, 0.0002942800000000 ] - [ 0.0002560600000000, -0.0000993100000000, -0.0002951600000000 ] - [ -0.0002416500000000, 0.0000714300000000, -0.0003051700000000 ] - [ -0.0000272500000000, -0.0001710300000000, 0.0004588300000000 ] - [ -0.0000516500000000, 0.0004440000000000, 0.0004590100000000 ] - [ -0.0000368900000000, -0.0001515000000000, -0.0004516100000000 ] - [ -0.0000757700000000, -0.0003396900000000, -0.0001719000000000 ] - [ 0.0366251700000000, -0.0214364100000000, -0.0284122800000000 ] - [ -0.0002989100000000, -0.0002814700000000, 0.0000013200000000 ] - [ -0.0003085900000000, 0.0002413700000000, 0.0000137200000000 ] - [ 0.0002745800000000, -0.0001512400000000, 0.0001423500000000 ] - [ 0.0005784400000000, 0.0089551900000000, 0.0087922700000000 ] - [ -0.0000277800000000, 0.0004586600000000, -0.0000016300000000 ] - [ -0.0000381000000000, -0.0004901300000000, 0.0000318600000000 ] - [ 0.0001172200000000, 0.0004490400000000, 0.0000382600000000 ] - [ 0.0004842400000000, -0.0001244500000000, 0.0003557300000000 ] - [ -0.0002152000000000, -0.0002707600000000, 0.0002141500000000 ] - [ -0.0005005800000000, -0.0001360800000000, -0.0003958300000000 ] - [ 0.0005041100000000, 0.0002447600000000, -0.0004673400000000 ] - [ 0.0011132500000000, 0.0009000400000000, -0.0001540100000000 ] - [ 0.0004815000000000, -0.0001394700000000, -0.0003494500000000 ] - [ 0.0004651300000000, 0.0000513900000000, 0.0002803400000000 ] - [ -0.0004840500000000, -0.0001225200000000, 0.0003888700000000 ] - [ 0.0003750700000000, -0.0001957700000000, 0.0003994400000000 ] - [ -0.0000409900000000, 0.0006649200000000, 0.0000499500000000 ] - [ -0.0005669900000000, -0.0002041800000000, -0.0003569800000000 ] - [ 0.0004292500000000, 0.0001385500000000, -0.0003940900000000 ] - [ 0.0000185700000000, 0.0001471300000000, -0.0000003300000000 ] - [ -0.0000103500000000, -0.0002236900000000, 0.0001051500000000 ] - [ 0.0000910900000000, 0.0000711300000000, -0.0002318700000000 ] - [ -0.0000114900000000, -0.0001324600000000, 0.0000024800000000 ] - [ -0.0001903100000000, 0.0001101400000000, 0.0000321000000000 ] - [ 0.0000481900000000, 0.0000096900000000, -0.0000053800000000 ] - [ 0.0000463600000000, 0.0000064700000000, 0.0000050500000000 ] - [ 0.0006796800000000, -0.0008673400000000, -0.0003874400000000 ] - [ 0.0000276200000000, 0.0003004400000000, 0.0000017800000000 ] - [ 0.0000256400000000, -0.0001676800000000, 0.0000152200000000 ] - [ 0.0000094900000000, 0.0001994700000000, 0.0000018300000000 ] - [ 0.0002841100000000, -0.0001552400000000, -0.0001207400000000 ] - [ -0.0000574400000000, -0.0000211200000000, 0.0000129200000000 ] - [ -0.0001130900000000, 0.0000184200000000, -0.0000566300000000 ] - [ -0.0002819400000000, -0.0001075600000000, 0.0003515900000000 ] - [ -0.0000599900000000, -0.0000168900000000, -0.0000124500000000 ] - [ 0.0000433700000000, 0.0006544900000000, -0.0000099600000000 ] - [ 0.0000517400000000, -0.0005802000000000, 0.0000144100000000 ] - [ 0.0000559500000000, 0.0005865300000000, -0.0000109700000000 ] - [ 0.0001344800000000, -0.0005351400000000, 0.0000069200000000 ]- atom: 11 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000032200000000, 0.0007108300000000, 0.0000176800000000 ] - [ 0.0003198700000000, -0.0007245500000000, 0.0001365000000000 ] - [ 0.0002698000000000, 0.0006895400000000, -0.0000224800000000 ] - [ -0.0000482000000000, -0.0008205200000000, -0.0002046400000000 ] - [ 0.0007196300000000, 0.0009223400000000, 0.0000516200000000 ] - [ 0.0002393400000000, -0.0006903300000000, 0.0000009900000000 ] - [ -0.0003944600000000, 0.0000065300000000, 0.0003681900000000 ] - [ 0.0003311000000000, 0.0001980200000000, 0.0004658600000000 ] - [ 0.0008786500000000, -0.0016191900000000, 0.0013257100000000 ] - [ -0.0003763200000000, 0.0001973700000000, -0.0004022400000000 ] - [ 0.1212217200000000, -0.0021487500000000, 0.0024378500000000 ] - [ -0.0002499600000000, -0.0000612200000000, -0.0002927100000000 ] - [ -0.0003013000000000, 0.0000347500000000, 0.0002909500000000 ] - [ 0.0003251900000000, -0.0000636100000000, 0.0002906900000000 ] - [ -0.0002508600000000, -0.0000627700000000, 0.0002919800000000 ] - [ 0.0065416500000000, -0.0037766500000000, -0.0005484100000000 ] - [ 0.0002634800000000, 0.0001096400000000, -0.0003618700000000 ] - [ -0.0003083800000000, 0.0000026200000000, -0.0002811600000000 ] - [ -0.0017542400000000, 0.0002689700000000, -0.0003279800000000 ] - [ -0.0000083100000000, 0.0002004300000000, 0.0004414500000000 ] - [ -0.0004004900000000, -0.0002857800000000, -0.0004058700000000 ] - [ 0.0000074100000000, 0.0001831800000000, -0.0004334800000000 ] - [ 0.0002879100000000, 0.0002729400000000, 0.0000001700000000 ] - [ 0.0060271200000000, -0.0051536800000000, 0.0009850700000000 ] - [ -0.0003233600000000, 0.0004003700000000, 0.0001996500000000 ] - [ 0.0003198300000000, -0.0002836400000000, 0.0000020100000000 ] - [ 0.0000294500000000, -0.0004688900000000, -0.0000005100000000 ] - [ -0.0004450100000000, 0.0008004100000000, 0.0002004800000000 ] - [ -0.0000930200000000, -0.0003347800000000, 0.0000329900000000 ] - [ 0.0000204500000000, 0.0004678200000000, 0.0000244600000000 ] - [ -0.0055130700000000, -0.0012347000000000, 0.0010095000000000 ] - [ -0.0004736400000000, 0.0001186600000000, 0.0003343300000000 ] - [ -0.0005192600000000, -0.0002752400000000, -0.0003739200000000 ] - [ 0.0004204700000000, 0.0001410000000000, -0.0003777400000000 ] - [ -0.0004897500000000, 0.0001049000000000, -0.0003575800000000 ] - [ 0.0003788100000000, -0.0002799600000000, -0.0005518400000000 ] - [ 0.0005424200000000, 0.0001458400000000, 0.0002999700000000 ] - [ -0.0005260600000000, -0.0005286500000000, 0.0005676100000000 ] - [ -0.0371806500000000, -0.0337874100000000, 0.0041316700000000 ] - [ -0.0003765400000000, 0.0002020700000000, 0.0004035400000000 ] - [ -0.0003218000000000, -0.0001823200000000, -0.0004068700000000 ] - [ 0.0004077500000000, 0.0002350700000000, -0.0003349100000000 ] - [ 0.0001027900000000, 0.0005424500000000, -0.0001895400000000 ] - [ -0.0000492300000000, -0.0006607900000000, -0.0000041000000000 ] - [ 0.0002960600000000, 0.0008608500000000, 0.0000046500000000 ] - [ -0.0002199100000000, -0.0007116200000000, 0.0000133400000000 ] - [ -0.0002421700000000, 0.0006933700000000, 0.0000003000000000 ] - [ -0.0036518900000000, 0.0069933100000000, 0.0036608500000000 ] - [ -0.0003781200000000, -0.0001717700000000, 0.0003660700000000 ] - [ 0.0003975200000000, 0.0001488000000000, 0.0003670400000000 ] - [ 0.0003724400000000, -0.0001982000000000, -0.0004050700000000 ] - [ -0.0048794500000000, -0.0000875400000000, -0.0024561200000000 ] - [ 0.0002495500000000, 0.0000604200000000, -0.0002941000000000 ] - [ -0.0040514000000000, 0.0026341900000000, -0.0008070800000000 ] - [ -0.0005992700000000, -0.0001087900000000, 0.0007706900000000 ] - [ 0.0001985000000000, -0.0000394200000000, 0.0002870600000000 ] - [ -0.0380089700000000, 0.0246085900000000, -0.0284059000000000 ] - [ 0.0002500300000000, 0.0000611800000000, 0.0002943100000000 ] - [ 0.0002481500000000, -0.0000028600000000, -0.0002930800000000 ] - [ -0.0002622000000000, 0.0000303300000000, -0.0002824300000000 ] - [ 0.0000271000000000, -0.0001795200000000, 0.0004375900000000 ] - [ 0.0000478700000000, -0.0000981200000000, 0.0004348100000000 ] - [ 0.0000371600000000, -0.0001989500000000, -0.0004451100000000 ] - [ 0.0000842700000000, 0.0006884700000000, -0.0007224000000000 ] - [ -0.0354703000000000, 0.0213337400000000, 0.0273719900000000 ] - [ -0.0002855900000000, -0.0002764200000000, -0.0000015700000000 ] - [ -0.0002775900000000, 0.0003173900000000, -0.0000145500000000 ] - [ 0.0003083300000000, -0.0004060100000000, -0.0001420900000000 ] - [ -0.0005147300000000, -0.0098943100000000, -0.0088098900000000 ] - [ -0.0000286600000000, 0.0004726100000000, 0.0000026500000000 ] - [ -0.0000181500000000, -0.0004408800000000, -0.0000305200000000 ] - [ -0.0000601300000000, 0.0004820700000000, -0.0000396200000000 ] - [ 0.0004886000000000, -0.0001049500000000, 0.0003409600000000 ] - [ -0.0007563700000000, 0.0005010200000000, 0.0004775000000000 ] - [ -0.0004718400000000, -0.0000930200000000, -0.0003006900000000 ] - [ 0.0004703300000000, -0.0000096600000000, -0.0002305400000000 ] - [ -0.0020556000000000, -0.0006785800000000, -0.0005462200000000 ] - [ 0.0004911800000000, -0.0000903700000000, -0.0003461100000000 ] - [ 0.0005086100000000, 0.0001785300000000, 0.0004152600000000 ] - [ -0.0004889800000000, -0.0001064500000000, 0.0003073800000000 ] - [ 0.0003740500000000, -0.0001960700000000, 0.0004040900000000 ] - [ -0.0007109700000000, -0.0002698500000000, 0.0007490600000000 ] - [ -0.0001818500000000, -0.0001898900000000, -0.0004461700000000 ] - [ 0.0003202400000000, 0.0002507200000000, -0.0004078800000000 ] - [ -0.0000313600000000, 0.0001812400000000, -0.0000003200000000 ] - [ 0.0000211800000000, -0.0001063100000000, -0.0001047900000000 ] - [ -0.0000794500000000, 0.0002584600000000, 0.0002255400000000 ] - [ -0.0000007000000000, -0.0001951600000000, -0.0000023900000000 ] - [ 0.0001012800000000, -0.0001093600000000, -0.0000317800000000 ] - [ 0.0000403300000000, -0.0000102800000000, 0.0000052400000000 ] - [ 0.0000420600000000, -0.0000068900000000, -0.0000050100000000 ] - [ -0.0007831300000000, 0.0008865600000000, 0.0003943500000000 ] - [ -0.0000399300000000, 0.0000277400000000, -0.0000015900000000 ] - [ -0.0000122400000000, -0.0001606700000000, -0.0000148400000000 ] - [ 0.0000030800000000, 0.0001285200000000, -0.0000017800000000 ] - [ -0.0002966400000000, -0.0001719300000000, 0.0001185700000000 ] - [ -0.0000307600000000, 0.0000212700000000, -0.0000129300000000 ] - [ 0.0002051100000000, -0.0000198800000000, 0.0000610800000000 ] - [ 0.0003720900000000, 0.0001104600000000, -0.0003532000000000 ] - [ -0.0000282500000000, 0.0000172000000000, 0.0000125100000000 ] - [ -0.0000426000000000, 0.0005590200000000, 0.0000095700000000 ] - [ -0.0000512900000000, -0.0006333500000000, -0.0000139800000000 ] - [ -0.0000566900000000, 0.0006273000000000, 0.0000107600000000 ] - [ -0.0001356300000000, -0.0006785800000000, -0.0000065100000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001337100000000, 0.0006515400000000, -0.0000084300000000 ] - [ -0.0000556200000000, -0.0006777300000000, 0.0001621800000000 ] - [ 0.0002438600000000, 0.0007205900000000, 0.0000239800000000 ] - [ -0.0003119200000000, -0.0008139100000000, -0.0000648300000000 ] - [ -0.0005191600000000, 0.0001664800000000, -0.0004097500000000 ] - [ 0.0001974400000000, -0.0006855100000000, 0.0000009500000000 ] - [ -0.0006624800000000, 0.0003603200000000, 0.0001781700000000 ] - [ 0.0004445900000000, 0.0003467500000000, 0.0002720200000000 ] - [ -0.0004754800000000, 0.0007557100000000, -0.0024027800000000 ] - [ -0.0003858900000000, 0.0002058900000000, -0.0004100200000000 ] - [ 0.0043435500000000, -0.1102063500000000, 0.0019354000000000 ] - [ -0.0002422100000000, -0.0001098000000000, -0.0002923600000000 ] - [ -0.0002689800000000, -0.0000341800000000, 0.0003308200000000 ] - [ 0.0002392400000000, 0.0000037800000000, 0.0003122500000000 ] - [ -0.0002406500000000, -0.0001048100000000, 0.0002928600000000 ] - [ 0.0041092900000000, -0.0046611300000000, 0.0016378100000000 ] - [ 0.0004116000000000, 0.0001573400000000, -0.0004229800000000 ] - [ -0.0002992100000000, -0.0003249500000000, -0.0002236800000000 ] - [ -0.0008862300000000, 0.0017884000000000, -0.0003412500000000 ] - [ -0.0000537600000000, 0.0002188000000000, 0.0004118000000000 ] - [ 0.0001437900000000, 0.0001146600000000, -0.0005079600000000 ] - [ -0.0000764700000000, 0.0002231700000000, -0.0004021700000000 ] - [ 0.0002490000000000, 0.0002607900000000, -0.0000018000000000 ] - [ 0.0025047200000000, -0.0030065400000000, 0.0017493400000000 ] - [ -0.0004106100000000, 0.0006278700000000, 0.0001843900000000 ] - [ 0.0002868900000000, -0.0003233500000000, -0.0000092000000000 ] - [ 0.0000431600000000, -0.0005021500000000, -0.0000002500000000 ] - [ 0.0016378100000000, 0.0011735000000000, -0.0000489800000000 ] - [ 0.0001905200000000, -0.0003178400000000, -0.0000410500000000 ] - [ 0.0000093700000000, 0.0004317000000000, -0.0000267300000000 ] - [ -0.0020832800000000, -0.0056911300000000, 0.0015537800000000 ] - [ -0.0005023600000000, 0.0000562300000000, 0.0003373200000000 ] - [ -0.0005256500000000, -0.0002003700000000, -0.0002764300000000 ] - [ 0.0005226700000000, 0.0000845400000000, -0.0002767300000000 ] - [ -0.0004982800000000, 0.0000636400000000, -0.0003352100000000 ] - [ 0.0006935500000000, -0.0007311500000000, -0.0006776400000000 ] - [ 0.0003959800000000, 0.0000585000000000, 0.0003542000000000 ] - [ -0.0011992500000000, -0.0011389400000000, 0.0006829400000000 ] - [ 0.0332987600000000, 0.0479452300000000, -0.0018697100000000 ] - [ -0.0003847200000000, 0.0002054600000000, 0.0004106100000000 ] - [ -0.0003566200000000, -0.0002195100000000, -0.0004358000000000 ] - [ 0.0003690800000000, 0.0001671900000000, -0.0003128900000000 ] - [ -0.0001907700000000, 0.0004862200000000, -0.0001024200000000 ] - [ -0.0001630000000000, -0.0006195300000000, -0.0000017500000000 ] - [ 0.0002038700000000, 0.0007139400000000, 0.0002530300000000 ] - [ -0.0003790700000000, -0.0007044000000000, -0.0000668500000000 ] - [ -0.0002166100000000, 0.0006792300000000, 0.0000006600000000 ] - [ 0.0009074100000000, 0.0088338400000000, 0.0071708700000000 ] - [ -0.0003650900000000, -0.0002196800000000, 0.0003838400000000 ] - [ 0.0003727300000000, 0.0001929300000000, 0.0004113900000000 ] - [ 0.0003829300000000, -0.0002044200000000, -0.0004082100000000 ] - [ 0.0021698300000000, -0.0027604200000000, 0.0043825600000000 ] - [ 0.0002429100000000, 0.0001074200000000, -0.0002855800000000 ] - [ -0.0029449900000000, 0.0014283600000000, -0.0001759300000000 ] - [ -0.0004130200000000, -0.0000491200000000, 0.0004454100000000 ] - [ 0.0002630300000000, 0.0001202300000000, 0.0002120800000000 ] - [ -0.0250860000000000, 0.0306498100000000, -0.0292141300000000 ] - [ 0.0002421300000000, 0.0001118600000000, 0.0002857600000000 ] - [ 0.0003006300000000, -0.0000017800000000, -0.0002824100000000 ] - [ -0.0002737700000000, -0.0001144800000000, -0.0003135300000000 ] - [ 0.0000816800000000, -0.0002018400000000, 0.0004107800000000 ] - [ 0.0001778700000000, 0.0001285900000000, 0.0005253100000000 ] - [ 0.0000874900000000, -0.0002148100000000, -0.0004149600000000 ] - [ 0.0005584100000000, -0.0005000400000000, -0.0003016400000000 ] - [ -0.0114435100000000, 0.0189374000000000, 0.0114880000000000 ] - [ -0.0002651800000000, -0.0002601700000000, 0.0000018600000000 ] - [ -0.0004199800000000, 0.0002857200000000, 0.0000001900000000 ] - [ 0.0005158600000000, -0.0003318600000000, -0.0000710000000000 ] - [ -0.0036253400000000, 0.0121637700000000, 0.0046659000000000 ] - [ -0.0000328600000000, 0.0004921300000000, -0.0000016300000000 ] - [ -0.0000054800000000, -0.0003462800000000, 0.0000682300000000 ] - [ -0.0002212500000000, 0.0005584000000000, -0.0000411200000000 ] - [ 0.0005042400000000, -0.0000609000000000, 0.0003399400000000 ] - [ -0.0005383600000000, 0.0003746100000000, 0.0002270100000000 ] - [ -0.0005076900000000, -0.0001359000000000, -0.0002913600000000 ] - [ 0.0006250200000000, 0.0004653900000000, -0.0005101800000000 ] - [ 0.0007621400000000, 0.0015717200000000, 0.0000746300000000 ] - [ 0.0004971700000000, -0.0000578800000000, -0.0003370800000000 ] - [ 0.0004699700000000, 0.0002016900000000, 0.0003247100000000 ] - [ -0.0005036200000000, -0.0001024000000000, 0.0003172700000000 ] - [ 0.0003842000000000, -0.0002021200000000, 0.0004065200000000 ] - [ -0.0007835900000000, 0.0003018300000000, 0.0001674100000000 ] - [ -0.0002652300000000, -0.0001737700000000, -0.0003886300000000 ] - [ 0.0004194600000000, 0.0000435700000000, -0.0002989800000000 ] - [ 0.0000162600000000, 0.0002294600000000, -0.0000455200000000 ] - [ -0.0003870900000000, -0.0002835000000000, 0.0000932900000000 ] - [ 0.0001573800000000, 0.0002993200000000, -0.0001334200000000 ] - [ -0.0000506400000000, -0.0000802800000000, 0.0000013700000000 ] - [ -0.0002262200000000, -0.0001613100000000, -0.0000730500000000 ] - [ 0.0000335600000000, -0.0001158300000000, 0.0000030000000000 ] - [ 0.0000266900000000, -0.0000933400000000, -0.0000133500000000 ] - [ -0.0018876200000000, 0.0018442000000000, 0.0005403700000000 ] - [ 0.0000271000000000, 0.0000408200000000, 0.0000116500000000 ] - [ 0.0000193900000000, -0.0002270200000000, 0.0000070300000000 ] - [ 0.0000537600000000, 0.0001221700000000, -0.0000009700000000 ] - [ -0.0002357500000000, -0.0006172900000000, -0.0001756900000000 ] - [ 0.0000125100000000, 0.0000718400000000, 0.0000381600000000 ] - [ 0.0003770500000000, -0.0001043300000000, -0.0002905600000000 ] - [ 0.0003839400000000, 0.0002955000000000, -0.0000159100000000 ] - [ 0.0000133100000000, 0.0000777100000000, -0.0000347700000000 ] - [ 0.0000736800000000, 0.0007566100000000, -0.0000331100000000 ] - [ 0.0001545800000000, -0.0005090300000000, 0.0000156900000000 ] - [ -0.0001308700000000, 0.0005984900000000, -0.0000092800000000 ] - [ 0.0000146500000000, -0.0007698300000000, 0.0000268900000000 ]- atom: 11 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001322200000000, 0.0007637400000000, 0.0000086100000000 ] - [ 0.0000568700000000, -0.0007485400000000, -0.0001723500000000 ] - [ 0.0002472300000000, 0.0006672900000000, -0.0000228600000000 ] - [ -0.0001767000000000, -0.0005899300000000, 0.0000587800000000 ] - [ 0.0000128900000000, 0.0012132600000000, 0.0003895300000000 ] - [ 0.0002922600000000, -0.0007021600000000, -0.0000004200000000 ] - [ -0.0000895300000000, -0.0007509300000000, 0.0006262400000000 ] - [ 0.0003018200000000, 0.0000441700000000, 0.0005328000000000 ] - [ 0.0012295200000000, -0.0011662300000000, 0.0016076400000000 ] - [ -0.0003634600000000, 0.0001859900000000, -0.0003932800000000 ] - [ -0.0026717500000000, 0.1111870200000000, -0.0025908600000000 ] - [ -0.0002615400000000, 0.0000068800000000, -0.0002961800000000 ] - [ -0.0002354400000000, 0.0001358500000000, 0.0002575000000000 ] - [ 0.0002638300000000, -0.0001057100000000, 0.0002754300000000 ] - [ -0.0002631700000000, 0.0000019400000000, 0.0002949600000000 ] - [ -0.0035813600000000, 0.0047517200000000, -0.0010339100000000 ] - [ 0.0000905400000000, -0.0002561800000000, -0.0001651300000000 ] - [ -0.0002061700000000, 0.0004250900000000, -0.0003653100000000 ] - [ 0.0008822400000000, -0.0021366500000000, 0.0012204900000000 ] - [ 0.0000534100000000, 0.0001314000000000, 0.0004852600000000 ] - [ -0.0001446700000000, -0.0004739000000000, -0.0003874800000000 ] - [ 0.0000758600000000, 0.0001272900000000, -0.0004954900000000 ] - [ 0.0003341300000000, 0.0002972800000000, 0.0000018500000000 ] - [ -0.0030832500000000, 0.0024165900000000, -0.0017678700000000 ] - [ -0.0001791900000000, -0.0000512800000000, -0.0001776300000000 ] - [ 0.0002975600000000, -0.0002356600000000, 0.0000092800000000 ] - [ 0.0000127700000000, -0.0004292600000000, -0.0000006200000000 ] - [ -0.0016626200000000, -0.0002552800000000, 0.0000304900000000 ] - [ -0.0002327500000000, -0.0006150000000000, 0.0000412200000000 ] - [ 0.0000456800000000, 0.0004992300000000, 0.0000259000000000 ] - [ 0.0030274700000000, 0.0054849900000000, -0.0008724400000000 ] - [ -0.0004703000000000, 0.0001733200000000, 0.0003582800000000 ] - [ -0.0004468800000000, -0.0000308300000000, -0.0004147300000000 ] - [ 0.0004499000000000, 0.0001445100000000, -0.0004195800000000 ] - [ -0.0004747500000000, 0.0001656100000000, -0.0003616300000000 ] - [ 0.0002676400000000, 0.0005125500000000, 0.0000066800000000 ] - [ 0.0005776700000000, 0.0001713200000000, 0.0003406700000000 ] - [ 0.0002250100000000, 0.0009128000000000, 0.0000166800000000 ] - [ -0.0338951700000000, -0.0493461300000000, 0.0027475200000000 ] - [ -0.0003646500000000, 0.0001866000000000, 0.0003934800000000 ] - [ -0.0003919500000000, -0.0001725100000000, -0.0003686600000000 ] - [ 0.0003794300000000, 0.0002243400000000, -0.0004903600000000 ] - [ 0.0001923100000000, 0.0009292100000000, 0.0001034000000000 ] - [ 0.0001613400000000, -0.0007958500000000, 0.0000011700000000 ] - [ 0.0002875700000000, 0.0006773400000000, -0.0002512400000000 ] - [ -0.0001115900000000, -0.0006843000000000, 0.0000654500000000 ] - [ -0.0002737400000000, 0.0007091300000000, -0.0000012300000000 ] - [ -0.0004403100000000, -0.0102907500000000, -0.0072271500000000 ] - [ -0.0003842800000000, -0.0001741200000000, 0.0004201000000000 ] - [ 0.0003762800000000, 0.0001980800000000, 0.0003917400000000 ] - [ 0.0003662400000000, -0.0001875500000000, -0.0003955800000000 ] - [ -0.0029277000000000, 0.0031635300000000, -0.0052111400000000 ] - [ 0.0002612700000000, -0.0000049900000000, -0.0003024000000000 ] - [ 0.0024330300000000, -0.0015190200000000, -0.0004278600000000 ] - [ -0.0000924000000000, 0.0001488500000000, 0.0001456600000000 ] - [ 0.0002408500000000, -0.0002219100000000, 0.0003762300000000 ] - [ 0.0247769000000000, -0.0306110600000000, 0.0301507800000000 ] - [ 0.0002620100000000, -0.0000094800000000, 0.0003030800000000 ] - [ 0.0002038200000000, -0.0000998800000000, -0.0003060000000000 ] - [ -0.0002327200000000, 0.0002148800000000, -0.0002766400000000 ] - [ -0.0000813500000000, -0.0001498100000000, 0.0004853900000000 ] - [ -0.0001773700000000, 0.0002204500000000, 0.0003709100000000 ] - [ -0.0000864500000000, -0.0001367000000000, -0.0004812500000000 ] - [ -0.0005556100000000, 0.0008526600000000, -0.0005980000000000 ] - [ 0.0121481100000000, -0.0181568500000000, -0.0116487300000000 ] - [ -0.0003188300000000, -0.0002986200000000, -0.0000021000000000 ] - [ -0.0001642800000000, 0.0002733900000000, 0.0000002600000000 ] - [ 0.0000690300000000, -0.0002295800000000, 0.0000683500000000 ] - [ 0.0036366300000000, -0.0132443000000000, -0.0047650300000000 ] - [ -0.0000225400000000, 0.0004391500000000, 0.0000026600000000 ] - [ -0.0000495400000000, -0.0005839800000000, -0.0000671300000000 ] - [ 0.0002763600000000, 0.0003703700000000, 0.0000406000000000 ] - [ 0.0004691400000000, -0.0001684100000000, 0.0003566000000000 ] - [ -0.0004363900000000, -0.0001380400000000, 0.0004693700000000 ] - [ -0.0004662600000000, -0.0000956900000000, -0.0004037100000000 ] - [ 0.0003471000000000, -0.0002329300000000, -0.0001869900000000 ] - [ -0.0017366500000000, -0.0013392300000000, -0.0007568000000000 ] - [ 0.0004760900000000, -0.0001718100000000, -0.0003583600000000 ] - [ 0.0005037000000000, 0.0000289800000000, 0.0003728400000000 ] - [ -0.0004695600000000, -0.0001286100000000, 0.0003781400000000 ] - [ 0.0003651400000000, -0.0001900500000000, 0.0003966600000000 ] - [ 0.0000252800000000, 0.0000817100000000, 0.0006442400000000 ] - [ -0.0004846000000000, -0.0002223900000000, -0.0004146000000000 ] - [ 0.0003297800000000, 0.0003479200000000, -0.0005039000000000 ] - [ -0.0000289700000000, 0.0000988000000000, 0.0000452300000000 ] - [ 0.0003995400000000, -0.0000404700000000, -0.0000941600000000 ] - [ -0.0001431000000000, 0.0000343000000000, 0.0001349700000000 ] - [ 0.0000387100000000, -0.0002473700000000, -0.0000015100000000 ] - [ 0.0001348800000000, 0.0001600000000000, 0.0000720300000000 ] - [ 0.0000548200000000, 0.0001149100000000, -0.0000029500000000 ] - [ 0.0000616400000000, 0.0000927100000000, 0.0000132300000000 ] - [ 0.0017520600000000, -0.0018110400000000, -0.0005224000000000 ] - [ -0.0000379600000000, 0.0002860700000000, -0.0000119800000000 ] - [ -0.0000073000000000, -0.0001018900000000, -0.0000067500000000 ] - [ -0.0000414100000000, 0.0002050700000000, 0.0000010100000000 ] - [ 0.0002186200000000, 0.0002862500000000, 0.0001785500000000 ] - [ -0.0001012500000000, -0.0000711800000000, -0.0000380700000000 ] - [ -0.0002847100000000, 0.0001067500000000, 0.0002930500000000 ] - [ -0.0002951800000000, -0.0002922200000000, 0.0000142400000000 ] - [ -0.0001020700000000, -0.0000769800000000, 0.0000347100000000 ] - [ -0.0000730500000000, 0.0004575400000000, 0.0000331200000000 ] - [ -0.0001528800000000, -0.0007046600000000, -0.0000149900000000 ] - [ 0.0001302300000000, 0.0006138800000000, 0.0000089000000000 ] - [ -0.0000146300000000, -0.0004448100000000, -0.0000265100000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000324200000000, 0.0006524100000000, 0.0000328700000000 ] - [ -0.0002089800000000, -0.0006103500000000, 0.0000293900000000 ] - [ 0.0001860300000000, 0.0007046000000000, -0.0000203000000000 ] - [ -0.0001162000000000, -0.0009670900000000, -0.0002150300000000 ] - [ -0.0002112500000000, 0.0007743700000000, -0.0007857400000000 ] - [ 0.0002156600000000, -0.0007007300000000, -0.0000014900000000 ] - [ -0.0001867300000000, -0.0003472600000000, 0.0004405500000000 ] - [ 0.0004160100000000, 0.0001635800000000, 0.0003701300000000 ] - [ -0.0001813800000000, -0.0002922400000000, -0.0006433500000000 ] - [ -0.0003663400000000, 0.0002038500000000, -0.0004005900000000 ] - [ -0.0039541200000000, 0.0032044000000000, -0.1206450400000000 ] - [ -0.0002505400000000, -0.0000531400000000, -0.0003037900000000 ] - [ -0.0002484300000000, 0.0000142600000000, 0.0003009100000000 ] - [ 0.0002480400000000, -0.0000331200000000, 0.0003292200000000 ] - [ -0.0002501700000000, -0.0000522000000000, 0.0003008100000000 ] - [ -0.0006097600000000, -0.0012851700000000, 0.0075237300000000 ] - [ 0.0003219000000000, 0.0000789100000000, -0.0002538500000000 ] - [ -0.0002399900000000, 0.0001209200000000, -0.0003142300000000 ] - [ 0.0005384200000000, -0.0008291000000000, 0.0004134900000000 ] - [ -0.0000518900000000, 0.0002300100000000, 0.0004284500000000 ] - [ -0.0001436300000000, -0.0002248500000000, -0.0007327200000000 ] - [ -0.0000072800000000, 0.0002071900000000, -0.0004435800000000 ] - [ 0.0002748000000000, 0.0002822200000000, 0.0000011800000000 ] - [ 0.0013967600000000, -0.0022087200000000, 0.0067117500000000 ] - [ -0.0003227600000000, 0.0002623500000000, 0.0000523000000000 ] - [ 0.0002315700000000, -0.0002783700000000, 0.0000023700000000 ] - [ 0.0000414300000000, -0.0004777900000000, 0.0000008400000000 ] - [ 0.0001110900000000, -0.0006015300000000, 0.0008348900000000 ] - [ 0.0000203900000000, -0.0004106200000000, -0.0000779600000000 ] - [ 0.0000436100000000, 0.0004976700000000, 0.0000249100000000 ] - [ 0.0039521200000000, 0.0018001800000000, 0.0005322700000000 ] - [ -0.0004986800000000, 0.0000617700000000, 0.0003435900000000 ] - [ -0.0005041300000000, -0.0001581700000000, -0.0003901000000000 ] - [ 0.0004944700000000, 0.0001223500000000, -0.0002984500000000 ] - [ -0.0004818300000000, 0.0000900400000000, -0.0003281900000000 ] - [ 0.0002452100000000, -0.0008836300000000, 0.0003464500000000 ] - [ 0.0004638700000000, 0.0000746700000000, 0.0003316000000000 ] - [ -0.0005102100000000, 0.0003155600000000, -0.0001154800000000 ] - [ -0.0050407600000000, -0.0031462600000000, 0.0156374600000000 ] - [ -0.0003609600000000, 0.0002052800000000, 0.0004038100000000 ] - [ -0.0003755400000000, -0.0001554600000000, -0.0003843800000000 ] - [ 0.0003634000000000, 0.0002572100000000, -0.0003780700000000 ] - [ -0.0000491800000000, 0.0008168200000000, -0.0000209700000000 ] - [ -0.0000515000000000, -0.0006499600000000, 0.0000010400000000 ] - [ 0.0003139800000000, 0.0006209500000000, -0.0000352100000000 ] - [ -0.0002951600000000, -0.0007040900000000, 0.0000145600000000 ] - [ -0.0002657500000000, 0.0006910900000000, 0.0000010900000000 ] - [ -0.0018128700000000, 0.0078993700000000, 0.0021277900000000 ] - [ -0.0003768300000000, -0.0001775700000000, 0.0003796700000000 ] - [ 0.0003818300000000, 0.0001921300000000, 0.0003865300000000 ] - [ 0.0003704600000000, -0.0001965100000000, -0.0004017400000000 ] - [ 0.0014798000000000, 0.0034595400000000, -0.0028058900000000 ] - [ 0.0002522700000000, 0.0000594300000000, -0.0002855600000000 ] - [ -0.0007520200000000, -0.0001802100000000, 0.0039451600000000 ] - [ -0.0007283600000000, -0.0000987800000000, 0.0008840600000000 ] - [ 0.0002455700000000, -0.0001334300000000, 0.0002953800000000 ] - [ 0.0295335800000000, -0.0301847900000000, 0.0493084200000000 ] - [ 0.0002520600000000, 0.0000596500000000, 0.0002890900000000 ] - [ 0.0002511300000000, -0.0000629400000000, -0.0002664800000000 ] - [ -0.0002403500000000, 0.0000325800000000, -0.0003590900000000 ] - [ 0.0000331500000000, -0.0001777300000000, 0.0003893600000000 ] - [ -0.0000976400000000, 0.0001595600000000, 0.0003717200000000 ] - [ 0.0000432000000000, -0.0002037200000000, -0.0004134100000000 ] - [ -0.0004305500000000, 0.0003900900000000, -0.0005277200000000 ] - [ -0.0222131200000000, 0.0209986100000000, 0.0414160400000000 ] - [ -0.0003074200000000, -0.0002745900000000, -0.0000010500000000 ] - [ -0.0002916700000000, 0.0002688700000000, 0.0000221500000000 ] - [ 0.0003293000000000, -0.0003246500000000, -0.0000940800000000 ] - [ 0.0005781200000000, 0.0010349800000000, -0.0028226500000000 ] - [ -0.0000192900000000, 0.0004551100000000, -0.0000019300000000 ] - [ -0.0000041500000000, -0.0004355100000000, -0.0000167400000000 ] - [ -0.0001005100000000, 0.0004939300000000, -0.0000111200000000 ] - [ 0.0005047000000000, -0.0000840100000000, 0.0003450900000000 ] - [ -0.0003042600000000, 0.0001184700000000, 0.0001399800000000 ] - [ -0.0004293500000000, -0.0000954300000000, -0.0003352900000000 ] - [ 0.0004224600000000, -0.0001128000000000, -0.0002606900000000 ] - [ -0.0004404500000000, -0.0004908900000000, -0.0003321700000000 ] - [ 0.0005042300000000, -0.0000772900000000, -0.0003466300000000 ] - [ 0.0004807500000000, 0.0001155900000000, 0.0003482900000000 ] - [ -0.0005070800000000, -0.0001142400000000, 0.0003501000000000 ] - [ 0.0003718400000000, -0.0001932300000000, 0.0003972100000000 ] - [ -0.0005660300000000, 0.0007173900000000, -0.0000282800000000 ] - [ -0.0002716200000000, -0.0002803300000000, -0.0003520000000000 ] - [ 0.0003218100000000, 0.0002939600000000, -0.0004358600000000 ] - [ 0.0000667900000000, 0.0001702600000000, 0.0000444700000000 ] - [ -0.0001240500000000, -0.0000808400000000, 0.0000585000000000 ] - [ -0.0000803700000000, 0.0000236900000000, -0.0003498700000000 ] - [ 0.0000254100000000, -0.0001414000000000, -0.0000017300000000 ] - [ -0.0001278800000000, -0.0000732700000000, 0.0000266100000000 ] - [ 0.0000929300000000, -0.0000175500000000, -0.0000059900000000 ] - [ 0.0000899700000000, -0.0000204100000000, 0.0000052700000000 ] - [ -0.0002662100000000, 0.0000153800000000, 0.0003125000000000 ] - [ 0.0000459300000000, 0.0002300700000000, -0.0000142200000000 ] - [ -0.0000197000000000, -0.0001787500000000, -0.0000175500000000 ] - [ 0.0000407800000000, 0.0001760500000000, -0.0000005000000000 ] - [ -0.0006398500000000, -0.0006203600000000, 0.0000112500000000 ] - [ -0.0000228800000000, -0.0000013700000000, 0.0000259800000000 ] - [ 0.0001082100000000, 0.0000182100000000, 0.0000299800000000 ] - [ 0.0001901500000000, 0.0002516300000000, -0.0000354800000000 ] - [ -0.0000213300000000, -0.0000084400000000, -0.0000299900000000 ] - [ -0.0000254500000000, 0.0006552800000000, 0.0000321300000000 ] - [ -0.0000038700000000, -0.0005728800000000, -0.0000247700000000 ] - [ -0.0000411400000000, 0.0006138300000000, 0.0000052000000000 ] - [ 0.0001218500000000, -0.0006725400000000, 0.0000094200000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000321900000000, 0.0007641500000000, -0.0000317600000000 ] - [ 0.0002094900000000, -0.0008087500000000, -0.0000288200000000 ] - [ 0.0003042100000000, 0.0006843900000000, 0.0000211900000000 ] - [ -0.0003762300000000, -0.0004161900000000, 0.0002179800000000 ] - [ -0.0002619100000000, 0.0006267500000000, 0.0007959000000000 ] - [ 0.0002746400000000, -0.0006875500000000, 0.0000020300000000 ] - [ -0.0005632500000000, -0.0000417700000000, 0.0003619600000000 ] - [ 0.0003328200000000, 0.0002277000000000, 0.0004336800000000 ] - [ 0.0009393500000000, -0.0001067100000000, -0.0001700000000000 ] - [ -0.0003826800000000, 0.0001881600000000, -0.0004031600000000 ] - [ 0.0015017100000000, -0.0013217300000000, 0.1201098900000000 ] - [ -0.0002532400000000, -0.0000495300000000, -0.0002845700000000 ] - [ -0.0002553900000000, 0.0000878100000000, 0.0002874300000000 ] - [ 0.0002551200000000, -0.0000702100000000, 0.0002593400000000 ] - [ -0.0002536600000000, -0.0000503900000000, 0.0002869100000000 ] - [ 0.0011253100000000, 0.0013869800000000, -0.0070040400000000 ] - [ 0.0001843400000000, -0.0001792200000000, -0.0003375300000000 ] - [ -0.0002642100000000, -0.0000204400000000, -0.0002734700000000 ] - [ -0.0005316300000000, 0.0004836200000000, 0.0004938800000000 ] - [ 0.0000517300000000, 0.0001206600000000, 0.0004686200000000 ] - [ 0.0001504900000000, -0.0001193900000000, -0.0001588300000000 ] - [ 0.0000070600000000, 0.0001434800000000, -0.0004541300000000 ] - [ 0.0003087600000000, 0.0002762900000000, -0.0000011400000000 ] - [ -0.0019109200000000, 0.0016073500000000, -0.0066058200000000 ] - [ -0.0002589000000000, 0.0002941400000000, -0.0000519300000000 ] - [ 0.0003518000000000, -0.0002809300000000, -0.0000025300000000 ] - [ 0.0000147600000000, -0.0004537000000000, -0.0000017100000000 ] - [ -0.0001711700000000, 0.0015211400000000, -0.0008246200000000 ] - [ -0.0000769500000000, -0.0005208800000000, 0.0000801700000000 ] - [ 0.0000116000000000, 0.0004342600000000, -0.0000254600000000 ] - [ -0.0029466800000000, -0.0020488200000000, 0.0001743000000000 ] - [ -0.0004743300000000, 0.0001670000000000, 0.0003523000000000 ] - [ -0.0004706100000000, -0.0000688800000000, -0.0003079300000000 ] - [ 0.0004790400000000, 0.0001065400000000, -0.0003968100000000 ] - [ -0.0004908900000000, 0.0001391000000000, -0.0003683400000000 ] - [ 0.0007383200000000, 0.0006534900000000, -0.0010362200000000 ] - [ 0.0005089200000000, 0.0001546100000000, 0.0003646900000000 ] - [ -0.0004680300000000, -0.0005486300000000, 0.0008114000000000 ] - [ 0.0059766800000000, 0.0028353900000000, -0.0148816300000000 ] - [ -0.0003878800000000, 0.0001867200000000, 0.0004005900000000 ] - [ -0.0003726800000000, -0.0002364100000000, -0.0004195200000000 ] - [ 0.0003856200000000, 0.0001351300000000, -0.0004263100000000 ] - [ 0.0000478600000000, 0.0005970200000000, 0.0000191400000000 ] - [ 0.0000516200000000, -0.0007671900000000, -0.0000011900000000 ] - [ 0.0001766100000000, 0.0007719900000000, 0.0000367600000000 ] - [ -0.0001970400000000, -0.0006846400000000, -0.0000158100000000 ] - [ -0.0002258900000000, 0.0006980800000000, -0.0000016100000000 ] - [ 0.0023796600000000, -0.0092827500000000, -0.0021215700000000 ] - [ -0.0003723000000000, -0.0002143500000000, 0.0004232000000000 ] - [ 