# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c56bc66-da2d-467d-a967-5b51fe513a26/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 Bi2TeO5 / Aem2 (39) / materials id 23334](https://mdr.nims.go.jp/datasets/b0677255-e0b3-4ddb-aafb-a8b9ddc2233d) ## 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: "Aem2" number: 39 Hall_symbol: "A 2 -2c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.406334910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.213816599999999, 2.755813460000000 ] # b - [ 0.000000000000000, -8.213816599999999, 2.755813460000000 ] # c points: - symbol: O # 1 coordinates: [ 0.210814180000000, 0.876553160000000, 0.560525860000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.789185820000000, 0.560525860000000, 0.876553160000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.789185820000000, 0.376553160000000, 0.060525860000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.210814180000000, 0.060525860000000, 0.376553160000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.489380050000000, 0.453703800000000, 0.129105400000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.510619950000000, 0.129105400000000, 0.453703800000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.510619950000000, 0.953703800000000, 0.629105400000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.489380050000000, 0.629105400000000, 0.953703800000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.703859960000000, 0.887808460000000, 0.387808460000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.296140040000000, 0.387808460000000, 0.887808460000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.061240330000000, 0.435541740000000, 0.139799480000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.938759670000000, 0.139799480000000, 0.435541740000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.255870680000000, 0.816089080000000, 0.895637660000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.744129320000000, 0.895637660000000, 0.816089080000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.744129320000000, 0.316089080000000, 0.395637660000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.255870680000000, 0.395637660000000, 0.316089080000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.741448800000000, 0.741448800000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.241448800000000, 0.241448800000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.061240330000000, 0.639799480000000, 0.935541740000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.938759670000000, 0.935541740000000, 0.639799480000000 ] mass: 15.999400 - symbol: Te # 21 coordinates: [ 0.127336690000000, 0.613732850000000, 0.453539450000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.872663310000000, 0.453539450000000, 0.613732850000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.872663310000000, 0.113732850000000, 0.953539450000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.127336690000000, 0.953539450000000, 0.113732850000000 ] mass: 127.600000 - symbol: Bi # 25 coordinates: [ 0.614947950000000, 0.251174350000000, 0.751174350000000 ] mass: 208.980400 - symbol: Bi # 26 coordinates: [ 0.385052050000000, 0.751174350000000, 0.251174350000000 ] mass: 208.980400 - symbol: Bi # 27 coordinates: [ 0.874358370000000, 0.756839830000000, 0.256839830000000 ] mass: 208.980400 - symbol: Bi # 28 coordinates: [ 0.125641630000000, 0.256839830000000, 0.756839830000000 ] mass: 208.980400 - symbol: Bi # 29 coordinates: [ 0.388663780000000, 0.107407200000000, 0.938192960000000 ] mass: 208.980400 - symbol: Bi # 30 coordinates: [ 0.611336220000000, 0.938192960000000, 0.107407200000000 ] mass: 208.980400 - symbol: Bi # 31 coordinates: [ 0.611336220000000, 0.607407200000000, 0.438192960000000 ] mass: 208.980400 - symbol: Bi # 32 coordinates: [ 0.388663780000000, 0.438192960000000, 0.607407200000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.087670580242501, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.060873041650333, 0.181434631645931 ] # b* - [ 0.000000000000000, -0.060873041650333, 0.181434631645931 ] # c*unit_cell: lattice: - [ 11.406334910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.427633199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.511626920000000 ] # c points: - symbol: O # 1 coordinates: [ 0.210814180000000, 0.158013650000000, 0.718539510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.789185820000000, 0.341986350000000, 0.218539510000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.789185820000000, 0.158013650000000, 0.218539510000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.210814180000000, 0.341986350000000, 0.718539510000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.489380050000000, 0.162299200000000, 0.291404600000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.510619950000000, 0.337700800000000, 0.791404600000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.510619950000000, 0.162299200000000, 0.791404600000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.489380050000000, 0.337700800000000, 0.291404600000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.703859960000000, 0.250000000000000, 0.637808460000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.296140040000000, 0.250000000000000, 0.137808460000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.061240330000000, 0.147871130000000, 0.287670610000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.938759670000000, 0.352128870000000, 0.787670610000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.255870680000000, 0.460225710000000, 0.355863370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.744129320000000, 0.039774290000000, 0.855863370000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.744129320000000, 0.460225710000000, 0.855863370000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.255870680000000, 0.039774290000000, 