0.0003674700000000, 0.0001994900000000, 0.0004170200000000 ] - [ 0.0003785100000000, -0.0001949200000000, -0.0004021500000000 ] - [ -0.0022221100000000, -0.0030623200000000, 0.0019947500000000 ] - [ 0.0002517700000000, 0.0000428200000000, -0.0003022400000000 ] - [ 0.0002481400000000, 0.0000717100000000, -0.0045230500000000 ] - [ 0.0002230600000000, 0.0002012400000000, -0.0002987500000000 ] - [ 0.0002585000000000, 0.0000304700000000, 0.0002922300000000 ] - [ -0.0287749800000000, 0.0291902000000000, -0.0474361900000000 ] - [ 0.0002519600000000, 0.0000424800000000, 0.0002995200000000 ] - [ 0.0002531100000000, -0.0000396300000000, -0.0003214000000000 ] - [ -0.0002630300000000, 0.0000697400000000, -0.0002272600000000 ] - [ -0.0000336100000000, -0.0001724000000000, 0.0005075400000000 ] - [ 0.0000973500000000, 0.0001893000000000, 0.0005270400000000 ] - [ -0.0000433300000000, -0.0001461700000000, -0.0004833900000000 ] - [ 0.0004341300000000, -0.0000360200000000, -0.0003720000000000 ] - [ 0.0241654100000000, -0.0213487200000000, -0.0428000200000000 ] - [ -0.0002774200000000, -0.0002844100000000, 0.0000008500000000 ] - [ -0.0002939700000000, 0.0002896800000000, -0.0000221400000000 ] - [ 0.0002549500000000, -0.0002360600000000, 0.0000929200000000 ] - [ -0.0005943700000000, -0.0019534800000000, 0.0028351400000000 ] - [ -0.0000358200000000, 0.0004764100000000, 0.0000028400000000 ] - [ -0.0000510900000000, -0.0004953300000000, 0.0000181900000000 ] - [ 0.0001539900000000, 0.0004375400000000, 0.0000094200000000 ] - [ 0.0004683600000000, -0.0001458900000000, 0.0003516600000000 ] - [ -0.0006683200000000, 0.0001098500000000, 0.0005554300000000 ] - [ -0.0005432900000000, -0.0001343700000000, -0.0003612600000000 ] - [ 0.0005489300000000, 0.0003417300000000, -0.0004354100000000 ] - [ -0.0005394600000000, 0.0007155700000000, -0.0003523400000000 ] - [ 0.0004689300000000, -0.0001530500000000, -0.0003490000000000 ] - [ 0.0004921300000000, 0.0001141200000000, 0.0003484500000000 ] - [ -0.0004650500000000, -0.0001153500000000, 0.0003458100000000 ] - [ 0.0003772800000000, -0.0001984900000000, 0.0004061300000000 ] - [ -0.0002067000000000, -0.0003396500000000, 0.0008209100000000 ] - [ -0.0004765400000000, -0.0001096400000000, -0.0004514500000000 ] - [ 0.0004272000000000, 0.0000988000000000, -0.0003676900000000 ] - [ -0.0000785600000000, 0.0001579700000000, -0.0000451100000000 ] - [ 0.0001368300000000, -0.0002453500000000, -0.0000575900000000 ] - [ 0.0000925500000000, 0.0003039000000000, 0.0003451600000000 ] - [ -0.0000372500000000, -0.0001860200000000, 0.0000018300000000 ] - [ 0.0000383600000000, 0.0000721200000000, -0.0000237200000000 ] - [ -0.0000038300000000, 0.0000170300000000, 0.0000057300000000 ] - [ -0.0000008800000000, 0.0000200200000000, -0.0000050700000000 ] - [ 0.0001815900000000, -0.0000201100000000, -0.0003136700000000 ] - [ -0.0000582100000000, 0.0000994800000000, 0.0000141000000000 ] - [ 0.0000332000000000, -0.0001493000000000, 0.0000175500000000 ] - [ -0.0000278900000000, 0.0001525000000000, 0.0000004500000000 ] - [ 0.0006250600000000, 0.0002946300000000, -0.0000120800000000 ] - [ -0.0000649600000000, 0.0000011000000000, -0.0000259300000000 ] - [ -0.0000181900000000, -0.0000208300000000, -0.0000294100000000 ] - [ -0.0000991900000000, -0.0002516000000000, 0.0000346000000000 ] - [ -0.0000664800000000, 0.0000082100000000, 0.0000299500000000 ] - [ 0.0000255700000000, 0.0005591000000000, -0.0000325600000000 ] - [ 0.0000039800000000, -0.0006406900000000, 0.0000252100000000 ] - [ 0.0000407000000000, 0.0006001700000000, -0.0000056400000000 ] - [ -0.0001233500000000, -0.0005404500000000, -0.0000087100000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003883200000000, 0.0007066500000000, 0.0000016200000000 ] - [ 0.0113380300000000, -0.0005322200000000, 0.0001390600000000 ] - [ 0.0001177000000000, 0.0007413200000000, 0.0000123600000000 ] - [ -0.0003103300000000, -0.0006919300000000, -0.0000122200000000 ] - [ -0.0003732800000000, 0.0006465000000000, -0.0000116800000000 ] - [ 0.0001810400000000, -0.0006963300000000, 0.0000120000000000 ] - [ 0.0066836000000000, -0.0026256700000000, -0.0002204300000000 ] - [ 0.0003673600000000, 0.0002238000000000, 0.0004269800000000 ] - [ 0.0000245900000000, 0.0003483800000000, 0.0007052900000000 ] - [ -0.0003874100000000, 0.0001652500000000, -0.0004167300000000 ] - [ 0.0020010400000000, -0.0008312000000000, 0.0002456700000000 ] - [ -0.0002437000000000, -0.0001052100000000, -0.0002421800000000 ] - [ 0.0001508000000000, -0.0000915100000000, 0.0001466000000000 ] - [ 0.0002443200000000, 0.0000251000000000, 0.0003009900000000 ] - [ -0.0002593100000000, -0.0001276200000000, 0.0002865000000000 ] - [ 0.0006525400000000, 0.0001970900000000, 0.0004406400000000 ] - [ 0.0002598200000000, 0.0000023400000000, -0.0003457600000000 ] - [ 0.0014464500000000, 0.0009369600000000, -0.0008246300000000 ] - [ -0.1128792900000000, -0.0018753500000000, 0.0008499300000000 ] - [ -0.0003055700000000, 0.0001755300000000, 0.0004492500000000 ] - [ 0.0077771200000000, -0.0002024100000000, -0.0004156500000000 ] - [ -0.0000974500000000, 0.0001751600000000, -0.0004475500000000 ] - [ 0.0002256100000000, 0.0002043200000000, -0.0000063200000000 ] - [ -0.0004137500000000, -0.0002891500000000, -0.0000714600000000 ] - [ -0.0003583400000000, 0.0003537400000000, 0.0000063600000000 ] - [ 0.0001696600000000, -0.0002708900000000, 0.0000689900000000 ] - [ 0.0001177300000000, -0.0004641000000000, -0.0000216100000000 ] - [ 0.0000341000000000, 0.0003735700000000, -0.0000370500000000 ] - [ 0.0000614700000000, -0.0004660500000000, 0.0000215300000000 ] - [ 0.0000894600000000, 0.0005561900000000, 0.0000367200000000 ] - [ 0.0405786900000000, 0.0248494600000000, -0.0125186600000000 ] - [ -0.0004778800000000, 0.0000502800000000, 0.0003218600000000 ] - [ -0.0025582400000000, 0.0003164700000000, 0.0112963600000000 ] - [ 0.0004833000000000, 0.0001269000000000, -0.0003068400000000 ] - [ -0.0004908400000000, 0.0001021700000000, -0.0003908400000000 ] - [ -0.0015560700000000, -0.0005014900000000, -0.0119878800000000 ] - [ 0.0004938800000000, 0.0001799400000000, 0.0003731900000000 ] - [ 0.0382686200000000, -0.0236224200000000, 0.0126312600000000 ] - [ 0.0075585000000000, 0.0022773000000000, 0.0010268300000000 ] - [ -0.0003814000000000, 0.0001679300000000, 0.0003764800000000 ] - [ -0.0007195300000000, -0.0007353600000000, -0.0015106800000000 ] - [ 0.0003613200000000, 0.0002262700000000, -0.0003868300000000 ] - [ -0.0001478700000000, 0.0007078500000000, -0.0000000400000000 ] - [ -0.0000965400000000, -0.0007077000000000, -0.0000002000000000 ] - [ 0.0002654400000000, 0.0006772000000000, -0.0000062200000000 ] - [ -0.0008513100000000, -0.0011676600000000, -0.0006951900000000 ] - [ -0.0002253000000000, 0.0007112200000000, 0.0000063100000000 ] - [ -0.0003655600000000, -0.0002280800000000, 0.0006997000000000 ] - [ -0.0003552300000000, -0.0002038400000000, 0.0004016200000000 ] - [ 0.0004187800000000, 0.0001667400000000, 0.0004205600000000 ] - [ 0.0003846000000000, -0.0001800900000000, -0.0003915400000000 ] - [ -0.0002889800000000, 0.0001345500000000, -0.0003304900000000 ] - [ 0.0002246600000000, 0.0001327100000000, -0.0002604500000000 ] - [ -0.0003029100000000, 0.0001268800000000, -0.0001976000000000 ] - [ -0.0002889400000000, -0.0000357000000000, 0.0003372200000000 ] - [ 0.0001667800000000, -0.0006068300000000, 0.0007256400000000 ] - [ -0.0003269900000000, 0.0005074800000000, -0.0001389900000000 ] - [ 0.0002147200000000, 0.0001381900000000, 0.0002509700000000 ] - [ 0.0002031700000000, -0.0002288800000000, -0.0003921800000000 ] - [ -0.0002792100000000, -0.0000304300000000, -0.0003274100000000 ] - [ 0.0000418500000000, -0.0001754500000000, 0.0004480500000000 ] - [ 0.0000612900000000, 0.0001749100000000, 0.0004478100000000 ] - [ 0.0000477200000000, -0.0001753100000000, -0.0004480900000000 ] - [ 0.0000573800000000, 0.0001739300000000, -0.0004479000000000 ] - [ 0.0008345600000000, 0.0009496400000000, -0.0004626600000000 ] - [ -0.0002392300000000, -0.0002267000000000, -0.0000197900000000 ] - [ 0.0002547900000000, -0.0003821300000000, 0.0004645400000000 ] - [ 0.0003445400000000, -0.0003317700000000, 0.0000197700000000 ] - [ 0.0000197400000000, -0.0014158900000000, -0.0006301500000000 ] - [ -0.0000495300000000, 0.0005538300000000, 0.0000085000000000 ] - [ -0.0000359900000000, 0.0004803900000000, 0.0006181000000000 ] - [ 0.0000064300000000, 0.0003777900000000, -0.0000081600000000 ] - [ 0.0004852300000000, -0.0001046400000000, 0.0003543000000000 ] - [ -0.0004879000000000, 0.0000976900000000, 0.0003306100000000 ] - [ -0.0004948400000000, -0.0001312000000000, -0.0003330100000000 ] - [ 0.0005472100000000, 0.0000937700000000, -0.0003861900000000 ] - [ -0.0004254500000000, 0.0001399600000000, -0.0003099700000000 ] - [ 0.0004780700000000, -0.0000983100000000, -0.0003628500000000 ] - [ 0.0004850800000000, 0.0001317700000000, 0.0003654800000000 ] - [ -0.0004877300000000, -0.0001246900000000, 0.0003418500000000 ] - [ 0.0003936500000000, -0.0001876600000000, 0.0004018100000000 ] - [ -0.0003300700000000, 0.0002243500000000, 0.0003837000000000 ] - [ -0.0003641900000000, -0.0002112700000000, -0.0004120500000000 ] - [ 0.0004588300000000, 0.0002548100000000, -0.0004677400000000 ] - [ 0.0002713100000000, 0.0003353900000000, -0.0008263800000000 ] - [ 0.0000636700000000, -0.0001456700000000, -0.0001506800000000 ] - [ 0.0002916500000000, -0.0000035400000000, 0.0008274600000000 ] - [ 0.0000505200000000, -0.0001867200000000, 0.0001502000000000 ] - [ -0.0001245500000000, 0.0001212000000000, -0.0002201800000000 ] - [ 0.0001171400000000, -0.0006162400000000, -0.0003666800000000 ] - [ -0.0000363200000000, -0.0001222800000000, 0.0002199300000000 ] - [ 0.0000316200000000, 0.0006165800000000, 0.0003667600000000 ] - [ 0.0000480700000000, 0.0001753400000000, 0.0000003500000000 ] - [ 0.0000913300000000, -0.0001796000000000, 0.0000111900000000 ] - [ 0.0000601900000000, 0.0001524000000000, -0.0000003400000000 ] - [ 0.0000790100000000, -0.0001484300000000, -0.0000108000000000 ] - [ 0.0000741000000000, 0.0000398900000000, 0.0000284000000000 ] - [ 0.0001486800000000, -0.0000340500000000, 0.0000285100000000 ] - [ 0.0001636600000000, -0.0000396200000000, -0.0000290200000000 ] - [ 0.0000594700000000, 0.0000346400000000, -0.0000276900000000 ] - [ 0.0002624000000000, 0.0006069400000000, -0.0000006100000000 ] - [ 0.0003481600000000, -0.0006071300000000, 0.0000004600000000 ] - [ -0.0000897800000000, 0.0006066000000000, -0.0000001700000000 ] - [ -0.0001237500000000, -0.0006067800000000, 0.0000001900000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0003733000000000, 0.0000212100000000 ] - [ 0.0000000000000000, 0.0494118500000000, 0.0459917100000000 ] - [ 0.0001416300000000, 0.0006779900000000, -0.0000731300000000 ] - [ -0.0001591300000000, -0.0006988000000000, -0.0000216000000000 ] - [ -0.0001416300000000, 0.0006779900000000, -0.0000731300000000 ] - [ 0.0001591300000000, -0.0006988000000000, -0.0000216000000000 ] - [ 0.0022267800000000, -0.0060769100000000, 0.0036245700000000 ] - [ 0.0003741400000000, 0.0002747100000000, 0.0004598000000000 ] - [ -0.0008809700000000, 0.0012104300000000, 0.0009177400000000 ] - [ -0.0003636700000000, 0.0001660200000000, -0.0004077100000000 ] - [ -0.0001915100000000, 0.0020128200000000, -0.0009492100000000 ] - [ -0.0002763100000000, -0.0000073600000000, -0.0003487000000000 ] - [ -0.0003584600000000, 0.0003445200000000, 0.0003474700000000 ] - [ 0.0002591300000000, -0.0000032500000000, 0.0003257800000000 ] - [ -0.0002591300000000, -0.0000032500000000, 0.0003257800000000 ] - [ 0.0003584600000000, 0.0003445200000000, 0.0003474700000000 ] - [ 0.0002763100000000, -0.0000073600000000, -0.0003487000000000 ] - [ 0.0001915100000000, 0.0020128200000000, -0.0009492100000000 ] - [ 0.0000000000000000, -0.1284019200000000, -0.0182282200000000 ] - [ 0.0000000000000000, 0.0004774400000000, 0.0007249100000000 ] - [ 0.0000000000000000, -0.0062723200000000, 0.0101547500000000 ] - [ 0.0000000000000000, 0.0001360000000000, -0.0005178300000000 ] - [ 0.0002978500000000, 0.0003176300000000, 0.0000189500000000 ] - [ -0.0003702300000000, -0.0002049700000000, 0.0000934700000000 ] - [ -0.0002978500000000, 0.0003176300000000, 0.0000189500000000 ] - [ 0.0003702300000000, -0.0002049700000000, 0.0000934700000000 ] - [ 0.0000423600000000, -0.0004685000000000, 0.0000046400000000 ] - [ -0.0001884200000000, 0.0004380400000000, 0.0000394200000000 ] - [ -0.0000423600000000, -0.0004685000000000, 0.0000046400000000 ] - [ 0.0001884200000000, 0.0004380400000000, 0.0000394200000000 ] - [ 0.0321751500000000, 0.0395143100000000, -0.0126390400000000 ] - [ -0.0004357400000000, 0.0001795200000000, 0.0003096300000000 ] - [ -0.0005438900000000, 0.0047315100000000, -0.0111180400000000 ] - [ 0.0004799800000000, 0.0001173200000000, -0.0003466300000000 ] - [ -0.0004799800000000, 0.0001173200000000, -0.0003466300000000 ] - [ 0.0005438900000000, 0.0047315100000000, -0.0111180400000000 ] - [ 0.0004357400000000, 0.0001795200000000, 0.0003096300000000 ] - [ -0.0321751500000000, 0.0395143100000000, -0.0126390400000000 ] - [ -0.0022267800000000, -0.0060769100000000, 0.0036245700000000 ] - [ -0.0003741400000000, 0.0002747100000000, 0.0004598000000000 ] - [ 0.0008809700000000, 0.0012104300000000, 0.0009177400000000 ] - [ 0.0003636700000000, 0.0001660200000000, -0.0004077100000000 ] - [ 0.0000000000000000, 0.0006763300000000, -0.0000283600000000 ] - [ 0.0000000000000000, -0.0007274900000000, 0.0000021800000000 ] - [ 0.0002844800000000, 0.0007220700000000, 0.0000116800000000 ] - [ 0.0003489800000000, -0.0001402200000000, 0.0007103400000000 ] - [ -0.0002844800000000, 0.0007220700000000, 0.0000116800000000 ] - [ -0.0003489800000000, -0.0001402200000000, 0.0007103400000000 ] - [ -0.0003612900000000, -0.0001834000000000, 0.0004017700000000 ] - [ 0.0003499100000000, 0.0001770100000000, 0.0004260200000000 ] - [ 0.0003575400000000, -0.0001987900000000, -0.0004126800000000 ] - [ -0.0004855900000000, 0.0004143500000000, -0.0007045200000000 ] - [ 0.0002554400000000, 0.0000253000000000, -0.0002964300000000 ] - [ 0.0000198600000000, -0.0000964600000000, -0.0002798200000000 ] - [ -0.0002748900000000, 0.0000123100000000, 0.0003228000000000 ] - [ 0.0007612000000000, -0.0007283100000000, 0.0005076000000000 ] - [ -0.0007612000000000, -0.0007283100000000, 0.0005076000000000 ] - [ 0.0002748900000000, 0.0000123100000000, 0.0003228000000000 ] - [ -0.0000198600000000, -0.0000964600000000, -0.0002798200000000 ] - [ -0.0002554400000000, 0.0000253000000000, -0.0002964300000000 ] - [ 0.0000000000000000, -0.0001499200000000, 0.0004451900000000 ] - [ 0.0000000000000000, 0.0001548300000000, 0.0004413000000000 ] - [ 0.0000000000000000, -0.0001565600000000, -0.0004504400000000 ] - [ 0.0000000000000000, 0.0003452200000000, -0.0004733700000000 ] - [ 0.0004230800000000, 0.0005821500000000, -0.0002422600000000 ] - [ -0.0003401000000000, -0.0003035700000000, -0.0000186700000000 ] - [ -0.0004230800000000, 0.0005821500000000, -0.0002422600000000 ] - [ 0.0003401000000000, -0.0003035700000000, -0.0000186700000000 ] - [ -0.0008969700000000, -0.0019188400000000, 0.0000806800000000 ] - [ -0.0000031500000000, 0.0003366300000000, 0.0000087100000000 ] - [ 0.0008969700000000, -0.0019188400000000, 0.0000806800000000 ] - [ 0.0000031500000000, 0.0003366300000000, 0.0000087100000000 ] - [ 0.0004873400000000, -0.0001342000000000, 0.0003690600000000 ] - [ -0.0004989800000000, 0.0001572100000000, 0.0003246300000000 ] - [ -0.0004908600000000, -0.0001365500000000, -0.0003609600000000 ] - [ 0.0005109900000000, -0.0001288500000000, -0.0003455900000000 ] - [ -0.0005109900000000, -0.0001288500000000, -0.0003455900000000 ] - [ 0.0004908600000000, -0.0001365500000000, -0.0003609600000000 ] - [ 0.0004989800000000, 0.0001572100000000, 0.0003246300000000 ] - [ -0.0004873400000000, -0.0001342000000000, 0.0003690600000000 ] - [ 0.0003612900000000, -0.0001834000000000, 0.0004017700000000 ] - [ -0.0003499100000000, 0.0001770100000000, 0.0004260200000000 ] - [ -0.0003575400000000, -0.0001987900000000, -0.0004126800000000 ] - [ 0.0004855900000000, 0.0004143500000000, -0.0007045200000000 ] - [ 0.0002729600000000, 0.0004194100000000, 0.0002073000000000 ] - [ -0.0001898600000000, 0.0006586000000000, 0.0000814300000000 ] - [ -0.0002729600000000, 0.0004194100000000, 0.0002073000000000 ] - [ 0.0001898600000000, 0.0006586000000000, 0.0000814300000000 ] - [ -0.0003017500000000, -0.0002568100000000, 0.0000885100000000 ] - [ 0.0001426500000000, 0.0001108400000000, -0.0000195300000000 ] - [ 0.0003017500000000, -0.0002568100000000, 0.0000885100000000 ] - [ -0.0001426500000000, 0.0001108400000000, -0.0000195300000000 ] - [ -0.0000226500000000, 0.0002094500000000, -0.0000008100000000 ] - [ 0.0000123100000000, -0.0001142800000000, -0.0000131600000000 ] - [ 0.0000226500000000, 0.0002094500000000, -0.0000008100000000 ] - [ -0.0000123100000000, -0.0001142800000000, -0.0000131600000000 ] - [ -0.0000269600000000, -0.0000552100000000, -0.0000267500000000 ] - [ 0.0000375400000000, -0.0000698200000000, 0.0000061800000000 ] - [ 0.0000269600000000, -0.0000552100000000, -0.0000267500000000 ] - [ -0.0000375400000000, -0.0000698200000000, 0.0000061800000000 ] - [ 0.0000000000000000, 0.0009663900000000, -0.0003013700000000 ] - [ 0.0000000000000000, -0.0006670300000000, 0.0000895400000000 ] - [ 0.0000000000000000, 0.0006357700000000, 0.0000104400000000 ] - [ 0.0000000000000000, -0.0005719500000000, -0.0000075500000000 ]- atom: 19 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0010411800000000, -0.0000232400000000 ] - [ 0.0000000000000000, -0.0519172700000000, -0.0478753400000000 ] - [ 0.0003489200000000, 0.0007088200000000, 0.0000739500000000 ] - [ -0.0003314600000000, -0.0006888600000000, 0.0000215800000000 ] - [ -0.0003489200000000, 0.0007088200000000, 0.0000739500000000 ] - [ 0.0003314600000000, -0.0006888600000000, 0.0000215800000000 ] - [ -0.0029478600000000, 0.0056904800000000, -0.0027729900000000 ] - [ 0.0003747000000000, 0.0001171300000000, 0.0003443000000000 ] - [ 0.0016302300000000, -0.0015888000000000, -0.0017443800000000 ] - [ -0.0003848700000000, 0.0002266400000000, -0.0003961500000000 ] - [ 0.0007056900000000, -0.0019131900000000, 0.0003635400000000 ] - [ -0.0002274500000000, -0.0000946200000000, -0.0002392800000000 ] - [ -0.0001410700000000, -0.0002445900000000, 0.0002420700000000 ] - [ 0.0002447600000000, -0.0000990300000000, 0.0002621000000000 ] - [ -0.0002447600000000, -0.0000990300000000, 0.0002621000000000 ] - [ 0.0001410700000000, -0.0002445900000000, 0.0002420700000000 ] - [ 0.0002274500000000, -0.0000946200000000, -0.0002392800000000 ] - [ -0.0007056900000000, -0.0019131900000000, 0.0003635400000000 ] - [ 0.0000000000000000, 0.1273372100000000, 0.0216955500000000 ] - [ 0.0000000000000000, -0.0001296100000000, 0.0001762900000000 ] - [ 0.0000000000000000, 0.0058396400000000, -0.0110454500000000 ] - [ 0.0000000000000000, 0.0002104000000000, -0.0003782200000000 ] - [ 0.0002860300000000, 0.0002397000000000, -0.0000190700000000 ] - [ -0.0002131100000000, -0.0003533700000000, -0.0000943200000000 ] - [ -0.0002860300000000, 0.0002397000000000, -0.0000190700000000 ] - [ 0.0002131100000000, -0.0003533700000000, -0.0000943200000000 ] - [ 0.0000148300000000, -0.0004616000000000, -0.0000050500000000 ] - [ 0.0001328600000000, 0.0004926500000000, -0.0000396800000000 ] - [ -0.0000148300000000, -0.0004616000000000, -0.0000050500000000 ] - [ -0.0001328600000000, 0.0004926500000000, -0.0000396800000000 ] - [ -0.0299343600000000, -0.0388102900000000, 0.0128487700000000 ] - [ -0.0005358600000000, 0.0000518000000000, 0.0003850200000000 ] - [ -0.0004864400000000, -0.0049811400000000, 0.0105289000000000 ] - [ 0.0004921100000000, 0.0001130500000000, -0.0003497100000000 ] - [ -0.0004921100000000, 0.0001130500000000, -0.0003497100000000 ] - [ 0.0004864400000000, -0.0049811400000000, 0.0105289000000000 ] - [ 0.0005358600000000, 0.0000518000000000, 0.0003850200000000 ] - [ 0.0299343600000000, -0.0388102900000000, 0.0128487700000000 ] - [ 0.0029478600000000, 0.0056904800000000, -0.0027729900000000 ] - [ -0.0003747000000000, 0.0001171300000000, 0.0003443000000000 ] - [ -0.0016302300000000, -0.0015888000000000, -0.0017443800000000 ] - [ 0.0003848700000000, 0.0002266400000000, -0.0003961500000000 ] - [ 0.0000000000000000, 0.0007384600000000, 0.0000283900000000 ] - [ 0.0000000000000000, -0.0006870100000000, -0.0000024200000000 ] - [ 0.0002065900000000, 0.0006663800000000, -0.0000117800000000 ] - [ -0.0008173300000000, -0.0012497000000000, -0.0007040900000000 ] - [ -0.0002065900000000, 0.0006663800000000, -0.0000117800000000 ] - [ 0.0008173300000000, -0.0012497000000000, -0.0007040900000000 ] - [ -0.0003875200000000, -0.0002082000000000, 0.0004018000000000 ] - [ 0.0003990700000000, 0.0002138400000000, 0.0003772300000000 ] - [ 0.0003908200000000, -0.0001927500000000, -0.0003910200000000 ] - [ -0.0002625200000000, -0.0000227800000000, -0.0000971500000000 ] - [ 0.0002484000000000, 0.0000768400000000, -0.0002912700000000 ] - [ -0.0005237300000000, -0.0000043600000000, -0.0003097700000000 ] - [ -0.0002288500000000, 0.0000898500000000, 0.0002653600000000 ] - [ -0.0002655600000000, 0.0006246800000000, 0.0000816300000000 ] - [ 0.0002655600000000, 0.0006246800000000, 0.0000816300000000 ] - [ 0.0002288500000000, 0.0000898500000000, 0.0002653600000000 ] - [ 0.0005237300000000, -0.0000043600000000, -0.0003097700000000 ] - [ -0.0002484000000000, 0.0000768400000000, -0.0002912700000000 ] - [ 0.0000000000000000, -0.0002012000000000, 0.0004507600000000 ] - [ 0.0000000000000000, 0.0001956600000000, 0.0004543800000000 ] - [ 0.0000000000000000, -0.0001942300000000, -0.0004455000000000 ] - [ 0.0000000000000000, 0.0000043800000000, -0.0004222700000000 ] - [ 0.0001645500000000, -0.0000087500000000, 0.0002393000000000 ] - [ -0.0002438300000000, -0.0002541800000000, 0.0000183400000000 ] - [ -0.0001645500000000, -0.0000087500000000, 0.0002393000000000 ] - [ 0.0002438300000000, -0.0002541800000000, 0.0000183400000000 ] - [ 0.0009316900000000, 0.0009908700000000, -0.0000795200000000 ] - [ -0.0000530000000000, 0.0005943500000000, -0.0000083500000000 ] - [ -0.0009316900000000, 0.0009908700000000, -0.0000795200000000 ] - [ 0.0000530000000000, 0.0005943500000000, -0.0000083500000000 ] - [ 0.0004855900000000, -0.0000955500000000, 0.0003269200000000 ] - [ -0.0004743500000000, 0.0000732800000000, 0.0003715000000000 ] - [ -0.0004819600000000, -0.0000933800000000, -0.0003347900000000 ] - [ 0.0004613800000000, 0.0003612700000000, -0.0003501600000000 ] - [ -0.0004613800000000, 0.0003612700000000, -0.0003501600000000 ] - [ 0.0004819600000000, -0.0000933800000000, -0.0003347900000000 ] - [ 0.0004743500000000, 0.0000732800000000, 0.0003715000000000 ] - [ -0.0004855900000000, -0.0000955500000000, 0.0003269200000000 ] - [ 0.0003875200000000, -0.0002082000000000, 0.0004018000000000 ] - [ -0.0003990700000000, 0.0002138400000000, 0.0003772300000000 ] - [ -0.0003908200000000, -0.0001927500000000, -0.0003910200000000 ] - [ 0.0002625200000000, -0.0000227800000000, -0.0000971500000000 ] - [ -0.0002909600000000, -0.0000877400000000, -0.0002083400000000 ] - [ 0.0002015700000000, -0.0009919700000000, -0.0000824100000000 ] - [ 0.0002909600000000, -0.0000877400000000, -0.0002083400000000 ] - [ -0.0002015700000000, -0.0009919700000000, -0.0000824100000000 ] - [ 0.0002132200000000, 0.0002580800000000, -0.0000869600000000 ] - [ -0.0000557500000000, -0.0001141300000000, 0.0000151900000000 ] - [ -0.0002132200000000, 0.0002580800000000, -0.0000869600000000 ] - [ 0.0000557500000000, -0.0001141300000000, 0.0000151900000000 ] - [ 0.0000104400000000, 0.0001184500000000, 0.0000008200000000 ] - [ -0.0000003200000000, -0.0002136800000000, 0.0000133400000000 ] - [ -0.0000104400000000, 0.0001184500000000, 0.0000008200000000 ] - [ 0.0000003200000000, -0.0002136800000000, 0.0000133400000000 ] - [ -0.0000632900000000, 0.0000550700000000, 0.0000253200000000 ] - [ 0.0000524400000000, 0.0000698600000000, -0.0000046400000000 ] - [ 0.0000632900000000, 0.0000550700000000, 0.0000253200000000 ] - [ -0.0000524400000000, 0.0000698600000000, -0.0000046400000000 ] - [ 0.0000000000000000, 0.0002496900000000, 0.0003083600000000 ] - [ 0.0000000000000000, -0.0005443000000000, -0.0000907100000000 ] - [ 0.0000000000000000, 0.0005775800000000, -0.0000106300000000 ] - [ 0.0000000000000000, -0.0006414800000000, 0.0000078600000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0006444600000000, -0.0003349900000000 ] - [ 0.0000000000000000, 0.0398888700000000, 0.0558787900000000 ] - [ 0.0003166100000000, 0.0007110700000000, 0.0000233100000000 ] - [ -0.0002137800000000, -0.0006820500000000, 0.0000143700000000 ] - [ -0.0003166100000000, 0.0007110700000000, 0.0000233100000000 ] - [ 0.0002137800000000, -0.0006820500000000, 0.0000143700000000 ] - [ 0.0001660700000000, 0.0020883200000000, -0.0003864600000000 ] - [ 0.0004263400000000, 0.0002124800000000, 0.0004833100000000 ] - [ 0.0004944900000000, 0.0004490100000000, 0.0008626100000000 ] - [ -0.0003524400000000, 0.0002051000000000, -0.0004716700000000 ] - [ 0.0010222900000000, -0.0007350900000000, -0.0003409000000000 ] - [ -0.0002580400000000, -0.0000147800000000, -0.0003139500000000 ] - [ -0.0002938400000000, 0.0001106800000000, 0.0000096900000000 ] - [ 0.0002663000000000, -0.0000048200000000, 0.0002989400000000 ] - [ -0.0002663000000000, -0.0000048200000000, 0.0002989400000000 ] - [ 0.0002938400000000, 0.0001106800000000, 0.0000096900000000 ] - [ 0.0002580400000000, -0.0000147800000000, -0.0003139500000000 ] - [ -0.0010222900000000, -0.0007350900000000, -0.0003409000000000 ] - [ 0.0000000000000000, -0.0189227600000000, -0.1243155900000000 ] - [ 0.0000000000000000, -0.0001004800000000, 0.0010492000000000 ] - [ 0.0000000000000000, -0.0107361100000000, 0.0243770400000000 ] - [ 0.0000000000000000, 0.0001049000000000, -0.0004716200000000 ] - [ 0.0002847800000000, 0.0003048900000000, -0.0000108200000000 ] - [ -0.0002575700000000, -0.0002756700000000, -0.0000314600000000 ] - [ -0.0002847800000000, 0.0003048900000000, -0.0000108200000000 ] - [ 0.0002575700000000, -0.0002756700000000, -0.0000314600000000 ] - [ 0.0000009000000000, -0.0004686600000000, -0.0000110500000000 ] - [ -0.0000268300000000, 0.0003827800000000, -0.0000001800000000 ] - [ -0.0000009000000000, -0.0004686600000000, -0.0000110500000000 ] - [ 0.0000268300000000, 0.0003827800000000, -0.0000001800000000 ] - [ -0.0041371600000000, -0.0067676200000000, 0.0138215500000000 ] - [ -0.0003024200000000, 0.0003671100000000, 0.0002521900000000 ] - [ 0.0014821000000000, -0.0006695400000000, 0.0063006500000000 ] - [ 0.0004930300000000, 0.0002444900000000, -0.0004832000000000 ] - [ -0.0004930300000000, 0.0002444900000000, -0.0004832000000000 ] - [ -0.0014821000000000, -0.0006695400000000, 0.0063006500000000 ] - [ 0.0003024200000000, 0.0003671100000000, 0.0002521900000000 ] - [ 0.0041371600000000, -0.0067676200000000, 0.0138215500000000 ] - [ -0.0001660700000000, 0.0020883200000000, -0.0003864600000000 ] - [ -0.0004263400000000, 0.0002124800000000, 0.0004833100000000 ] - [ -0.0004944900000000, 0.0004490100000000, 0.0008626100000000 ] - [ 0.0003524400000000, 0.0002051000000000, -0.0004716700000000 ] - [ 0.0000000000000000, 0.0007197300000000, -0.0000021200000000 ] - [ 0.0000000000000000, -0.0007021400000000, -0.0000016300000000 ] - [ 0.0002472800000000, 0.0007386000000000, 0.0000061100000000 ] - [ 0.0001734700000000, -0.0004177800000000, -0.0001008400000000 ] - [ -0.0002472800000000, 0.0007386000000000, 0.0000061100000000 ] - [ -0.0001734700000000, -0.0004177800000000, -0.0001008400000000 ] - [ -0.0003563100000000, -0.0002127200000000, 0.0004033600000000 ] - [ 0.0004110000000000, 0.0001880400000000, 0.0004865800000000 ] - [ 0.0003538600000000, -0.0001925200000000, -0.0004015900000000 ] - [ -0.0003465300000000, 0.0001325100000000, -0.0003582100000000 ] - [ 0.0002618200000000, 0.0000139800000000, -0.0003530100000000 ] - [ -0.0002651200000000, -0.0001280400000000, -0.0003719000000000 ] - [ -0.0002545500000000, 0.0000182100000000, 0.0003291000000000 ] - [ -0.0000230300000000, 0.0000978700000000, 0.0002170800000000 ] - [ 0.0000230300000000, 0.0000978700000000, 0.0002170800000000 ] - [ 0.0002545500000000, 0.0000182100000000, 0.0003291000000000 ] - [ 0.0002651200000000, -0.0001280400000000, -0.0003719000000000 ] - [ -0.0002618200000000, 0.0000139800000000, -0.0003530100000000 ] - [ 0.0000000000000000, -0.0001780300000000, 0.0004404700000000 ] - [ 0.0000000000000000, 0.0001811200000000, 0.0004465700000000 ] - [ 0.0000000000000000, -0.0001726500000000, -0.0004329900000000 ] - [ 0.0000000000000000, 0.0001494400000000, -0.0004366000000000 ] - [ 0.0009943000000000, 0.0007476000000000, 0.0002233800000000 ] - [ -0.0002818100000000, -0.0002970600000000, 0.0000080700000000 ] - [ -0.0009943000000000, 0.0007476000000000, 0.0002233800000000 ] - [ 0.0002818100000000, -0.0002970600000000, 0.0000080700000000 ] - [ 0.0000780700000000, -0.0020242700000000, 0.0001907200000000 ] - [ -0.0000261000000000, 0.0003259900000000, 0.0000216700000000 ] - [ -0.0000780700000000, -0.0020242700000000, 0.0001907200000000 ] - [ 0.0000261000000000, 0.0003259900000000, 0.0000216700000000 ] - [ 0.0004908000000000, -0.0001178000000000, 0.0003485300000000 ] - [ -0.0004592700000000, 0.0000787000000000, 0.0003572100000000 ] - [ -0.0004903800000000, -0.0001162900000000, -0.0003528400000000 ] - [ 0.0004747800000000, 0.0001652000000000, -0.0003356500000000 ] - [ -0.0004747800000000, 0.0001652000000000, -0.0003356500000000 ] - [ 0.0004903800000000, -0.0001162900000000, -0.0003528400000000 ] - [ 0.0004592700000000, 0.0000787000000000, 0.0003572100000000 ] - [ -0.0004908000000000, -0.0001178000000000, 0.0003485300000000 ] - [ 0.0003563100000000, -0.0002127200000000, 0.0004033600000000 ] - [ -0.0004110000000000, 0.0001880400000000, 0.0004865800000000 ] - [ -0.0003538600000000, -0.0001925200000000, -0.0004015900000000 ] - [ 0.0003465300000000, 0.0001325100000000, -0.0003582100000000 ] - [ -0.0015236800000000, 0.0000896900000000, 0.0016236500000000 ] - [ -0.0004306000000000, 0.0004267200000000, -0.0001241900000000 ] - [ 0.0015236800000000, 0.0000896900000000, 0.0016236500000000 ] - [ 0.0004306000000000, 0.0004267200000000, -0.0001241900000000 ] - [ 0.0001511000000000, 0.0002718500000000, 0.0001812800000000 ] - [ -0.0000364400000000, -0.0001318100000000, -0.0002737500000000 ] - [ -0.0001511000000000, 0.0002718500000000, 0.0001812800000000 ] - [ 0.0000364400000000, -0.0001318100000000, -0.0002737500000000 ] - [ -0.0000016600000000, 0.0001700300000000, 0.0000011800000000 ] - [ 0.0000199100000000, -0.0001657600000000, 0.0000034000000000 ] - [ 0.0000016600000000, 0.0001700300000000, 0.0000011800000000 ] - [ -0.0000199100000000, -0.0001657600000000, 0.0000034000000000 ] - [ -0.0000699500000000, -0.0000021500000000, 0.0000063200000000 ] - [ 0.0000606200000000, 0.0000053400000000, 0.0000027000000000 ] - [ 0.0000699500000000, -0.0000021500000000, 0.0000063200000000 ] - [ -0.0000606200000000, 0.0000053400000000, 0.0000027000000000 ] - [ 0.0000000000000000, -0.0003474800000000, 0.0003893700000000 ] - [ 0.0000000000000000, -0.0007659600000000, -0.0000960800000000 ] - [ 0.0000000000000000, 0.0006126400000000, -0.0000033000000000 ] - [ 0.0000000000000000, -0.0006191700000000, 0.0000028800000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0007775000000000, 0.0003248700000000 ] - [ 0.0000000000000000, -0.0435134300000000, -0.0577500700000000 ] - [ 0.0001726100000000, 0.0006763100000000, -0.0000228400000000 ] - [ -0.0002773200000000, -0.0007056400000000, -0.0000146500000000 ] - [ -0.0001726100000000, 0.0006763100000000, -0.0000228400000000 ] - [ 0.0002773200000000, -0.0007056400000000, -0.0000146500000000 ] - [ -0.0009180000000000, -0.0024870000000000, 0.0011898500000000 ] - [ 0.0003236200000000, 0.0001792700000000, 0.0003201100000000 ] - [ 0.0002446500000000, -0.0008344900000000, -0.0016988200000000 ] - [ -0.0003971300000000, 0.0001854700000000, -0.0003309800000000 ] - [ -0.0005179000000000, 0.0008271200000000, -0.0002602600000000 ] - [ -0.0002458900000000, -0.0000887200000000, -0.0002737000000000 ] - [ -0.0002091200000000, -0.0000094900000000, 0.0005834800000000 ] - [ 0.0002376700000000, -0.0000986300000000, 0.0002883100000000 ] - [ -0.0002376700000000, -0.0000986300000000, 0.0002883100000000 ] - [ 0.0002091200000000, -0.0000094900000000, 0.0005834800000000 ] - [ 0.0002458900000000, -0.0000887200000000, -0.0002737000000000 ] - [ 0.0005179000000000, 0.0008271200000000, -0.0002602600000000 ] - [ 0.0000000000000000, 0.0210217000000000, 0.1270864100000000 ] - [ 0.0000000000000000, 0.0004494400000000, -0.0001479900000000 ] - [ 0.0000000000000000, 0.0104623000000000, -0.0256385300000000 ] - [ 0.0000000000000000, 0.0002456300000000, -0.0004252500000000 ] - [ 0.0002995600000000, 0.0002521000000000, 0.0000108100000000 ] - [ -0.0003265400000000, -0.0002835000000000, 0.0000310400000000 ] - [ -0.0002995600000000, 0.0002521000000000, 0.0000108100000000 ] - [ 0.0003265400000000, -0.0002835000000000, 0.0000310400000000 ] - [ 0.0000558900000000, -0.0004621700000000, 0.0000107900000000 ] - [ -0.0000291000000000, 0.0005471100000000, 0.0000000200000000 ] - [ -0.0000558900000000, -0.0004621700000000, 0.0000107900000000 ] - [ 0.0000291000000000, 0.0005471100000000, 0.0000000200000000 ] - [ 0.0049321800000000, 0.0063865300000000, -0.0128279400000000 ] - [ -0.0006706400000000, -0.0001354300000000, 0.0004428300000000 ] - [ -0.0025202400000000, 0.0004284400000000, -0.0071251100000000 ] - [ 0.0004807500000000, -0.0000142600000000, -0.0002140600000000 ] - [ -0.0004807500000000, -0.0000142600000000, -0.0002140600000000 ] - [ 0.0025202400000000, 0.0004284400000000, -0.0071251100000000 ] - [ 0.0006706400000000, -0.0001354300000000, 0.0004428300000000 ] - [ -0.0049321800000000, 0.0063865300000000, -0.0128279400000000 ] - [ 0.0009180000000000, -0.0024870000000000, 0.0011898500000000 ] - [ -0.0003236200000000, 0.0001792700000000, 0.0003201100000000 ] - [ -0.0002446500000000, -0.0008344900000000, -0.0016988200000000 ] - [ 0.0003971300000000, 0.0001854700000000, -0.0003309800000000 ] - [ 0.0000000000000000, 0.0006943800000000, 0.0000017300000000 ] - [ 0.0000000000000000, -0.0007122300000000, 0.0000013500000000 ] - [ 0.0002411600000000, 0.0006491500000000, -0.0000059400000000 ] - [ -0.0006654800000000, -0.0009727400000000, 0.0000971800000000 ] - [ -0.0002411600000000, 0.0006491500000000, -0.0000059400000000 ] - [ 0.0006654800000000, -0.0009727400000000, 0.0000971800000000 ] - [ -0.0003928900000000, -0.0001792500000000, 0.0003999800000000 ] - [ 0.0003365500000000, 0.0002043600000000, 0.0003165000000000 ] - [ 0.0003950600000000, -0.0001994400000000, -0.0004020700000000 ] - [ -0.0004010700000000, 0.0002599300000000, -0.0004451800000000 ] - [ 0.0002417900000000, 0.0000890100000000, -0.0002344700000000 ] - [ -0.0002420100000000, 0.0000257700000000, -0.0002162900000000 ] - [ -0.0002492600000000, 0.0000848700000000, 0.0002587900000000 ] - [ 0.0005286900000000, -0.0001990900000000, 0.0003725300000000 ] - [ -0.0005286900000000, -0.0001990900000000, 0.0003725300000000 ] - [ 0.0002492600000000, 0.0000848700000000, 0.0002587900000000 ] - [ 0.0002420100000000, 0.0000257700000000, -0.0002162900000000 ] - [ -0.0002417900000000, 0.0000890100000000, -0.0002344700000000 ] - [ 0.0000000000000000, -0.0001737600000000, 0.0004551400000000 ] - [ 0.0000000000000000, 0.0001692800000000, 0.0004494700000000 ] - [ 0.0000000000000000, -0.0001788500000000, -0.0004628400000000 ] - [ 0.0000000000000000, 0.0002016500000000, -0.0004591900000000 ] - [ -0.0004089800000000, -0.0001882300000000, -0.0002274700000000 ] - [ -0.0003009300000000, -0.0002612000000000, -0.0000085900000000 ] - [ 0.0004089800000000, -0.0001882300000000, -0.0002274700000000 ] - [ 0.0003009300000000, -0.0002612000000000, -0.0000085900000000 ] - [ -0.0000221900000000, 0.0011011400000000, -0.0001776600000000 ] - [ -0.0000301100000000, 0.0006077400000000, -0.0000214000000000 ] - [ 0.0000221900000000, 0.0011011400000000, -0.0001776600000000 ] - [ 0.0000301100000000, 0.0006077400000000, -0.0000214000000000 ] - [ 0.0004821100000000, -0.0001119900000000, 0.0003473300000000 ] - [ -0.0005146000000000, 0.0001525800000000, 0.0003386300000000 ] - [ -0.0004824700000000, -0.0001137000000000, -0.0003428600000000 ] - [ 0.0004988600000000, 0.0000658100000000, -0.0003599100000000 ] - [ -0.0004988600000000, 0.0000658100000000, -0.0003599100000000 ] - [ 0.0004824700000000, -0.0001137000000000, -0.0003428600000000 ] - [ 0.0005146000000000, 0.0001525800000000, 0.0003386300000000 ] - [ -0.0004821100000000, -0.0001119900000000, 0.0003473300000000 ] - [ 0.0003928900000000, -0.0001792500000000, 0.0003999800000000 ] - [ -0.0003365500000000, 0.0002043600000000, 0.0003165000000000 ] - [ -0.0003950600000000, -0.0001994400000000, -0.0004020700000000 ] - [ 0.0004010700000000, 0.0002599300000000, -0.0004451800000000 ] - [ 0.0014734200000000, 0.0002495400000000, -0.0015703700000000 ] - [ 0.0004496900000000, -0.0007603000000000, 0.0001256800000000 ] - [ -0.0014734200000000, 0.0002495400000000, -0.0015703700000000 ] - [ -0.0004496900000000, -0.0007603000000000, 0.0001256800000000 ] - [ -0.0002401200000000, -0.0002749800000000, -0.0001815000000000 ] - [ 0.0001261400000000, 0.0001301600000000, 0.0002736700000000 ] - [ 0.0002401200000000, -0.0002749800000000, -0.0001815000000000 ] - [ -0.0001261400000000, 0.0001301600000000, 0.0002736700000000 ] - [ -0.0000101800000000, 0.0001575000000000, -0.0000012500000000 ] - [ -0.0000074700000000, -0.0001633800000000, -0.0000036100000000 ] - [ 0.0000101800000000, 0.0001575000000000, -0.0000012500000000 ] - [ 0.0000074700000000, -0.0001633800000000, -0.0000036100000000 ] - [ -0.0000195800000000, 0.0000029900000000, -0.0000061300000000 ] - [ 0.0000289400000000, -0.0000045800000000, -0.0000030100000000 ] - [ 0.0000195800000000, 0.0000029900000000, -0.0000061300000000 ] - [ -0.0000289400000000, -0.0000045800000000, -0.0000030100000000 ] - [ 0.0000000000000000, 0.0015633400000000, -0.0003941400000000 ] - [ 0.0000000000000000, -0.0004418200000000, 0.0000958600000000 ] - [ 0.0000000000000000, 0.0005996600000000, 0.0000027500000000 ] - [ 0.0000000000000000, -0.0005941400000000, -0.0000024600000000 ]- atom: 23 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002026600000000, 0.0007917800000000, 0.0000000000000000 ] - [ 0.0000554400000000, -0.0006963900000000, 0.0000000000000000 ] - [ 0.0001618000000000, 0.0008166600000000, 0.0000000000000000 ] - [ -0.0000670000000000, -0.0007853900000000, 0.0000000000000000 ] - [ -0.0002150900000000, 0.0007126100000000, 0.0000000000000000 ] - [ 0.0099645100000000, 0.0015085200000000, 0.0000000000000000 ] - [ -0.0003462000000000, -0.0002685000000000, 0.0004700400000000 ] - [ 0.0003796000000000, 0.0001998600000000, 0.0003888200000000 ] - [ 0.0003580300000000, -0.0002022100000000, -0.0003996900000000 ] - [ -0.0009705300000000, -0.0001566000000000, -0.0003840300000000 ] - [ 0.0002559300000000, 0.0000083300000000, -0.0003108000000000 ] - [ -0.0065841600000000, 0.0027423900000000, -0.0019330500000000 ] - [ -0.0002197200000000, 0.0001675900000000, 0.0002620300000000 ] - [ 0.0002245300000000, -0.0000454300000000, 0.0003537300000000 ] - [ -0.0065841600000000, 0.0027423900000000, 0.0019330500000000 ] - [ 0.0002559300000000, 0.0000083300000000, 0.0003108000000000 ] - [ 0.0002245300000000, -0.0000454300000000, -0.0003537300000000 ] - [ -0.0002197200000000, 0.0001675900000000, -0.0002620300000000 ] - [ -0.0000665000000000, -0.0001691700000000, 0.0004410900000000 ] - [ -0.0001217100000000, 0.0000969900000000, 0.0004129200000000 ] - [ -0.0000665000000000, -0.0001691700000000, -0.0004410900000000 ] - [ -0.0001217100000000, 0.0000969900000000, -0.0004129200000000 ] - [ -0.1164015300000000, 0.0012902400000000, 0.0000000000000000 ] - [ -0.0002747600000000, -0.0002971400000000, 0.0000000000000000 ] - [ -0.0000390000000000, 0.0002764200000000, 0.0000000000000000 ] - [ 0.0001149000000000, -0.0002567200000000, 0.0000000000000000 ] - [ 0.0104727300000000, 0.0012030400000000, 0.0000000000000000 ] - [ -0.0000513900000000, 0.0004773900000000, 0.0000000000000000 ] - [ -0.0001308400000000, -0.0004185900000000, 0.0000000000000000 ] - [ 0.0001928300000000, 0.0005322000000000, 0.0000000000000000 ] - [ 0.0004885800000000, -0.0000855500000000, 0.0003250400000000 ] - [ -0.0003109700000000, 0.0000968700000000, 0.0004254800000000 ] - [ -0.0004659600000000, -0.0001117800000000, -0.0003453000000000 ] - [ 0.0005110400000000, 0.0001098800000000, -0.0003253600000000 ] - [ -0.0003109700000000, 0.0000968700000000, -0.0004254800000000 ] - [ 0.0004885800000000, -0.0000855500000000, -0.0003250400000000 ] - [ 0.0005110400000000, 0.0001098800000000, 0.0003253600000000 ] - [ -0.0004659600000000, -0.0001117800000000, 0.0003453000000000 ] - [ 0.0003580300000000, -0.0002022100000000, 0.0003996900000000 ] - [ -0.0009705300000000, -0.0001566000000000, 0.0003840300000000 ] - [ -0.0003462000000000, -0.0002685000000000, -0.0004700400000000 ] - [ 0.0003796000000000, 0.0001998600000000, -0.0003888200000000 ] - [ -0.0000892900000000, 0.0007951700000000, 0.0000000000000000 ] - [ 0.0015593300000000, -0.0009811000000000, 0.0000000000000000 ] - [ 0.0003701200000000, 0.0006567700000000, 0.0000000000000000 ] - [ -0.0002236400000000, -0.0006932800000000, 0.0000000000000000 ] - [ 0.0002325700000000, 0.0009818800000000, 0.0000000000000000 ] - [ 0.0003222000000000, -0.0006942500000000, 0.0000000000000000 ] - [ -0.0003811500000000, -0.0002986500000000, 0.0004661100000000 ] - [ 0.0003522500000000, 0.0001992200000000, 0.0004244300000000 ] - [ 0.0112390500000000, 0.0030477300000000, 0.0034217100000000 ] - [ -0.0003730300000000, 0.0001790900000000, -0.0003874900000000 ] - [ 0.0361026800000000, -0.0114847500000000, -0.0230542600000000 ] - [ -0.0002587300000000, -0.0000235100000000, -0.0002793400000000 ] - [ -0.0002676100000000, 0.0001781100000000, 0.0002951000000000 ] - [ 0.0002351100000000, -0.0002740300000000, 0.0002573700000000 ] - [ -0.0002587300000000, -0.0000235100000000, 0.0002793400000000 ] - [ 0.0361026800000000, -0.0114847500000000, 0.0230542600000000 ] - [ 0.0002351100000000, -0.0002740300000000, -0.0002573700000000 ] - [ -0.0002676100000000, 0.0001781100000000, -0.0002951000000000 ] - [ 0.0005462100000000, -0.0000480000000000, 0.0011518000000000 ] - [ 0.0000526700000000, 0.0001276900000000, 0.0004380200000000 ] - [ 0.0005462100000000, -0.0000480000000000, -0.0011518000000000 ] - [ 0.0000526700000000, 0.0001276900000000, -0.0004380200000000 ] - [ 0.0003474200000000, 0.0002826000000000, 0.0000000000000000 ] - [ 0.0037264000000000, -0.0036967400000000, 0.0000000000000000 ] - [ -0.0001401500000000, 0.0003004700000000, 0.0000000000000000 ] - [ 0.0004058900000000, -0.0002277900000000, 0.0000000000000000 ] - [ 0.0000005000000000, -0.0004130800000000, 0.0000000000000000 ] - [ -0.0005414700000000, 0.0011631400000000, 0.0000000000000000 ] - [ -0.0004523000000000, -0.0006462900000000, 0.0000000000000000 ] - [ 0.0000178600000000, 0.0003962300000000, 0.0000000000000000 ] - [ -0.0002827800000000, 0.0020414100000000, -0.0008032000000000 ] - [ -0.0004897400000000, 0.0001640700000000, 0.0003723200000000 ] - [ -0.0001738700000000, -0.0000480600000000, -0.0006238900000000 ] - [ 0.0004943000000000, 0.0001518000000000, -0.0003958200000000 ] - [ -0.0004897400000000, 0.0001640700000000, -0.0003723200000000 ] - [ -0.0002827800000000, 0.0020414100000000, 0.0008032000000000 ] - [ 0.0004943000000000, 0.0001518000000000, 0.0003958200000000 ] - [ -0.0001738700000000, -0.0000480600000000, 0.0006238900000000 ] - [ 0.0112390500000000, 0.0030477300000000, -0.0034217100000000 ] - [ -0.0003730300000000, 0.0001790900000000, 0.0003874900000000 ] - [ -0.0003811500000000, -0.0002986500000000, -0.0004661100000000 ] - [ 0.0003522500000000, 0.0001992200000000, -0.0004244300000000 ] - [ -0.0000544300000000, 0.0000932900000000, 0.0000000000000000 ] - [ -0.0001443900000000, -0.0001171600000000, 0.0000000000000000 ] - [ -0.0000813800000000, 0.0001587300000000, 0.0000000000000000 ] - [ 0.0106432000000000, 0.0056167300000000, 0.0000000000000000 ] - [ -0.0001545300000000, -0.0000237800000000, -0.0000404600000000 ] - [ -0.0001221000000000, -0.0001254300000000, -0.0000468700000000 ] - [ -0.0001221000000000, -0.0001254300000000, 0.0000468700000000 ] - [ -0.0001545300000000, -0.0000237800000000, 0.0000404600000000 ] - [ -0.0000813100000000, 0.0001415800000000, 0.0000000000000000 ] - [ 0.0002215700000000, -0.0005822800000000, 0.0000000000000000 ] - [ 0.0003169200000000, 0.0003806300000000, 0.0000000000000000 ] - [ -0.0000709300000000, -0.0003519300000000, 0.0000000000000000 ] - [ 0.0003119000000000, -0.0000387300000000, -0.0000704900000000 ] - [ 0.0000075400000000, 0.0000893700000000, 0.0000298100000000 ] - [ 0.0000075400000000, 0.0000893700000000, -0.0000298100000000 ] - [ 0.0003119000000000, -0.0000387300000000, 0.0000704900000000 ] - [ 0.0001176900000000, 0.0005859200000000, 0.0000000000000000 ] - [ -0.0001089600000000, -0.0005358100000000, 0.0000000000000000 ] - [ -0.0001234900000000, 0.0004606300000000, 0.0000000000000000 ] - [ -0.0000954200000000, -0.0006210800000000, 0.0000000000000000 ]- atom: 23 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002057200000000, 0.0006242900000000, 0.0000000000000000 ] - [ -0.0000561500000000, -0.0007220100000000, 0.0000000000000000 ] - [ 0.0003298400000000, 0.0005708000000000, 0.0000000000000000 ] - [ -0.0004256200000000, -0.0006016900000000, 0.0000000000000000 ] - [ -0.0002753000000000, 0.0006734200000000, 0.0000000000000000 ] - [ -0.0092347700000000, -0.0025019700000000, 0.0000000000000000 ] - [ -0.0004029500000000, -0.0001228900000000, 0.0003336600000000 ] - [ 0.0003697800000000, 0.0001913600000000, 0.0004142300000000 ] - [ 0.0003915600000000, -0.0001895600000000, -0.0004040300000000 ] - [ 0.0002075700000000, 0.0005298500000000, -0.0004285700000000 ] - [ 0.0002485200000000, 0.0000935500000000, -0.0002768600000000 ] - [ 0.0060940900000000, -0.0028457800000000, 0.0013745300000000 ] - [ -0.0002841000000000, -0.0000635800000000, 0.0003260400000000 ] - [ 0.0002797900000000, -0.0000562500000000, 0.0002336900000000 ] - [ 0.0060940900000000, -0.0028457800000000, -0.0013745300000000 ] - [ 0.0002485200000000, 0.0000935500000000, 0.0002768600000000 ] - [ 0.0002797900000000, -0.0000562500000000, -0.0002336900000000 ] - [ -0.0002841000000000, -0.0000635800000000, -0.0003260400000000 ] - [ 0.0000660800000000, -0.0001809900000000, 0.0004565900000000 ] - [ 0.0001229200000000, 0.0002540300000000, 0.0004825500000000 ] - [ 0.0000660800000000, -0.0001809900000000, -0.0004565900000000 ] - [ 0.0001229200000000, 0.0002540300000000, -0.0004825500000000 ] - [ 0.1176294200000000, -0.0021324200000000, 0.0000000000000000 ] - [ -0.0003085900000000, -0.0002602500000000, 0.0000000000000000 ] - [ -0.0005465900000000, 0.0002815900000000, 0.0000000000000000 ] - [ 0.0004708600000000, -0.0003014800000000, 0.0000000000000000 ] - [ -0.0104268700000000, -0.0021853200000000, 0.0000000000000000 ] - [ -0.0000043800000000, 0.0004520800000000, 0.0000000000000000 ] - [ 0.0000768200000000, -0.0005126500000000, 0.0000000000000000 ] - [ -0.0001401800000000, 0.0004002000000000, 0.0000000000000000 ] - [ 0.0004844100000000, -0.0001449200000000, 0.0003720200000000 ] - [ -0.0006614600000000, 0.0001312400000000, 0.0002706100000000 ] - [ -0.0005068400000000, -0.0001185500000000, -0.0003513700000000 ] - [ 0.0004628100000000, 0.0001195300000000, -0.0003710700000000 ] - [ -0.0006614600000000, 0.0001312400000000, -0.0002706100000000 ] - [ 0.0004844100000000, -0.0001449200000000, -0.0003720200000000 ] - [ 0.0004628100000000, 0.0001195300000000, 0.0003710700000000 ] - [ -0.0005068400000000, -0.0001185500000000, 0.0003513700000000 ] - [ 0.0003915600000000, -0.0001895600000000, 0.0004040300000000 ] - [ 0.0002075700000000, 0.0005298500000000, 0.0004285700000000 ] - [ -0.0004029500000000, -0.0001228900000000, -0.0003336600000000 ] - [ 0.0003697800000000, 0.0001913600000000, -0.0004142300000000 ] - [ 0.0000897700000000, 0.0006186300000000, 0.0000000000000000 ] - [ -0.0015653100000000, -0.0004307700000000, 0.0000000000000000 ] - [ 0.0001175200000000, 0.0007310000000000, 0.0000000000000000 ] - [ -0.0002653300000000, -0.0006969100000000, 0.0000000000000000 ] - [ -0.0007204900000000, 0.0004197200000000, 0.0000000000000000 ] - [ 0.0001672000000000, -0.0006936300000000, 0.0000000000000000 ] - [ -0.0003684300000000, -0.0000926800000000, 0.0003365600000000 ] - [ 0.0003974400000000, 0.0001932800000000, 0.0003799500000000 ] - [ -0.0106720700000000, -0.0034969000000000, -0.0043611500000000 ] - [ -0.0003760500000000, 0.0002123000000000, -0.0004149600000000 ] - [ -0.0359919100000000, 0.0121124900000000, 0.0233123500000000 ] - [ -0.0002456200000000, -0.0000771700000000, -0.0003094900000000 ] - [ -0.0002365600000000, -0.0000775800000000, 0.0002930300000000 ] - [ 0.0002689700000000, 0.0001725800000000, 0.0003320100000000 ] - [ -0.0002456200000000, -0.0000771700000000, 0.0003094900000000 ] - [ -0.0359919100000000, 0.0121124900000000, -0.0233123500000000 ] - [ 0.0002689700000000, 0.0001725800000000, -0.0003320100000000 ] - [ -0.0002365600000000, -0.0000775800000000, -0.0002930300000000 ] - [ -0.0005429500000000, -0.0003064100000000, -0.0002510700000000 ] - [ -0.0000531400000000, 0.0002240000000000, 0.0004578600000000 ] - [ -0.0005429500000000, -0.0003064100000000, 0.0002510700000000 ] - [ -0.0000531400000000, 0.0002240000000000, -0.0004578600000000 ] - [ 0.0002356900000000, 0.0002756300000000, 0.0000000000000000 ] - [ -0.0043025500000000, 0.0031175400000000, 0.0000000000000000 ] - [ -0.0004428900000000, 0.0002563100000000, 0.0000000000000000 ] - [ 0.0001758900000000, -0.0003308000000000, 0.0000000000000000 ] - [ 0.0000553900000000, -0.0005185100000000, 0.0000000000000000 ] - [ 0.0004772200000000, -0.0002258200000000, 0.0000000000000000 ] - [ 0.0003948900000000, -0.0002895300000000, 0.0000000000000000 ] - [ 0.0000384300000000, 0.0005356000000000, 0.0000000000000000 ] - [ 0.0012766800000000, -0.0022763700000000, 0.0015111000000000 ] - [ -0.0004835900000000, 0.0000659700000000, 0.0003229100000000 ] - [ -0.0008035200000000, -0.0001818300000000, -0.0000684700000000 ] - [ 0.0004789000000000, 0.0000775300000000, -0.0002996000000000 ] - [ -0.0004835900000000, 0.0000659700000000, -0.0003229100000000 ] - [ 0.0012766800000000, -0.0022763700000000, -0.0015111000000000 ] - [ 0.0004789000000000, 0.0000775300000000, 0.0002996000000000 ] - [ -0.0008035200000000, -0.0001818300000000, 0.0000684700000000 ] - [ -0.0106720700000000, -0.0034969000000000, 0.0043611500000000 ] - [ -0.0003760500000000, 0.0002123000000000, 0.0004149600000000 ] - [ -0.0003684300000000, -0.0000926800000000, -0.0003365600000000 ] - [ 0.0003974400000000, 0.0001932800000000, -0.0003799500000000 ] - [ 0.0000420900000000, 0.0002364500000000, 0.0000000000000000 ] - [ 0.0001597200000000, -0.0002095100000000, 0.0000000000000000 ] - [ 0.0000946900000000, 0.0001698800000000, 0.0000000000000000 ] - [ -0.0103971000000000, -0.0057608700000000, 0.0000000000000000 ] - [ 0.0000687100000000, 0.0000230200000000, 0.0000396100000000 ] - [ 0.0002078900000000, 0.0001217600000000, 0.0000485900000000 ] - [ 0.0002078900000000, 0.0001217600000000, -0.0000485900000000 ] - [ 0.0000687100000000, 0.0000230200000000, -0.0000396100000000 ] - [ 0.0000708600000000, 0.0001867400000000, 0.0000000000000000 ] - [ -0.0002107400000000, 0.0002551400000000, 0.0000000000000000 ] - [ -0.0003035100000000, -0.0000535200000000, 0.0000000000000000 ] - [ 0.0000598600000000, 0.0000254300000000, 0.0000000000000000 ] - [ -0.0004055800000000, 0.0000383900000000, 0.0000714300000000 ] - [ 0.0000825700000000, -0.0000901300000000, -0.0000300200000000 ] - [ 0.0000825700000000, -0.0000901300000000, 0.0000300200000000 ] - [ -0.0004055800000000, 0.0000383900000000, -0.0000714300000000 ] - [ -0.0001183200000000, 0.0006284300000000, 0.0000000000000000 ] - [ 0.0000974700000000, -0.0006727100000000, 0.0000000000000000 ] - [ 0.0001234000000000, 0.0007543600000000, 0.0000000000000000 ] - [ 0.0000955000000000, -0.0005913900000000, 0.0000000000000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001350000000000, 0.0007026000000000, 0.0000000000000000 ] - [ 0.0000380000000000, -0.0008547300000000, 0.0000000000000000 ] - [ 0.0001344900000000, 0.0005029300000000, 0.0000000000000000 ] - [ -0.0003095900000000, -0.0006689600000000, 0.0000000000000000 ] - [ -0.0002691300000000, 0.0006930400000000, 0.0000000000000000 ] - [ 0.0086249000000000, 0.0886721300000000, 0.0000000000000000 ] - [ -0.0004130400000000, -0.0003305600000000, 0.0004182200000000 ] - [ 0.0003746700000000, 0.0002063300000000, 0.0004032400000000 ] - [ 0.0003801700000000, -0.0001874100000000, -0.0004025500000000 ] - [ 0.0002535100000000, 0.0003442500000000, -0.0001073500000000 ] - [ 0.0002568700000000, 0.0000329200000000, -0.0002911200000000 ] - [ 0.0046274300000000, -0.0027458300000000, 0.0016330400000000 ] - [ -0.0001264600000000, 0.0003912300000000, 0.0003111800000000 ] - [ 0.0002468100000000, -0.0000942100000000, 0.0002954300000000 ] - [ 0.0046274300000000, -0.0027458300000000, -0.0016330400000000 ] - [ 0.0002568700000000, 0.0000329200000000, 0.0002911200000000 ] - [ 0.0002468100000000, -0.0000942100000000, -0.0002954300000000 ] - [ -0.0001264600000000, 0.0003912300000000, -0.0003111800000000 ] - [ -0.0000740700000000, -0.0001352500000000, 0.0004752900000000 ] - [ -0.0000094600000000, 0.0002480500000000, 0.0004440400000000 ] - [ -0.0000740700000000, -0.0001352500000000, -0.0004752900000000 ] - [ -0.0000094600000000, 0.0002480500000000, -0.0004440400000000 ] - [ 0.0026014400000000, -0.1387578600000000, 0.0000000000000000 ] - [ -0.0003098300000000, -0.0002828400000000, 0.0000000000000000 ] - [ -0.0002890600000000, 0.0001858300000000, 0.0000000000000000 ] - [ 0.0002701300000000, 0.0000272300000000, 0.0000000000000000 ] - [ 0.0237867900000000, 0.0107922700000000, 0.0000000000000000 ] - [ -0.0000192700000000, 0.0004550700000000, 0.0000000000000000 ] - [ -0.0000880300000000, -0.0004161100000000, 0.0000000000000000 ] - [ 0.0004021500000000, 0.0004671100000000, 0.0000000000000000 ] - [ 0.0004718900000000, -0.0001784700000000, 0.0003696400000000 ] - [ -0.0003643400000000, -0.0000894000000000, 0.0004521300000000 ] - [ -0.0004874500000000, -0.0001691900000000, -0.0003484500000000 ] - [ 0.0004919700000000, 0.0000639900000000, -0.0003421100000000 ] - [ -0.0003643400000000, -0.0000894000000000, -0.0004521300000000 ] - [ 0.0004718900000000, -0.0001784700000000, -0.0003696400000000 ] - [ 0.0004919700000000, 0.0000639900000000, 0.0003421100000000 ] - [ -0.0004874500000000, -0.0001691900000000, 0.0003484500000000 ] - [ 0.0003801700000000, -0.0001874100000000, 0.0004025500000000 ] - [ 0.0002535100000000, 0.0003442500000000, 0.0001073500000000 ] - [ -0.0004130400000000, -0.0003305600000000, -0.0004182200000000 ] - [ 0.0003746700000000, 0.0002063300000000, -0.0004032400000000 ] - [ -0.0000522600000000, 0.0007837800000000, 0.0000000000000000 ] - [ 0.0000143000000000, -0.0008501900000000, 0.0000000000000000 ] - [ 0.0001828900000000, 0.0006986000000000, 0.0000000000000000 ] - [ 0.0000769000000000, -0.0009352100000000, 0.0000000000000000 ] - [ 0.0002847600000000, 0.0010523800000000, 0.0000000000000000 ] - [ 0.0002446700000000, -0.0006975400000000, 0.0000000000000000 ] - [ -0.0004811000000000, -0.0002723700000000, 0.0004030800000000 ] - [ 0.0002953200000000, 0.0002136800000000, 0.0004865400000000 ] - [ -0.0011529200000000, -0.0006388400000000, 0.0041745600000000 ] - [ -0.0003783300000000, 0.0001967800000000, -0.0004017800000000 ] - [ -0.0212513500000000, 0.0185607600000000, 0.0210193900000000 ] - [ -0.0002537800000000, -0.0000312600000000, -0.0002992600000000 ] - [ -0.0002134000000000, 0.0000571900000000, 0.0003045200000000 ] - [ 0.0001236700000000, -0.0001014200000000, 0.0002496300000000 ] - [ -0.0002537800000000, -0.0000312600000000, 0.0002992600000000 ] - [ -0.0212513500000000, 0.0185607600000000, -0.0210193900000000 ] - [ 0.0001236700000000, -0.0001014200000000, -0.0002496300000000 ] - [ -0.0002134000000000, 0.0000571900000000, -0.0003045200000000 ] - [ 0.0006649500000000, 0.0001194600000000, 0.0009135200000000 ] - [ 0.0000524600000000, 0.0001496700000000, 0.0004655900000000 ] - [ 0.0006649500000000, 0.0001194600000000, -0.0009135200000000 ] - [ 0.0000524600000000, 0.0001496700000000, -0.0004655900000000 ] - [ 0.0002954800000000, 0.0002872300000000, 0.0000000000000000 ] - [ -0.0036836100000000, 0.0038453600000000, 0.0000000000000000 ] - [ -0.0003145800000000, 0.0004679300000000, 0.0000000000000000 ] - [ 0.0002407300000000, -0.0002839700000000, 0.0000000000000000 ] - [ 0.0000341000000000, -0.0004590300000000, 0.0000000000000000 ] - [ -0.0012450100000000, 0.0009695200000000, 0.0000000000000000 ] - [ -0.0001334800000000, -0.0008698400000000, 0.0000000000000000 ] - [ 0.0000400300000000, 0.0005033200000000, 0.0000000000000000 ] - [ -0.0000228500000000, 0.0001421300000000, 0.0016671500000000 ] - [ -0.0004800100000000, 0.0001285600000000, 0.0003469700000000 ] - [ -0.0005521400000000, -0.0000987500000000, -0.0002444800000000 ] - [ 0.0004573000000000, 0.0000921200000000, -0.0003239600000000 ] - [ -0.0004800100000000, 0.0001285600000000, -0.0003469700000000 ] - [ -0.0000228500000000, 0.0001421300000000, -0.0016671500000000 ] - [ 0.0004573000000000, 0.0000921200000000, 0.0003239600000000 ] - [ -0.0005521400000000, -0.0000987500000000, 0.0002444800000000 ] - [ -0.0011529200000000, -0.0006388400000000, -0.0041745600000000 ] - [ -0.0003783300000000, 0.0001967800000000, 0.0004017800000000 ] - [ -0.0004811000000000, -0.0002723700000000, -0.0004030800000000 ] - [ 0.0002953200000000, 0.0002136800000000, -0.0004865400000000 ] - [ -0.0000097700000000, 0.0003115900000000, 0.0000000000000000 ] - [ 0.0000097600000000, -0.0001122000000000, 0.0000000000000000 ] - [ 0.0000117600000000, 0.0002255200000000, 0.0000000000000000 ] - [ 0.0061043600000000, 0.0025801800000000, 0.0000000000000000 ] - [ -0.0000360500000000, -0.0000470500000000, -0.0000244200000000 ] - [ -0.0007895000000000, -0.0001464500000000, -0.0004134200000000 ] - [ -0.0007895000000000, -0.0001464500000000, 0.0004134200000000 ] - [ -0.0000360500000000, -0.0000470500000000, 0.0000244200000000 ] - [ 0.0000099800000000, 0.0001518100000000, 0.0000000000000000 ] - [ 0.0000923800000000, -0.0005353500000000, 0.0000000000000000 ] - [ -0.0001332700000000, 0.0002160500000000, 0.0000000000000000 ] - [ -0.0000318200000000, -0.0001809300000000, 0.0000000000000000 ] - [ 0.0000475600000000, -0.0001629700000000, 0.0000355800000000 ] - [ 0.0000787700000000, 0.0000115300000000, -0.0000047800000000 ] - [ 0.0000787700000000, 0.0000115300000000, 0.0000047800000000 ] - [ 0.0000475600000000, -0.0001629700000000, -0.0000355800000000 ] - [ 0.0001490700000000, 0.0005655900000000, 0.0000000000000000 ] - [ -0.0000953900000000, -0.0003545400000000, 0.0000000000000000 ] - [ -0.0000110200000000, 0.0005824000000000, 0.0000000000000000 ] - [ 0.0000068200000000, -0.0005385500000000, 0.0000000000000000 ]- atom: 23 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001369300000000, 0.0007141900000000, 0.0000000000000000 ] - [ -0.0000386000000000, -0.0005639800000000, 0.0000000000000000 ] - [ 0.0003582400000000, 0.0008870700000000, 0.0000000000000000 ] - [ -0.0001806900000000, -0.0007196800000000, 0.0000000000000000 ] - [ -0.0002204300000000, 0.0006932000000000, 0.0000000000000000 ] - [ -0.0088463300000000, -0.0952049900000000, 0.0000000000000000 ] - [ -0.0003352900000000, -0.0000603300000000, 0.0003864300000000 ] - [ 0.0003751400000000, 0.0001850600000000, 0.0003999600000000 ] - [ 0.0003696400000000, -0.0002051200000000, -0.0004012300000000 ] - [ -0.0009990500000000, 0.0000402300000000, -0.0006938400000000 ] - [ 0.0002474300000000, 0.0000689300000000, -0.0002970300000000 ] - [ -0.0051669000000000, 0.0026771200000000, -0.0021831600000000 ] - [ -0.0003769300000000, -0.0002881700000000, 0.0002794600000000 ] - [ 0.0002571600000000, -0.0000070600000000, 0.0002929800000000 ] - [ -0.0051669000000000, 0.0026771200000000, 0.0021831600000000 ] - [ 0.0002474300000000, 0.0000689300000000, 0.0002970300000000 ] - [ 0.0002571600000000, -0.0000070600000000, -0.0002929800000000 ] - [ -0.0003769300000000, -0.0002881700000000, -0.0002794600000000 ] - [ 0.0000749600000000, -0.0002157800000000, 0.0004231900000000 ] - [ 0.0000090500000000, 0.0001017500000000, 0.0004525900000000 ] - [ 0.0000749600000000, -0.0002157800000000, -0.0004231900000000 ] - [ 0.0000090500000000, 0.0001017500000000, -0.0004525900000000 ] - [ -0.0007978300000000, 0.1447518400000000, 0.0000000000000000 ] - [ -0.0002729200000000, -0.0002748500000000, 0.0000000000000000 ] - [ -0.0002942800000000, 0.0003730300000000, 0.0000000000000000 ] - [ 0.0003149300000000, -0.0005887100000000, 0.0000000000000000 ] - [ -0.0239845200000000, -0.0118648400000000, 0.0000000000000000 ] - [ -0.0000375500000000, 0.0004746700000000, 0.0000000000000000 ] - [ 0.0000336500000000, -0.0005157500000000, 0.0000000000000000 ] - [ -0.0003508400000000, 0.0004649300000000, 0.0000000000000000 ] - [ 0.0005003500000000, -0.0000520600000000, 0.0003271600000000 ] - [ -0.0006070100000000, 0.0003175500000000, 0.0002455800000000 ] - [ -0.0004856400000000, -0.0000599400000000, -0.0003468700000000 ] - [ 0.0004811400000000, 0.0001660500000000, -0.0003540000000000 ] - [ -0.0006070100000000, 0.0003175500000000, -0.0002455800000000 ] - [ 0.0005003500000000, -0.0000520600000000, -0.0003271600000000 ] - [ 0.0004811400000000, 0.0001660500000000, 0.0003540000000000 ] - [ -0.0004856400000000, -0.0000599400000000, 0.0003468700000000 ] - [ 0.0003696400000000, -0.0002051200000000, 0.0004012300000000 ] - [ -0.0009990500000000, 0.0000402300000000, 0.0006938400000000 ] - [ -0.0003352900000000, -0.0000603300000000, -0.0003864300000000 ] - [ 0.0003751400000000, 0.0001850600000000, -0.0003999600000000 ] - [ 0.0000526100000000, 0.0006314700000000, 0.0000000000000000 ] - [ -0.0000123900000000, -0.0005682500000000, 0.0000000000000000 ] - [ 0.0003086300000000, 0.0006887100000000, 0.0000000000000000 ] - [ -0.0005645500000000, -0.0004537000000000, 0.0000000000000000 ] - [ -0.0007682800000000, 0.0003426300000000, 0.0000000000000000 ] - [ 0.0002462000000000, -0.0006908800000000, 0.0000000000000000 ] - [ -0.0002680100000000, -0.0001195500000000, 0.0004008500000000 ] - [ 0.0004546400000000, 0.0001790200000000, 0.0003166000000000 ] - [ 0.0019804900000000, 0.0002552400000000, -0.0049781100000000 ] - [ -0.0003712100000000, 0.0001943300000000, -0.0004007600000000 ] - [ 0.0215165300000000, -0.0185346900000000, -0.0213167200000000 ] - [ -0.0002503800000000, -0.0000701000000000, -0.0002894000000000 ] - [ -0.0002910600000000, 0.0000445700000000, 0.0002838100000000 ] - [ 0.0003800000000000, 0.0000003700000000, 0.0003382200000000 ] - [ -0.0002503800000000, -0.0000701000000000, 0.0002894000000000 ] - [ 0.0215165300000000, -0.0185346900000000, 0.0213167200000000 ] - [ 0.0003800000000000, 0.0000003700000000, -0.0003382200000000 ] - [ -0.0002910600000000, 0.0000445700000000, -0.0002838100000000 ] - [ -0.0006665400000000, -0.0004740800000000, -0.0000212700000000 ] - [ -0.0000527200000000, 0.0002011900000000, 0.0004306900000000 ] - [ -0.0006665400000000, -0.0004740800000000, 0.0000212700000000 ] - [ -0.0000527200000000, 0.0002011900000000, -0.0004306900000000 ] - [ 0.0002883300000000, 0.0002709300000000, 0.0000000000000000 ] - [ 0.0031311600000000, -0.0044142900000000, 0.0000000000000000 ] - [ -0.0002703500000000, 0.0000904100000000, 0.0000000000000000 ] - [ 0.0003439000000000, -0.0002740700000000, 0.0000000000000000 ] - [ 0.0000215500000000, -0.0004724400000000, 0.0000000000000000 ] - [ 0.0011806600000000, -0.0000356700000000, 0.0000000000000000 ] - [ 0.0000742700000000, -0.0000643500000000, 0.0000000000000000 ] - [ 0.0000159000000000, 0.0004264500000000, 0.0000000000000000 ] - [ 0.0010007200000000, -0.0003827400000000, -0.0009867500000000 ] - [ -0.0004930400000000, 0.0001016300000000, 0.0003484500000000 ] - [ -0.0004186200000000, -0.0001313300000000, -0.0004533400000000 ] - [ 0.0005151600000000, 0.0001381200000000, -0.0003718800000000 ] - [ -0.0004930400000000, 0.0001016300000000, -0.0003484500000000 ] - [ 0.0010007200000000, -0.0003827400000000, 0.0009867500000000 ] - [ 0.0005151600000000, 0.0001381200000000, 0.0003718800000000 ] - [ -0.0004186200000000, -0.0001313300000000, 0.0004533400000000 ] - [ 0.0019804900000000, 0.0002552400000000, 0.0049781100000000 ] - [ -0.0003712100000000, 0.0001943300000000, 0.0004007600000000 ] - [ -0.0002680100000000, -0.0001195500000000, -0.0004008500000000 ] - [ 0.0004546400000000, 0.0001790200000000, -0.0003166000000000 ] - [ -0.0000025800000000, 0.0000139700000000, 0.0000000000000000 ] - [ 0.0000022500000000, -0.0002173000000000, 0.0000000000000000 ] - [ 0.0000004200000000, 0.0001014400000000, 0.0000000000000000 ] - [ -0.0060714500000000, -0.0029263000000000, 0.0000000000000000 ] - [ -0.0000529300000000, 0.0000477700000000, 0.0000249900000000 ] - [ 0.0008872900000000, 0.0001552100000000, 0.0004149800000000 ] - [ 0.0008872900000000, 0.0001552100000000, -0.0004149800000000 ] - [ -0.0000529300000000, 0.0000477700000000, -0.0000249900000000 ] - [ -0.0000224100000000, 0.0001764300000000, 0.0000000000000000 ] - [ -0.0000817300000000, 0.0002067900000000, 0.0000000000000000 ] - [ 0.0001486900000000, 0.0001152100000000, 0.0000000000000000 ] - [ 0.0000198700000000, -0.0001476900000000, 0.0000000000000000 ] - [ -0.0001299000000000, 0.0001553900000000, -0.0000387000000000 ] - [ 0.0000098700000000, -0.0000116400000000, 0.0000052500000000 ] - [ 0.0000098700000000, -0.0000116400000000, -0.0000052500000000 ] - [ -0.0001299000000000, 0.0001553900000000, 0.0000387000000000 ] - [ -0.0001517200000000, 0.0006483800000000, 0.0000000000000000 ] - [ 0.0001011100000000, -0.0008629600000000, 0.0000000000000000 ] - [ 0.0000087100000000, 0.0006303100000000, 0.0000000000000000 ] - [ -0.0000073100000000, -0.0006752500000000, 0.0000000000000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000008600000000, 0.0007082600000000, -0.0000398800000000 ] - [ 0.0000003500000000, -0.0007090900000000, 0.0000160300000000 ] - [ 0.0002454200000000, 0.0006955500000000, 0.0002169000000000 ] - [ -0.0002453700000000, -0.0006943000000000, 0.0000307300000000 ] - [ -0.0002444800000000, 0.0006932700000000, 0.0000019100000000 ] - [ 0.0002321100000000, -0.0004967100000000, 0.0114478100000000 ] - [ -0.0004891900000000, -0.0002936300000000, 0.0003735800000000 ] - [ 0.0003853300000000, 0.0001676300000000, 0.0003846400000000 ] - [ 0.0003729600000000, -0.0001993300000000, -0.0004049900000000 ] - [ -0.0002526900000000, 0.0009069700000000, 0.0005779300000000 ] - [ 0.0002519800000000, 0.0000492600000000, -0.0002925200000000 ] - [ 0.0007367900000000, -0.0017895400000000, 0.0063154700000000 ] - [ -0.0004529500000000, -0.0001287500000000, 0.0003463500000000 ] - [ 0.0002541600000000, -0.0000597300000000, 0.0002964500000000 ] - [ -0.0012647000000000, 0.0017274600000000, 0.0070017800000000 ] - [ 0.0002523700000000, 0.0000528500000000, 0.0002953600000000 ] - [ 0.0002500500000000, -0.0000413500000000, -0.0002914400000000 ] - [ -0.0000507900000000, 0.0002332400000000, -0.0002419800000000 ] - [ -0.0000063800000000, -0.0001561900000000, 0.0004381400000000 ] - [ 0.0000702300000000, 0.0000808800000000, 0.0004169600000000 ] - [ 0.0000062200000000, -0.0001942700000000, -0.0004599400000000 ] - [ -0.0000703000000000, 0.0002686800000000, -0.0004794400000000 ] - [ 0.0017852600000000, -0.0007627500000000, -0.1196450300000000 ] - [ -0.0002911100000000, -0.0002791900000000, 0.0000015900000000 ] - [ -0.0002919700000000, 0.0002796900000000, -0.0000530600000000 ] - [ 0.0002916800000000, -0.0002809700000000, -0.0000690700000000 ] - [ 0.0000648500000000, -0.0004494800000000, 0.0073444300000000 ] - [ -0.0000283800000000, 0.0004648100000000, -0.0000066500000000 ] - [ -0.0000277500000000, -0.0004654100000000, -0.0000127800000000 ] - [ 0.0000264500000000, 0.0004655200000000, -0.0000287200000000 ] - [ 0.0004883700000000, -0.0001186900000000, 0.0003521800000000 ] - [ -0.0006216300000000, 0.0003479900000000, 0.0003015000000000 ] - [ -0.0004691200000000, -0.0001116700000000, -0.0003341100000000 ] - [ 0.0004711700000000, 0.0000443100000000, -0.0003282400000000 ] - [ -0.0003568500000000, -0.0001126500000000, -0.0003934200000000 ] - [ 