0.355863370000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.741448800000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.241448800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.061240330000000, 0.352128870000000, 0.287670610000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.938759670000000, 0.147871130000000, 0.787670610000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.210814180000000, 0.658013650000000, 0.218539510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 22 coordinates: [ 0.789185820000000, 0.841986350000000, 0.718539510000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 23 coordinates: [ 0.789185820000000, 0.658013650000000, 0.718539510000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 24 coordinates: [ 0.210814180000000, 0.841986350000000, 0.218539510000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 25 coordinates: [ 0.489380050000000, 0.662299200000000, 0.791404600000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 26 coordinates: [ 0.510619950000000, 0.837700800000000, 0.291404600000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 27 coordinates: [ 0.510619950000000, 0.662299200000000, 0.291404600000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 28 coordinates: [ 0.489380050000000, 0.837700800000000, 0.791404600000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 29 coordinates: [ 0.703859960000000, 0.750000000000000, 0.137808460000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 30 coordinates: [ 0.296140040000000, 0.750000000000000, 0.637808460000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 31 coordinates: [ 0.061240330000000, 0.647871130000000, 0.787670610000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 32 coordinates: [ 0.938759670000000, 0.852128870000000, 0.287670610000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 33 coordinates: [ 0.255870680000000, 0.960225710000000, 0.855863370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 34 coordinates: [ 0.744129320000000, 0.539774290000000, 0.355863370000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 35 coordinates: [ 0.744129320000000, 0.960225710000000, 0.355863370000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 36 coordinates: [ 0.255870680000000, 0.539774290000000, 0.855863370000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.241448800000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.741448800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 39 coordinates: [ 0.061240330000000, 0.852128870000000, 0.787670610000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 40 coordinates: [ 0.938759670000000, 0.647871130000000, 0.287670610000000 ] mass: 15.999400 reduced_to: 20 - symbol: Te # 41 coordinates: [ 0.127336690000000, 0.080096700000000, 0.533636150000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.872663310000000, 0.419903300000000, 0.033636150000000 ] mass: 127.600000 reduced_to: 42 - symbol: Te # 43 coordinates: [ 0.872663310000000, 0.080096700000000, 0.033636150000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.127336690000000, 0.419903300000000, 0.533636150000000 ] mass: 127.600000 reduced_to: 44 - symbol: Te # 45 coordinates: [ 0.127336690000000, 0.580096700000000, 0.033636150000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 46 coordinates: [ 0.872663310000000, 0.919903300000000, 0.533636150000000 ] mass: 127.600000 reduced_to: 42 - symbol: Te # 47 coordinates: [ 0.872663310000000, 0.580096700000000, 0.533636150000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 48 coordinates: [ 0.127336690000000, 0.919903300000000, 0.033636150000000 ] mass: 127.600000 reduced_to: 44 - symbol: Bi # 49 coordinates: [ 0.614947950000000, 0.250000000000000, 0.001174350000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 50 coordinates: [ 0.385052050000000, 0.250000000000000, 0.501174350000000 ] mass: 208.980400 reduced_to: 50 - symbol: Bi # 51 coordinates: [ 0.874358370000000, 0.250000000000000, 0.506839830000000 ] mass: 208.980400 reduced_to: 51 - symbol: Bi # 52 coordinates: [ 0.125641630000000, 0.250000000000000, 0.006839830000000 ] mass: 208.980400 reduced_to: 52 - symbol: Bi # 53 coordinates: [ 0.388663780000000, 0.084607120000000, 0.022800080000000 ] mass: 208.980400 reduced_to: 53 - symbol: Bi # 54 coordinates: [ 0.611336220000000, 0.415392880000000, 0.522800080000000 ] mass: 208.980400 reduced_to: 54 - symbol: Bi # 55 coordinates: [ 0.611336220000000, 0.084607120000000, 0.522800080000000 ] mass: 208.980400 reduced_to: 55 - symbol: Bi # 56 coordinates: [ 0.388663780000000, 0.415392880000000, 0.022800080000000 ] mass: 208.980400 reduced_to: 56 - symbol: Bi # 57 coordinates: [ 0.614947950000000, 0.750000000000000, 0.501174350000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 58 coordinates: [ 0.385052050000000, 0.750000000000000, 0.001174350000000 ] mass: 208.980400 reduced_to: 50 - symbol: Bi # 59 coordinates: [ 0.874358370000000, 0.750000000000000, 0.006839830000000 ] mass: 208.980400 reduced_to: 51 - symbol: Bi # 60 coordinates: [ 0.125641630000000, 0.750000000000000, 0.506839830000000 ] mass: 208.980400 reduced_to: 52 - symbol: Bi # 61 coordinates: [ 0.388663780000000, 0.584607120000000, 0.522800080000000 ] mass: 208.980400 reduced_to: 53 - symbol: Bi # 62 coordinates: [ 0.611336220000000, 0.915392880000000, 0.022800080000000 ] mass: 208.980400 reduced_to: 54 - symbol: Bi # 63 coordinates: [ 0.611336220000000, 0.584607120000000, 0.022800080000000 ] mass: 208.980400 reduced_to: 55 - symbol: Bi # 64 coordinates: [ 0.388663780000000, 0.915392880000000, 0.522800080000000 ] mass: 208.980400 reduced_to: 56supercell: lattice: - [ 11.406334910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.427633199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.023253840000001 ] # c points: - symbol: O # 1 coordinates: [ 0.210814180000000, 0.158013650000000, 0.359269755000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.210814180000000, 0.158013650000000, 0.859269755000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.789185820000000, 0.341986350000000, 