0.0004844200000000, -0.0001115400000000, -0.0003445200000000 ] - [ 0.0005019900000000, 0.0001860500000000, 0.0003677400000000 ] - [ -0.0005041600000000, -0.0001178300000000, 0.0003618300000000 ] - [ 0.0003759500000000, -0.0001925300000000, 0.0003988300000000 ] - [ -0.0005008300000000, -0.0004934100000000, 0.0013805100000000 ] - [ -0.0002597000000000, -0.0000983700000000, -0.0004302400000000 ] - [ 0.0003636900000000, 0.0002232900000000, -0.0004184700000000 ] - [ 0.0000004900000000, 0.0007076000000000, -0.0000212100000000 ] - [ -0.0000000300000000, -0.0007093500000000, 0.0003743600000000 ] - [ 0.0002451600000000, 0.0006938800000000, -0.0000040100000000 ] - [ -0.0002449700000000, -0.0006939400000000, -0.0001829000000000 ] - [ -0.0002503200000000, 0.0006811000000000, -0.0007356200000000 ] - [ 0.0002451900000000, -0.0006942500000000, -0.0000031500000000 ] - [ -0.0003909100000000, -0.0001817000000000, 0.0004173300000000 ] - [ 0.0003877600000000, 0.0002549900000000, 0.0003251200000000 ] - [ 0.0071951400000000, 0.0054929000000000, -0.0021697800000000 ] - [ -0.0003759200000000, 0.0001967300000000, -0.0003991800000000 ] - [ -0.0283552300000000, 0.0120153800000000, 0.0425216500000000 ] - [ -0.0002536200000000, -0.0000525100000000, -0.0002953300000000 ] - [ -0.0002383900000000, 0.0000506900000000, 0.0003159300000000 ] - [ 0.0001109900000000, -0.0001207200000000, 0.0002006400000000 ] - [ -0.0002507200000000, -0.0000486900000000, 0.0002931300000000 ] - [ 0.0274393500000000, -0.0111328700000000, 0.0416942000000000 ] - [ 0.0003953700000000, 0.0000187000000000, -0.0003876500000000 ] - [ -0.0002666000000000, 0.0000504800000000, -0.0002716700000000 ] - [ -0.0004658100000000, -0.0004138300000000, 0.0006734100000000 ] - [ 0.0000194400000000, 0.0001934300000000, 0.0004563700000000 ] - [ 0.0004615900000000, 0.0000678500000000, -0.0002224700000000 ] - [ -0.0000199600000000, 0.0001563100000000, -0.0004393300000000 ] - [ 0.0002917400000000, 0.0002795500000000, 0.0000002600000000 ] - [ -0.0003001700000000, -0.0002870000000000, 0.0056163700000000 ] - [ -0.0002922300000000, 0.0002789900000000, 0.0003694600000000 ] - [ 0.0002917700000000, -0.0002794800000000, -0.0000151000000000 ] - [ 0.0000278300000000, -0.0004655800000000, 0.0000041500000000 ] - [ -0.0000073800000000, 0.0004493400000000, -0.0003128600000000 ] - [ -0.0000281000000000, -0.0004670500000000, 0.0000588500000000 ] - [ 0.0000280000000000, 0.0004652100000000, 0.0000121200000000 ] - [ 0.0003441500000000, -0.0021891200000000, 0.0002834500000000 ] - [ -0.0004953400000000, 0.0001072100000000, 0.0003546800000000 ] - [ -0.0005151400000000, 0.0001250000000000, -0.0004765500000000 ] - [ 0.0005772700000000, 0.0001404100000000, -0.0002726000000000 ] - [ -0.0004782300000000, 0.0001236400000000, -0.0003407700000000 ] - [ 0.0006212900000000, 0.0019397300000000, -0.0004018000000000 ] - [ 0.0003955300000000, 0.0000899800000000, 0.0004232300000000 ] - [ -0.0004604900000000, -0.0003570100000000, 0.0002199900000000 ] - [ -0.0064741500000000, -0.0058322400000000, -0.0013262800000000 ] - [ -0.0003729300000000, 0.0001940000000000, 0.0004031800000000 ] - [ -0.0003580600000000, -0.0002089100000000, -0.0003855100000000 ] - [ 0.0003607100000000, 0.0001378000000000, -0.0004781600000000 ] - [ -0.0000061400000000, 0.0001632600000000, -0.0000139700000000 ] - [ 0.0000068000000000, -0.0001642500000000, -0.0000200900000000 ] - [ 0.0000061000000000, 0.0001637900000000, -0.0000018500000000 ] - [ -0.0000388700000000, -0.0001773100000000, -0.0004420600000000 ] - [ -0.0000433500000000, 0.0000013000000000, 0.0000000400000000 ] - [ -0.0000904400000000, -0.0000876200000000, -0.0001182300000000 ] - [ 0.0001846500000000, 0.0000877800000000, -0.0001204800000000 ] - [ -0.0000454000000000, -0.0000009800000000, 0.0000002500000000 ] - [ -0.0000060700000000, 0.0001643300000000, -0.0000148000000000 ] - [ 0.0000059700000000, -0.0001657500000000, 0.0000867800000000 ] - [ 0.0000077200000000, 0.0001657100000000, 0.0002931700000000 ] - [ -0.0000063900000000, -0.0001640800000000, 0.0000132400000000 ] - [ 0.0002370300000000, -0.0005716000000000, 0.0000542500000000 ] - [ 0.0000328400000000, 0.0000091900000000, 0.0000044700000000 ] - [ 0.0000562500000000, -0.0000097900000000, 0.0000042100000000 ] - [ -0.0003277000000000, 0.0005703000000000, 0.0000569500000000 ] - [ -0.0000005400000000, 0.0006067500000000, 0.0000125600000000 ] - [ -0.0000009700000000, -0.0006066000000000, -0.0000226100000000 ] - [ -0.0000003000000000, 0.0006069400000000, -0.0001118500000000 ] - [ 0.0000004200000000, -0.0006063200000000, 0.0000699200000000 ]- atom: 27 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000763700000000, 0.0006701100000000, 0.0000000000000000 ] - [ -0.0000759600000000, -0.0006287300000000, 0.0000000000000000 ] - [ 0.0004939800000000, 0.0007919400000000, 0.0000000000000000 ] - [ -0.0002785000000000, -0.0006218900000000, 0.0000000000000000 ] - [ -0.0002911300000000, 0.0006765500000000, 0.0000000000000000 ] - [ 0.0993168900000000, 0.0006673200000000, 0.0000000000000000 ] - [ -0.0004327100000000, -0.0000621800000000, 0.0004106700000000 ] - [ 0.0003954200000000, 0.0001487200000000, 0.0003967700000000 ] - [ 0.0003835200000000, -0.0001813400000000, -0.0004049800000000 ] - [ 0.0001909700000000, -0.0001991300000000, -0.0003962800000000 ] - [ 0.0002522500000000, 0.0000663200000000, -0.0002802900000000 ] - [ 0.0001661000000000, 0.0016014400000000, -0.0004317300000000 ] - [ -0.0001872700000000, -0.0001600300000000, 0.0003443700000000 ] - [ 0.0002606300000000, -0.0000326300000000, 0.0002776800000000 ] - [ 0.0001661000000000, 0.0016014400000000, 0.0004317300000000 ] - [ 0.0002522500000000, 0.0000663200000000, 0.0002802900000000 ] - [ 0.0002606300000000, -0.0000326300000000, -0.0002776800000000 ] - [ -0.0001872700000000, -0.0001600300000000, -0.0003443700000000 ] - [ 0.0000900300000000, -0.0001621500000000, 0.0004217300000000 ] - [ 0.0000627100000000, 0.0000149400000000, 0.0004484400000000 ] - [ 0.0000900300000000, -0.0001621500000000, -0.0004217300000000 ] - [ 0.0000627100000000, 0.0000149400000000, -0.0004484400000000 ] - [ 0.0108490600000000, 0.0243218600000000, 0.0000000000000000 ] - [ -0.0003149300000000, -0.0002705900000000, 0.0000000000000000 ] - [ -0.0003954800000000, 0.0003405800000000, 0.0000000000000000 ] - [ 0.0004595000000000, -0.0006585000000000, 0.0000000000000000 ] - [ -0.1394667900000000, -0.0073917300000000, 0.0000000000000000 ] - [ 0.0000017800000000, 0.0004580100000000, 0.0000000000000000 ] - [ 0.0001289600000000, -0.0005185100000000, 0.0000000000000000 ] - [ -0.0005234500000000, 0.0002979100000000, 0.0000000000000000 ] - [ 0.0004993300000000, -0.0001065100000000, 0.0003506100000000 ] - [ -0.0003946700000000, 0.0004212100000000, 0.0002675700000000 ] - [ -0.0005228100000000, -0.0000747100000000, -0.0003448000000000 ] - [ 0.0005014200000000, 0.0001853800000000, -0.0003892000000000 ] - [ -0.0003946700000000, 0.0004212100000000, -0.0002675700000000 ] - [ 0.0004993300000000, -0.0001065100000000, -0.0003506100000000 ] - [ 0.0005014200000000, 0.0001853800000000, 0.0003892000000000 ] - [ -0.0005228100000000, -0.0000747100000000, 0.0003448000000000 ] - [ 0.0003835200000000, -0.0001813400000000, 0.0004049800000000 ] - [ 0.0001909700000000, -0.0001991300000000, 0.0003962800000000 ] - [ -0.0004327100000000, -0.0000621800000000, -0.0004106700000000 ] - [ 0.0003954200000000, 0.0001487200000000, -0.0003967700000000 ] - [ 0.0000093900000000, 0.0006272600000000, 0.0000000000000000 ] - [ 0.0005805700000000, -0.0003855900000000, 0.0000000000000000 ] - [ 0.0002196800000000, 0.0006960000000000, 0.0000000000000000 ] - [ -0.0003323200000000, -0.0005769100000000, 0.0000000000000000 ] - [ -0.0007411500000000, -0.0004022500000000, 0.0000000000000000 ] - [ 0.0002050200000000, -0.0006901200000000, 0.0000000000000000 ] - [ -0.0003318000000000, -0.0001722600000000, 0.0005053700000000 ] - [ 0.0002676000000000, 0.0000162900000000, 0.0003925900000000 ] - [ 0.0076305300000000, -0.0028414300000000, 0.0039608700000000 ] - [ -0.0003683400000000, 0.0002021900000000, -0.0004042000000000 ] - [ 0.0008049500000000, -0.0036051300000000, 0.0002697500000000 ] - [ -0.0002525500000000, -0.0000559500000000, -0.0003023100000000 ] - [ -0.0002627500000000, 0.0000284100000000, 0.0003176400000000 ] - [ 0.0003421300000000, 0.0001994600000000, 0.0004211900000000 ] - [ -0.0002525500000000, -0.0000559500000000, 0.0003023100000000 ] - [ 0.0008049500000000, -0.0036051300000000, -0.0002697500000000 ] - [ 0.0003421300000000, 0.0001994600000000, -0.0004211900000000 ] - [ -0.0002627500000000, 0.0000284100000000, -0.0003176400000000 ] - [ -0.0000048500000000, -0.0010780900000000, 0.0005159700000000 ] - [ -0.0000215800000000, 0.0002010400000000, 0.0004463100000000 ] - [ -0.0000048500000000, -0.0010780900000000, -0.0005159700000000 ] - [ -0.0000215800000000, 0.0002010400000000, -0.0004463100000000 ] - [ 0.0002641700000000, 0.0002863900000000, 0.0000000000000000 ] - [ -0.0008083400000000, -0.0014986700000000, 0.0000000000000000 ] - [ -0.0007178500000000, 0.0003825700000000, 0.0000000000000000 ] - [ 0.0002812100000000, -0.0002922500000000, 0.0000000000000000 ] - [ 0.0000300500000000, -0.0004984400000000, 0.0000000000000000 ] - [ 0.0010861000000000, 0.0000553100000000, 0.0000000000000000 ] - [ 0.0004468600000000, -0.0004446400000000, 0.0000000000000000 ] - [ 0.0000273600000000, 0.0004799900000000, 0.0000000000000000 ] - [ 0.0039834900000000, -0.0042882900000000, 0.0002129700000000 ] - [ -0.0004875300000000, 0.0000806900000000, 0.0003342400000000 ] - [ -0.0004185400000000, 0.0001706600000000, -0.0001695900000000 ] - [ 0.0006179300000000, 0.0001330100000000, -0.0002850900000000 ] - [ -0.0004875300000000, 0.0000806900000000, -0.0003342400000000 ] - [ 0.0039834900000000, -0.0042882900000000, -0.0002129700000000 ] - [ 0.0006179300000000, 0.0001330100000000, 0.0002850900000000 ] - [ -0.0004185400000000, 0.0001706600000000, 0.0001695900000000 ] - [ 0.0076305300000000, -0.0028414300000000, -0.0039608700000000 ] - [ -0.0003683400000000, 0.0002021900000000, 0.0004042000000000 ] - [ -0.0003318000000000, -0.0001722600000000, -0.0005053700000000 ] - [ 0.0002676000000000, 0.0000162900000000, -0.0003925900000000 ] - [ -0.0000057200000000, 0.0001058700000000, 0.0000000000000000 ] - [ 0.0000280000000000, -0.0001313500000000, 0.0000000000000000 ] - [ 0.0000592200000000, 0.0001123700000000, 0.0000000000000000 ] - [ -0.0002432700000000, 0.0000339200000000, 0.0000000000000000 ] - [ 0.0000789700000000, 0.0000119500000000, -0.0000084400000000 ] - [ 0.0009144400000000, -0.0002878000000000, 0.0005964900000000 ] - [ 0.0009144400000000, -0.0002878000000000, -0.0005964900000000 ] - [ 0.0000789700000000, 0.0000119500000000, 0.0000084400000000 ] - [ 0.0000780500000000, 0.0001449800000000, 0.0000000000000000 ] - [ 0.0024626900000000, 0.0033635300000000, 0.0000000000000000 ] - [ 0.0002983900000000, 0.0002914800000000, 0.0000000000000000 ] - [ 0.0000436800000000, -0.0000620100000000, 0.0000000000000000 ] - [ -0.0001219100000000, 0.0000372400000000, -0.0000286300000000 ] - [ 0.0000387100000000, -0.0000348500000000, 0.0000057600000000 ] - [ 0.0000387100000000, -0.0000348500000000, -0.0000057600000000 ] - [ -0.0001219100000000, 0.0000372400000000, 0.0000286300000000 ] - [ -0.0002524600000000, 0.0007387500000000, 0.0000000000000000 ] - [ -0.0003199800000000, -0.0007868700000000, 0.0000000000000000 ] - [ 0.0000118100000000, 0.0007290300000000, 0.0000000000000000 ] - [ 0.0001136700000000, -0.0007656400000000, 0.0000000000000000 ]- atom: 27 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000747300000000, 0.0007467400000000, 0.0000000000000000 ] - [ 0.0000745100000000, -0.0007888800000000, 0.0000000000000000 ] - [ -0.0000003900000000, 0.0005990000000000, 0.0000000000000000 ] - [ -0.0002150200000000, -0.0007684700000000, 0.0000000000000000 ] - [ -0.0001993100000000, 0.0007106400000000, 0.0000000000000000 ] - [ -0.0934119000000000, -0.0018370700000000, 0.0000000000000000 ] - [ -0.0003173500000000, -0.0003274200000000, 0.0003936500000000 ] - [ 0.0003540500000000, 0.0002428200000000, 0.0004066500000000 ] - [ 0.0003657600000000, -0.0002103900000000, -0.0003987900000000 ] - [ -0.0009346200000000, 0.0005910500000000, -0.0004139100000000 ] - [ 0.0002522100000000, 0.0000358800000000, -0.0003074800000000 ] - [ -0.0006679300000000, -0.0016984900000000, -0.0001502900000000 ] - [ -0.0003159100000000, 0.0002625900000000, 0.0002475100000000 ] - [ 0.0002437800000000, -0.0000685600000000, 0.0003099900000000 ] - [ -0.0006679300000000, -0.0016984900000000, 0.0001502900000000 ] - [ 0.0002522100000000, 0.0000358800000000, 0.0003074800000000 ] - [ 0.0002437800000000, -0.0000685600000000, -0.0003099900000000 ] - [ -0.0003159100000000, 0.0002625900000000, -0.0002475100000000 ] - [ -0.0000889000000000, -0.0001881000000000, 0.0004758700000000 ] - [ -0.0000615600000000, 0.0003348400000000, 0.0004496800000000 ] - [ -0.0000889000000000, -0.0001881000000000, -0.0004758700000000 ] - [ -0.0000615600000000, 0.0003348400000000, -0.0004496800000000 ] - [ -0.0100514100000000, -0.0234499300000000, 0.0000000000000000 ] - [ -0.0002682300000000, -0.0002879000000000, 0.0000000000000000 ] - [ -0.0001882000000000, 0.0002178200000000, 0.0000000000000000 ] - [ 0.0001265700000000, 0.0000955100000000, 0.0000000000000000 ] - [ 0.1338488800000000, 0.0061164500000000, 0.0000000000000000 ] - [ -0.0000573700000000, 0.0004724500000000, 0.0000000000000000 ] - [ -0.0001831100000000, -0.0004093500000000, 0.0000000000000000 ] - [ 0.0005724300000000, 0.0006343000000000, 0.0000000000000000 ] - [ 0.0004737600000000, -0.0001227500000000, 0.0003460700000000 ] - [ -0.0005774700000000, -0.0001912700000000, 0.0004273800000000 ] - [ -0.0004509600000000, -0.0001537400000000, -0.0003516800000000 ] - [ 0.0004713200000000, 0.0000442400000000, -0.0003072200000000 ] - [ -0.0005774700000000, -0.0001912700000000, -0.0004273800000000 ] - [ 0.0004737600000000, -0.0001227500000000, -0.0003460700000000 ] - [ 0.0004713200000000, 0.0000442400000000, 0.0003072200000000 ] - [ -0.0004509600000000, -0.0001537400000000, 0.0003516800000000 ] - [ 0.0003657600000000, -0.0002103900000000, 0.0003987900000000 ] - [ -0.0009346200000000, 0.0005910500000000, 0.0004139100000000 ] - [ -0.0003173500000000, -0.0003274200000000, -0.0003936500000000 ] - [ 0.0003540500000000, 0.0002428200000000, -0.0004066500000000 ] - [ -0.0000086800000000, 0.0007889800000000, 0.0000000000000000 ] - [ -0.0005898200000000, -0.0010309400000000, 0.0000000000000000 ] - [ 0.0002699000000000, 0.0006928100000000, 0.0000000000000000 ] - [ -0.0001553300000000, -0.0008082200000000, 0.0000000000000000 ] - [ 0.0002469000000000, 0.0017832700000000, 0.0000000000000000 ] - [ 0.0002854300000000, -0.0006990000000000, 0.0000000000000000 ] - [ -0.0004213600000000, -0.0002200000000000, 0.0002977800000000 ] - [ 0.0004796600000000, 0.0003760700000000, 0.0004120000000000 ] - [ -0.0068763400000000, 0.0023588800000000, -0.0047585500000000 ] - [ -0.0003808000000000, 0.0001891200000000, -0.0003981100000000 ] - [ -0.0002901600000000, 0.0036565200000000, -0.0009031900000000 ] - [ -0.0002517900000000, -0.0000452200000000, -0.0002862900000000 ] - [ -0.0002411800000000, 0.0000720900000000, 0.0002710800000000 ] - [ 0.0001631000000000, -0.0002976500000000, 0.0001671400000000 ] - [ -0.0002517900000000, -0.0000452200000000, 0.0002862900000000 ] - [ -0.0002901600000000, 0.0036565200000000, 0.0009031900000000 ] - [ 0.0001631000000000, -0.0002976500000000, -0.0001671400000000 ] - [ -0.0002411800000000, 0.0000720900000000, -0.0002710800000000 ] - [ 0.0000110300000000, 0.0007522000000000, 0.0004151600000000 ] - [ 0.0000215900000000, 0.0001497100000000, 0.0004491400000000 ] - [ 0.0000110300000000, 0.0007522000000000, -0.0004151600000000 ] - [ 0.0000215900000000, 0.0001497100000000, -0.0004491400000000 ] - [ 0.0003194800000000, 0.0002731200000000, 0.0000000000000000 ] - [ 0.0002099500000000, 0.0009281400000000, 0.0000000000000000 ] - [ 0.0001289100000000, 0.0001735900000000, 0.0000000000000000 ] - [ 0.0003020600000000, -0.0002672100000000, 0.0000000000000000 ] - [ 0.0000248700000000, -0.0004335500000000, 0.0000000000000000 ] - [ -0.0011325600000000, 0.0008679400000000, 0.0000000000000000 ] - [ -0.0004961800000000, -0.0004903200000000, 0.0000000000000000 ] - [ 0.0000278000000000, 0.0004517000000000, 0.0000000000000000 ] - [ -0.0030228900000000, 0.0041277300000000, 0.0005117400000000 ] - [ -0.0004862900000000, 0.0001485400000000, 0.0003609200000000 ] - [ -0.0005442500000000, -0.0004174900000000, -0.0005357400000000 ] - [ 0.0003557500000000, 0.0000954800000000, -0.0004091000000000 ] - [ -0.0004862900000000, 0.0001485400000000, -0.0003609200000000 ] - [ -0.0030228900000000, 0.0041277300000000, -0.0005117400000000 ] - [ 0.0003557500000000, 0.0000954800000000, 0.0004091000000000 ] - [ -0.0005442500000000, -0.0004174900000000, 0.0005357400000000 ] - [ -0.0068763400000000, 0.0023588800000000, 0.0047585500000000 ] - [ -0.0003808000000000, 0.0001891200000000, 0.0003981100000000 ] - [ -0.0004213600000000, -0.0002200000000000, -0.0002977800000000 ] - [ 0.0004796600000000, 0.0003760700000000, -0.0004120000000000 ] - [ -0.0000062600000000, 0.0002223900000000, 0.0000000000000000 ] - [ -0.0000151700000000, -0.0001964300000000, 0.0000000000000000 ] - [ -0.0000460600000000, 0.0002154300000000, 0.0000000000000000 ] - [ 0.0002280800000000, -0.0003613100000000, 0.0000000000000000 ] - [ -0.0001658800000000, -0.0000118700000000, 0.0000084800000000 ] - [ -0.0008094400000000, 0.0002847700000000, -0.0005874200000000 ] - [ -0.0008094400000000, 0.0002847700000000, 0.0005874200000000 ] - [ -0.0001658800000000, -0.0000118700000000, -0.0000084800000000 ] - [ -0.0000875500000000, 0.0001840500000000, 0.0000000000000000 ] - [ -0.0024551600000000, -0.0037405200000000, 0.0000000000000000 ] - [ -0.0002837800000000, 0.0000429900000000, 0.0000000000000000 ] - [ -0.0000572700000000, -0.0002682600000000, 0.0000000000000000 ] - [ 0.0000260700000000, -0.0000409400000000, 0.0000305000000000 ] - [ 0.0000518100000000, 0.0000342800000000, -0.0000050200000000 ] - [ 0.0000518100000000, 0.0000342800000000, 0.0000050200000000 ] - [ 0.0000260700000000, -0.0000409400000000, -0.0000305000000000 ] - [ 0.0002492300000000, 0.0004767300000000, 0.0000000000000000 ] - [ 0.0003176100000000, -0.0004285500000000, 0.0000000000000000 ] - [ -0.0000141500000000, 0.0004880300000000, 0.0000000000000000 ] - [ -0.0001140000000000, -0.0004420600000000, 0.0000000000000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000795700000000, 0.0006844600000000, 0.0000000000000000 ] - [ 0.0001091600000000, -0.0006592700000000, 0.0000000000000000 ] - [ 0.0002858400000000, 0.0007191400000000, 0.0000000000000000 ] - [ -0.0000833100000000, -0.0005663000000000, 0.0000000000000000 ] - [ -0.0002367500000000, 0.0007044100000000, 0.0000000000000000 ] - [ -0.0067596100000000, 0.0065152000000000, 0.0000000000000000 ] - [ -0.0004959300000000, -0.0001640400000000, 0.0003577000000000 ] - [ 0.0003847800000000, 0.0002176300000000, 0.0004115800000000 ] - [ 0.0003674700000000, -0.0001949400000000, -0.0003962400000000 ] - [ -0.0005006600000000, -0.0000916700000000, -0.0006309300000000 ] - [ 0.0002556200000000, 0.0000147800000000, -0.0003059600000000 ] - [ -0.0005815700000000, 0.0006733900000000, 0.0007737500000000 ] - [ -0.0001203700000000, 0.0002013800000000, 0.0002382700000000 ] - [ 0.0002545000000000, -0.0000844500000000, 0.0003258500000000 ] - [ -0.0005815700000000, 0.0006733900000000, -0.0007737500000000 ] - [ 0.0002556200000000, 0.0000147800000000, 0.0003059600000000 ] - [ 0.0002545000000000, -0.0000844500000000, -0.0003258500000000 ] - [ -0.0001203700000000, 0.0002013800000000, -0.0002382700000000 ] - [ 0.0000010000000000, -0.0001803300000000, 0.0004451200000000 ] - [ -0.0000916000000000, 0.0001475200000000, 0.0005306100000000 ] - [ 0.0000010000000000, -0.0001803300000000, -0.0004451200000000 ] - [ -0.0000916000000000, 0.0001475200000000, -0.0005306100000000 ] - [ 0.0020042100000000, 0.0116139900000000, 0.0000000000000000 ] - [ -0.0002787000000000, -0.0002875400000000, 0.0000000000000000 ] - [ -0.0003389000000000, 0.0003279400000000, 0.0000000000000000 ] - [ 0.0002256800000000, -0.0002755100000000, 0.0000000000000000 ] - [ -0.0061511800000000, -0.1054934900000000, 0.0000000000000000 ] - [ -0.0000367000000000, 0.0004584300000000, 0.0000000000000000 ] - [ 0.0000253400000000, -0.0008874300000000, 0.0000000000000000 ] - [ 0.0001984100000000, 0.0002793700000000, 0.0000000000000000 ] - [ 0.0004884000000000, -0.0001086900000000, 0.0003358700000000 ] - [ -0.0003797300000000, 0.0000629800000000, 0.0000855400000000 ] - [ -0.0005300400000000, -0.0000568400000000, -0.0003601100000000 ] - [ 0.0004507500000000, 0.0001147500000000, -0.0003683900000000 ] - [ -0.0003797300000000, 0.0000629800000000, -0.0000855400000000 ] - [ 0.0004884000000000, -0.0001086900000000, -0.0003358700000000 ] - [ 0.0004507500000000, 0.0001147500000000, 0.0003683900000000 ] - [ -0.0005300400000000, -0.0000568400000000, 0.0003601100000000 ] - [ 0.0003674700000000, -0.0001949400000000, 0.0003962400000000 ] - [ -0.0005006600000000, -0.0000916700000000, 0.0006309300000000 ] - [ -0.0004959300000000, -0.0001640400000000, -0.0003577000000000 ] - [ 0.0003847800000000, 0.0002176300000000, -0.0004115800000000 ] - [ -0.0001092200000000, 0.0008687700000000, 0.0000000000000000 ] - [ -0.0017596300000000, -0.0004170700000000, 0.0000000000000000 ] - [ 0.0003493900000000, 0.0006665100000000, 0.0000000000000000 ] - [ -0.0003614800000000, -0.0003598500000000, 0.0000000000000000 ] - [ -0.0003577600000000, 0.0007832000000000, 0.0000000000000000 ] - [ 0.0003120700000000, -0.0006883300000000, 0.0000000000000000 ] - [ -0.0002268500000000, -0.0002422900000000, 0.0003624800000000 ] - [ 0.0001766100000000, 0.0000222700000000, 0.0005488700000000 ] - [ 0.0005914100000000, 0.0239740700000000, -0.0213020900000000 ] - [ -0.0003865100000000, 0.0001781400000000, -0.0004079300000000 ] - [ 0.0097168500000000, 0.0128433100000000, 0.0012524000000000 ] - [ -0.0002590800000000, -0.0000245500000000, -0.0002834900000000 ] - [ -0.0002273900000000, 0.0001701700000000, 0.0002639800000000 ] - [ 0.0002682700000000, 0.0000421300000000, 0.0003203400000000 ] - [ -0.0002590800000000, -0.0000245500000000, 0.0002834900000000 ] - [ 0.0097168500000000, 0.0128433100000000, -0.0012524000000000 ] - [ 0.0002682700000000, 0.0000421300000000, -0.0003203400000000 ] - [ -0.0002273900000000, 0.0001701700000000, -0.0002639800000000 ] - [ -0.0009481300000000, -0.0016340100000000, -0.0011157900000000 ] - [ 0.0000875900000000, 0.0000473800000000, 0.0005885600000000 ] - [ -0.0009481300000000, -0.0016340100000000, 0.0011157900000000 ] - [ 0.0000875900000000, 0.0000473800000000, -0.0005885600000000 ] - [ 0.0003448500000000, 0.0002843400000000, 0.0000000000000000 ] - [ 0.0004007700000000, 0.0002207300000000, 0.0000000000000000 ] - [ -0.0001135500000000, -0.0001215100000000, 0.0000000000000000 ] - [ 0.0003621500000000, -0.0002395200000000, 0.0000000000000000 ] - [ -0.0000038400000000, -0.0004424400000000, 0.0000000000000000 ] - [ -0.0004349600000000, 0.0006414300000000, 0.0000000000000000 ] - [ -0.0000517200000000, -0.0007159800000000, 0.0000000000000000 ] - [ 0.0000147100000000, 0.0004236600000000, 0.0000000000000000 ] - [ -0.0030900100000000, 0.0033244700000000, -0.0018725100000000 ] - [ -0.0004527600000000, 0.0002414800000000, 0.0003829000000000 ] - [ -0.0006790500000000, 0.0006829700000000, -0.0001328300000000 ] - [ 0.0005595200000000, 0.0002345400000000, -0.0003667800000000 ] - [ -0.0004527600000000, 0.0002414800000000, -0.0003829000000000 ] - [ -0.0030900100000000, 0.0033244700000000, 0.0018725100000000 ] - [ 0.0005595200000000, 0.0002345400000000, 0.0003667800000000 ] - [ -0.0006790500000000, 0.0006829700000000, 0.0001328300000000 ] - [ 0.0005914100000000, 0.0239740700000000, 0.0213020900000000 ] - [ -0.0003865100000000, 0.0001781400000000, 0.0004079300000000 ] - [ -0.0002268500000000, -0.0002422900000000, -0.0003624800000000 ] - [ 0.0001766100000000, 0.0000222700000000, -0.0005488700000000 ] - [ -0.0000646500000000, 0.0001400300000000, 0.0000000000000000 ] - [ -0.0000820400000000, -0.0000989900000000, 0.0000000000000000 ] - [ -0.0000464100000000, 0.0001511800000000, 0.0000000000000000 ] - [ -0.0005104000000000, -0.0000033800000000, 0.0000000000000000 ] - [ -0.0000810800000000, -0.0000253600000000, -0.0000293000000000 ] - [ -0.0000173900000000, -0.0000520900000000, 0.0003866800000000 ] - [ -0.0000173900000000, -0.0000520900000000, -0.0003866800000000 ] - [ -0.0000810800000000, -0.0000253600000000, 0.0000293000000000 ] - [ -0.0002582300000000, 0.0000935300000000, 0.0000000000000000 ] - [ 0.0040137500000000, 0.0053657000000000, 0.0000000000000000 ] - [ -0.0004497600000000, -0.0004290900000000, 0.0000000000000000 ] - [ -0.0000340900000000, -0.0001022500000000, 0.0000000000000000 ] - [ 0.0004250000000000, 0.0002628700000000, 0.0001459200000000 ] - [ -0.0000530400000000, 0.0000692900000000, -0.0000538500000000 ] - [ -0.0000530400000000, 0.0000692900000000, 0.0000538500000000 ] - [ 0.0004250000000000, 0.0002628700000000, -0.0001459200000000 ] - [ -0.0000045100000000, 0.0006559300000000, 0.0000000000000000 ] - [ -0.0001858600000000, -0.0007224900000000, 0.0000000000000000 ] - [ 0.0002109100000000, 0.0002399100000000, 0.0000000000000000 ] - [ -0.0000367000000000, -0.0006599300000000, 0.0000000000000000 ]- atom: 27 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000777000000000, 0.0007320300000000, 0.0000000000000000 ] - [ -0.0001095500000000, -0.0007570400000000, 0.0000000000000000 ] - [ 0.0002053500000000, 0.0006683700000000, 0.0000000000000000 ] - [ -0.0004086500000000, -0.0008217100000000, 0.0000000000000000 ] - [ -0.0002528100000000, 0.0006817700000000, 0.0000000000000000 ] - [ 0.0066508200000000, -0.0081125200000000, 0.0000000000000000 ] - [ -0.0002547500000000, -0.0002276700000000, 0.0004460100000000 ] - [ 0.0003651700000000, 0.0001739200000000, 0.0003916700000000 ] - [ 0.0003820600000000, -0.0001975300000000, -0.0004075600000000 ] - [ -0.0002491700000000, 0.0004767000000000, -0.0001778800000000 ] - [ 0.0002482900000000, 0.0000872000000000, -0.0002822700000000 ] - [ 0.0000766600000000, -0.0007554400000000, -0.0013489500000000 ] - [ -0.0003801100000000, -0.0000964000000000, 0.0003487300000000 ] - [ 0.0002492800000000, -0.0000165000000000, 0.0002626200000000 ] - [ 0.0000766600000000, -0.0007554400000000, 0.0013489500000000 ] - [ 0.0002482900000000, 0.0000872000000000, 0.0002822700000000 ] - [ 0.0002492800000000, -0.0000165000000000, -0.0002626200000000 ] - [ -0.0003801100000000, -0.0000964000000000, -0.0003487300000000 ] - [ -0.0000009400000000, -0.0001724300000000, 0.0004511800000000 ] - [ 0.0000903600000000, 0.0002015900000000, 0.0003657700000000 ] - [ -0.0000009400000000, -0.0001724300000000, -0.0004511800000000 ] - [ 0.0000903600000000, 0.0002015900000000, -0.0003657700000000 ] - [ -0.0013842100000000, -0.0110405500000000, 0.0000000000000000 ] - [ -0.0003037000000000, -0.0002683300000000, 0.0000000000000000 ] - [ -0.0002446800000000, 0.0002292500000000, 0.0000000000000000 ] - [ 0.0003575000000000, -0.0002778900000000, 0.0000000000000000 ] - [ 0.0073422000000000, 0.1035727500000000, 0.0000000000000000 ] - [ -0.0000213900000000, 0.0004713700000000, 0.0000000000000000 ] - [ -0.0000830000000000, -0.0000433700000000, 0.0000000000000000 ] - [ -0.0001390200000000, 0.0006566600000000, 0.0000000000000000 ] - [ 0.0004840300000000, -0.0001197600000000, 0.0003600400000000 ] - [ -0.0005859200000000, 0.0001676700000000, 0.0006061300000000 ] - [ -0.0004427700000000, -0.0001713400000000, -0.0003355100000000 ] - [ 0.0005214900000000, 0.0001158800000000, -0.0003280900000000 ] - [ -0.0005859200000000, 0.0001676700000000, -0.0006061300000000 ] - [ 0.0004840300000000, -0.0001197600000000, -0.0003600400000000 ] - [ 0.0005214900000000, 0.0001158800000000, 0.0003280900000000 ] - [ -0.0004427700000000, -0.0001713400000000, 0.0003355100000000 ] - [ 0.0003820600000000, -0.0001975300000000, 0.0004075600000000 ] - [ -0.0002491700000000, 0.0004767000000000, 0.0001778800000000 ] - [ -0.0002547500000000, -0.0002276700000000, -0.0004460100000000 ] - [ 0.0003651700000000, 0.0001739200000000, -0.0003916700000000 ] - [ 0.0001105600000000, 0.0005464700000000, 0.0000000000000000 ] - [ 0.0017522500000000, -0.0010120200000000, 0.0000000000000000 ] - [ 0.0001434500000000, 0.0007205500000000, 0.0000000000000000 ] - [ -0.0001375600000000, -0.0010369600000000, 0.0000000000000000 ] - [ -0.0001396700000000, 0.0006077600000000, 0.0000000000000000 ] - [ 0.0001802800000000, -0.0006992600000000, 0.0000000000000000 ] - [ -0.0005216800000000, -0.0001510600000000, 0.0004421500000000 ] - [ 0.0005754500000000, 0.0003725100000000, 0.0002553200000000 ] - [ -0.0001233200000000, -0.0239091000000000, 0.0195713600000000 ] - [ -0.0003632700000000, 0.0002130100000000, -0.0003947900000000 ] - [ -0.0091332700000000, -0.0125652800000000, -0.0017371000000000 ] - [ -0.0002446800000000, -0.0000768600000000, -0.0003049300000000 ] - [ -0.0002763700000000, -0.0000680700000000, 0.0003240000000000 ] - [ 0.0002348300000000, -0.0001453800000000, 0.0002642100000000 ] - [ -0.0002446800000000, -0.0000768600000000, 0.0003049300000000 ] - [ -0.0091332700000000, -0.0125652800000000, 0.0017371000000000 ] - [ 0.0002348300000000, -0.0001453800000000, -0.0002642100000000 ] - [ -0.0002763700000000, -0.0000680700000000, -0.0003240000000000 ] - [ 0.0009475200000000, 0.0012766700000000, 0.0020086900000000 ] - [ -0.0000881900000000, 0.0003044500000000, 0.0003064500000000 ] - [ 0.0009475200000000, 0.0012766700000000, -0.0020086900000000 ] - [ -0.0000881900000000, 0.0003044500000000, -0.0003064500000000 ] - [ 0.0002392800000000, 0.0002719200000000, 0.0000000000000000 ] - [ -0.0009885600000000, -0.0007843700000000, 0.0000000000000000 ] - [ -0.0004703400000000, 0.0006849600000000, 0.0000000000000000 ] - [ 0.0002227100000000, -0.0003165400000000, 0.0000000000000000 ] - [ 0.0000603500000000, -0.0004879800000000, 0.0000000000000000 ] - [ 0.0003785200000000, 0.0002889000000000, 0.0000000000000000 ] - [ -0.0000050200000000, -0.0002136200000000, 0.0000000000000000 ] - [ 0.0000421600000000, 0.0005056100000000, 0.0000000000000000 ] - [ 0.0040345100000000, -0.0035349600000000, 0.0025896900000000 ] - [ -0.0005203600000000, -0.0000111500000000, 0.0003125300000000 ] - [ -0.0002907800000000, -0.0009111100000000, -0.0005610200000000 ] - [ 0.0004108300000000, -0.0000061100000000, -0.0003295600000000 ] - [ -0.0005203600000000, -0.0000111500000000, -0.0003125300000000 ] - [ 0.0040345100000000, -0.0035349600000000, -0.0025896900000000 ] - [ 0.0004108300000000, -0.0000061100000000, 0.0003295600000000 ] - [ -0.0002907800000000, -0.0009111100000000, 0.0005610200000000 ] - [ -0.0001233200000000, -0.0239091000000000, -0.0195713600000000 ] - [ -0.0003632700000000, 0.0002130100000000, 0.0003947900000000 ] - [ -0.0005216800000000, -0.0001510600000000, -0.0004421500000000 ] - [ 0.0005754500000000, 0.0003725100000000, -0.0002553200000000 ] - [ 0.0000528100000000, 0.0001867000000000, 0.0000000000000000 ] - [ 0.0000935800000000, -0.0002295600000000, 0.0000000000000000 ] - [ 0.0000582300000000, 0.0001761800000000, 0.0000000000000000 ] - [ 0.0004955300000000, -0.0003257900000000, 0.0000000000000000 ] - [ -0.0000078000000000, 0.0000259400000000, 0.0000291800000000 ] - [ 0.0001069700000000, 0.0000554900000000, -0.0003853400000000 ] - [ 0.0001069700000000, 0.0000554900000000, 0.0003853400000000 ] - [ -0.0000078000000000, 0.0000259400000000, -0.0000291800000000 ] - [ 0.0002440400000000, 0.0002346100000000, 0.0000000000000000 ] - [ -0.0041158000000000, -0.0058248200000000, 0.0000000000000000 ] - [ 0.0004607500000000, 0.0007582500000000, 0.0000000000000000 ] - [ 0.0000215500000000, -0.0002247400000000, 0.0000000000000000 ] - [ -0.0005091800000000, -0.0002659500000000, -0.0001457200000000 ] - [ 0.0001399400000000, -0.0000695200000000, 0.0000539000000000 ] - [ 0.0001399400000000, -0.0000695200000000, -0.0000539000000000 ] - [ -0.0005091800000000, -0.0002659500000000, 0.0001457200000000 ] - [ 0.0000045500000000, 0.0005573600000000, 0.0000000000000000 ] - [ 0.0001866000000000, -0.0004925400000000, 0.0000000000000000 ] - [ -0.0002097100000000, 0.0009729600000000, 0.0000000000000000 ] - [ 0.0000386400000000, -0.0005536600000000, 0.0000000000000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000500000000, 0.0007076900000000, 0.0000107400000000 ] - [ -0.0000004500000000, -0.0007079000000000, -0.0000187200000000 ] - [ 0.0002459200000000, 0.0006945400000000, -0.0000577100000000 ] - [ -0.0002458700000000, -0.0006943600000000, 0.0000975700000000 ] - [ -0.0002442800000000, 0.0006929000000000, 0.0000017100000000 ] - [ 0.0000413300000000, -0.0006594000000000, 0.0138547800000000 ] - [ -0.0003642500000000, -0.0001903300000000, 0.0004347000000000 ] - [ 0.0003739200000000, 0.0001626400000000, 0.0003834100000000 ] - [ 0.0003723500000000, -0.0001970800000000, -0.0004031400000000 ] - [ -0.0002674200000000, 0.0003502500000000, -0.0003385000000000 ] - [ 0.0002522600000000, 0.0000512900000000, -0.0002925000000000 ] - [ -0.0000560100000000, -0.0000069100000000, 0.0005338400000000 ] - [ -0.0002845000000000, 0.0000916100000000, 0.0002150900000000 ] - [ 0.0002767100000000, -0.0000769800000000, 0.0003193000000000 ] - [ -0.0004514900000000, -0.0000864100000000, 0.0011255200000000 ] - [ 0.0002520800000000, 0.0000508400000000, 0.0002954000000000 ] - [ 0.0002271900000000, -0.0000243700000000, -0.0002690400000000 ] - [ -0.0002193700000000, 0.0000093400000000, -0.0003732400000000 ] - [ -0.0000210700000000, -0.0001705800000000, 0.0004372800000000 ] - [ 0.0000375900000000, 0.0001352900000000, 0.0004475400000000 ] - [ 0.0000214300000000, -0.0001803100000000, -0.0004593900000000 ] - [ -0.0000369600000000, 0.0002143500000000, -0.0004479500000000 ] - [ 0.0002768100000000, 0.0002495000000000, 0.0073448700000000 ] - [ -0.0002911500000000, -0.0002788000000000, -0.0000071900000000 ] - [ -0.0002914700000000, 0.0002792200000000, -0.0000129400000000 ] - [ 0.0002924900000000, -0.0002805700000000, -0.0000285800000000 ] - [ 0.0006548800000000, -0.0019684700000000, -0.1000923000000000 ] - [ -0.0000286300000000, 0.0004645200000000, -0.0000011500000000 ] - [ -0.0000289000000000, -0.0004645900000000, -0.0001350400000000 ] - [ 0.0000269800000000, 0.0004647500000000, -0.0000965800000000 ] - [ 0.0004859300000000, -0.0001184900000000, 0.0003508600000000 ] - [ -0.0004215900000000, 0.0001870400000000, 0.0004446900000000 ] - [ -0.0005061200000000, -0.0001242200000000, -0.0003262600000000 ] - [ 0.0004670800000000, 0.0000863400000000, -0.0003424200000000 ] - [ -0.0005508800000000, 0.0000449900000000, -0.0002510100000000 ] - [ 0.0004870200000000, -0.0001114300000000, -0.0003458400000000 ] - [ 0.0005067000000000, 0.0001449300000000, 0.0003541200000000 ] - [ -0.0004670500000000, -0.0001055700000000, 0.0003703000000000 ] - [ 0.0003766400000000, -0.0001947600000000, 0.0004005300000000 ] - [ -0.0004793500000000, 0.0000362000000000, 0.0004706100000000 ] - [ -0.0003841400000000, -0.0002016600000000, -0.0003692100000000 ] - [ 0.0003750600000000, 0.0002283600000000, -0.0004195400000000 ] - [ 0.0000000600000000, 0.0007066100000000, -0.0000621300000000 ] - [ -0.0000062400000000, -0.0007051300000000, 0.0001572000000000 ] - [ 0.0002444400000000, 0.0006936500000000, -0.0000083300000000 ] - [ -0.0002459400000000, -0.0006923300000000, 0.0001024200000000 ] - [ -0.0002459500000000, 0.0006904900000000, 0.0006192100000000 ] - [ 0.0002447000000000, -0.0006938700000000, -0.0000016600000000 ] - [ -0.0002759900000000, -0.0002844500000000, 0.0004336700000000 ] - [ 0.0003089700000000, 0.0002093200000000, 0.0004837700000000 ] - [ 0.0025317400000000, -0.0273595600000000, 0.0415583500000000 ] - [ -0.0003740400000000, 0.0001917100000000, -0.0003925300000000 ] - [ 0.0090391600000000, 0.0047764500000000, -0.0030985500000000 ] - [ -0.0002500200000000, -0.0000482500000000, -0.0002969800000000 ] - [ -0.0002208300000000, -0.0000167400000000, 0.0002766600000000 ] - [ 0.0002130900000000, -0.0000908300000000, 0.0002844800000000 ] - [ -0.0002543000000000, -0.0000526100000000, 0.0002917300000000 ] - [ -0.0085624100000000, -0.0046535600000000, -0.0025588600000000 ] - [ 0.0002910100000000, -0.0000090600000000, -0.0003051600000000 ] - [ -0.0002831400000000, 0.0001184300000000, -0.0003116200000000 ] - [ -0.0006303200000000, -0.0000995400000000, 0.0006317800000000 ] - [ -0.0000078300000000, 0.0001669800000000, 0.0004692900000000 ] - [ 0.0006170600000000, -0.0002598500000000, -0.0002634200000000 ] - [ 0.0000081000000000, 0.0001839500000000, -0.0004259800000000 ] - [ 0.0002914700000000, 0.0002792800000000, 0.0000045800000000 ] - [ -0.0002980300000000, -0.0002877500000000, -0.0003136800000000 ] - [ -0.0002906300000000, 0.0002779500000000, 0.0000585200000000 ] - [ 0.0002914200000000, -0.0002791900000000, 0.0000122200000000 ] - [ 0.0000281600000000, -0.0004654300000000, 0.0000017500000000 ] - [ -0.0000249100000000, 0.0004631900000000, -0.0003486700000000 ] - [ -0.0000290500000000, -0.0004640400000000, -0.0000839600000000 ] - [ 0.0000283800000000, 0.0004649000000000, 0.0000013800000000 ] - [ -0.0015982600000000, -0.0016209300000000, -0.0016251600000000 ] - [ -0.0004826300000000, 0.0001392100000000, 0.0003345300000000 ] - [ -0.0005388200000000, -0.0005126400000000, -0.0003279100000000 ] - [ 0.0005275300000000, 0.0000895700000000, -0.0002855900000000 ] - [ -0.0004909100000000, 0.0000918500000000, -0.0003608800000000 ] - [ 0.0025898000000000, 0.0013444900000000, -0.0023521200000000 ] - [ 0.0004461600000000, 0.0001399900000000, 0.0004094600000000 ] - [ -0.0004305300000000, 0.0002846300000000, 0.0003705700000000 ] - [ -0.0021808300000000, 0.0284932800000000, 0.0437840200000000 ] - [ -0.0003748800000000, 0.0001992100000000, 0.0004096400000000 ] - [ -0.0004724700000000, -0.0001084800000000, -0.0003673100000000 ] - [ 0.0004368200000000, 0.0001768100000000, -0.0003179000000000 ] - [ -0.0000059000000000, 0.0001639000000000, -0.0000100500000000 ] - [ 0.0000064100000000, -0.0001643500000000, -0.0000049500000000 ] - [ 0.0000063000000000, 0.0001639300000000, 0.0000008600000000 ] - [ -0.0000063600000000, -0.0001648600000000, 0.0001260900000000 ] - [ -0.0000415100000000, 0.0000017400000000, -0.0000002400000000 ] - [ -0.0000548600000000, 0.0002390700000000, -0.0000512900000000 ] - [ 0.0001525700000000, -0.0002401700000000, -0.0000552700000000 ] - [ -0.0000470400000000, -0.0000014200000000, -0.0000002600000000 ] - [ -0.0000052700000000, 0.0001643600000000, 0.0000852700000000 ] - [ 0.0000145900000000, -0.0001486200000000, -0.0000693300000000 ] - [ 0.0000080200000000, 0.0001703500000000, 0.0004904200000000 ] - [ -0.0000059400000000, -0.0001633100000000, -0.0000035300000000 ] - [ -0.0000944700000000, -0.0003582000000000, 0.0000428300000000 ] - [ 0.0000214400000000, 0.0000194700000000, 0.0000095300000000 ] - [ 0.0000681500000000, -0.0000200900000000, 0.0000091600000000 ] - [ 0.0000056900000000, 0.0003552300000000, 0.0000431900000000 ] - [ -0.0000008200000000, 0.0006066300000000, 0.0001163200000000 ] - [ 0.0000000400000000, -0.0006065800000000, -0.0001205400000000 ] - [ -0.0000006800000000, 0.0006073700000000, -0.0000840200000000 ] - [ 0.0000010900000000, -0.0006055800000000, 0.0000843600000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000041400000000, 0.0008269300000000, 0.0001563400000000 ] - [ 0.0017942500000000, 0.0059758000000000, 0.0041398400000000 ] - [ 0.0002080800000000, 0.0006866400000000, -0.0000200900000000 ] - [ -0.0001948700000000, -0.0007080400000000, -0.0000331700000000 ] - [ -0.0003057400000000, 0.0006268200000000, -0.0000880700000000 ] - [ 0.0002470500000000, -0.0007072900000000, -0.0000020900000000 ] - [ 0.0017536400000000, -0.0010232500000000, 0.0006561600000000 ] - [ 0.0002386700000000, 0.0001511400000000, 0.0005119700000000 ] - [ 0.0005207000000000, -0.0017849800000000, -0.0030225800000000 ] - [ -0.0003827600000000, 0.0001937900000000, -0.0003972900000000 ] - [ 0.0062772900000000, -0.0025266000000000, 0.0031790700000000 ] - [ -0.0002643800000000, -0.0000675200000000, -0.0002820700000000 ] - [ -0.0002210600000000, 0.0000909800000000, 0.0002783600000000 ] - [ 0.0003177000000000, -0.0000869400000000, 0.0002865000000000 ] - [ -0.0002484100000000, -0.0000632400000000, 0.0002983800000000 ] - [ 0.0003522900000000, 0.0002634700000000, 0.0005437500000000 ] - [ 0.0001955400000000, 0.0000406100000000, -0.0003167300000000 ] - [ -0.0002201500000000, 0.0007588700000000, -0.0002728500000000 ] - [ 0.0387744900000000, 0.0301425100000000, -0.0039063800000000 ] - [ 0.0000079500000000, 0.0002252000000000, 0.0002653600000000 ] - [ -0.0020347600000000, -0.0001381300000000, 0.0015269400000000 ] - [ -0.0000040300000000, 0.0001810300000000, -0.0004549800000000 ] - [ 0.0002939100000000, 0.0002651400000000, 0.0000020100000000 ] - [ -0.0001160400000000, -0.0001578600000000, 0.0001312800000000 ] - [ -0.0002717300000000, 0.0002805900000000, 0.0000179000000000 ] - [ 0.0003162500000000, -0.0002852300000000, 0.0000151000000000 ] - [ 0.0000409200000000, -0.0004631700000000, -0.0000010100000000 ] - [ 0.0000650600000000, 0.0005677400000000, -0.0000642200000000 ] - [ -0.0000637900000000, -0.0004213600000000, -0.0000189100000000 ] - [ 0.0000425200000000, 0.0005009200000000, 0.0000196100000000 ] - [ -0.1295079100000000, 0.0061835000000000, -0.0089135100000000 ] - [ -0.0005397600000000, 0.0000271000000000, 0.0003913900000000 ] - [ -0.0000864600000000, -0.0000009300000000, -0.0008456100000000 ] - [ 0.0003671800000000, 0.0001374600000000, -0.0003261200000000 ] - [ -0.0004453600000000, 0.0001202800000000, -0.0002942000000000 ] - [ 0.0149655500000000, 0.0008791600000000, 0.0014506700000000 ] - [ 0.0006130000000000, 0.0000131400000000, 0.0003772900000000 ] - [ 0.0058096700000000, 0.0003917000000000, -0.0015973500000000 ] - [ 0.0552414200000000, -0.0367498900000000, 0.0108086800000000 ] - [ -0.0003595300000000, 0.0001882000000000, 0.0003716000000000 ] - [ -0.0002947000000000, -0.0003546700000000, -0.0006022000000000 ] - [ 0.0003842900000000, 0.0001941300000000, -0.0003286100000000 ] - [ -0.0000284400000000, 0.0007252000000000, 0.0000056000000000 ] - [ 0.0000023300000000, -0.0007217500000000, 0.0000035700000000 ] - [ 0.0002439900000000, 0.0007341300000000, -0.0000577500000000 ] - [ -0.0001563900000000, -0.0009315400000000, 0.0000063500000000 ] - [ -0.0002416400000000, 0.0006742700000000, -0.0000037800000000 ] - [ 0.0015333400000000, -0.0020513000000000, -0.0016306400000000 ] - [ -0.0003706300000000, -0.0001792800000000, 0.0004005400000000 ] - [ 0.0003617500000000, 0.0002027200000000, 0.0003780800000000 ] - [ 0.0003846500000000, -0.0001937400000000, -0.0004012700000000 ] - [ -0.0003807500000000, -0.0002831200000000, 0.0000838700000000 ] - [ 0.0002497000000000, 0.0000688800000000, -0.0002758400000000 ] - [ 0.0000186100000000, -0.0001042600000000, -0.0004796300000000 ] - [ -0.0002664100000000, 0.0000716500000000, 0.0003514200000000 ] - [ 0.0002675800000000, -0.0001884400000000, 0.0003565000000000 ] - [ 0.0013550100000000, 0.0012011800000000, 0.0003512100000000 ] - [ 0.0002469600000000, 0.0000618500000000, 0.0002767900000000 ] - [ 0.0002303100000000, -0.0000341900000000, -0.0003000100000000 ] - [ -0.0002496000000000, 0.0000681700000000, -0.0002732000000000 ] - [ -0.0000012800000000, -0.0001740500000000, 0.0004525100000000 ] - [ -0.0000014100000000, 0.0001622400000000, 0.0004204400000000 ] - [ -0.0000082400000000, -0.0001702900000000, -0.0004521700000000 ] - [ 0.0000622100000000, 0.0001489000000000, -0.0004362800000000 ] - [ -0.0004886400000000, -0.0002275500000000, -0.0001453200000000 ] - [ -0.0002953300000000, -0.0002732800000000, 0.0000083300000000 ] - [ 0.0000204800000000, 0.0003500400000000, -0.0000278100000000 ] - [ 0.0002996800000000, -0.0002506700000000, -0.0000912000000000 ] - [ 0.0035685900000000, -0.0040576200000000, -0.0021072800000000 ] - [ -0.0000281900000000, 0.0004994800000000, -0.0000036900000000 ] - [ 0.0000364000000000, -0.0002735000000000, -0.0000536600000000 ] - [ 0.0001590800000000, 0.0003907800000000, -0.0000416100000000 ] - [ 0.0004833100000000, -0.0001169000000000, 0.0003493700000000 ] - [ -0.0005172600000000, 0.0001208200000000, 0.0003544700000000 ] - [ -0.0004662700000000, -0.0001077800000000, -0.0003588100000000 ] - [ 0.0005443600000000, 0.0001188600000000, -0.0003868100000000 ] - [ -0.0003785200000000, 0.0002293600000000, -0.0003657900000000 ] - [ 0.0004815600000000, -0.0001179200000000, -0.0003487600000000 ] - [ 0.0005048400000000, 0.0001141500000000, 0.0003448000000000 ] - [ -0.0004843200000000, -0.0001134600000000, 0.0003416400000000 ] - [ 0.0003826200000000, -0.0001921700000000, 0.0004021800000000 ] - [ -0.0004831400000000, 0.0001317400000000, 0.0002577800000000 ] - [ -0.0003534100000000, -0.0002144400000000, -0.0003958300000000 ] - [ 0.0004150700000000, 0.0001698900000000, -0.0004138600000000 ] - [ 0.0001660700000000, 0.0001252600000000, -0.0003396100000000 ] - [ 0.0001547200000000, -0.0003837200000000, -0.0000375100000000 ] - [ -0.0005958500000000, 0.0002067700000000, 0.0001906300000000 ] - [ 0.0000019700000000, -0.0002117100000000, 0.0000822600000000 ] - [ -0.0000455300000000, -0.0000999000000000, 0.0001001500000000 ] - [ -0.0000013900000000, -0.0000608500000000, 0.0000121300000000 ] - [ 0.0000695400000000, -0.0000405800000000, -0.0000159200000000 ] - [ 0.0002013400000000, 0.0007631700000000, 0.0003007500000000 ] - [ -0.0000011500000000, 0.0001644300000000, -0.0000013200000000 ] - [ 0.0000072200000000, -0.0001531300000000, 0.0000019200000000 ] - [ 0.0000107400000000, 0.0001677700000000, 0.0000001300000000 ] - [ 0.0000562600000000, -0.0001439400000000, -0.0000088900000000 ] - [ -0.0000318100000000, -0.0000016900000000, -0.0000038300000000 ] - [ 0.0001043900000000, -0.0000493600000000, -0.0000512200000000 ] - [ -0.0000228000000000, 0.0000263000000000, 0.0000641400000000 ] - [ -0.0000360900000000, -0.0000025900000000, 0.0000067600000000 ] - [ 0.0000987200000000, 0.0006413100000000, -0.0000664000000000 ] - [ -0.0000734500000000, -0.0006028700000000, 0.0000361200000000 ] - [ 0.0000041700000000, 0.0006010100000000, -0.0000130300000000 ] - [ 0.0000185500000000, -0.0005865100000000, 0.0000081500000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000047400000000, 0.0005891800000000, -0.0001585800000000 ] - [ -0.0018142400000000, -0.0074618700000000, -0.0040957900000000 ] - [ 0.0002835500000000, 0.0007015000000000, 0.0000210600000000 ] - [ -0.0002966500000000, -0.0006802600000000, 0.0000316300000000 ] - [ -0.0001863300000000, 0.0007581600000000, 0.0000868300000000 ] - [ 0.0002435900000000, -0.0006799000000000, 0.0000026200000000 ] - [ -0.0025649200000000, 0.0006274400000000, 0.0001479400000000 ] - [ 0.0005095100000000, 0.0002405100000000, 0.0002926800000000 ] - [ 0.0002176100000000, 0.0013635600000000, 0.0022096300000000 ] - [ -0.0003663400000000, 0.0001986100000000, -0.0004064900000000 ] - [ -0.0056335500000000, 0.0025842600000000, -0.0037197400000000 ] - [ -0.0002387300000000, -0.0000352900000000, -0.0003064500000000 ] - [ -0.0002847100000000, 0.0000119200000000, 0.0003119500000000 ] - [ 0.0001859200000000, -0.0000141700000000, 0.0003018600000000 ] - [ -0.0002549400000000, -0.0000396200000000, 0.0002893700000000 ] - [ 0.0001408300000000, -0.0001623400000000, 0.0000506200000000 ] - [ 0.0003071000000000, -0.0001410900000000, -0.0002717400000000 ] - [ -0.0002919700000000, -0.0006655200000000, -0.0003151500000000 ] - [ -0.0400735500000000, -0.0319758600000000, 0.0051694200000000 ] - [ -0.0000081200000000, 0.0001266600000000, 0.0006325900000000 ] - [ 0.0020791600000000, -0.0001970100000000, -0.0024741300000000 ] - [ 0.0000035500000000, 0.0001705000000000, -0.0004416300000000 ] - [ 0.0002895700000000, 0.0002911200000000, -0.0000020600000000 ] - [ -0.0004663800000000, -0.0003978600000000, -0.0001335100000000 ] - [ -0.0003124600000000, 0.0002761200000000, -0.0000173400000000 ] - [ 0.0002679100000000, -0.0002720600000000, -0.0000158900000000 ] - [ 0.0000172500000000, -0.0004671800000000, 0.0000001100000000 ] - [ -0.0001196800000000, 0.0003610500000000, 0.0000650100000000 ] - [ 0.0000063200000000, -0.0005081600000000, 0.0000200100000000 ] - [ 0.0000142000000000, 0.0004296300000000, -0.0000201200000000 ] - [ 0.1298861400000000, -0.0029904900000000, 0.0083646200000000 ] - [ -0.0004322000000000, 0.0002036300000000, 0.0003035500000000 ] - [ -0.0008878700000000, -0.0002313900000000, 0.0001519700000000 ] - [ 0.0006052300000000, 0.0000920200000000, -0.0003698400000000 ] - [ -0.0005274600000000, 0.0001084800000000, -0.0004032000000000 ] - [ -0.0139986400000000, -0.0011479700000000, -0.0019708700000000 ] - [ 0.0003600200000000, 0.0002166100000000, 0.0003178900000000 ] - [ -0.0068809300000000, -0.0006273300000000, 0.0023034600000000 ] - [ -0.0526783000000000, 0.0346647400000000, -0.0093220800000000 ] - [ -0.0003897300000000, 0.0002043300000000, 0.0004329000000000 ] - [ -0.0004514400000000, -0.0000380300000000, -0.0002002200000000 ] - [ 0.0003648500000000, 0.0001979800000000, -0.0004747900000000 ] - [ 0.0000279000000000, 0.0006894100000000, -0.0000061400000000 ] - [ -0.0000027300000000, -0.0006932100000000, -0.0000038300000000 ] - [ 0.0002470300000000, 0.0006547600000000, 0.0000581900000000 ] - [ -0.0003297400000000, -0.0004571400000000, -0.0000055300000000 ] - [ -0.0002501200000000, 0.0007146500000000, 0.0000033700000000 ] - [ -0.0010429400000000, 0.0006348900000000, 0.0016293600000000 ] - [ -0.0003780000000000, -0.0002121000000000, 0.0004028500000000 ] - [ 0.0003873700000000, 0.0001896300000000, 0.0004258900000000 ] - [ 0.0003643900000000, -0.0001978600000000, -0.0004026500000000 ] - [ -0.0003647700000000, 0.0006745200000000, -0.0008704900000000 ] - [ 0.0002538300000000, 0.0000337000000000, -0.0003123300000000 ] - [ -0.0005223100000000, -0.0000019500000000, -0.0001157700000000 ] - [ -0.0002375300000000, 0.0000301000000000, 0.0002377400000000 ] - [ 0.0002336700000000, 0.0000895700000000, 0.0002301500000000 ] - [ -0.0018138000000000, -0.0012973000000000, 0.0002521000000000 ] - [ 0.0002565000000000, 0.0000406000000000, 0.0003122300000000 ] - [ 0.0002736800000000, -0.0000677900000000, -0.0002887100000000 ] - [ -0.0002543400000000, 0.0000338500000000, -0.0003154100000000 ] - [ 0.0000012300000000, -0.0001773200000000, 0.0004426400000000 ] - [ 0.0000012100000000, 0.0001884300000000, 0.0004747000000000 ] - [ 0.0000084900000000, -0.0001807900000000, -0.0004431600000000 ] - [ -0.0000599400000000, 0.0002000000000000, -0.0004593500000000 ] - [ 0.0010708800000000, 0.0007933600000000, 0.0001318800000000 ] - [ -0.0002891400000000, -0.0002836200000000, -0.0000087500000000 ] - [ -0.0006089600000000, 0.0002140000000000, 0.0000269100000000 ] - [ 0.0002842800000000, -0.0003060600000000, 0.0000906700000000 ] - [ -0.0034357600000000, 0.0030677700000000, 0.0020809000000000 ] - [ -0.0000287800000000, 0.0004314900000000, 0.0000047200000000 ] - [ -0.0000913200000000, -0.0006613800000000, 0.0000546400000000 ] - [ -0.0001012900000000, 0.0005390900000000, 0.0000398700000000 ] - [ 0.0004895300000000, -0.0001124300000000, 0.0003469100000000 ] - [ -0.0004570700000000, 0.0001093600000000, 0.0003397200000000 ] - [ -0.0005061400000000, -0.0001218100000000, -0.0003373600000000 ] - [ 0.0004284600000000, 0.0001137400000000, -0.0003093200000000 ] - [ -0.0005942000000000, 0.0000059300000000, -0.0003311500000000 ] - [ 0.0004912300000000, -0.0001118500000000, -0.0003464800000000 ] - [ 0.0004676700000000, 0.0001153000000000, 0.0003513300000000 ] - [ -0.0004881500000000, -0.0001161600000000, 0.0003539800000000 ] - [ 0.0003664900000000, -0.0001998200000000, 0.0004011100000000 ] - [ -0.0002665600000000, 0.0002607500000000, 0.0005456800000000 ] - [ -0.0003949800000000, -0.0001777100000000, -0.0004078100000000 ] - [ 0.0003334500000000, 0.0002207700000000, -0.0003867200000000 ] - [ -0.0001812700000000, 0.0002041100000000, 0.0003407000000000 ] - [ -0.0001443100000000, 0.0000540700000000, 0.0000365900000000 ] - [ 0.0006051700000000, 0.0001357400000000, -0.0002024000000000 ] - [ -0.0000144500000000, -0.0001185100000000, -0.0000823600000000 ] - [ -0.0000452600000000, 0.0000968700000000, -0.0000987400000000 ] - [ 0.0000918500000000, 0.0000599400000000, -0.0000123200000000 ] - [ 0.0000198500000000, 0.0000404400000000, 0.0000157300000000 ] - [ -0.0002960100000000, -0.0007716900000000, -0.0003033300000000 ] - [ -0.0000110000000000, 0.0001636000000000, 0.0000012900000000 ] - [ 0.0000059300000000, -0.0001751500000000, -0.0000018200000000 ] - [ 0.0000020200000000, 0.0001601800000000, -0.0000001200000000 ] - [ -0.0000677800000000, -0.0001839300000000, 0.0000090500000000 ] - [ -0.0000567400000000, 0.0000018800000000, 0.0000035600000000 ] - [ -0.0000143400000000, 0.0000489000000000, 0.0000511600000000 ] - [ 0.0001131400000000, -0.0000263900000000, -0.0000644400000000 ] - [ -0.0000522600000000, 0.0000029700000000, -0.0000065800000000 ] - [ -0.0001015300000000, 0.0005747900000000, 0.0000701500000000 ] - [ 0.0000739400000000, -0.0006073500000000, -0.0000358300000000 ] - [ -0.0000045700000000, 0.0006132500000000, 0.0000125900000000 ] - [ -0.0000190400000000, -0.0006276400000000, -0.0000075500000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000061700000000, 0.0008483700000000, 0.0000590400000000 ] - [ 0.0083727600000000, 0.0111670800000000, 0.0081022100000000 ] - [ 0.0002863400000000, 0.0007112400000000, 0.0000471000000000 ] - [ -0.0002988300000000, -0.0006655900000000, 0.0000208000000000 ] - [ -0.0003486500000000, 0.0005938300000000, 0.0001723900000000 ] - [ 0.0003042400000000, -0.0006978600000000, 0.0000038700000000 ] - [ -0.0015774800000000, 0.0013892200000000, -0.0005495500000000 ] - [ 0.0004241400000000, 0.0001841300000000, 0.0003303200000000 ] - [ -0.0021752600000000, 0.0021301400000000, 0.0011505200000000 ] - [ -0.0003937600000000, 0.0001761300000000, -0.0003752300000000 ] - [ 0.0013466800000000, -0.0055065900000000, 0.0016312800000000 ] - [ -0.0002556200000000, -0.0001096200000000, -0.0002416200000000 ] - [ -0.0004151800000000, -0.0000327900000000, 0.0003384300000000 ] - [ 0.0002777800000000, -0.0000813100000000, 0.0003019400000000 ] - [ -0.0002419200000000, -0.0001020400000000, 0.0002694300000000 ] - [ 0.0004122900000000, -0.0005723700000000, 0.0010632300000000 ] - [ 0.0002827800000000, -0.0001076300000000, -0.0002537900000000 ] - [ -0.0006578900000000, -0.0009721900000000, 0.0001402900000000 ] - [ 0.0236408600000000, 0.0385707700000000, -0.0059216100000000 ] - [ -0.0000645200000000, 0.0002402900000000, 0.0001983100000000 ] - [ -0.0004178600000000, 0.0046890700000000, 0.0000815500000000 ] - [ -0.0000120400000000, 0.0001779200000000, -0.0003189300000000 ] - [ 0.0003225100000000, 0.0002145300000000, -0.0000034800000000 ] - [ -0.0003088200000000, -0.0004819900000000, -0.0002336800000000 ] - [ -0.0002959000000000, 0.0002232100000000, -0.0000028500000000 ] - [ 0.0002977600000000, -0.0003288200000000, -0.0000708500000000 ] - [ 0.0000368500000000, -0.0004600200000000, -0.0000038000000000 ] - [ 0.0002781400000000, 0.0004130200000000, -0.0000714300000000 ] - [ -0.0000680800000000, -0.0004085600000000, 0.0000098000000000 ] - [ -0.0000420800000000, 0.0004652900000000, -0.0000293400000000 ] - [ 0.0051128800000000, -0.1046302200000000, 0.0074196300000000 ] - [ -0.0005745500000000, 0.0000345100000000, 0.0004115000000000 ] - [ -0.0005917200000000, -0.0006311400000000, -0.0006526700000000 ] - [ 0.0004638700000000, 0.0001666500000000, -0.0002729000000000 ] - [ -0.0004804900000000, 0.0001072200000000, -0.0003287600000000 ] - [ 0.0015033700000000, 0.0050872300000000, -0.0046109600000000 ] - [ 0.0005879400000000, 0.0000142500000000, 0.0004662600000000 ] - [ -0.0009742200000000, -0.0057531800000000, 0.0013247400000000 ] - [ -0.0330008100000000, 0.0428142900000000, -0.0082607900000000 ] - [ -0.0003715100000000, 0.0001514000000000, 0.0003377900000000 ] - [ -0.0003480400000000, -0.0002267600000000, -0.0006340200000000 ] - [ 0.0003861900000000, 0.0001782300000000, -0.0003704600000000 ] - [ 0.0000185500000000, 0.0007206500000000, 0.0000368100000000 ] - [ -0.0000146600000000, -0.0006707900000000, -0.0000078000000000 ] - [ 0.0002157300000000, 0.0006927700000000, 0.0000230600000000 ] - [ -0.0003851200000000, -0.0009814500000000, -0.0002540200000000 ] - [ -0.0001766700000000, 0.0006761900000000, 0.0000088600000000 ] - [ -0.0004885700000000, 0.0010495800000000, 0.0027389700000000 ] - [ -0.0003632900000000, -0.0001788200000000, 0.0004038600000000 ] - [ 0.0003612700000000, 0.0002206100000000, 0.0003731800000000 ] - [ 0.0004009400000000, -0.0001953200000000, -0.0003912700000000 ] - [ 0.0000764000000000, -0.0001901200000000, 0.0002226800000000 ] - [ 0.0002419900000000, 0.0001049100000000, -0.0002631700000000 ] - [ -0.0006373700000000, 0.0002046700000000, -0.0002981100000000 ] - [ -0.0002299000000000, 0.0000315500000000, 0.0002749400000000 ] - [ 0.0001243900000000, 0.0002981700000000, 0.0000675600000000 ] - [ 0.0005454200000000, 0.0014001300000000, -0.0003072900000000 ] - [ 0.0002271500000000, 0.0001079900000000, 0.0002567700000000 ] - [ 0.0003155000000000, 0.0000355300000000, -0.0002946700000000 ] - [ -0.0002434400000000, 0.0000645800000000, -0.0002934900000000 ] - [ 0.0000096900000000, -0.0001957500000000, 0.0004455300000000 ] - [ -0.0000177000000000, 0.0002179800000000, 0.0004851400000000 ] - [ 0.0000163900000000, -0.0001979200000000, -0.0004470700000000 ] - [ 0.0000228300000000, -0.0000695900000000, -0.0003980400000000 ] - [ 0.0024496200000000, 0.0005427500000000, -0.0020606300000000 ] - [ -0.0002437900000000, -0.0002647200000000, 0.0000081400000000 ] - [ -0.0003587200000000, 0.0002916400000000, -0.0002406000000000 ] - [ 0.0002549400000000, -0.0003007800000000, 0.0000252100000000 ] - [ -0.0041388900000000, 0.0029564500000000, -0.0014676300000000 ] - [ -0.0000625400000000, 0.0005922900000000, -0.0000231200000000 ] - [ -0.0003220800000000, 0.0003305500000000, 0.0004009200000000 ] - [ 0.0000100700000000, 0.0005863600000000, -0.0000257300000000 ] - [ 0.0004840400000000, -0.0000884500000000, 0.0003316500000000 ] - [ -0.0004809500000000, 0.0000801200000000, 0.0003720600000000 ] - [ -0.0004931800000000, -0.0000891600000000, -0.0003327400000000 ] - [ 0.0004835700000000, 0.0002925800000000, -0.0003883400000000 ] - [ -0.0003733900000000, 0.0005617400000000, -0.0003773300000000 ] - [ 0.0004832200000000, -0.0000807200000000, -0.0003317800000000 ] - [ 0.0004869500000000, 0.0000945100000000, 0.0003604300000000 ] - [ -0.0004875500000000, -0.0000929000000000, 0.0003418600000000 ] - [ 0.0003982900000000, -0.0001981000000000, 0.0003952400000000 ] - [ -0.0002640600000000, 0.0003153600000000, 0.0004192100000000 ] - [ -0.0003624600000000, -0.0001860600000000, -0.0004104400000000 ] - [ 0.0003705200000000, 0.0000808200000000, -0.0002744700000000 ] - [ 0.0000077800000000, 0.0002532000000000, -0.0003821300000000 ] - [ 0.0003839100000000, -0.0006358800000000, 0.0000663800000000 ] - [ 0.0000199600000000, 0.0001164200000000, -0.0004696700000000 ] - [ -0.0002611100000000, -0.0005081300000000, 0.0001868300000000 ] - [ -0.0000351400000000, -0.0002705800000000, -0.0001586300000000 ] - [ -0.0000508300000000, -0.0001306700000000, 0.0000308400000000 ] - [ -0.0000453000000000, -0.0000732700000000, -0.0000455200000000 ] - [ 0.0014294900000000, 0.0039206900000000, 0.0016815300000000 ] - [ 0.0000018400000000, 0.0000937100000000, 0.0000010400000000 ] - [ 0.0000051900000000, -0.0002013500000000, 0.0000010100000000 ] - [ -0.0000086600000000, 0.0001088000000000, 0.0000009200000000 ] - [ -0.0000161300000000, -0.0002352900000000, -0.0000089900000000 ] - [ -0.0000440800000000, 0.0000571700000000, 0.0000177000000000 ] - [ 0.0001038700000000, 0.0000753300000000, 0.0000962100000000 ] - [ 0.0002513300000000, 0.0000003200000000, -0.0001103700000000 ] - [ -0.0000422200000000, 0.0000633600000000, -0.0000079500000000 ] - [ 0.0001125200000000, 0.0006257000000000, -0.0006899500000000 ] - [ -0.0000140200000000, -0.0007256300000000, 0.0000064800000000 ] - [ -0.0000353400000000, 0.0005981800000000, 0.0000167500000000 ] - [ -0.0000321600000000, -0.0006812200000000, -0.0000104900000000 ]- atom: 31 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000060600000000, 0.0005702500000000, -0.0000604200000000 ] - [ -0.0084684500000000, -0.0126424400000000, -0.0081216700000000 ] - [ 0.0002079500000000, 0.0006779300000000, -0.0000463300000000 ] - [ -0.0001950400000000, -0.0007240800000000, -0.0000210700000000 ] - [ -0.0001447700000000, 0.0007954900000000, -0.0001736800000000 ] - [ 0.0001889800000000, -0.0006912500000000, -0.0000034000000000 ] - [ 0.0008220800000000, -0.0017962400000000, 0.0013359600000000 ] - [ 0.0003250200000000, 0.0002079500000000, 0.0004734100000000 ] - [ 0.0029131800000000, -0.0024978800000000, -0.0019633700000000 ] - [ -0.0003554800000000, 0.0002159000000000, -0.0004284300000000 ] - [ -0.0008321600000000, 0.0056700600000000, -0.0022171300000000 ] - [ -0.0002474000000000, 0.0000067300000000, -0.0003467900000000 ] - [ -0.0000871400000000, 0.0001369200000000, 0.0002488900000000 ] - [ 0.0002252300000000, -0.0000220200000000, 0.0002858000000000 ] - [ -0.0002613100000000, -0.0000007600000000, 0.0003182300000000 ] - [ 0.0000798000000000, 0.0006714600000000, -0.0004742200000000 ] - [ 0.0002204600000000, 0.0000045200000000, -0.0003337300000000 ] - [ 0.0001561300000000, 0.0010798100000000, -0.0007237700000000 ] - [ -0.0248239300000000, -0.0397494600000000, 0.0072387200000000 ] - [ 0.0000650300000000, 0.0001103300000000, 0.0007009200000000 ] - [ 0.0004002000000000, -0.0050220600000000, -0.0010168000000000 ] - [ 0.0000124800000000, 0.0001716100000000, -0.0005780200000000 ] - [ 0.0002627400000000, 0.0003432200000000, 0.0000035700000000 ] - [ -0.0002737200000000, -0.0000769200000000, 0.0002267200000000 ] - [ -0.0002886100000000, 0.0003348600000000, 0.0000031100000000 ] - [ 0.0002876900000000, -0.0002285900000000, 0.0000706600000000 ] - [ 0.0000191700000000, -0.0004711700000000, 0.0000031000000000 ] - [ -0.0003330700000000, 0.0005172700000000, 0.0000704400000000 ] - [ 0.0000123400000000, -0.0005231600000000, -0.0000090600000000 ] - [ 0.0000975900000000, 0.0004661200000000, 0.0000291500000000 ] - [ -0.0040528500000000, 0.1055887900000000, -0.0079918600000000 ] - [ -0.0003978200000000, 0.0001945000000000, 0.0002833600000000 ] - [ -0.0003611800000000, 0.0003902000000000, -0.0000408100000000 ] - [ 0.0005091500000000, 0.0000616900000000, -0.0004228500000000 ] - [ -0.0004921500000000, 0.0001209300000000, -0.0003674000000000 ] - [ -0.0005236000000000, -0.0052213400000000, 0.0043345000000000 ] - [ 0.0003842200000000, 0.0002149600000000, 0.0002292900000000 ] - [ 0.0000451800000000, 0.0055443600000000, -0.0006076300000000 ] - [ 0.0347550800000000, -0.0437656900000000, 0.0094592300000000 ] - [ -0.0003778100000000, 0.0002408800000000, 0.0004670400000000 ] - [ -0.0004023900000000, -0.0001649600000000, -0.0001665100000000 ] - [ 0.0003631400000000, 0.0002131300000000, -0.0004334900000000 ] - [ -0.0000167900000000, 0.0006973800000000, -0.0000366300000000 ] - [ 0.0000155200000000, -0.0007469100000000, 0.0000075800000000 ] - [ 0.0002759000000000, 0.0006956500000000, -0.0000223800000000 ] - [ -0.0001121800000000, -0.0004088900000000, 0.0002506700000000 ] - [ -0.0003158200000000, 0.0007135700000000, -0.0000094200000000 ] - [ 0.0009817600000000, -0.0024515800000000, -0.0027367200000000 ] - [ -0.0003864100000000, -0.0002135200000000, 0.0004002200000000 ] - [ 0.0003877800000000, 0.0001715300000000, 0.0004305800000000 ] - [ 0.0003483100000000, -0.0001969300000000, -0.0004128600000000 ] - [ -0.0008233100000000, 0.0005841600000000, -0.0010237900000000 ] - [ 0.0002616600000000, -0.0000023900000000, -0.0003247200000000 ] - [ 0.0001342700000000, -0.0003087600000000, -0.0002891600000000 ] - [ -0.0002734100000000, 0.0000721200000000, 0.0003133700000000 ] - [ 0.0003786700000000, -0.0004009600000000, 0.0005217600000000 ] - [ -0.0010336000000000, -0.0015112700000000, 0.0008986800000000 ] - [ 0.0002764900000000, -0.0000055900000000, 0.0003320500000000 ] - [ 0.0001881600000000, -0.0001380000000000, -0.0002930200000000 ] - [ -0.0002598000000000, 0.0000387500000000, -0.0002943700000000 ] - [ -0.0000102000000000, -0.0001551500000000, 0.0004517400000000 ] - [ 0.0000166400000000, 0.0001318200000000, 0.0004115900000000 ] - [ -0.0000165400000000, -0.0001526900000000, -0.0004502000000000 ] - [ -0.0000231600000000, 0.0004183100000000, -0.0004979600000000 ] - [ -0.0018681400000000, 0.0000197100000000, 0.0020685100000000 ] - [ -0.0003414200000000, -0.0002934200000000, -0.0000083900000000 ] - [ -0.0002246900000000, 0.0002611200000000, 0.0002412700000000 ] - [ 0.0003286200000000, -0.0002563500000000, -0.0000251300000000 ] - [ 0.0042757200000000, -0.0039024500000000, 0.0014988000000000 ] - [ 0.0000065200000000, 0.0003391600000000, 0.0000242500000000 ] - [ 0.0002674100000000, -0.0012633900000000, -0.0003964100000000 ] - [ 0.0000465500000000, 0.0003452800000000, 0.0000247100000000 ] - [ 0.0004884500000000, -0.0001400600000000, 0.0003639400000000 ] - [ -0.0004923400000000, 0.0001492400000000, 0.0003226200000000 ] - [ -0.0004791500000000, -0.0001396500000000, -0.0003628700000000 ] - [ 0.0004884600000000, -0.0000637000000000, -0.0003071600000000 ] - [ -0.0005967200000000, -0.0003304900000000, -0.0003185900000000 ] - [ 0.0004892100000000, -0.0001483000000000, -0.0003626200000000 ] - [ 0.0004856000000000, 0.0001343100000000, 0.0003348400000000 ] - [ -0.0004849100000000, -0.0001359400000000, 0.0003533100000000 ] - [ 0.0003511100000000, -0.0001945100000000, 0.0004083500000000 ] - [ -0.0004855000000000, 0.0000743200000000, 0.0003841300000000 ] - [ -0.0003871600000000, -0.0002058900000000, -0.0003933400000000 ] - [ 0.0003799100000000, 0.0003114100000000, -0.0005291500000000 ] - [ -0.0000210200000000, 0.0000731100000000, 0.0003861900000000 ] - [ -0.0003689800000000, 0.0003076700000000, -0.0000674800000000 ] - [ -0.0000072500000000, 0.0002207300000000, 0.0004615400000000 ] - [ 0.0002464400000000, 0.0001783600000000, -0.0001872800000000 ] - [ -0.0000506100000000, 0.0002666600000000, 0.0001602800000000 ] - [ 0.0001374700000000, 0.0001318100000000, -0.0000299800000000 ] - [ 0.0001319500000000, 0.0000744900000000, 0.0000451900000000 ] - [ -0.0014664500000000, -0.0038094000000000, -0.0016282600000000 ] - [ -0.0000148000000000, 0.0002341900000000, -0.0000010400000000 ] - [ 0.0000061300000000, -0.0001269800000000, -0.0000009000000000 ] - [ 0.0000205900000000, 0.0002193700000000, -0.0000008400000000 ] - [ 0.0000024600000000, -0.0000933800000000, 0.0000096800000000 ] - [ -0.0000451800000000, -0.0000572800000000, -0.0000176600000000 ] - [ -0.0000167000000000, -0.0000741800000000, -0.0000962000000000 ] - [ -0.0001626900000000, 0.0000005900000000, 0.0001102500000000 ] - [ -0.0000470800000000, -0.0000633900000000, 0.0000079600000000 ] - [ -0.0001104900000000, 0.0005879300000000, 0.0006769700000000 ] - [ 0.0000153700000000, -0.0004958900000000, -0.0000040200000000 ] - [ 0.0000360800000000, 0.0006163600000000, -0.0000170900000000 ] - [ 0.0000332600000000, -0.0005336300000000, 0.0000109400000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000174400000000, 0.0007325600000000, 0.0001461200000000 ] - [ 0.0014868200000000, -0.0028411200000000, 0.0036359600000000 ] - [ 0.0002036100000000, 0.0007024400000000, -0.0000024300000000 ] - [ -0.0001951500000000, -0.0006317900000000, -0.0000031500000000 ] - [ -0.0001524200000000, 0.0004900400000000, 0.0000038600000000 ] - [ 0.0002132800000000, -0.0006916900000000, 0.0000001700000000 ] - [ -0.0001691800000000, -0.0008065700000000, 0.0007826700000000 ] - [ 0.0004193900000000, 0.0002206100000000, 0.0003409300000000 ] - [ -0.0073458300000000, 0.0052359800000000, 0.0077026900000000 ] - [ -0.0003717900000000, 0.0002130200000000, -0.0004168100000000 ] - [ -0.0004209200000000, 0.0012595400000000, -0.0000975800000000 ] - [ -0.0002655200000000, -0.0000408700000000, -0.0002983800000000 ] - [ -0.0002283800000000, -0.0000172100000000, 0.0002537400000000 ] - [ 0.0002220100000000, 0.0000208000000000, 0.0003431200000000 ] - [ -0.0002427400000000, -0.0000379600000000, 0.0003138300000000 ] - [ 0.0000440800000000, 0.0003935400000000, 0.0009906100000000 ] - [ 0.0003002100000000, -0.0000574800000000, -0.0003103200000000 ] - [ -0.0000334000000000, 0.0003828400000000, -0.0007580400000000 ] - [ -0.0126033400000000, -0.0129304600000000, 0.0137251600000000 ] - [ 0.0000257600000000, 0.0002126600000000, 0.0003530100000000 ] - [ 0.0115724800000000, 0.0106044200000000, 0.0062053200000000 ] - [ -0.0000415500000000, 0.0001763200000000, -0.0005829500000000 ] - [ 0.0002684000000000, 0.0003004900000000, 0.0000034800000000 ] - [ -0.0003699700000000, -0.0003831400000000, -0.0000464400000000 ] - [ -0.0002888400000000, 0.0002805000000000, 0.0000139400000000 ] - [ 0.0002691700000000, -0.0002736900000000, 0.0000192700000000 ] - [ 0.0000303000000000, -0.0004776400000000, 0.0000018500000000 ] - [ 0.0000533100000000, 0.0007244600000000, 0.0000976300000000 ] - [ -0.0000238100000000, -0.0004528200000000, 0.0000224200000000 ] - [ 0.0000681900000000, 0.0004458100000000, 0.0000054700000000 ] - [ -0.0081386400000000, 0.0076542500000000, -0.1001900800000000 ] - [ -0.0005307000000000, 0.0000502000000000, 0.0004178800000000 ] - [ -0.0009741500000000, 0.0001888000000000, -0.0002431100000000 ] - [ 0.0004649100000000, 0.0001895600000000, -0.0002132800000000 ] - [ -0.0004321400000000, 0.0001337300000000, -0.0002784100000000 ] - [ -0.0011920100000000, 0.0043204000000000, 0.0502205800000000 ] - [ 0.0005165000000000, -0.0000044000000000, 0.0004603300000000 ] - [ 0.0014849000000000, 0.0008383000000000, 0.0005682700000000 ] - [ 0.0214581000000000, -0.0168344900000000, 0.0157470800000000 ] - [ -0.0003527700000000, 0.0001996000000000, 0.0003881900000000 ] - [ -0.0004737400000000, 0.0002052000000000, -0.0001871100000000 ] - [ 0.0003094100000000, 0.0002085900000000, -0.0004775400000000 ] - [ -0.0000542300000000, 0.0006811300000000, -0.0000041600000000 ] - [ -0.0000166400000000, -0.0007149800000000, -0.0000039900000000 ] - [ 0.0003312300000000, 0.0006629700000000, 0.0000174900000000 ] - [ -0.0003401100000000, -0.0004845900000000, 0.0000716900000000 ] - [ -0.0002828700000000, 0.0006962900000000, 0.0000076800000000 ] - [ -0.0033519800000000, -0.0015171500000000, 0.0018499300000000 ] - [ -0.0003611200000000, -0.0001774300000000, 0.0003961100000000 ] - [ 0.0003710900000000, 0.0001893300000000, 0.0004010600000000 ] - [ 0.0003714200000000, -0.0001930900000000, -0.0004047700000000 ] - [ -0.0005143000000000, 0.0000372300000000, -0.0001024900000000 ] - [ 0.0002594900000000, 0.0000429200000000, -0.0002970700000000 ] - [ -0.0001233800000000, 0.0000676000000000, -0.0005025500000000 ] - [ -0.0002996000000000, -0.0000051100000000, 0.0003071800000000 ] - [ 0.0003704200000000, -0.0002121200000000, 0.0003807200000000 ] - [ -0.0000584900000000, 0.0003602100000000, 0.0003014600000000 ] - [ 0.0002537100000000, 0.0000406300000000, 0.0002953900000000 ] - [ 0.0001851100000000, -0.0000269900000000, -0.0002941000000000 ] - [ -0.0002929100000000, 0.0000204800000000, -0.0002919400000000 ] - [ 0.0000061300000000, -0.0001538200000000, 0.0004491700000000 ] - [ 0.0000169100000000, 0.0001985400000000, 0.0004577400000000 ] - [ 0.0000153700000000, -0.0001616500000000, -0.0004535500000000 ] - [ 0.0000379400000000, 0.0001765900000000, -0.0004357900000000 ] - [ -0.0008712700000000, 0.0016129900000000, -0.0000621600000000 ] - [ -0.0003168400000000, -0.0002788200000000, 0.0000072800000000 ] - [ -0.0005687300000000, 0.0001769900000000, -0.0001277700000000 ] - [ 0.0003399800000000, -0.0002555600000000, 0.0000752700000000 ] - [ -0.0001352000000000, -0.0027086500000000, -0.0019731000000000 ] - [ -0.0000140100000000, 0.0004311200000000, -0.0000123500000000 ] - [ 0.0001546700000000, -0.0006779900000000, 0.0000260300000000 ] - [ -0.0000352200000000, 0.0004482400000000, 0.0000611500000000 ] - [ 0.0004878900000000, -0.0001305900000000, 0.0003564700000000 ] - [ -0.0004943100000000, 0.0000901400000000, 0.0002798800000000 ] - [ -0.0004971300000000, -0.0001294600000000, -0.0003402200000000 ] - [ 0.0005253100000000, 0.0000742700000000, -0.0003429300000000 ] - [ -0.0005039100000000, 0.0000868000000000, -0.0003987000000000 ] - [ 0.0004877700000000, -0.0001299900000000, -0.0003552000000000 ] - [ 0.0004834200000000, 0.0001018300000000, 0.0003311400000000 ] - [ -0.0004802700000000, -0.0001202200000000, 0.0003640000000000 ] - [ 0.0003718100000000, -0.0001905500000000, 0.0004047900000000 ] - [ -0.0003836800000000, 0.0003050100000000, 0.0004374400000000 ] - [ -0.0003587200000000, -0.0001912800000000, -0.0004097600000000 ] - [ 0.0004102100000000, 0.0002178600000000, -0.0004798900000000 ] - [ 0.0000983900000000, 0.0001291900000000, -0.0005524200000000 ] - [ -0.0000259800000000, 0.0000744300000000, 0.0000763900000000 ] - [ 0.0000021700000000, 0.0002017000000000, 0.0008080600000000 ] - [ 0.0000204000000000, -0.0000886300000000, 0.0001173900000000 ] - [ -0.0003510800000000, -0.0004078500000000, -0.0000110100000000 ] - [ 0.0000311700000000, 0.0000569800000000, 0.0000662000000000 ] - [ 0.0001402900000000, -0.0000130400000000, -0.0000281100000000 ] - [ 0.0004526200000000, 0.0017835200000000, 0.0008396300000000 ] - [ -0.0000204300000000, 0.0001791900000000, 0.0000039500000000 ] - [ 0.0000451200000000, -0.0001576100000000, -0.0000053300000000 ] - [ 0.0000275300000000, 0.0001791400000000, 0.0000001300000000 ] - [ 0.0000600100000000, -0.0000710100000000, 0.0000336100000000 ] - [ -0.0000072300000000, -0.0000159700000000, -0.0000030000000000 ] - [ 0.0001049900000000, -0.0000811800000000, 0.0000787500000000 ] - [ 0.0001619700000000, -0.0001277100000000, -0.0000989500000000 ] - [ -0.0000059400000000, -0.0000162400000000, 0.0000005700000000 ] - [ -0.0003530000000000, 0.0008751200000000, -0.0001305500000000 ] - [ 0.0000473500000000, -0.0007006700000000, 0.0001617700000000 ] - [ -0.0000385300000000, 0.0006389400000000, 0.0000182500000000 ] - [ -0.0000960200000000, -0.0006007400000000, -0.0000198400000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000184000000000, 0.0006871100000000, -0.0001459500000000 ] - [ -0.0014334100000000, 0.0015154900000000, -0.0035968800000000 ] - [ 0.0002870200000000, 0.0006866200000000, 0.0000037800000000 ] - [ -0.0002959700000000, -0.0007572200000000, 0.0000024300000000 ] - [ -0.0003390900000000, 0.0008970200000000, -0.0000030900000000 ] - [ 0.0002773400000000, -0.0006970300000000, 0.0000004700000000 ] - [ -0.0005820600000000, 0.0004144400000000, 0.0000237700000000 ] - [ 0.0003295100000000, 0.0001705800000000, 0.0004623700000000 ] - [ 0.0081373400000000, -0.0056205500000000, -0.0086103200000000 ] - [ -0.0003770800000000, 0.0001787400000000, -0.0003865700000000 ] - [ 0.0008939400000000, -0.0011662100000000, -0.0004557300000000 ] - [ -0.0002384600000000, -0.0000620200000000, -0.0002897300000000 ] - [ -0.0002802600000000, 0.0001209700000000, 0.0003359600000000 ] - [ 0.0002813500000000, -0.0001221800000000, 0.0002447400000000 ] - [ -0.0002611100000000, -0.0000645700000000, 0.0002737500000000 ] - [ 0.0004556500000000, -0.0002905500000000, -0.0003920700000000 ] - [ 0.0002036900000000, -0.0000441300000000, -0.0002772400000000 ] - [ -0.0004740300000000, -0.0002836000000000, 0.0001687400000000 ] - [ 0.0125402700000000, 0.0125511800000000, -0.0129239500000000 ] - [ -0.0000252200000000, 0.0001370700000000, 0.0005436900000000 ] - [ -0.0117126300000000, -0.0110439300000000, -0.0072201100000000 ] - [ 0.0000419700000000, 0.0001730000000000, -0.0003137500000000 ] - [ 0.0003155100000000, 0.0002585100000000, -0.0000034600000000 ] - [ -0.0002147400000000, -0.0001771000000000, 0.0000449600000000 ] - [ -0.0002948100000000, 0.0002791100000000, -0.0000139200000000 ] - [ 0.0003148400000000, -0.0002861100000000, -0.0000198400000000 ] - [ 0.0000253900000000, -0.0004537100000000, -0.0000026300000000 ] - [ -0.0001067100000000, 0.0002036900000000, -0.0000967500000000 ] - [ -0.0000308300000000, -0.0004774100000000, -0.0000219100000000 ] - [ -0.0000138300000000, 0.0004861700000000, -0.0000060800000000 ] - [ 0.0091328700000000, -0.0077434800000000, 0.1046530500000000 ] - [ -0.0004426600000000, 0.0001786600000000, 0.0002775800000000 ] - [ 0.0000239900000000, -0.0004237500000000, -0.0004525300000000 ] - [ 0.0005084200000000, 0.0000401100000000, -0.0004818000000000 ] - [ -0.0005408500000000, 0.0000955900000000, -0.0004173600000000 ] - [ 0.0022298200000000, -0.0046240000000000, -0.0543851800000000 ] - [ 0.0004568600000000, 0.0002329800000000, 0.0002364600000000 ] - [ -0.0024157300000000, -0.0010949700000000, 0.0001636200000000 ] - [ -0.0206774100000000, 0.0164406900000000, -0.0150913900000000 ] - [ -0.0003960800000000, 0.0001920600000000, 0.0004156900000000 ] - [ -0.0002642500000000, -0.0005926000000000, -0.0006164100000000 ] - [ 0.0004389500000000, 0.0001826700000000, -0.0003260400000000 ] - [ 0.0000540100000000, 0.0007352000000000, 0.0000045000000000 ] - [ 0.0000164300000000, -0.0007012800000000, 0.0000037900000000 ] - [ 0.0001599000000000, 0.0007258600000000, -0.0000167800000000 ] - [ -0.0001480700000000, -0.0009082000000000, -0.0000772800000000 ] - [ -0.0002079600000000, 0.0006929800000000, -0.0000081400000000 ] - [ 0.0038388500000000, 0.0001339100000000, -0.0018571000000000 ] - [ -0.0003875100000000, -0.0002137800000000, 0.0004075800000000 ] - [ 0.0003774600000000, 0.0002027400000000, 0.0004028400000000 ] - [ 0.0003774800000000, -0.0001981200000000, -0.0003990300000000 ] - [ -0.0002291700000000, 0.0003578900000000, -0.0006992200000000 ] - [ 0.0002446900000000, 0.0000596700000000, -0.0002903600000000 ] - [ -0.0003868200000000, -0.0001747400000000, -0.0000870500000000 ] - [ -0.0002045400000000, 0.0001070400000000, 0.0002811400000000 ] - [ 0.0001335200000000, 0.0001109900000000, 0.0002059800000000 ] - [ -0.0004507900000000, -0.0004710400000000, 0.0002816000000000 ] - [ 0.0002503600000000, 0.0000619700000000, 0.0002928700000000 ] - [ 0.0003200200000000, -0.0000751700000000, -0.0002939500000000 ] - [ -0.0002114200000000, 0.0000811400000000, -0.0002961500000000 ] - [ -0.0000062000000000, -0.0001960200000000, 0.0004478800000000 ] - [ -0.0000171400000000, 0.0001514500000000, 0.0004392400000000 ] - [ -0.0000150900000000, -0.0001878700000000, -0.0004434800000000 ] - [ -0.0000383300000000, 0.0001717400000000, -0.0004600500000000 ] - [ 0.0014433800000000, -0.0010406000000000, 0.0000568200000000 ] - [ -0.0002675200000000, -0.0002809200000000, -0.0000072300000000 ] - [ -0.0000134500000000, 0.0003861900000000, 0.0001287100000000 ] - [ 0.0002437900000000, -0.0003040600000000, -0.0000749500000000 ] - [ 0.0001630900000000, 0.0017531000000000, 0.0020052700000000 ] - [ -0.0000405900000000, 0.0005015700000000, 0.0000132800000000 ] - [ -0.0002113100000000, -0.0002499900000000, -0.0000169500000000 ] - [ 0.0000886800000000, 0.0004854300000000, -0.0000625500000000 ] - [ 0.0004853000000000, -0.0000987900000000, 0.0003401800000000 ] - [ -0.0004795000000000, 0.0001399900000000, 0.0004153600000000 ] - [ -0.0004757100000000, -0.0001002400000000, -0.0003561500000000 ] - [ 0.0004477000000000, 0.0001560900000000, -0.0003532900000000 ] - [ -0.0004692900000000, 0.0001461300000000, -0.0002971800000000 ] - [ 0.0004853900000000, -0.0000998900000000, -0.0003402900000000 ] - [ 0.0004898100000000, 0.0001278200000000, 0.0003654600000000 ] - [ -0.0004927000000000, -0.0001095700000000, 0.0003320100000000 ] - [ 0.0003772600000000, -0.0002010000000000, 0.0003985600000000 ] - [ -0.0003628600000000, 0.0000882400000000, 0.0003650900000000 ] - [ -0.0003898100000000, -0.0002001300000000, -0.0003936000000000 ] - [ 0.0003386300000000, 0.0001736300000000, -0.0003230600000000 ] - [ -0.0001105300000000, 0.0001974100000000, 0.0005499300000000 ] - [ 0.0000420500000000, -0.0004089300000000, -0.0000762600000000 ] - [ 0.0000104000000000, 0.0001212800000000, -0.0007781700000000 ] - [ -0.0000317400000000, -0.0002417600000000, -0.0001164800000000 ] - [ 0.0002611900000000, 0.0004044800000000, 0.0000161800000000 ] - [ 0.0000581300000000, -0.0000573800000000, -0.0000665000000000 ] - [ -0.0000512800000000, 0.0000134700000000, 0.0000282300000000 ] - [ -0.0005381000000000, -0.0017780400000000, -0.0008532600000000 ] - [ 0.0000082900000000, 0.0001490100000000, -0.0000039200000000 ] - [ -0.0000325900000000, -0.0001705500000000, 0.0000054500000000 ] - [ -0.0000151600000000, 0.0001489000000000, -0.0000000500000000 ] - [ -0.0000714500000000, -0.0002563900000000, -0.0000332100000000 ] - [ -0.0000814800000000, 0.0000162200000000, 0.0000029300000000 ] - [ -0.0000149700000000, 0.0000811700000000, -0.0000767500000000 ] - [ -0.0000716300000000, 0.0001273800000000, 0.0000972000000000 ] - [ -0.0000827800000000, 0.0000165800000000, -0.0000003100000000 ] - [ 0.0003489900000000, 0.0003447700000000, 0.0001307300000000 ] - [ -0.0000496900000000, -0.0005060700000000, -0.0001620500000000 ] - [ 0.0000381800000000, 0.0005745400000000, -0.0000185800000000 ] - [ 0.0000951800000000, -0.0006127900000000, 0.0000202300000000 ]- atom: 85 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0030995700000000, -0.0050055400000000, 0.0000000000000000 ] - [ 0.0002988700000000, -0.0015598400000000, 0.0000000000000000 ] - [ -0.0002577100000000, 0.0004333600000000, 0.0000000000000000 ] - [ -0.0003702900000000, -0.0006771900000000, 0.0000000000000000 ] - [ -0.0004879400000000, 0.0006964100000000, 0.0000000000000000 ] - [ 0.0002608800000000, -0.0006941600000000, 0.0000000000000000 ] - [ 0.0007020800000000, -0.0003980900000000, 0.0033503700000000 ] - [ 0.0003981600000000, 0.0001296900000000, 0.0004373100000000 ] - [ 0.0003997900000000, -0.0000886600000000, -0.0003266700000000 ] - [ -0.0008452100000000, 0.0001515500000000, -0.0001655400000000 ] - [ 0.0002770400000000, 0.0000737200000000, -0.0002210600000000 ] - [ -0.0002689200000000, -0.0004442400000000, -0.0001643000000000 ] - [ -0.0001671400000000, -0.0000977200000000, 0.0002085000000000 ] - [ 0.0002463200000000, -0.0000058300000000, 0.0002626400000000 ] - [ -0.0002689200000000, -0.0004442400000000, 0.0001643000000000 ] - [ 0.0002770400000000, 0.0000737200000000, 0.0002210600000000 ] - [ 0.0002463200000000, -0.0000058300000000, -0.0002626400000000 ] - [ -0.0001671400000000, -0.0000977200000000, -0.0002085000000000 ] - [ 0.0002860400000000, 0.0001059500000000, -0.0010575200000000 ] - [ 0.0000591700000000, -0.0000206600000000, 0.0008874800000000 ] - [ 0.0002860400000000, 0.0001059500000000, 0.0010575200000000 ] - [ 0.0000591700000000, -0.0000206600000000, -0.0008874800000000 ] - [ 0.0002433600000000, 0.0002755300000000, 0.0000000000000000 ] - [ -0.0004435300000000, -0.0002751500000000, 0.0000000000000000 ] - [ -0.0003798200000000, 0.0002737000000000, 0.0000000000000000 ] - [ 0.0106759300000000, -0.0062713900000000, 0.0000000000000000 ] - [ 0.0000283100000000, -0.0005241300000000, 0.0000000000000000 ] - [ -0.0000066600000000, 0.0003770800000000, 0.0000000000000000 ] - [ 0.0000249100000000, -0.0004132500000000, 0.0000000000000000 ] - [ -0.0002106100000000, 0.0009685300000000, 0.0000000000000000 ] - [ 0.0006598900000000, -0.0001004000000000, 0.0004526200000000 ] - [ -0.0003360300000000, 0.0004929100000000, 0.0003821800000000 ] - [ -0.0010876800000000, -0.0001289600000000, -0.0003548800000000 ] - [ 0.0004966000000000, 0.0003661700000000, -0.0003734400000000 ] - [ -0.0003360300000000, 0.0004929100000000, -0.0003821800000000 ] - [ 0.0006598900000000, -0.0001004000000000, -0.0004526200000000 ] - [ 0.0004966000000000, 0.0003661700000000, 0.0003734400000000 ] - [ -0.0010876800000000, -0.0001289600000000, 0.0003548800000000 ] - [ 0.0003997900000000, -0.0000886600000000, 0.0003266700000000 ] - [ -0.0008452100000000, 0.0001515500000000, 0.0001655400000000 ] - [ 0.0007020800000000, -0.0003980900000000, -0.0033503700000000 ] - [ 0.0003981600000000, 0.0001296900000000, -0.0004373100000000 ] - [ -0.0003212600000000, 0.0006992500000000, 0.0000000000000000 ] - [ -0.0001383700000000, -0.0006892300000000, 0.0000000000000000 ] - [ 0.0001773000000000, 0.0007234600000000, 0.0000000000000000 ] - [ -0.0001385200000000, -0.0008285800000000, 0.0000000000000000 ] - [ 0.0000092900000000, 0.0005899900000000, 0.0000000000000000 ] - [ 0.0001035200000000, -0.0006902900000000, 0.0000000000000000 ] - [ -0.0003596900000000, -0.0002107100000000, 0.0003909400000000 ] - [ 0.0004612100000000, 0.0002002500000000, 0.0005903100000000 ] - [ 0.0004028500000000, -0.0001948600000000, -0.0004319300000000 ] - [ -0.0003869500000000, 0.0001864900000000, -0.0003811300000000 ] - [ 0.0002858400000000, 0.0000832500000000, -0.0002420700000000 ] - [ -0.0002332300000000, -0.0000373800000000, -0.0002675000000000 ] - [ -0.0002489600000000, 0.0000033600000000, 0.0003285500000000 ] - [ 0.0005407000000000, 0.0001766300000000, 0.0009260000000000 ] - [ -0.0002332300000000, -0.0000373800000000, 0.0002675000000000 ] - [ 0.0002858400000000, 0.0000832500000000, 0.0002420700000000 ] - [ 0.0005407000000000, 0.0001766300000000, -0.0009260000000000 ] - [ -0.0002489600000000, 0.0000033600000000, -0.0003285500000000 ] - [ 0.0000541100000000, -0.0001918100000000, 0.0004525000000000 ] - [ 0.0000848500000000, 0.0001814400000000, 0.0004343100000000 ] - [ 0.0000541100000000, -0.0001918100000000, -0.0004525000000000 ] - [ 0.0000848500000000, 0.0001814400000000, -0.0004343100000000 ] - [ 0.0002157200000000, 0.0002954900000000, 0.0000000000000000 ] - [ -0.0000766900000000, -0.0001951700000000, 0.0000000000000000 ] - [ 0.0000165300000000, 0.0004198300000000, 0.0000000000000000 ] - [ 0.0002264700000000, -0.0002530900000000, 0.0000000000000000 ] - [ 0.0001106700000000, -0.0007176300000000, 0.0000000000000000 ] - [ 0.0024235300000000, 0.0044980000000000, 0.0000000000000000 ] - [ 0.0002633700000000, -0.0000075500000000, 0.0000000000000000 ] - [ 0.0000784800000000, 0.0004930900000000, 0.0000000000000000 ] - [ 0.0004914800000000, -0.0001067800000000, 0.0003336400000000 ] - [ -0.0004860400000000, 0.0001149400000000, 0.0003088600000000 ] - [ -0.0004820500000000, -0.0001004100000000, -0.0003268400000000 ] - [ 0.0005482000000000, 0.0001247800000000, -0.0004139700000000 ] - [ -0.0004860400000000, 0.0001149400000000, -0.0003088600000000 ] - [ 0.0004914800000000, -0.0001067800000000, -0.0003336400000000 ] - [ 0.0005482000000000, 0.0001247800000000, 0.0004139700000000 ] - [ -0.0004820500000000, -0.0001004100000000, 0.0003268400000000 ] - [ 0.0004028500000000, -0.0001948600000000, 0.0004319300000000 ] - [ -0.0003869500000000, 0.0001864900000000, 0.0003811300000000 ] - [ -0.0003596900000000, -0.0002107100000000, -0.0003909400000000 ] - [ 0.0004612100000000, 0.0002002500000000, -0.0005903100000000 ] - [ -0.0244241400000000, 0.0066869800000000, 0.0000000000000000 ] - [ 0.0000212600000000, -0.0002091800000000, 0.0000000000000000 ] - [ 0.0044690300000000, 0.0001594400000000, 0.0000000000000000 ] - [ -0.0002608000000000, -0.0001381600000000, 0.0000000000000000 ] - [ 0.0001273000000000, 0.0000966100000000, 0.0001188500000000 ] - [ -0.0004188100000000, -0.0001235100000000, -0.0000199300000000 ] - [ -0.0004188100000000, -0.0001235100000000, 0.0000199300000000 ] - [ 0.0001273000000000, 0.0000966100000000, -0.0001188500000000 ] - [ 0.0001201200000000, 0.0001465400000000, 0.0000000000000000 ] - [ 0.0001335900000000, -0.0002035500000000, 0.0000000000000000 ] - [ 0.0001267300000000, 0.0000688300000000, 0.0000000000000000 ] - [ 0.0001375700000000, -0.0001581400000000, 0.0000000000000000 ] - [ 0.0000988400000000, 0.0000930700000000, -0.0000119800000000 ] - [ 0.0001997900000000, 0.0000038100000000, 0.0000046600000000 ] - [ 0.0001997900000000, 0.0000038100000000, -0.0000046600000000 ] - [ 0.0000988400000000, 0.0000930700000000, 0.0000119800000000 ] - [ 0.0014226600000000, 0.0017203300000000, 0.0000000000000000 ] - [ 0.0001427800000000, -0.0006386900000000, 0.0000000000000000 ] - [ -0.0001443200000000, 0.0005894400000000, 0.0000000000000000 ] - [ -0.0001688600000000, -0.0006345300000000, 0.0000000000000000 ]- atom: 85 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0030799500000000, 0.0063212000000000, 0.0000000000000000 ] - [ -0.0002967500000000, 0.0001435800000000, 0.0000000000000000 ] - [ 0.0007427700000000, 0.0009514400000000, 0.0000000000000000 ] - [ -0.0001207500000000, -0.0007108500000000, 0.0000000000000000 ] - [ -0.0000021100000000, 0.0006904800000000, 0.0000000000000000 ] - [ 0.0002295900000000, -0.0006932500000000, 0.0000000000000000 ] - [ -0.0014515700000000, 0.0000028900000000, -0.0025731900000000 ] - [ 0.0003499000000000, 0.0002617400000000, 0.0003662300000000 ] - [ 0.0003484200000000, -0.0003026100000000, -0.0004769900000000 ] - [ 0.0000952100000000, 0.0002407000000000, -0.0006372500000000 ] - [ 0.0002273500000000, 0.0000284200000000, -0.0003665500000000 ] - [ -0.0002368600000000, 0.0003422200000000, -0.0004249300000000 ] - [ -0.0003374900000000, 0.0002030100000000, 0.0003815500000000 ] - [ 0.0002572600000000, -0.0000952800000000, 0.0003253500000000 ] - [ -0.0002368600000000, 0.0003422200000000, 0.0004249300000000 ] - [ 0.0002273500000000, 0.0000284200000000, 0.0003665500000000 ] - [ 0.0002572600000000, -0.0000952800000000, -0.0003253500000000 ] - [ -0.0003374900000000, 0.0002030100000000, -0.0003815500000000 ] - [ -0.0002765200000000, -0.0004582400000000, 0.0019385700000000 ] - [ -0.0000549600000000, 0.0003713300000000, 0.0000067000000000 ] - [ -0.0002765200000000, -0.0004582400000000, -0.0019385700000000 ] - [ -0.0000549600000000, 0.0003713300000000, -0.0000067000000000 ] - [ 0.0003402300000000, 0.0002823500000000, 0.0000000000000000 ] - [ -0.0001398900000000, -0.0002823400000000, 0.0000000000000000 ] - [ -0.0002039200000000, 0.0002844900000000, 0.0000000000000000 ] - [ -0.0103647200000000, 0.0059073200000000, 0.0000000000000000 ] - [ 0.0000280500000000, -0.0004063700000000, 0.0000000000000000 ] - [ -0.0000507600000000, 0.0005522800000000, 0.0000000000000000 ] - [ -0.0000807600000000, -0.0005173600000000, 0.0000000000000000 ] - [ 0.0002609500000000, -0.0000374300000000, 0.0000000000000000 ] - [ 0.0003128000000000, -0.0001291000000000, 0.0002436800000000 ] - [ -0.0006353500000000, -0.0002602500000000, 0.0003143000000000 ] - [ 0.0001134500000000, -0.0001013100000000, -0.0003466400000000 ] - [ 0.0004803600000000, -0.0001418600000000, -0.0003210900000000 ] - [ -0.0006353500000000, -0.0002602500000000, -0.0003143000000000 ] - [ 0.0003128000000000, -0.0001291000000000, -0.0002436800000000 ] - [ 0.0004803600000000, -0.0001418600000000, 0.0003210900000000 ] - [ 0.0001134500000000, -0.0001013100000000, 0.0003466400000000 ] - [ 0.0003484200000000, -0.0003026100000000, 0.0004769900000000 ] - [ 0.0000952100000000, 0.0002407000000000, 0.0006372500000000 ] - [ -0.0014515700000000, 0.0000028900000000, 0.0025731900000000 ] - [ 0.0003499000000000, 0.0002617400000000, -0.0003662300000000 ] - [ 0.0003204400000000, 0.0007154500000000, 0.0000000000000000 ] - [ 0.0001384000000000, -0.0007260800000000, 0.0000000000000000 ] - [ 0.0003137100000000, 0.0006650100000000, 0.0000000000000000 ] - [ -0.0003538700000000, -0.0005584500000000, 0.0000000000000000 ] - [ -0.0005002500000000, 0.0007975300000000, 0.0000000000000000 ] - [ 0.0003870700000000, -0.0006980500000000, 0.0000000000000000 ] - [ -0.0003894700000000, -0.0001810100000000, 0.0004124100000000 ] - [ 0.0002836200000000, 0.0001944900000000, 0.0002096800000000 ] - [ 0.0003461900000000, -0.0001966800000000, -0.0003715400000000 ] - [ -0.0003624100000000, 0.0002044000000000, -0.0004211600000000 ] - [ 0.0002182200000000, 0.0000183500000000, -0.0003462400000000 ] - [ -0.0002707200000000, -0.0000640200000000, -0.0003204300000000 ] - [ -0.0002549700000000, 0.0000985500000000, 0.0002597700000000 ] - [ -0.0000399900000000, -0.0002781500000000, -0.0003387400000000 ] - [ -0.0002707200000000, -0.0000640200000000, 0.0003204300000000 ] - [ 0.0002182200000000, 0.0000183500000000, 0.0003462400000000 ] - [ -0.0000399900000000, -0.0002781500000000, 0.0003387400000000 ] - [ -0.0002549700000000, 0.0000985500000000, -0.0002597700000000 ] - [ -0.0000541200000000, -0.0001589800000000, 0.0004433100000000 ] - [ -0.0000854300000000, 0.0001692000000000, 0.0004610100000000 ] - [ -0.0000541200000000, -0.0001589800000000, -0.0004433100000000 ] - [ -0.0000854300000000, 0.0001692000000000, -0.0004610100000000 ] - [ 0.0003678000000000, 0.0002627000000000, 0.0000000000000000 ] - [ -0.0005097000000000, -0.0003688000000000, 0.0000000000000000 ] - [ -0.0006042000000000, 0.0001374200000000, 0.0000000000000000 ] - [ 0.0003572100000000, -0.0003041300000000, 0.0000000000000000 ] - [ -0.0000544700000000, -0.0002148600000000, 0.0000000000000000 ] - [ -0.0024950100000000, -0.0036311200000000, 0.0000000000000000 ] - [ -0.0003195400000000, -0.0009180300000000, 0.0000000000000000 ] - [ -0.0000223000000000, 0.0004372400000000, 0.0000000000000000 ] - [ 0.0004815500000000, -0.0001231200000000, 0.0003623600000000 ] - [ -0.0004872900000000, 0.0001156700000000, 0.0003865600000000 ] - [ -0.0004908200000000, -0.0001295200000000, -0.0003694500000000 ] - [ 0.0004241400000000, 0.0001059300000000, -0.0002823500000000 ] - [ -0.0004872900000000, 0.0001156700000000, -0.0003865600000000 ] - [ 0.0004815500000000, -0.0001231200000000, -0.0003623600000000 ] - [ 0.0004241400000000, 0.0001059300000000, 0.0002823500000000 ] - [ -0.0004908200000000, -0.0001295200000000, 0.0003694500000000 ] - [ 0.0003461900000000, -0.0001966800000000, 0.0003715400000000 ] - [ -0.0003624100000000, 0.0002044000000000, 0.0004211600000000 ] - [ -0.0003894700000000, -0.0001810100000000, -0.0004124100000000 ] - [ 0.0002836200000000, 0.0001944900000000, -0.0002096800000000 ] - [ 0.0246042000000000, -0.0064220000000000, 0.0000000000000000 ] - [ -0.0000092700000000, -0.0001191900000000, 0.0000000000000000 ] - [ -0.0043833100000000, 0.0001690700000000, 0.0000000000000000 ] - [ 0.0002487000000000, -0.0001897300000000, 0.0000000000000000 ] - [ -0.0002165400000000, -0.0000958900000000, -0.0001195000000000 ] - [ 0.0005079600000000, 0.0001227000000000, 0.0000200500000000 ] - [ 0.0005079600000000, 0.0001227000000000, -0.0000200500000000 ] - [ -0.0002165400000000, -0.0000958900000000, 0.0001195000000000 ] - [ -0.0001323900000000, 0.0001817000000000, 0.0000000000000000 ] - [ -0.0001212000000000, -0.0001245300000000, 0.0000000000000000 ] - [ -0.0001143800000000, 0.0002591500000000, 0.0000000000000000 ] - [ -0.0001497500000000, -0.0001698200000000, 0.0000000000000000 ] - [ -0.0001876700000000, -0.0000933500000000, 0.0000121600000000 ] - [ -0.0001111900000000, -0.0000040300000000, -0.0000045900000000 ] - [ -0.0001111900000000, -0.0000040300000000, 0.0000045900000000 ] - [ -0.0001876700000000, -0.0000933500000000, -0.0000121600000000 ] - [ -0.0014063200000000, -0.0004686500000000, 0.0000000000000000 ] - [ -0.0001429200000000, -0.0005751500000000, 0.0000000000000000 ] - [ 0.0001443400000000, 0.0006245400000000, 0.0000000000000000 ] - [ 0.0001689400000000, -0.0005791200000000, 0.0000000000000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0045181300000000, 0.0080456400000000, 0.0000000000000000 ] - [ -0.0001933100000000, -0.0007921500000000, 0.0000000000000000 ] - [ 0.0006019300000000, 0.0007550000000000, 0.0000000000000000 ] - [ -0.0002984600000000, -0.0007184100000000, 0.0000000000000000 ] - [ -0.0002795800000000, 0.0006488200000000, 0.0000000000000000 ] - [ 0.0002679400000000, -0.0007864000000000, 0.0000000000000000 ] - [ -0.0003949900000000, 0.0000075200000000, 0.0003187900000000 ] - [ 0.0002396100000000, 0.0001991100000000, 0.0004010400000000 ] - [ 0.0003704400000000, -0.0001738400000000, -0.0004160700000000 ] - [ -0.0006661600000000, 0.0003597800000000, -0.0001280100000000 ] - [ 0.0002350900000000, 0.0001158800000000, -0.0002878100000000 ] - [ -0.0003123600000000, -0.0001735800000000, -0.0003764900000000 ] - [ -0.0001578800000000, 0.0001826600000000, 0.0004344600000000 ] - [ 0.0002207400000000, 0.0000326800000000, 0.0003162600000000 ] - [ -0.0003123600000000, -0.0001735800000000, 0.0003764900000000 ] - [ 0.0002350900000000, 0.0001158800000000, 0.0002878100000000 ] - [ 0.0002207400000000, 0.0000326800000000, -0.0003162600000000 ] - [ -0.0001578800000000, 0.0001826600000000, -0.0004344600000000 ] - [ 0.0001682100000000, 0.0000782500000000, 0.0003721600000000 ] - [ 0.0000225800000000, 0.0009964800000000, -0.0001458800000000 ] - [ 0.0001682100000000, 0.0000782500000000, -0.0003721600000000 ] - [ 0.0000225800000000, 0.0009964800000000, 0.0001458800000000 ] - [ 0.0002203800000000, 0.0004275200000000, 0.0000000000000000 ] - [ -0.0002450100000000, -0.0002259500000000, 0.0000000000000000 ] - [ -0.0002862000000000, 0.0003411000000000, 0.0000000000000000 ] - [ -0.0054314600000000, 0.0024727500000000, 0.0000000000000000 ] - [ -0.0000303400000000, -0.0004887200000000, 0.0000000000000000 ] - [ 0.0000043200000000, 0.0005305000000000, 0.0000000000000000 ] - [ 0.0000237300000000, -0.0004779800000000, 0.0000000000000000 ] - [ -0.0001731800000000, 0.0006283300000000, 0.0000000000000000 ] - [ 0.0004467200000000, -0.0000254300000000, 0.0003142100000000 ] - [ -0.0007037600000000, -0.0003543900000000, 0.0001077600000000 ] - [ -0.0005224300000000, -0.0001691300000000, -0.0003898900000000 ] - [ 0.0005357800000000, -0.0002318100000000, -0.0002702200000000 ] - [ -0.0007037600000000, -0.0003543900000000, -0.0001077600000000 ] - [ 0.0004467200000000, -0.0000254300000000, -0.0003142100000000 ] - [ 0.0005357800000000, -0.0002318100000000, 0.0002702200000000 ] - [ -0.0005224300000000, -0.0001691300000000, 0.0003898900000000 ] - [ 0.0003704400000000, -0.0001738400000000, 0.0004160700000000 ] - [ -0.0006661600000000, 0.0003597800000000, 0.0001280100000000 ] - [ -0.0003949900000000, 0.0000075200000000, -0.0003187900000000 ] - [ 0.0002396100000000, 0.0001991100000000, -0.0004010400000000 ] - [ 0.0001014500000000, 0.0006760600000000, 0.0000000000000000 ] - [ -0.0000321400000000, -0.0007415300000000, 0.0000000000000000 ] - [ 0.0003961600000000, 0.0006194700000000, 0.0000000000000000 ] - [ 0.0000274300000000, -0.0004412000000000, 0.0000000000000000 ] - [ -0.0001219500000000, 0.0001553400000000, 0.0000000000000000 ] - [ 0.0001860600000000, -0.0006498000000000, 0.0000000000000000 ] - [ -0.0003785400000000, -0.0001859700000000, 0.0004018000000000 ] - [ 0.0005879200000000, 0.0002223000000000, 0.0002938100000000 ] - [ 0.0003635800000000, -0.0001690100000000, -0.0004282300000000 ] - [ -0.0004031000000000, 0.0002174400000000, -0.0004100300000000 ] - [ 0.0003883300000000, -0.0000715400000000, -0.0002289100000000 ] - [ -0.0002557900000000, -0.0001126500000000, -0.0002794700000000 ] - [ -0.0002873500000000, 0.0000096700000000, 0.0002824100000000 ] - [ 0.0002447800000000, -0.0005014000000000, -0.0001615800000000 ] - [ -0.0002557900000000, -0.0001126500000000, 0.0002794700000000 ] - [ 0.0003883300000000, -0.0000715400000000, 0.0002289100000000 ] - [ 0.0002447800000000, -0.0005014000000000, 0.0001615800000000 ] - [ -0.0002873500000000, 0.0000096700000000, -0.0002824100000000 ] - [ 0.0000114400000000, -0.0001299500000000, 0.0004543100000000 ] - [ -0.0000158000000000, 0.0002246200000000, 0.0004491700000000 ] - [ 0.0000114400000000, -0.0001299500000000, -0.0004543100000000 ] - [ -0.0000158000000000, 0.0002246200000000, -0.0004491700000000 ] - [ 0.0002692600000000, 0.0002668300000000, 0.0000000000000000 ] - [ -0.0007090100000000, -0.0006514000000000, 0.0000000000000000 ] - [ -0.0005101600000000, 0.0003298300000000, 0.0000000000000000 ] - [ 0.0004795600000000, -0.0002954600000000, 0.0000000000000000 ] - [ 0.0000081900000000, -0.0005358200000000, 0.0000000000000000 ] - [ 0.0034765200000000, 0.0059921700000000, 0.0000000000000000 ] - [ -0.0001508700000000, -0.0010557000000000, 0.0000000000000000 ] - [ -0.0000752100000000, 0.0005261000000000, 0.0000000000000000 ] - [ 0.0004868900000000, -0.0001851400000000, 0.0003630300000000 ] - [ -0.0004755700000000, 0.0000784800000000, 0.0003411200000000 ] - [ -0.0004902400000000, -0.0001701500000000, -0.0003632800000000 ] - [ 0.0004666200000000, 0.0000446600000000, -0.0002556700000000 ] - [ -0.0004755700000000, 0.0000784800000000, -0.0003411200000000 ] - [ 0.0004868900000000, -0.0001851400000000, -0.0003630300000000 ] - [ 0.0004666200000000, 0.0000446600000000, 0.0002556700000000 ] - [ -0.0004902400000000, -0.0001701500000000, 0.0003632800000000 ] - [ 0.0003635800000000, -0.0001690100000000, 0.0004282300000000 ] - [ -0.0004031000000000, 0.0002174400000000, 0.0004100300000000 ] - [ -0.0003785400000000, -0.0001859700000000, -0.0004018000000000 ] - [ 0.0005879200000000, 0.0002223000000000, -0.0002938100000000 ] - [ 0.0065162100000000, -0.0175730400000000, 0.0000000000000000 ] - [ -0.0000387000000000, -0.0001914600000000, 0.0000000000000000 ] - [ 0.0000049400000000, -0.0011493600000000, 0.0000000000000000 ] - [ -0.0000319100000000, -0.0001910900000000, 0.0000000000000000 ] - [ 0.0002546500000000, 0.0002637600000000, 0.0002296300000000 ] - [ -0.0002901400000000, 0.0007945100000000, -0.0004557700000000 ] - [ -0.0002901400000000, 0.0007945100000000, 0.0004557700000000 ] - [ 0.0002546500000000, 0.0002637600000000, -0.0002296300000000 ] - [ -0.0000237000000000, 0.0002311300000000, 0.0000000000000000 ] - [ -0.0000332600000000, -0.0000868000000000, 0.0000000000000000 ] - [ 0.0001010600000000, 0.0003032900000000, 0.0000000000000000 ] - [ -0.0000119700000000, -0.0001209300000000, 0.0000000000000000 ] - [ -0.0000098400000000, -0.0001710700000000, -0.0000934000000000 ] - [ 0.0000277200000000, -0.0000737700000000, 0.0000312100000000 ] - [ 0.0000277200000000, -0.0000737700000000, -0.0000312100000000 ] - [ -0.0000098400000000, -0.0001710700000000, 0.0000934000000000 ] - [ 0.0011179300000000, 0.0031459900000000, 0.0000000000000000 ] - [ -0.0000053200000000, -0.0008938900000000, 0.0000000000000000 ] - [ -0.0000346200000000, 0.0006589600000000, 0.0000000000000000 ] - [ 0.0000170900000000, -0.0005457400000000, 0.0000000000000000 ]- atom: 85 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0046588100000000, -0.0068297500000000, 0.0000000000000000 ] - [ 0.0001940100000000, -0.0006209000000000, 0.0000000000000000 ] - [ -0.0001113300000000, 0.0006312300000000, 0.0000000000000000 ] - [ -0.0001921200000000, -0.0006691300000000, 0.0000000000000000 ] - [ -0.0002095600000000, 0.0007371600000000, 0.0000000000000000 ] - [ 0.0002229300000000, -0.0006003800000000, 0.0000000000000000 ] - [ -0.0003467100000000, -0.0004041100000000, 0.0005065000000000 ] - [ 0.0005095800000000, 0.0001918900000000, 0.0004019800000000 ] - [ 0.0003786800000000, -0.0002178400000000, -0.0003876500000000 ] - [ -0.0000830200000000, 0.0000292100000000, -0.0006733100000000 ] - [ 0.0002692900000000, -0.0000146200000000, -0.0003001400000000 ] - [ -0.0001949600000000, 0.0000690500000000, -0.0002120100000000 ] - [ -0.0003453200000000, -0.0000828100000000, 0.0001543200000000 ] - [ 0.0002834700000000, -0.0001345700000000, 0.0002715600000000 ] - [ -0.0001949600000000, 0.0000690500000000, 0.0002120100000000 ] - [ 0.0002692900000000, -0.0000146200000000, 0.0003001400000000 ] - [ 0.0002834700000000, -0.0001345700000000, -0.0002715600000000 ] - [ -0.0003453200000000, -0.0000828100000000, -0.0001543200000000 ] - [ -0.0001707700000000, -0.0004293000000000, 0.0005317700000000 ] - [ -0.0000182600000000, -0.0006536000000000, 0.0010406200000000 ] - [ -0.0001707700000000, -0.0004293000000000, -0.0005317700000000 ] - [ -0.0000182600000000, -0.0006536000000000, -0.0010406200000000 ] - [ 0.0003635600000000, 0.0001300300000000, 0.0000000000000000 ] - [ -0.0003375400000000, -0.0003310800000000, 0.0000000000000000 ] - [ -0.0002973000000000, 0.0002170100000000, 0.0000000000000000 ] - [ 0.0059446100000000, -0.0030333500000000, 0.0000000000000000 ] - [ 0.0000862000000000, -0.0004422000000000, 0.0000000000000000 ] - [ -0.0000608800000000, 0.0003991700000000, 0.0000000000000000 ] - [ -0.0000793100000000, -0.0004529400000000, 0.0000000000000000 ] - [ 0.0002224600000000, 0.0003058100000000, 0.0000000000000000 ] - [ 0.0005258400000000, -0.0002054600000000, 0.0003827100000000 ] - [ -0.0002659700000000, 0.0005890600000000, 0.0005912200000000 ] - [ -0.0004514300000000, -0.0000645200000000, -0.0003088700000000 ] - [ 0.0004426800000000, 0.0004545800000000, -0.0004233500000000 ] - [ -0.0002659700000000, 0.0005890600000000, -0.0005912200000000 ] - [ 0.0005258400000000, -0.0002054600000000, -0.0003827100000000 ] - [ 0.0004426800000000, 0.0004545800000000, 0.0004233500000000 ] - [ -0.0004514300000000, -0.0000645200000000, 0.0003088700000000 ] - [ 0.0003786800000000, -0.0002178400000000, 0.0003876500000000 ] - [ -0.0000830200000000, 0.0000292100000000, 0.0006733100000000 ] - [ -0.0003467100000000, -0.0004041100000000, -0.0005065000000000 ] - [ 0.0005095800000000, 0.0001918900000000, -0.0004019800000000 ] - [ -0.0001017300000000, 0.0007383600000000, 0.0000000000000000 ] - [ 0.0000324000000000, -0.0006731900000000, 0.0000000000000000 ] - [ 0.0000933700000000, 0.0007686900000000, 0.0000000000000000 ] - [ -0.0005191700000000, -0.0009458200000000, 0.0000000000000000 ] - [ -0.0003676500000000, 0.0012353500000000, 0.0000000000000000 ] - [ 0.0003045000000000, -0.0007379800000000, 0.0000000000000000 ] - [ -0.0003707000000000, -0.0002058100000000, 0.0004015100000000 ] - [ 0.0001600400000000, 0.0001704200000000, 0.0005106200000000 ] - [ 0.0003856700000000, -0.0002228600000000, -0.0003750800000000 ] - [ -0.0003460000000000, 0.0001734800000000, -0.0003922600000000 ] - [ 0.0001157100000000, 0.0001733900000000, -0.0003594700000000 ] - [ -0.0002487700000000, 0.0000122000000000, -0.0003089600000000 ] - [ -0.0002166000000000, 0.0000923100000000, 0.0003059800000000 ] - [ 0.0002613400000000, 0.0004020900000000, 0.0007533800000000 ] - [ -0.0002487700000000, 0.0000122000000000, 0.0003089600000000 ] - [ 0.0001157100000000, 0.0001733900000000, 0.0003594700000000 ] - [ 0.0002613400000000, 0.0004020900000000, -0.0007533800000000 ] - [ -0.0002166000000000, 0.0000923100000000, -0.0003059800000000 ] - [ -0.0000115300000000, -0.0002212500000000, 0.0004414100000000 ] - [ 0.0000155300000000, 0.0001258300000000, 0.0004463200000000 ] - [ -0.0000115300000000, -0.0002212500000000, -0.0004414100000000 ] - [ 0.0000155300000000, 0.0001258300000000, -0.0004463200000000 ] - [ 0.0003146400000000, 0.0002914600000000, 0.0000000000000000 ] - [ 0.0001283800000000, 0.0000909000000000, 0.0000000000000000 ] - [ -0.0000757100000000, 0.0002286200000000, 0.0000000000000000 ] - [ 0.0001024500000000, -0.0002616700000000, 0.0000000000000000 ] - [ 0.0000473100000000, -0.0003946400000000, 0.0000000000000000 ] - [ -0.0036285700000000, -0.0051991400000000, 0.0000000000000000 ] - [ 0.0000974200000000, 0.0001315200000000, 0.0000000000000000 ] - [ 0.0001311400000000, 0.0004032200000000, 0.0000000000000000 ] - [ 0.0004862800000000, -0.0000446700000000, 0.0003328600000000 ] - [ -0.0004979000000000, 0.0001528300000000, 0.0003545600000000 ] - [ -0.0004828100000000, -0.0000598200000000, -0.0003330500000000 ] - [ 0.0005067900000000, 0.0001865500000000, -0.0004407100000000 ] - [ -0.0004979000000000, 0.0001528300000000, -0.0003545600000000 ] - [ 0.0004862800000000, -0.0000446700000000, -0.0003328600000000 ] - [ 0.0005067900000000, 0.0001865500000000, 0.0004407100000000 ] - [ -0.0004828100000000, -0.0000598200000000, 0.0003330500000000 ] - [ 0.0003856700000000, -0.0002228600000000, 0.0003750800000000 ] - [ -0.0003460000000000, 0.0001734800000000, 0.0003922600000000 ] - [ -0.0003707000000000, -0.0002058100000000, -0.0004015100000000 ] - [ 0.0001600400000000, 0.0001704200000000, -0.0005106200000000 ] - [ -0.0065902800000000, 0.0181423900000000, 0.0000000000000000 ] - [ 0.0000512000000000, -0.0001363000000000, 0.0000000000000000 ] - [ -0.0000047200000000, 0.0014792300000000, 0.0000000000000000 ] - [ 0.0000198100000000, -0.0001365800000000, 0.0000000000000000 ] - [ -0.0003425900000000, -0.0002633700000000, -0.0002297300000000 ] - [ 0.0003769900000000, -0.0007902100000000, 0.0004513000000000 ] - [ 0.0003769900000000, -0.0007902100000000, -0.0004513000000000 ] - [ -0.0003425900000000, -0.0002633700000000, 0.0002297300000000 ] - [ 0.0000115000000000, 0.0000967500000000, 0.0000000000000000 ] - [ 0.0000456900000000, -0.0002417400000000, 0.0000000000000000 ] - [ -0.0000892400000000, 0.0000241400000000, 0.0000000000000000 ] - [ -0.0000001800000000, -0.0002074000000000, 0.0000000000000000 ] - [ -0.0000790100000000, 0.0001719400000000, 0.0000939200000000 ] - [ 0.0000610300000000, 0.0000740300000000, -0.0000313600000000 ] - [ 0.0000610300000000, 0.0000740300000000, 0.0000313600000000 ] - [ -0.0000790100000000, 0.0001719400000000, -0.0000939200000000 ] - [ -0.0010423800000000, -0.0018118000000000, 0.0000000000000000 ] - [ 0.0000044500000000, -0.0003194600000000, 0.0000000000000000 ] - [ 0.0000348500000000, 0.0005542200000000, 0.0000000000000000 ] - [ -0.0000171400000000, -0.0006678800000000, 0.0000000000000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000095300000000, 0.0007238200000000, -0.0001862500000000 ] - [ -0.0000016700000000, -0.0007048300000000, -0.0004431300000000 ] - [ 0.0002443000000000, 0.0006931900000000, 0.0001035000000000 ] - [ -0.0002452100000000, -0.0006941100000000, -0.0000001000000000 ] - [ -0.0002443700000000, 0.0006931900000000, 0.0000083200000000 ] - [ 0.0002449000000000, -0.0006939300000000, 0.0000215000000000 ] - [ 0.0022487800000000, -0.0004521900000000, 0.0057224300000000 ] - [ 0.0003538400000000, 0.0001825100000000, 0.0003885700000000 ] - [ 0.0003399100000000, -0.0002753900000000, -0.0004846100000000 ] - [ -0.0002777900000000, 0.0002651600000000, -0.0005413500000000 ] - [ 0.0002522500000000, 0.0000060900000000, -0.0002490800000000 ] - [ -0.0003574300000000, -0.0001451200000000, -0.0002359900000000 ] - [ -0.0004806800000000, 0.0001866500000000, -0.0000532700000000 ] - [ 0.0002496300000000, -0.0000491900000000, 0.0002922300000000 ] - [ -0.0001472800000000, 0.0000424000000000, 0.0003516000000000 ] - [ 0.0002522200000000, 0.0000966400000000, 0.0003388200000000 ] - [ 0.0002545800000000, -0.0000522100000000, -0.0002959200000000 ] - [ -0.0000231300000000, -0.0000817700000000, -0.0006417100000000 ] - [ -0.0008092500000000, 0.0000297600000000, 0.0020198200000000 ] - [ 0.0001504100000000, 0.0000950300000000, 0.0003215200000000 ] - [ 0.0008449000000000, -0.0003859900000000, 0.0011734500000000 ] - [ -0.0001506300000000, 0.0002587200000000, -0.0005717200000000 ] - [ 0.0002917500000000, 0.0002794400000000, -0.0000140700000000 ] - [ -0.0002914400000000, -0.0002789900000000, -0.0000200600000000 ] - [ -0.0002919000000000, 0.0002796100000000, -0.0000020700000000 ] - [ 0.0003126200000000, -0.0002892500000000, -0.0004420500000000 ] - [ 0.0000279200000000, -0.0004655800000000, -0.0000104500000000 ] - [ -0.0000281400000000, 0.0004649600000000, -0.0000043200000000 ] - [ -0.0000275500000000, -0.0004655400000000, 0.0000010900000000 ] - [ 0.0000272600000000, 0.0004659000000000, 0.0001258500000000 ] - [ 0.0001451100000000, -0.0004991300000000, -0.0002023400000000 ] - [ -0.0004498400000000, 0.0000468700000000, 0.0004239200000000 ] - [ -0.0002908700000000, 0.0003537600000000, 0.0004531600000000 ] - [ 0.0004045900000000, 0.0003012800000000, -0.0002311500000000 ] - [ -0.0005239200000000, 0.0001807500000000, -0.0002716500000000 ] - [ 0.0008255300000000, 0.0002695700000000, -0.0008994800000000 ] - [ 0.0005693400000000, -0.0000728700000000, 0.0004650600000000 ] - [ -0.0006837000000000, -0.0005773900000000, 0.0011323900000000 ] - [ 0.0004096400000000, -0.0001174600000000, 0.0003196700000000 ] - [ -0.0004716300000000, 0.0001272400000000, 0.0002600800000000 ] - [ -0.0030965900000000, 0.0000523400000000, 0.0050887500000000 ] - [ 0.0003947800000000, 0.0002092800000000, -0.0004142600000000 ] - [ -0.0000002600000000, 0.0007074600000000, 0.0000099300000000 ] - [ -0.0000000300000000, -0.0007077900000000, -0.0000006100000000 ] - [ 0.0002449300000000, 0.0006938800000000, -0.0000086600000000 ] - [ -0.0002453200000000, -0.0006940000000000, -0.0003801200000000 ] - [ -0.0002448500000000, 0.0006936900000000, 0.0000896600000000 ] - [ 0.0002446200000000, -0.0006943300000000, -0.0000451200000000 ] - [ -0.0003731600000000, -0.0001953100000000, 0.0004024000000000 ] - [ 0.0002478600000000, 0.0002546000000000, 0.0003904400000000 ] - [ 0.0003721200000000, -0.0001874900000000, -0.0003977100000000 ] - [ -0.0003719200000000, 0.0001864300000000, -0.0003989300000000 ] - [ 0.0002538900000000, 0.0000626300000000, -0.0003081000000000 ] - [ -0.0002672500000000, -0.0000572900000000, -0.0003121600000000 ] - [ -0.0002503900000000, 0.0000519100000000, 0.0002935400000000 ] - [ 0.0003718400000000, -0.0002280800000000, 0.0003063800000000 ] - [ -0.0002371400000000, -0.0000436800000000, 0.0002768300000000 ] - [ 0.0002505500000000, 0.0000390300000000, 0.0002800100000000 ] - [ 0.0001326800000000, 0.0001262300000000, -0.0002831500000000 ] - [ -0.0002541500000000, 0.0000497700000000, -0.0002945500000000 ] - [ 0.0000003100000000, -0.0001761300000000, 0.0004495100000000 ] - [ -0.0000110100000000, 0.0001884400000000, 0.0004517000000000 ] - [ -0.0000003000000000, -0.0001743700000000, -0.0004470800000000 ] - [ 0.0000108900000000, 0.0001618600000000, -0.0004444400000000 ] - [ 0.0002913900000000, 0.0002796400000000, -0.0000147400000000 ] - [ -0.0002925000000000, -0.0002803300000000, 0.0000867200000000 ] - [ -0.0002913700000000, 0.0002787100000000, 0.0002933500000000 ] - [ 0.0002919600000000, -0.0002794900000000, 0.0000130000000000 ] - [ 0.0000276000000000, -0.0004657100000000, 0.0000850400000000 ] - [ -0.0000215400000000, 0.0004765000000000, -0.0000688700000000 ] - [ -0.0000261500000000, -0.0004564100000000, 0.0004909400000000 ] - [ 0.0000277400000000, 0.0004655400000000, -0.0000037000000000 ] - [ 0.0004853000000000, -0.0001139300000000, 0.0003524400000000 ] - [ -0.0004886700000000, 0.0001141700000000, 0.0003423800000000 ] - [ -0.0004863600000000, -0.0001159300000000, -0.0003482900000000 ] - [ 0.0004954200000000, 0.0001056000000000, -0.0003146100000000 ] - [ -0.0004848200000000, 0.0001166900000000, -0.0003532200000000 ] - [ 0.0004878900000000, -0.0001162000000000, -0.0003438100000000 ] - [ 0.0004777200000000, 0.0001245500000000, 0.0003817900000000 ] - [ -0.0004866900000000, -0.0001142800000000, 0.0003482000000000 ] - [ 0.0003768200000000, -0.0002041100000000, 0.0004059600000000 ] - [ -0.0003769700000000, 0.0002047000000000, 0.0004035000000000 ] - [ -0.0003758300000000, -0.0001964200000000, -0.0004010700000000 ] - [ 0.0005004900000000, 0.0001377000000000, -0.0004137600000000 ] - [ 0.0000575000000000, 0.0001460000000000, -0.0131197000000000 ] - [ 0.0000062300000000, -0.0001646400000000, -0.0000034300000000 ] - [ -0.0000018400000000, 0.0001641900000000, -0.0006746300000000 ] - [ -0.0000063000000000, -0.0001650700000000, 0.0000929500000000 ] - [ -0.0000512800000000, 0.0000099900000000, -0.0000086000000000 ] - [ 0.0000665500000000, -0.0002398000000000, 0.0000539500000000 ] - [ 0.0000225000000000, 0.0002413800000000, 0.0000519100000000 ] - [ -0.0000384500000000, -0.0000095100000000, -0.0000073300000000 ] - [ -0.0000060800000000, 0.0001641500000000, 0.0000003900000000 ] - [ 0.0000060300000000, -0.0001639600000000, -0.0000032300000000 ] - [ 0.0000062400000000, 0.0001640700000000, 0.0000016800000000 ] - [ -0.0000059400000000, -0.0001640100000000, 0.0000000100000000 ] - [ -0.0000532800000000, -0.0000059900000000, 0.0000060000000000 ] - [ 0.0000450300000000, 0.0000003800000000, 0.0000011100000000 ] - [ 0.0000442400000000, -0.0000006200000000, 0.0000008500000000 ] - [ -0.0000358500000000, 0.0000057400000000, 0.0000063500000000 ] - [ -0.0000021300000000, 0.0006027300000000, 0.0002393100000000 ] - [ -0.0000001100000000, -0.0006068000000000, -0.0000052900000000 ] - [ -0.0000000600000000, 0.0006066200000000, -0.0000006000000000 ] - [ 0.0000000100000000, -0.0006065000000000, 0.0000006100000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000929700000000, 0.0006665700000000, -0.0001026900000000 ] - [ 0.0000929700000000, -0.0006665700000000, 0.0001026900000000 ] - [ -0.0000256500000000, 0.0007338900000000, -0.0000047700000000 ] - [ 0.0020096200000000, 0.0000222300000000, 0.0021766400000000 ] - [ 0.0020096200000000, -0.0000222300000000, -0.0021766400000000 ] - [ -0.0000256500000000, -0.0007338900000000, 0.0000047700000000 ] - [ -0.0003429600000000, -0.0003081600000000, 0.0004120800000000 ] - [ -0.0001601800000000, 0.0003958800000000, 0.0002009700000000 ] - [ -0.0001601800000000, -0.0003958800000000, -0.0002009700000000 ] - [ -0.0003429600000000, 0.0003081600000000, -0.0004120800000000 ] - [ 0.0001061500000000, -0.0001299400000000, -0.0003770200000000 ] - [ -0.0002483900000000, -0.0000615200000000, -0.0003427500000000 ] - [ -0.0002483900000000, 0.0000615200000000, 0.0003427500000000 ] - [ 0.0001061500000000, 0.0001299400000000, 0.0003770200000000 ] - [ -0.0002498200000000, -0.0000685200000000, 0.0003396100000000 ] - [ 0.0009927700000000, -0.0017823200000000, 0.0005224200000000 ] - [ 0.0009927700000000, 0.0017823200000000, -0.0005224200000000 ] - [ -0.0002498200000000, 0.0000685200000000, -0.0003396100000000 ] - [ -0.0000802300000000, -0.0004342300000000, 0.0006440400000000 ] - [ 0.0000762100000000, 0.0002761200000000, 0.0005287100000000 ] - [ 0.0000762100000000, -0.0002761200000000, -0.0005287100000000 ] - [ -0.0000802300000000, 0.0004342300000000, -0.0006440400000000 ] - [ 0.0001808600000000, 0.0002872800000000, 0.0000010000000000 ] - [ -0.0004573600000000, -0.0011183800000000, 0.0001379200000000 ] - [ -0.0004573600000000, 0.0011183800000000, -0.0001379200000000 ] - [ 0.0001808600000000, -0.0002872800000000, -0.0000010000000000 ] - [ 0.0001504900000000, -0.0005021300000000, 0.0000026900000000 ] - [ 0.0008329200000000, 0.0004016400000000, 0.0001000700000000 ] - [ 0.0008329200000000, -0.0004016400000000, -0.0001000700000000 ] - [ 0.0001504900000000, 0.0005021300000000, -0.0000026900000000 ] - [ 0.0004862900000000, -0.0001075900000000, 0.0000411700000000 ] - [ -0.0005325700000000, 0.0000209500000000, 0.0003608800000000 ] - [ -0.0005325700000000, -0.0000209500000000, -0.0003608800000000 ] - [ 0.0004862900000000, 0.0001075900000000, -0.0000411700000000 ] - [ -0.0004617300000000, 0.0000262100000000, -0.0002522800000000 ] - [ 0.0007350100000000, 0.0013310100000000, -0.0008432600000000 ] - [ 0.0007350100000000, -0.0013310100000000, 0.0008432600000000 ] - [ -0.0004617300000000, -0.0000262100000000, 0.0002522800000000 ] - [ 0.0002894300000000, -0.0003529700000000, 0.0004106700000000 ] - [ -0.0003086200000000, 0.0003193400000000, 0.0003555500000000 ] - [ -0.0003086200000000, -0.0003193400000000, -0.0003555500000000 ] - [ 0.0002894300000000, 0.0003529700000000, -0.0004106700000000 ] - [ -0.0002715600000000, 0.0007087000000000, -0.0000080400000000 ] - [ -0.0002715600000000, -0.0007087000000000, 0.0000080400000000 ] - [ 0.0006437000000000, 0.0003857300000000, 0.0001680600000000 ] - [ -0.0003807900000000, -0.0007288500000000, 0.0000213800000000 ] - [ -0.0003807900000000, 0.0007288500000000, -0.0000213800000000 ] - [ 0.0006437000000000, -0.0003857300000000, -0.0001680600000000 ] - [ -0.0003469300000000, -0.0003023300000000, 0.0004142800000000 ] - [ 0.0003707000000000, 0.0001785600000000, 0.0004155900000000 ] - [ 0.0003707000000000, -0.0001785600000000, -0.0004155900000000 ] - [ -0.0003469300000000, 0.0003023300000000, -0.0004142800000000 ] - [ 0.0002386800000000, 0.0001077100000000, -0.0002732100000000 ] - [ -0.0004104500000000, 0.0002791400000000, -0.0003584900000000 ] - [ -0.0004104500000000, -0.0002791400000000, 0.0003584900000000 ] - [ 0.0002386800000000, -0.0001077100000000, 0.0002732100000000 ] - [ -0.0005785800000000, 0.0002896700000000, 0.0004388700000000 ] - [ 0.0002363700000000, 0.0001085100000000, 0.0002719100000000 ] - [ 0.0002363700000000, -0.0001085100000000, -0.0002719100000000 ] - [ -0.0005785800000000, -0.0002896700000000, -0.0004388700000000 ] - [ 0.0001189000000000, -0.0001577300000000, 0.0004230500000000 ] - [ 0.0001041100000000, 0.0001688300000000, 0.0004327400000000 ] - [ 0.0001041100000000, -0.0001688300000000, -0.0004327400000000 ] - [ 0.0001189000000000, 0.0001577300000000, -0.0004230500000000 ] - [ 0.0006514300000000, 0.0003673200000000, 0.0002819700000000 ] - [ -0.0003300800000000, -0.0002446300000000, 0.0000115000000000 ] - [ -0.0003300800000000, 0.0002446300000000, -0.0000115000000000 ] - [ 0.0006514300000000, -0.0003673200000000, -0.0002819700000000 ] - [ -0.0000453000000000, 0.0000025800000000, -0.0000506400000000 ] - [ -0.0000346400000000, 0.0003693800000000, 0.0000232000000000 ] - [ -0.0000346400000000, -0.0003693800000000, -0.0000232000000000 ] - [ -0.0000453000000000, -0.0000025800000000, 0.0000506400000000 ] - [ 0.0004992000000000, -0.0001147900000000, 0.0003849400000000 ] - [ -0.0004272200000000, 0.0001755800000000, 0.0002877200000000 ] - [ -0.0004272200000000, -0.0001755800000000, -0.0002877200000000 ] - [ 0.0004992000000000, 0.0001147900000000, -0.0003849400000000 ] - [ -0.0005543100000000, 0.0003217500000000, -0.0002317000000000 ] - [ 0.0004946900000000, -0.0001126600000000, -0.0003861400000000 ] - [ 0.0004946900000000, 0.0001126600000000, 0.0003861400000000 ] - [ -0.0005543100000000, -0.0003217500000000, 0.0002317000000000 ] - [ 0.0003671800000000, -0.0001749900000000, 0.0004145000000000 ] - [ -0.0003547900000000, 0.0002761100000000, 0.0002361200000000 ] - [ -0.0003547900000000, -0.0002761100000000, -0.0002361200000000 ] - [ 0.0003671800000000, 0.0001749900000000, -0.0004145000000000 ] - [ 0.0001659700000000, 0.0004624900000000, -0.0000065300000000 ] - [ -0.0004571800000000, -0.0004979600000000, -0.0000222700000000 ] - [ -0.0004571800000000, 0.0004979600000000, 0.0000222700000000 ] - [ 0.0001659700000000, -0.0004624900000000, 0.0000065300000000 ] - [ -0.0090150300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006230500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011850100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011630000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001374100000000, 0.0001986600000000, -0.0000088500000000 ] - [ 0.0001614600000000, -0.0001806800000000, -0.0000004000000000 ] - [ 0.0001614600000000, 0.0001806800000000, 0.0000004000000000 ] - [ 0.0001374100000000, -0.0001986600000000, 0.0000088500000000 ] - [ 0.0001311800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001519500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001289800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001342300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009847300000000, 0.0005763900000000, 0.0004419100000000 ] - [ 0.0009847300000000, -0.0005763900000000, -0.0004419100000000 ] - [ -0.0001560500000000, 0.0005970300000000, -0.0000032500000000 ] - [ -0.0001560500000000, -0.0005970300000000, 0.0000032500000000 ]- atom: 89 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000958600000000, 0.0007523500000000, 0.0001015800000000 ] - [ -0.0000958600000000, -0.0007523500000000, -0.0001015800000000 ] - [ 0.0005171700000000, 0.0006541700000000, 0.0000050800000000 ] - [ -0.0024407900000000, -0.0013903900000000, -0.0021164800000000 ] - [ -0.0024407900000000, 0.0013903900000000, 0.0021164800000000 ] - [ 0.0005171700000000, -0.0006541700000000, -0.0000050800000000 ] - [ -0.0004066500000000, -0.0000840600000000, 0.0003915200000000 ] - [ 0.0009067000000000, -0.0000067500000000, 0.0006033500000000 ] - [ 0.0009067000000000, 0.0000067500000000, -0.0006033500000000 ] - [ -0.0004066500000000, 0.0000840600000000, -0.0003915200000000 ] - [ 0.0003976100000000, 0.0002313900000000, -0.0002104500000000 ] - [ -0.0002555800000000, -0.0000408300000000, -0.0002456000000000 ] - [ -0.0002555800000000, 0.0000408300000000, 0.0002456000000000 ] - [ 0.0003976100000000, -0.0002313900000000, 0.0002104500000000 ] - [ -0.0002540800000000, -0.0000338000000000, 0.0002485100000000 ] - [ -0.0004703000000000, 0.0018577200000000, 0.0000744200000000 ] - [ -0.0004703000000000, -0.0018577200000000, -0.0000744200000000 ] - [ -0.0002540800000000, 0.0000338000000000, -0.0002485100000000 ] - [ 0.0000806900000000, 0.0000817900000000, 0.0002528500000000 ] - [ -0.0000722500000000, 0.0000768200000000, 0.0003664800000000 ] - [ -0.0000722500000000, -0.0000768200000000, -0.0003664800000000 ] - [ 0.0000806900000000, -0.0000817900000000, -0.0002528500000000 ] - [ 0.0004034800000000, 0.0002710000000000, -0.0000010200000000 ] - [ -0.0001264900000000, 0.0005579700000000, -0.0001371100000000 ] - [ -0.0001264900000000, -0.0005579700000000, 0.0001371100000000 ] - [ 0.0004034800000000, -0.0002710000000000, 0.0000010200000000 ] - [ -0.0000949300000000, -0.0004290600000000, -0.0000027600000000 ] - [ -0.0008905100000000, 0.0005256600000000, -0.0001073400000000 ] - [ -0.0008905100000000, -0.0005256600000000, 0.0001073400000000 ] - [ -0.0000949300000000, 0.0004290600000000, 0.0000027600000000 ] - [ 0.0004858100000000, -0.0001225800000000, 0.0006538500000000 ] - [ -0.0004387500000000, 0.0002085600000000, 0.0003341900000000 ] - [ -0.0004387500000000, -0.0002085600000000, -0.0003341900000000 ] - [ 0.0004858100000000, 0.0001225800000000, -0.0006538500000000 ] - [ -0.0005109100000000, 0.0002027000000000, -0.0004445100000000 ] - [ 0.0002370400000000, -0.0015638600000000, 0.0001472000000000 ] - [ 0.0002370400000000, 0.0015638600000000, -0.0001472000000000 ] - [ -0.0005109100000000, -0.0002027000000000, 0.0004445100000000 ] - [ 0.0004599200000000, -0.0000391500000000, 0.0003935000000000 ] - [ -0.0004416900000000, 0.0000726300000000, 0.0004493100000000 ] - [ -0.0004416900000000, -0.0000726300000000, -0.0004493100000000 ] - [ 0.0004599200000000, 0.0000391500000000, -0.0003935000000000 ] - [ 0.0002718200000000, 0.0007072400000000, 0.0000081400000000 ] - [ 0.0002718200000000, -0.0007072400000000, -0.0000081400000000 ] - [ -0.0001519200000000, 0.0010029600000000, -0.0001674200000000 ] - [ -0.0001102700000000, -0.0006595600000000, -0.0000219200000000 ] - [ -0.0001102700000000, 0.0006595600000000, 0.0000219200000000 ] - [ -0.0001519200000000, -0.0010029600000000, 0.0001674200000000 ] - [ -0.0003992800000000, -0.0000877000000000, 0.0003881400000000 ] - [ 0.0003787600000000, 0.0002135600000000, 0.0003880100000000 ] - [ 0.0003787600000000, -0.0002135600000000, -0.0003880100000000 ] - [ -0.0003992800000000, 0.0000877000000000, -0.0003881400000000 ] - [ 0.0002653700000000, -0.0000056000000000, -0.0003150200000000 ] - [ -0.0000922900000000, -0.0003830100000000, -0.0002318600000000 ] - [ -0.0000922900000000, 0.0003830100000000, 0.0002318600000000 ] - [ 0.0002653700000000, 0.0000056000000000, 0.0003150200000000 ] - [ 0.0000754200000000, -0.0003898800000000, 0.0001493600000000 ] - [ 0.0002676700000000, -0.0000065300000000, 0.0003168600000000 ] - [ 0.0002676700000000, 0.0000065300000000, -0.0003168600000000 ] - [ 0.0000754200000000, 0.0003898800000000, -0.0001493600000000 ] - [ -0.0001192200000000, -0.0001929400000000, 0.0004733200000000 ] - [ -0.0001039800000000, 0.0001825300000000, 0.0004643500000000 ] - [ -0.0001039800000000, -0.0001825300000000, -0.0004643500000000 ] - [ -0.0001192200000000, 0.0001929400000000, -0.0004733200000000 ] - [ -0.0000668900000000, 0.0001904900000000, -0.0002826800000000 ] - [ -0.0002546900000000, -0.0003139400000000, -0.0000118400000000 ] - [ -0.0002546900000000, 0.0003139400000000, 0.0000118400000000 ] - [ -0.0000668900000000, -0.0001904900000000, 0.0002826800000000 ] - [ 0.0001018600000000, -0.0009316100000000, 0.0000498200000000 ] - [ -0.0000207200000000, 0.0005622800000000, -0.0000233800000000 ] - [ -0.0000207200000000, -0.0005622800000000, 0.0000233800000000 ] - [ 0.0001018600000000, 0.0009316100000000, -0.0000498200000000 ] - [ 0.0004736300000000, -0.0001150700000000, 0.0003110600000000 ] - [ -0.0005453900000000, 0.0000543900000000, 0.0004078100000000 ] - [ -0.0005453900000000, -0.0000543900000000, -0.0004078100000000 ] - [ 0.0004736300000000, 0.0001150700000000, -0.0003110600000000 ] - [ -0.0004180200000000, -0.0000926500000000, -0.0004656500000000 ] - [ 0.0004781600000000, -0.0001170900000000, -0.0003095800000000 ] - [ 0.0004781600000000, 0.0001170900000000, 0.0003095800000000 ] - [ -0.0004180200000000, 0.0000926500000000, 0.0004656500000000 ] - [ 0.0003824700000000, -0.0002173100000000, 0.0003889300000000 ] - [ -0.0003953100000000, 0.0001162100000000, 0.0005655900000000 ] - [ -0.0003953100000000, -0.0001162100000000, -0.0005655900000000 ] - [ 0.0003824700000000, 0.0002173100000000, -0.0003889300000000 ] - [ -0.0001780900000000, -0.0001347500000000, 0.0000062900000000 ] - [ 0.0004697400000000, 0.0001690300000000, 0.0000217500000000 ] - [ 0.0004697400000000, -0.0001690300000000, -0.0000217500000000 ] - [ -0.0001780900000000, 0.0001347500000000, -0.0000062900000000 ] - [ 0.0088545400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005349600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011061300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010747800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001493900000000, 0.0001294900000000, 0.0000085900000000 ] - [ -0.0001494100000000, -0.0001474200000000, 0.0000004000000000 ] - [ -0.0001494100000000, 0.0001474200000000, -0.0000004000000000 ] - [ -0.0001493900000000, -0.0001294900000000, -0.0000085900000000 ] - [ -0.0002198700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000630900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000402800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002229600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010268700000000, 0.0006150700000000, -0.0004820700000000 ] - [ -0.0010268700000000, -0.0006150700000000, 0.0004820700000000 ] - [ 0.0001561500000000, 0.0006166000000000, 0.0000028900000000 ] - [ 0.0001561500000000, -0.0006166000000000, -0.0000028900000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004871900000000, 0.0003810100000000, 0.0002957200000000 ] - [ -0.0004887600000000, -0.0010368600000000, 0.0002973000000000 ] - [ 0.0002616900000000, 0.0007254200000000, -0.0000015100000000 ] - [ 0.0002292600000000, -0.0002108700000000, 0.0006979900000000 ] - [ -0.0007169000000000, 0.0011844100000000, 0.0007010900000000 ] - [ 0.0002284900000000, -0.0006619900000000, -0.0000017000000000 ] - [ -0.0003447800000000, -0.0002035400000000, 0.0004191000000000 ] - [ 0.0006031900000000, 0.0002287300000000, 0.0006666000000000 ] - [ 0.0001442200000000, -0.0001630400000000, -0.0001386900000000 ] - [ -0.0004042100000000, 0.0001886900000000, -0.0003846000000000 ] - [ 0.0003620300000000, -0.0001095500000000, -0.0003663700000000 ] - [ -0.0002419600000000, -0.0001667700000000, -0.0002767400000000 ] - [ -0.0002620500000000, -0.0000641400000000, 0.0003114300000000 ] - [ 0.0001423700000000, -0.0002115700000000, 0.0002212100000000 ] - [ -0.0002453700000000, -0.0001441000000000, 0.0002735000000000 ] - [ -0.0006060600000000, 0.0018601700000000, 0.0002827300000000 ] - [ 0.0011477400000000, 0.0017954800000000, -0.0003183600000000 ] - [ -0.0002585900000000, -0.0000416000000000, -0.0003143000000000 ] - [ 0.0001211700000000, -0.0004340400000000, 0.0007200900000000 ] - [ -0.0006152500000000, 0.0002895400000000, 0.0005776100000000 ] - [ 0.0006176300000000, -0.0000646200000000, -0.0003160800000000 ] - [ -0.0001222100000000, -0.0000810900000000, -0.0001734700000000 ] - [ 0.0002682000000000, 0.0002314100000000, 0.0000012000000000 ] - [ -0.0004134400000000, -0.0004266600000000, 0.0000877100000000 ] - [ -0.0001669900000000, 0.0001251100000000, 0.0000877000000000 ] - [ 0.0003155300000000, -0.0003264000000000, 0.0000011800000000 ] - [ 0.0000402900000000, -0.0004907600000000, 0.0000013300000000 ] - [ -0.0003173100000000, 0.0004101100000000, -0.0002398800000000 ] - [ 0.0002557800000000, -0.0005182500000000, -0.0002386900000000 ] - [ 0.0000156800000000, 0.0004397300000000, 0.0000012800000000 ] - [ 0.0003887400000000, -0.0003831400000000, -0.0000573700000000 ] - [ -0.0005467700000000, -0.0000165600000000, 0.0002907200000000 ] - [ -0.0004261400000000, -0.0002454900000000, -0.0004055200000000 ] - [ 0.0005855500000000, -0.0001540600000000, -0.0007546800000000 ] - [ -0.0005270600000000, 0.0000404600000000, -0.0003618900000000 ] - [ 0.0012330500000000, 0.0036936800000000, -0.0021046600000000 ] - [ -0.0003023700000000, 0.0040365000000000, -0.0014573200000000 ] - [ -0.0004460700000000, -0.0001883900000000, 0.0003349500000000 ] - [ 0.0003710500000000, -0.0003409100000000, 0.0006961900000000 ] - [ -0.0003929700000000, 0.0002187300000000, 0.0004304400000000 ] - [ -0.0003558700000000, -0.0001737800000000, -0.0003736600000000 ] - [ 0.0003780700000000, 0.0000508800000000, -0.0001043900000000 ] - [ 0.0001091800000000, 0.0007622100000000, -0.0000005700000000 ] - [ -0.0001090300000000, -0.0006517100000000, -0.0000006900000000 ] - [ -0.0000990200000000, 0.0001744600000000, 0.0004994200000000 ] - [ -0.0003686200000000, -0.0007028700000000, 0.0000163500000000 ] - [ -0.0001216700000000, 0.0006853400000000, 0.0000165700000000 ] - [ 0.0005853100000000, -0.0012139100000000, 0.0004978500000000 ] - [ -0.0005351200000000, -0.0001847900000000, 0.0004303700000000 ] - [ 0.0003617300000000, 0.0001731000000000, 0.0003893900000000 ] - [ 0.0003871300000000, -0.0002185600000000, -0.0004140900000000 ] - [ -0.0002128500000000, 0.0002055000000000, -0.0003715400000000 ] - [ 0.0002307400000000, 0.0001224200000000, -0.0002952200000000 ] - [ -0.0002317800000000, -0.0001572800000000, -0.0003136400000000 ] - [ -0.0002700900000000, -0.0000529200000000, 0.0002743900000000 ] - [ 0.0002732300000000, 0.0000203000000000, 0.0002928700000000 ] - [ -0.0003603700000000, 0.0002422800000000, 0.0005445100000000 ] - [ 0.0002349400000000, 0.0001284800000000, 0.0003027700000000 ] - [ 0.0002690400000000, 0.0000264700000000, -0.0002858600000000 ] - [ -0.0001423800000000, 0.0003461500000000, -0.0000415100000000 ] - [ 0.0000395000000000, -0.0002304200000000, 0.0004450800000000 ] - [ -0.0000343300000000, 0.0001056200000000, 0.0004431000000000 ] - [ 0.0000343100000000, -0.0002455400000000, -0.0004527500000000 ] - [ -0.0000398400000000, 0.0001204000000000, -0.0004503900000000 ] - [ 0.0002520100000000, 0.0001196000000000, -0.0005703900000000 ] - [ -0.0002023700000000, -0.0002677000000000, -0.0000096500000000 ] - [ -0.0003815900000000, 0.0002905000000000, -0.0000095000000000 ] - [ 0.0003293800000000, -0.0004378800000000, -0.0005714200000000 ] - [ 0.0000691600000000, -0.0002031300000000, -0.0003542800000000 ] - [ -0.0000623100000000, 0.0005352800000000, -0.0000193100000000 ] - [ 0.0000066200000000, -0.0003960600000000, -0.0000194700000000 ] - [ -0.0000089400000000, 0.0007323200000000, -0.0003598000000000 ] - [ 0.0004847000000000, -0.0000576600000000, 0.0003323200000000 ] - [ -0.0005357000000000, 0.0001898100000000, 0.0004287400000000 ] - [ -0.0004373100000000, -0.0000397400000000, -0.0002671200000000 ] - [ 0.0004882000000000, 0.0001722800000000, -0.0003641400000000 ] - [ -0.0004600800000000, 0.0001146400000000, -0.0004761100000000 ] - [ 0.0004838100000000, -0.0000518100000000, -0.0003313600000000 ] - [ 0.0004892000000000, 0.0001782300000000, 0.0003647600000000 ] - [ -0.0005124400000000, -0.0001146100000000, 0.0002208200000000 ] - [ 0.0003867600000000, -0.0002136700000000, 0.0004102300000000 ] - [ -0.0003507400000000, 0.0001656200000000, 0.0005151600000000 ] - [ -0.0003983800000000, -0.0002250500000000, -0.0002871600000000 ] - [ 0.0003622300000000, 0.0001782300000000, -0.0003931200000000 ] - [ 0.0000901600000000, 0.0004279500000000, 0.0000096600000000 ] - [ -0.0001180400000000, 0.0006304000000000, 0.0002420500000000 ] - [ 0.0001282000000000, 0.0009543600000000, 0.0002391100000000 ] - [ -0.0001023800000000, 0.0000991600000000, 0.0000098400000000 ] - [ -0.0000331600000000, -0.0116017800000000, 0.0000845700000000 ] - [ 0.0000447200000000, -0.0002733900000000, 0.0002084900000000 ] - [ 0.0000453200000000, -0.0003272700000000, -0.0001728300000000 ] - [ -0.0000446000000000, -0.0006809900000000, 0.0001117300000000 ] - [ 0.0000871800000000, -0.0000075700000000, -0.0000058900000000 ] - [ 0.0000100100000000, -0.0002378800000000, -0.0000005300000000 ] - [ 0.0000021600000000, 0.0000901100000000, -0.0000005200000000 ] - [ -0.0000992200000000, -0.0003353900000000, -0.0000058600000000 ] - [ -0.0000443700000000, 0.0000948500000000, 0.0000343600000000 ] - [ 0.0000447700000000, 0.0002448200000000, -0.0001264600000000 ] - [ 0.0000447200000000, 0.0002623300000000, 0.0000893800000000 ] - [ -0.0000443800000000, 0.0000953700000000, -0.0000348000000000 ] - [ 0.0001337500000000, 0.0013860800000000, 0.0002688300000000 ] - [ -0.0001427500000000, 0.0001765900000000, 0.0002762600000000 ] - [ -0.0000379200000000, 0.0005248300000000, -0.0000003100000000 ] - [ 0.0000377600000000, -0.0006884500000000, 0.0000001000000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002896800000000, 0.0010360800000000, -0.0000959500000000 ] - [ 0.0002895400000000, -0.0003802100000000, -0.0000942700000000 ] - [ 0.0002583200000000, 0.0007057400000000, 0.0000027300000000 ] - [ 0.0021280300000000, 0.0005500200000000, 0.0022889300000000 ] - [ -0.0025445700000000, 0.0019140700000000, 0.0022511100000000 ] - [ 0.0002318500000000, -0.0006822300000000, 0.0000025200000000 ] - [ -0.0003851700000000, -0.0001963600000000, 0.0004382100000000 ] - [ 0.0003291900000000, 0.0002097500000000, 0.0002272100000000 ] - [ 0.0004191200000000, -0.0001812800000000, -0.0005745700000000 ] - [ -0.0003639300000000, 0.0001957000000000, -0.0003654900000000 ] - [ 0.0002838900000000, -0.0000221100000000, -0.0002689500000000 ] - [ -0.0002467000000000, -0.0000540700000000, -0.0003000500000000 ] - [ -0.0002574600000000, 0.0000482500000000, 0.0002882200000000 ] - [ 0.0002199100000000, -0.0001228400000000, 0.0003197600000000 ] - [ -0.0002470400000000, -0.0000645800000000, 0.0002991600000000 ] - [ 0.0006429900000000, -0.0004786400000000, 0.0006083000000000 ] - [ -0.0001384900000000, -0.0005839900000000, 0.0000183200000000 ] - [ -0.0002570700000000, 0.0000377900000000, -0.0002887600000000 ] - [ -0.0002213000000000, -0.0000882600000000, 0.0006306500000000 ] - [ 0.0003673200000000, 0.0001924000000000, 0.0001743200000000 ] - [ -0.0003659000000000, -0.0001578000000000, -0.0007222500000000 ] - [ 0.0002186500000000, 0.0002634700000000, -0.0002677800000000 ] - [ 0.0002518400000000, 0.0002549000000000, 0.0000002300000000 ] - [ -0.0002441100000000, 0.0001353500000000, -0.0001197300000000 ] - [ -0.0003399200000000, 0.0006933800000000, -0.0001194500000000 ] - [ 0.0003321100000000, -0.0003043800000000, 0.0000001900000000 ] - [ 0.0000191700000000, -0.0004949400000000, -0.0000007000000000 ] - [ -0.0006208800000000, 0.0000789000000000, -0.0000578500000000 ] - [ 0.0005635100000000, -0.0008516300000000, -0.0000479300000000 ] - [ 0.0000355900000000, 0.0004364400000000, -0.0000007200000000 ] - [ 0.0005867300000000, -0.0002748700000000, 0.0003339100000000 ] - [ -0.0004985600000000, 0.0000846000000000, 0.0004144900000000 ] - [ -0.0004743300000000, -0.0001451500000000, -0.0002819400000000 ] - [ 0.0003879300000000, -0.0000440700000000, -0.0003603500000000 ] - [ -0.0005023600000000, 0.0000692700000000, -0.0003766300000000 ] - [ 0.0001819400000000, -0.0017749800000000, 0.0004951800000000 ] - [ 0.0007862000000000, -0.0015339700000000, 0.0011980100000000 ] - [ -0.0004707800000000, -0.0001598600000000, 0.0003200200000000 ] - [ 0.0004160200000000, -0.0001531300000000, 0.0004910600000000 ] - [ -0.0003627000000000, 0.0001845000000000, 0.0003422100000000 ] - [ -0.0003864300000000, -0.0002075100000000, -0.0004616500000000 ] - [ 0.0003337500000000, 0.0002384900000000, -0.0003139300000000 ] - [ 0.0001105600000000, 0.0007140200000000, 0.0000081900000000 ] - [ -0.0001107200000000, -0.0007010200000000, 0.0000079700000000 ] - [ 0.0003133800000000, 0.0006738600000000, -0.0001113000000000 ] - [ -0.0002316000000000, -0.0007183800000000, -0.0000085300000000 ] - [ -0.0002587100000000, 0.0006701800000000, -0.0000084200000000 ] - [ 0.0001771700000000, -0.0007155100000000, -0.0001096200000000 ] - [ -0.0005071500000000, -0.0003041200000000, 0.0004980700000000 ] - [ 0.0003585600000000, 0.0001987100000000, 0.0003944400000000 ] - [ 0.0003904500000000, -0.0001930600000000, -0.0004092300000000 ] - [ -0.0002394300000000, 0.0000863700000000, -0.0003036500000000 ] - [ 0.0002650300000000, 0.0000892500000000, -0.0002680700000000 ] - [ -0.0001941000000000, 0.0002419900000000, -0.0002646800000000 ] - [ -0.0003118700000000, 0.0003423900000000, 0.0003238300000000 ] - [ 0.0002392200000000, -0.0000129900000000, 0.0003199200000000 ] - [ 0.0001001500000000, -0.0000652000000000, 0.0002582700000000 ] - [ 0.0002645500000000, 0.0000857000000000, 0.0002643400000000 ] - [ 0.0002396900000000, -0.0000164500000000, -0.0003241500000000 ] - [ -0.0006045000000000, 0.0000352200000000, -0.0003283700000000 ] - [ 0.0000284700000000, -0.0002011200000000, 0.0004549300000000 ] - [ -0.0000280600000000, 0.0001699500000000, 0.0004515300000000 ] - [ 0.0000282500000000, -0.0001806400000000, -0.0004460300000000 ] - [ -0.0000289600000000, 0.0001487000000000, -0.0004421300000000 ] - [ 0.0002210700000000, 0.0003162800000000, 0.0000541400000000 ] - [ -0.0003221900000000, -0.0002748500000000, 0.0000042400000000 ] - [ -0.0002621100000000, 0.0002847300000000, 0.0000043700000000 ] - [ 0.0003629400000000, -0.0002417100000000, 0.0000570100000000 ] - [ -0.0000022800000000, -0.0003200200000000, 0.0000419700000000 ] - [ -0.0000327700000000, 0.0005197500000000, 0.0000098000000000 ] - [ -0.0000219100000000, -0.0004118700000000, 0.0000095200000000 ] - [ 0.0000573700000000, 0.0006114200000000, 0.0000436700000000 ] - [ 0.0004828800000000, -0.0000970300000000, 0.0003454400000000 ] - [ -0.0004360100000000, 0.0000196400000000, 0.0004248700000000 ] - [ -0.0005383600000000, -0.0002115700000000, -0.0002700000000000 ] - [ 0.0004901400000000, 0.0001327500000000, -0.0003512000000000 ] - [ -0.0004217600000000, 0.0000042300000000, -0.0004471800000000 ] - [ 0.0004798700000000, -0.0001069000000000, -0.0003476000000000 ] - [ 0.0004932900000000, 0.0001228000000000, 0.0003487300000000 ] - [ -0.0005502400000000, -0.0002243800000000, 0.0002509700000000 ] - [ 0.0003881100000000, -0.0001974800000000, 0.0004106300000000 ] - [ -0.0002225200000000, 0.0001193000000000, 0.0003016100000000 ] - [ -0.0005283400000000, -0.0002730400000000, -0.0005026900000000 ] - [ 0.0003611100000000, 0.0001944700000000, -0.0003928200000000 ] - [ 0.0001131700000000, 0.0003936900000000, -0.0000080700000000 ] - [ 0.0000258300000000, 0.0002902000000000, 0.0000527200000000 ] - [ -0.0000141000000000, 0.0006168400000000, 0.0000531300000000 ] - [ -0.0001251700000000, 0.0000656400000000, -0.0000078600000000 ] - [ -0.0000715000000000, 0.0000833300000000, -0.0104340900000000 ] - [ 0.0000443500000000, -0.0002084900000000, 0.0003982800000000 ] - [ 0.0000449900000000, -0.0001728200000000, -0.0004315800000000 ] - [ -0.0000446100000000, -0.0001117700000000, 0.0024702900000000 ] - [ -0.0000181600000000, 0.0000704400000000, 0.0000061400000000 ] - [ 0.0000013800000000, -0.0001953400000000, 0.0000009800000000 ] - [ 0.0000106900000000, 0.0001327700000000, 0.0000009800000000 ] - [ 0.0000060100000000, -0.0002577800000000, 0.0000062300000000 ] - [ -0.0000444100000000, 0.0000343600000000, -0.0000116900000000 ] - [ 0.0000444400000000, 0.0001264500000000, 0.0000370900000000 ] - [ 0.0000444300000000, 0.0000893900000000, -0.0000197000000000 ] - [ -0.0000444300000000, 0.0000348200000000, 0.0000128500000000 ] - [ 0.0003600500000000, 0.0007987600000000, 0.0009322100000000 ] - [ -0.0003979200000000, -0.0003947600000000, 0.0009653700000000 ] - [ -0.0000049300000000, 0.0005653000000000, -0.0000010800000000 ] - [ 0.0000050000000000, -0.0006476400000000, -0.0000007900000000 ]- atom: 101 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005828300000000, 0.0007088400000000, 0.0000000000000000 ] - [ -0.0005975400000000, -0.0007106500000000, 0.0000000000000000 ] - [ 0.0006735200000000, 0.0005039800000000, 0.0000000000000000 ] - [ 0.0001739100000000, -0.0007073800000000, 0.0000000000000000 ] - [ 0.0001796900000000, 0.0008858400000000, 0.0000000000000000 ] - [ 0.0006640000000000, -0.0006812600000000, 0.0000000000000000 ] - [ -0.0003761300000000, -0.0000233100000000, 0.0002177400000000 ] - [ 0.0004196800000000, 0.0002726600000000, 0.0003313800000000 ] - [ 0.0003738700000000, -0.0003679200000000, -0.0005875600000000 ] - [ -0.0003297600000000, 0.0001186000000000, -0.0004725800000000 ] - [ 0.0002953100000000, 0.0001246300000000, -0.0003193100000000 ] - [ -0.0002004100000000, 0.0001019400000000, -0.0002900500000000 ] - [ -0.0002091700000000, -0.0000216100000000, 0.0002680700000000 ] - [ 0.0003038200000000, -0.0002045900000000, 0.0002977300000000 ] - [ -0.0002004100000000, 0.0001019400000000, 0.0002900500000000 ] - [ 0.0002953100000000, 0.0001246300000000, 0.0003193100000000 ] - [ 0.0003038200000000, -0.0002045900000000, -0.0002977300000000 ] - [ -0.0002091700000000, -0.0000216100000000, -0.0002680700000000 ] - [ 0.0002621800000000, -0.0001739900000000, 0.0004465000000000 ] - [ 0.0003479500000000, 0.0001750800000000, 0.0004483700000000 ] - [ 0.0002621800000000, -0.0001739900000000, -0.0004465000000000 ] - [ 0.0003479500000000, 0.0001750800000000, -0.0004483700000000 ] - [ 0.0004097500000000, 0.0004295300000000, 0.0000000000000000 ] - [ -0.0003964100000000, -0.0003776800000000, 0.0000000000000000 ] - [ -0.0001741600000000, 0.0001285900000000, 0.0000000000000000 ] - [ 0.0001910200000000, -0.0001815200000000, 0.0000000000000000 ] - [ -0.0002226200000000, -0.0004698000000000, 0.0000000000000000 ] - [ -0.0003471200000000, 0.0002775800000000, 0.0000000000000000 ] - [ -0.0002787900000000, -0.0004608400000000, 0.0000000000000000 ] - [ -0.0002910500000000, 0.0006510900000000, 0.0000000000000000 ] - [ 0.0005863800000000, -0.0000031900000000, -0.0000024200000000 ] - [ -0.0005599800000000, 0.0001006100000000, 0.0002998300000000 ] - [ -0.0003862600000000, -0.0002263900000000, -0.0006993700000000 ] - [ 0.0004124800000000, 0.0001297400000000, -0.0003966200000000 ] - [ -0.0005599800000000, 0.0001006100000000, -0.0002998300000000 ] - [ 0.0005863800000000, -0.0000031900000000, 0.0000024200000000 ] - [ 0.0004124800000000, 0.0001297400000000, 0.0003966200000000 ] - [ -0.0003862600000000, -0.0002263900000000, 0.0006993700000000 ] - [ 0.0003738700000000, -0.0003679200000000, 0.0005875600000000 ] - [ -0.0003297600000000, 0.0001186000000000, 0.0004725800000000 ] - [ -0.0003761300000000, -0.0000233100000000, -0.0002177400000000 ] - [ 0.0004196800000000, 0.0002726600000000, -0.0003313800000000 ] - [ 0.0003870000000000, 0.0007079000000000, 0.0000000000000000 ] - [ 0.0002187500000000, -0.0007079800000000, 0.0000000000000000 ] - [ 0.0001656100000000, 0.0007575900000000, 0.0000000000000000 ] - [ -0.0002230900000000, -0.0005446500000000, 0.0000000000000000 ] - [ -0.0003243200000000, 0.0006314500000000, 0.0000000000000000 ] - [ 0.0002662600000000, -0.0008445400000000, 0.0000000000000000 ] - [ -0.0003742300000000, -0.0001700800000000, 0.0004131100000000 ] - [ 0.0004869200000000, 0.0002158200000000, 0.0003788000000000 ] - [ 0.0003747400000000, -0.0002216100000000, -0.0003904300000000 ] - [ -0.0002612200000000, 0.0001757800000000, -0.0004243800000000 ] - [ 0.0003080600000000, -0.0000792400000000, -0.0003350100000000 ] - [ -0.0001165000000000, -0.0000355400000000, -0.0004173100000000 ] - [ -0.0001957900000000, 0.0001815500000000, 0.0002533200000000 ] - [ 0.0003864000000000, -0.0000655200000000, 0.0001720100000000 ] - [ -0.0001165000000000, -0.0000355400000000, 0.0004173100000000 ] - [ 0.0003080600000000, -0.0000792400000000, 0.0003350100000000 ] - [ 0.0003864000000000, -0.0000655200000000, -0.0001720100000000 ] - [ -0.0001957900000000, 0.0001815500000000, -0.0002533200000000 ] - [ -0.0000898800000000, -0.0001752000000000, 0.0004482500000000 ] - [ -0.0001240200000000, 0.0001749500000000, 0.0004481800000000 ] - [ -0.0000898800000000, -0.0001752000000000, -0.0004482500000000 ] - [ -0.0001240200000000, 0.0001749500000000, -0.0004481800000000 ] - [ 0.0001678300000000, 0.0002700700000000, 0.0000000000000000 ] - [ -0.0003873900000000, -0.0002726600000000, 0.0000000000000000 ] - [ -0.0004150600000000, 0.0002893500000000, 0.0000000000000000 ] - [ 0.0001960800000000, -0.0002861400000000, 0.0000000000000000 ] - [ 0.0000404000000000, -0.0002552800000000, 0.0000000000000000 ] - [ 0.0000857500000000, 0.0004285800000000, 0.0000000000000000 ] - [ -0.0000146100000000, -0.0006766100000000, 0.0000000000000000 ] - [ 0.0001418000000000, 0.0005038100000000, 0.0000000000000000 ] - [ 0.0004907500000000, -0.0001502100000000, 0.0003096400000000 ] - [ -0.0004677900000000, 0.0000827500000000, 0.0004434400000000 ] - [ -0.0004822000000000, -0.0000791300000000, -0.0003865400000000 ] - [ 0.0005052400000000, 0.0001473300000000, -0.0002527300000000 ] - [ -0.0004677900000000, 0.0000827500000000, -0.0004434400000000 ] - [ 0.0004907500000000, -0.0001502100000000, -0.0003096400000000 ] - [ 0.0005052400000000, 0.0001473300000000, 0.0002527300000000 ] - [ -0.0004822000000000, -0.0000791300000000, 0.0003865400000000 ] - [ 0.0003747400000000, -0.0002216100000000, 0.0003904300000000 ] - [ -0.0002612200000000, 0.0001757800000000, 0.0004243800000000 ] - [ -0.0003742300000000, -0.0001700800000000, -0.0004131100000000 ] - [ 0.0004869200000000, 0.0002158200000000, -0.0003788000000000 ] - [ 0.0013992700000000, 0.0012216700000000, 0.0000000000000000 ] - [ 0.0001482500000000, -0.0001690000000000, 0.0000000000000000 ] - [ 0.0014293000000000, -0.0009368700000000, 0.0000000000000000 ] - [ 0.0001352400000000, -0.0001591800000000, 0.0000000000000000 ] - [ 0.0009822200000000, 0.0001500600000000, 0.0004003900000000 ] - [ 0.0010291000000000, -0.0001263500000000, 0.0003574000000000 ] - [ 0.0010291000000000, -0.0001263500000000, -0.0003574000000000 ] - [ 0.0009822200000000, 0.0001500600000000, -0.0004003900000000 ] - [ -0.0001511800000000, 0.0001289400000000, 0.0000000000000000 ] - [ -0.0001624400000000, -0.0001469500000000, 0.0000000000000000 ] - [ -0.0001389500000000, 0.0001990000000000, 0.0000000000000000 ] - [ -0.0001745700000000, -0.0001812000000000, 0.0000000000000000 ] - [ -0.0002002700000000, -0.0000376400000000, -0.0000046900000000 ] - [ -0.0001112700000000, 0.0000379900000000, -0.0000045900000000 ] - [ -0.0001112700000000, 0.0000379900000000, 0.0000045900000000 ] - [ -0.0002002700000000, -0.0000376400000000, 0.0000046900000000 ] - [ -0.0080023200000000, 0.0005982000000000, 0.0000000000000000 ] - [ -0.0007060000000000, -0.0006077300000000, 0.0000000000000000 ] - [ 0.0001644700000000, 0.0006069400000000, 0.0000000000000000 ] - [ 0.0001921200000000, -0.0006069700000000, 0.0000000000000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0012897200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0015032900000000, 0.0000000000000000 ] - [ 0.0001735900000000, 0.0007596500000000, 0.0000000000000000 ] - [ -0.0000161100000000, -0.0007159000000000, 0.0000000000000000 ] - [ -0.0001735900000000, 0.0007596500000000, 0.0000000000000000 ] - [ 0.0000161100000000, -0.0007159000000000, 0.0000000000000000 ] - [ -0.0004137100000000, -0.0000938400000000, 0.0002577500000000 ] - [ 0.0001976700000000, 0.0003961500000000, 0.0003121700000000 ] - [ 0.0004137100000000, -0.0000938400000000, -0.0002577500000000 ] - [ -0.0001976700000000, 0.0003961500000000, -0.0003121700000000 ] - [ 0.0002996300000000, 0.0002007700000000, -0.0002456800000000 ] - [ -0.0002255700000000, 0.0000471300000000, -0.0003283000000000 ] - [ -0.0002996300000000, 0.0002007700000000, 0.0002456800000000 ] - [ 0.0002255700000000, 0.0000471300000000, 0.0003283000000000 ] - [ -0.0002255700000000, 0.0000471300000000, 0.0003283000000000 ] - [ 0.0002996300000000, 0.0002007700000000, 0.0002456800000000 ] - [ 0.0002255700000000, 0.0000471300000000, -0.0003283000000000 ] - [ -0.0002996300000000, 0.0002007700000000, -0.0002456800000000 ] - [ 0.0000000000000000, 0.0001807800000000, -0.0005048200000000 ] - [ 0.0000000000000000, 0.0001143700000000, 0.0006102700000000 ] - [ 0.0000000000000000, 0.0001807800000000, 0.0005048200000000 ] - [ 0.0000000000000000, 0.0001143700000000, -0.0006102700000000 ] - [ 0.0002710000000000, 0.0002388800000000, 0.0000000000000000 ] - [ -0.0002234700000000, -0.0000255700000000, 0.0000000000000000 ] - [ -0.0002710000000000, 0.0002388800000000, 0.0000000000000000 ] - [ 0.0002234700000000, -0.0000255700000000, 0.0000000000000000 ] - [ 0.0001581600000000, -0.0004164900000000, 0.0000000000000000 ] - [ -0.0002060900000000, 0.0003515300000000, 0.0000000000000000 ] - [ -0.0001581600000000, -0.0004164900000000, 0.0000000000000000 ] - [ 0.0002060900000000, 0.0003515300000000, 0.0000000000000000 ] - [ 0.0005204200000000, -0.0000966400000000, 0.0006129800000000 ] - [ -0.0004849600000000, -0.0000013500000000, 0.0004454600000000 ] - [ -0.0005204200000000, -0.0000966400000000, -0.0006129800000000 ] - [ 0.0004849600000000, -0.0000013500000000, -0.0004454600000000 ] - [ -0.0004849600000000, -0.0000013500000000, -0.0004454600000000 ] - [ 0.0005204200000000, -0.0000966400000000, -0.0006129800000000 ] - [ 0.0004849600000000, -0.0000013500000000, 0.0004454600000000 ] - [ -0.0005204200000000, -0.0000966400000000, 0.0006129800000000 ] - [ 0.0004137100000000, -0.0000938400000000, 0.0002577500000000 ] - [ -0.0001976700000000, 0.0003961500000000, 0.0003121700000000 ] - [ -0.0004137100000000, -0.0000938400000000, -0.0002577500000000 ] - [ 0.0001976700000000, 0.0003961500000000, -0.0003121700000000 ] - [ 0.0000000000000000, 0.0006868100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007333500000000, 0.0000000000000000 ] - [ 0.0004156500000000, 0.0008793500000000, 0.0000000000000000 ] - [ -0.0000455300000000, -0.0007076000000000, 0.0000000000000000 ] - [ -0.0004156500000000, 0.0008793500000000, 0.0000000000000000 ] - [ 0.0000455300000000, -0.0007076000000000, 0.0000000000000000 ] - [ -0.0003501200000000, -0.0001732400000000, 0.0003927500000000 ] - [ 0.0004018100000000, 0.0001860000000000, 0.0003658800000000 ] - [ 0.0003501200000000, -0.0001732400000000, -0.0003927500000000 ] - [ -0.0004018100000000, 0.0001860000000000, -0.0003658800000000 ] - [ 0.0002320400000000, 0.0000432100000000, -0.0002870400000000 ] - [ -0.0001807100000000, -0.0002131200000000, -0.0002281400000000 ] - [ -0.0002320400000000, 0.0000432100000000, 0.0002870400000000 ] - [ 0.0001807100000000, -0.0002131200000000, 0.0002281400000000 ] - [ -0.0001807100000000, -0.0002131200000000, 0.0002281400000000 ] - [ 0.0002320400000000, 0.0000432100000000, 0.0002870400000000 ] - [ 0.0001807100000000, -0.0002131200000000, -0.0002281400000000 ] - [ -0.0002320400000000, 0.0000432100000000, -0.0002870400000000 ] - [ 0.0000000000000000, -0.0001461400000000, 0.0004550200000000 ] - [ 0.0000000000000000, 0.0002100800000000, 0.0004610500000000 ] - [ 0.0000000000000000, -0.0001461400000000, -0.0004550200000000 ] - [ 0.0000000000000000, 0.0002100800000000, -0.0004610500000000 ] - [ 0.0001455900000000, 0.0002558500000000, 0.0000000000000000 ] - [ -0.0003076300000000, -0.0002117000000000, 0.0000000000000000 ] - [ -0.0001455900000000, 0.0002558500000000, 0.0000000000000000 ] - [ 0.0003076300000000, -0.0002117000000000, 0.0000000000000000 ] - [ 0.0001476600000000, -0.0008325700000000, 0.0000000000000000 ] - [ -0.0001897800000000, 0.0004128300000000, 0.0000000000000000 ] - [ -0.0001476600000000, -0.0008325700000000, 0.0000000000000000 ] - [ 0.0001897800000000, 0.0004128300000000, 0.0000000000000000 ] - [ 0.0004809500000000, -0.0001248800000000, 0.0003802300000000 ] - [ -0.0004663600000000, 0.0000421400000000, 0.0003420600000000 ] - [ -0.0004809500000000, -0.0001248800000000, -0.0003802300000000 ] - [ 0.0004663600000000, 0.0000421400000000, -0.0003420600000000 ] - [ -0.0004663600000000, 0.0000421400000000, -0.0003420600000000 ] - [ 0.0004809500000000, -0.0001248800000000, -0.0003802300000000 ] - [ 0.0004663600000000, 0.0000421400000000, 0.0003420600000000 ] - [ -0.0004809500000000, -0.0001248800000000, 0.0003802300000000 ] - [ 0.0003501200000000, -0.0001732400000000, 0.0003927500000000 ] - [ -0.0004018100000000, 0.0001860000000000, 0.0003658800000000 ] - [ -0.0003501200000000, -0.0001732400000000, -0.0003927500000000 ] - [ 0.0004018100000000, 0.0001860000000000, -0.0003658800000000 ] - [ 0.0010508700000000, 0.0025836500000000, 0.0000000000000000 ] - [ -0.0000259700000000, -0.0004514900000000, 0.0000000000000000 ] - [ -0.0010508700000000, 0.0025836500000000, 0.0000000000000000 ] - [ 0.0000259700000000, -0.0004514900000000, 0.0000000000000000 ] - [ -0.0000583900000000, 0.0007836100000000, 0.0002068200000000 ] - [ 0.0000583900000000, 0.0007836100000000, -0.0002068200000000 ] - [ 0.0000583900000000, 0.0007836100000000, 0.0002068200000000 ] - [ -0.0000583900000000, 0.0007836100000000, -0.0002068200000000 ] - [ -0.0000238100000000, 0.0002165300000000, 0.0000000000000000 ] - [ -0.0000219600000000, -0.0001025100000000, 0.0000000000000000 ] - [ 0.0000238100000000, 0.0002165300000000, 0.0000000000000000 ] - [ 0.0000219600000000, -0.0001025100000000, 0.0000000000000000 ] - [ -0.0000544100000000, -0.0000824300000000, -0.0000415400000000 ] - [ 0.0000544100000000, -0.0000824300000000, 0.0000415400000000 ] - [ 0.0000544100000000, -0.0000824300000000, -0.0000415400000000 ] - [ -0.0000544100000000, -0.0000824300000000, 0.0000415400000000 ] - [ 0.0000000000000000, -0.0082349200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004191400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006420100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005689900000000, 0.0000000000000000 ]- atom: 101 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0001272700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000913000000000, 0.0000000000000000 ] - [ 0.0003171500000000, 0.0006269600000000, 0.0000000000000000 ] - [ -0.0004748600000000, -0.0006721600000000, 0.0000000000000000 ] - [ -0.0003171500000000, 0.0006269600000000, 0.0000000000000000 ] - [ 0.0004748600000000, -0.0006721600000000, 0.0000000000000000 ] - [ -0.0003357800000000, -0.0002976500000000, 0.0005467400000000 ] - [ 0.0005510800000000, -0.0000022500000000, 0.0004899600000000 ] - [ 0.0003357800000000, -0.0002976500000000, -0.0005467400000000 ] - [ -0.0005510800000000, -0.0000022500000000, -0.0004899600000000 ] - [ 0.0002044400000000, -0.0000986200000000, -0.0003423700000000 ] - [ -0.0002783500000000, -0.0001488600000000, -0.0002600700000000 ] - [ -0.0002044400000000, -0.0000986200000000, 0.0003423700000000 ] - [ 0.0002783500000000, -0.0001488600000000, 0.0002600700000000 ] - [ -0.0002783500000000, -0.0001488600000000, 0.0002600700000000 ] - [ 0.0002044400000000, -0.0000986200000000, 0.0003423700000000 ] - [ 0.0002783500000000, -0.0001488600000000, -0.0002600700000000 ] - [ -0.0002044400000000, -0.0000986200000000, -0.0003423700000000 ] - [ 0.0000000000000000, -0.0005360300000000, 0.0014059600000000 ] - [ 0.0000000000000000, 0.0002365700000000, 0.0002858500000000 ] - [ 0.0000000000000000, -0.0005360300000000, -0.0014059600000000 ] - [ 0.0000000000000000, 0.0002365700000000, -0.0002858500000000 ] - [ 0.0003126000000000, 0.0003210100000000, 0.0000000000000000 ] - [ -0.0003601200000000, -0.0005325800000000, 0.0000000000000000 ] - [ -0.0003126000000000, 0.0003210100000000, 0.0000000000000000 ] - [ 0.0003601200000000, -0.0005325800000000, 0.0000000000000000 ] - [ -0.0001036600000000, -0.0005150900000000, 0.0000000000000000 ] - [ 0.0001521200000000, 0.0005806500000000, 0.0000000000000000 ] - [ 0.0001036600000000, -0.0005150900000000, 0.0000000000000000 ] - [ -0.0001521200000000, 0.0005806500000000, 0.0000000000000000 ] - [ 0.0004527400000000, -0.0001332300000000, 0.0000832700000000 ] - [ -0.0004889800000000, 0.0002269900000000, 0.0002509600000000 ] - [ -0.0004527400000000, -0.0001332300000000, -0.0000832700000000 ] - [ 0.0004889800000000, 0.0002269900000000, -0.0002509600000000 ] - [ -0.0004889800000000, 0.0002269900000000, -0.0002509600000000 ] - [ 0.0004527400000000, -0.0001332300000000, -0.0000832700000000 ] - [ 0.0004889800000000, 0.0002269900000000, 0.0002509600000000 ] - [ -0.0004527400000000, -0.0001332300000000, 0.0000832700000000 ] - [ 0.0003357800000000, -0.0002976500000000, 0.0005467400000000 ] - [ -0.0005510800000000, -0.0000022500000000, 0.0004899600000000 ] - [ -0.0003357800000000, -0.0002976500000000, -0.0005467400000000 ] - [ 0.0005510800000000, -0.0000022500000000, -0.0004899600000000 ] - [ 0.0000000000000000, 0.0007282100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006822000000000, 0.0000000000000000 ] - [ 0.0000751000000000, 0.0005094400000000, 0.0000000000000000 ] - [ -0.0004441300000000, -0.0006800800000000, 0.0000000000000000 ] - [ -0.0000751000000000, 0.0005094400000000, 0.0000000000000000 ] - [ 0.0004441300000000, -0.0006800800000000, 0.0000000000000000 ] - [ -0.0003991000000000, -0.0002184400000000, 0.0004107000000000 ] - [ 0.0003476200000000, 0.0002056500000000, 0.0004371800000000 ] - [ 0.0003991000000000, -0.0002184400000000, -0.0004107000000000 ] - [ -0.0003476200000000, 0.0002056500000000, -0.0004371800000000 ] - [ 0.0002727600000000, 0.0000582800000000, -0.0003010600000000 ] - [ -0.0003242100000000, 0.0001112300000000, -0.0003599000000000 ] - [ -0.0002727600000000, 0.0000582800000000, 0.0003010600000000 ] - [ 0.0003242100000000, 0.0001112300000000, 0.0003599000000000 ] - [ -0.0003242100000000, 0.0001112300000000, 0.0003599000000000 ] - [ 0.0002727600000000, 0.0000582800000000, 0.0003010600000000 ] - [ 0.0003242100000000, 0.0001112300000000, -0.0003599000000000 ] - [ -0.0002727600000000, 0.0000582800000000, -0.0003010600000000 ] - [ 0.0000000000000000, -0.0002042700000000, 0.0004416200000000 ] - [ 0.0000000000000000, 0.0001403800000000, 0.0004355100000000 ] - [ 0.0000000000000000, -0.0002042700000000, -0.0004416200000000 ] - [ 0.0000000000000000, 0.0001403800000000, -0.0004355100000000 ] - [ 0.0004386200000000, 0.0003036400000000, 0.0000000000000000 ] - [ -0.0002772500000000, -0.0003479600000000, 0.0000000000000000 ] - [ -0.0004386200000000, 0.0003036400000000, 0.0000000000000000 ] - [ 0.0002772500000000, -0.0003479600000000, 0.0000000000000000 ] - [ -0.0000934400000000, -0.0000988300000000, 0.0000000000000000 ] - [ 0.0001339900000000, 0.0005181000000000, 0.0000000000000000 ] - [ 0.0000934400000000, -0.0000988300000000, 0.0000000000000000 ] - [ -0.0001339900000000, 0.0005181000000000, 0.0000000000000000 ] - [ 0.0004922400000000, -0.0001055900000000, 0.0003159800000000 ] - [ -0.0005069500000000, 0.0001885900000000, 0.0003537700000000 ] - [ -0.0004922400000000, -0.0001055900000000, -0.0003159800000000 ] - [ 0.0005069500000000, 0.0001885900000000, -0.0003537700000000 ] - [ -0.0005069500000000, 0.0001885900000000, -0.0003537700000000 ] - [ 0.0004922400000000, -0.0001055900000000, -0.0003159800000000 ] - [ 0.0005069500000000, 0.0001885900000000, 0.0003537700000000 ] - [ -0.0004922400000000, -0.0001055900000000, 0.0003159800000000 ] - [ 0.0003991000000000, -0.0002184400000000, 0.0004107000000000 ] - [ -0.0003476200000000, 0.0002056500000000, 0.0004371800000000 ] - [ -0.0003991000000000, -0.0002184400000000, -0.0004107000000000 ] - [ 0.0003476200000000, 0.0002056500000000, -0.0004371800000000 ] - [ -0.0011384300000000, -0.0023736800000000, 0.0000000000000000 ] - [ 0.0000379600000000, 0.0001233300000000, 0.0000000000000000 ] - [ 0.0011384300000000, -0.0023736800000000, 0.0000000000000000 ] - [ -0.0000379600000000, 0.0001233300000000, 0.0000000000000000 ] - [ -0.0000188800000000, -0.0007796100000000, -0.0001968400000000 ] - [ 0.0000188800000000, -0.0007796100000000, 0.0001968400000000 ] - [ 0.0000188800000000, -0.0007796100000000, -0.0001968400000000 ] - [ -0.0000188800000000, -0.0007796100000000, 0.0001968400000000 ] - [ 0.0000115700000000, 0.0001121200000000, 0.0000000000000000 ] - [ 0.0000338400000000, -0.0002254200000000, 0.0000000000000000 ] - [ -0.0000115700000000, 0.0001121200000000, 0.0000000000000000 ] - [ -0.0000338400000000, -0.0002254200000000, 0.0000000000000000 ] - [ -0.0000345100000000, 0.0000820100000000, 0.0000412600000000 ] - [ 0.0000345100000000, 0.0000820100000000, -0.0000412600000000 ] - [ 0.0000345100000000, 0.0000820100000000, 0.0000412600000000 ] - [ -0.0000345100000000, 0.0000820100000000, -0.0000412600000000 ] - [ 0.0000000000000000, 0.0096782300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007965000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005712500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006437300000000, 0.0000000000000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0007079500000000, -0.0000861900000000 ] - [ 0.0000000000000000, -0.0007071000000000, 0.0002585200000000 ] - [ 0.0002449900000000, 0.0006934000000000, 0.0000054800000000 ] - [ -0.0002446100000000, -0.0006938100000000, 0.0000579800000000 ] - [ -0.0002449900000000, 0.0006934000000000, 0.0000054800000000 ] - [ 0.0002446100000000, -0.0006938100000000, 0.0000579800000000 ] - [ -0.0006046000000000, -0.0002147500000000, 0.0007330000000000 ] - [ 0.0003276900000000, 0.0002317400000000, 0.0003251900000000 ] - [ 0.0001435700000000, -0.0001782700000000, -0.0000710300000000 ] - [ -0.0004214500000000, 0.0001598700000000, -0.0004788600000000 ] - [ 0.0002420700000000, 0.0000181200000000, -0.0002613400000000 ] - [ -0.0002663900000000, -0.0000662600000000, -0.0003193100000000 ] - [ -0.0002618800000000, 0.0000838300000000, 0.0003266000000000 ] - [ 0.0002377300000000, -0.0000353900000000, 0.0002688300000000 ] - [ -0.0002377300000000, -0.0000353900000000, 0.0002688300000000 ] - [ 0.0002618800000000, 0.0000838300000000, 0.0003266000000000 ] - [ 0.0002663900000000, -0.0000662600000000, -0.0003193100000000 ] - [ -0.0002420700000000, 0.0000181200000000, -0.0002613400000000 ] - [ 0.0000000000000000, -0.0004815000000000, 0.0008414700000000 ] - [ 0.0000000000000000, 0.0000851900000000, 0.0003532800000000 ] - [ 0.0000000000000000, 0.0001285300000000, -0.0000594500000000 ] - [ 0.0000000000000000, 0.0002649400000000, -0.0005447100000000 ] - [ 0.0002918300000000, 0.0002792300000000, 0.0000123800000000 ] - [ -0.0002913200000000, -0.0002788700000000, -0.0000229300000000 ] - [ -0.0002918300000000, 0.0002792300000000, 0.0000123800000000 ] - [ 0.0002913200000000, -0.0002788700000000, -0.0000229300000000 ] - [ 0.0000281400000000, -0.0004654700000000, 0.0001167000000000 ] - [ -0.0000277100000000, 0.0004658800000000, -0.0001207300000000 ] - [ -0.0000281400000000, -0.0004654700000000, 0.0001167000000000 ] - [ 0.0000277100000000, 0.0004658800000000, -0.0001207300000000 ] - [ 0.0004208400000000, -0.0007985100000000, 0.0002146500000000 ] - [ -0.0005222900000000, 0.0001102600000000, 0.0005099600000000 ] - [ -0.0005572400000000, 0.0005692300000000, -0.0004760400000000 ] - [ 0.0004505900000000, 0.0001207500000000, -0.0001861800000000 ] - [ -0.0004505900000000, 0.0001207500000000, -0.0001861800000000 ] - [ 0.0005572400000000, 0.0005692300000000, -0.0004760400000000 ] - [ 0.0005222900000000, 0.0001102600000000, 0.0005099600000000 ] - [ -0.0004208400000000, -0.0007985100000000, 0.0002146500000000 ] - [ 0.0006046000000000, -0.0002147500000000, 0.0007330000000000 ] - [ -0.0003276900000000, 0.0002317400000000, 0.0003251900000000 ] - [ -0.0001435700000000, -0.0001782700000000, -0.0000710300000000 ] - [ 0.0004214500000000, 0.0001598700000000, -0.0004788600000000 ] - [ 0.0000000000000000, 0.0007073100000000, 0.0000052800000000 ] - [ 0.0000000000000000, -0.0007074500000000, -0.0000048100000000 ] - [ 0.0002448900000000, 0.0006941500000000, -0.0000796700000000 ] - [ -0.0002454200000000, -0.0006941400000000, 0.0001499700000000 ] - [ -0.0002448900000000, 0.0006941500000000, -0.0000796700000000 ] - [ 0.0002454200000000, -0.0006941400000000, 0.0001499700000000 ] - [ -0.0003501300000000, -0.0001845400000000, 0.0003867400000000 ] - [ 0.0003982500000000, 0.0002121800000000, 0.0004231700000000 ] - [ 0.0003988100000000, -0.0002069800000000, -0.0004166600000000 ] - [ -0.0003510800000000, 0.0001793000000000, -0.0003797400000000 ] - [ 0.0002413000000000, 0.0000422400000000, -0.0002886700000000 ] - [ -0.0002591100000000, -0.0000776800000000, -0.0002848500000000 ] - [ -0.0002628600000000, 0.0000598500000000, 0.0002996100000000 ] - [ 0.0002456600000000, -0.0000241700000000, 0.0003026900000000 ] - [ -0.0002456600000000, -0.0000241700000000, 0.0003026900000000 ] - [ 0.0002628600000000, 0.0000598500000000, 0.0002996100000000 ] - [ 0.0002591100000000, -0.0000776800000000, -0.0002848500000000 ] - [ -0.0002413000000000, 0.0000422400000000, -0.0002886700000000 ] - [ 0.0000000000000000, -0.0001649500000000, 0.0004450800000000 ] - [ 0.0000000000000000, 0.0001830400000000, 0.0004504600000000 ] - [ 0.0000000000000000, -0.0001856300000000, -0.0004511500000000 ] - [ 0.0000000000000000, 0.0001674000000000, -0.0004456500000000 ] - [ 0.0002921700000000, 0.0002795100000000, -0.0001118000000000 ] - [ -0.0002917600000000, -0.0002791500000000, 0.0000695500000000 ] - [ -0.0002921700000000, 0.0002795100000000, -0.0001118000000000 ] - [ 0.0002917600000000, -0.0002791500000000, 0.0000695500000000 ] - [ 0.0000280600000000, -0.0004657400000000, -0.0000843700000000 ] - [ -0.0000278100000000, 0.0004658400000000, 0.0000837100000000 ] - [ -0.0000280600000000, -0.0004657400000000, -0.0000843700000000 ] - [ 0.0000278100000000, 0.0004658400000000, 0.0000837100000000 ] - [ 0.0004737900000000, -0.0000980400000000, 0.0003667200000000 ] - [ -0.0004945300000000, 0.0001265200000000, 0.0003277900000000 ] - [ -0.0004993800000000, -0.0001318700000000, -0.0003297600000000 ] - [ 0.0004787200000000, 0.0001046200000000, -0.0003682400000000 ] - [ -0.0004787200000000, 0.0001046200000000, -0.0003682400000000 ] - [ 0.0004993800000000, -0.0001318700000000, -0.0003297600000000 ] - [ 0.0004945300000000, 0.0001265200000000, 0.0003277900000000 ] - [ -0.0004737900000000, -0.0000980400000000, 0.0003667200000000 ] - [ 0.0003501300000000, -0.0001845400000000, 0.0003867400000000 ] - [ -0.0003982500000000, 0.0002121800000000, 0.0004231700000000 ] - [ -0.0003988100000000, -0.0002069800000000, -0.0004166600000000 ] - [ 0.0003510800000000, 0.0001793000000000, -0.0003797400000000 ] - [ -0.0000045500000000, 0.0001666500000000, 0.0002390300000000 ] - [ 0.0000059000000000, -0.0001641100000000, -0.0000063800000000 ] - [ 0.0000045500000000, 0.0001666500000000, 0.0002390300000000 ] - [ -0.0000059000000000, -0.0001641100000000, -0.0000063800000000 ] - [ 0.0004363400000000, 0.0002824000000000, 0.0009645000000000 ] - [ 0.0004873000000000, -0.0002624900000000, 0.0009328900000000 ] - [ -0.0004363400000000, 0.0002824000000000, 0.0009645000000000 ] - [ -0.0004873000000000, -0.0002624900000000, 0.0009328900000000 ] - [ -0.0000060500000000, 0.0001642500000000, -0.0000007900000000 ] - [ 0.0000060700000000, -0.0001640300000000, -0.0000000400000000 ] - [ 0.0000060500000000, 0.0001642500000000, -0.0000007900000000 ] - [ -0.0000060700000000, -0.0001640300000000, -0.0000000400000000 ] - [ -0.0000473200000000, -0.0000002200000000, -0.0000005900000000 ] - [ 0.0000417600000000, 0.0000003900000000, -0.0000007600000000 ] - [ 0.0000473200000000, -0.0000002200000000, -0.0000005900000000 ] - [ -0.0000417600000000, 0.0000003900000000, -0.0000007600000000 ] - [ 0.0000000000000000, 0.0005563700000000, -0.0071088900000000 ] - [ 0.0000000000000000, -0.0006057500000000, 0.0006893800000000 ] - [ 0.0000000000000000, 0.0006066100000000, 0.0000039400000000 ] - [ 0.0000000000000000, -0.0006063800000000, -0.0000033000000000 ]