0.109269755000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.789185820000000, 0.341986350000000, 0.609269755000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.789185820000000, 0.158013650000000, 0.109269755000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.789185820000000, 0.158013650000000, 0.609269755000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.210814180000000, 0.341986350000000, 0.359269755000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.210814180000000, 0.341986350000000, 0.859269755000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.489380050000000, 0.162299200000000, 0.145702300000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.489380050000000, 0.162299200000000, 0.645702300000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.510619950000000, 0.337700800000000, 0.395702300000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.510619950000000, 0.337700800000000, 0.895702300000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.510619950000000, 0.162299200000000, 0.395702300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.510619950000000, 0.162299200000000, 0.895702300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.489380050000000, 0.337700800000000, 0.145702300000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.489380050000000, 0.337700800000000, 0.645702300000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.703859960000000, 0.250000000000000, 0.318904230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.703859960000000, 0.250000000000000, 0.818904230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.296140040000000, 0.250000000000000, 0.068904230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.296140040000000, 0.250000000000000, 0.568904230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.061240330000000, 0.147871130000000, 0.143835305000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.061240330000000, 0.147871130000000, 0.643835305000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.938759670000000, 0.352128870000000, 0.393835305000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.938759670000000, 0.352128870000000, 0.893835305000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.255870680000000, 0.460225710000000, 0.177931685000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.255870680000000, 0.460225710000000, 0.677931685000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.744129320000000, 0.039774290000000, 0.427931685000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.744129320000000, 0.039774290000000, 0.927931685000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.744129320000000, 0.460225710000000, 0.427931685000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.744129320000000, 0.460225710000000, 0.927931685000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.255870680000000, 0.039774290000000, 0.177931685000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.255870680000000, 0.039774290000000, 0.677931685000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.370724400000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.870724400000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.120724400000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.620724400000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.061240330000000, 0.352128870000000, 0.143835305000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.061240330000000, 0.352128870000000, 0.643835305000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.938759670000000, 0.147871130000000, 0.393835305000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.938759670000000, 0.147871130000000, 0.893835305000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.210814180000000, 0.658013650000000, 0.109269755000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 42 coordinates: [ 0.210814180000000, 0.658013650000000, 0.609269755000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 43 coordinates: [ 0.789185820000000, 0.841986350000000, 0.359269755000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 44 coordinates: [ 0.789185820000000, 0.841986350000000, 0.859269755000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 45 coordinates: [ 0.789185820000000, 0.658013650000000, 0.359269755000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 46 coordinates: [ 0.789185820000000, 0.658013650000000, 0.859269755000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 47 coordinates: [ 0.210814180000000, 0.841986350000000, 0.109269755000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 48 coordinates: [ 0.210814180000000, 0.841986350000000, 0.609269755000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 49 coordinates: [ 0.489380050000000, 0.662299200000000, 0.395702300000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 50 coordinates: [ 0.489380050000000, 0.662299200000000, 0.895702300000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 51 coordinates: [ 0.510619950000000, 0.837700800000000, 0.145702300000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 52 coordinates: [ 0.510619950000000, 0.837700800000000, 0.645702300000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 53 coordinates: [ 0.510619950000000, 0.662299200000000, 0.145702300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 54 coordinates: [ 0.510619950000000, 0.662299200000000, 0.645702300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 55 coordinates: [ 0.489380050000000, 0.837700800000000, 0.395702300000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 56 coordinates: [ 0.489380050000000, 0.837700800000000, 0.895702300000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 57 coordinates: [ 0.703859960000000, 0.750000000000000, 0.068904230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 58 coordinates: [ 0.703859960000000, 0.750000000000000, 0.568904230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 59 coordinates: [ 0.296140040000000, 0.750000000000000, 0.318904230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 60 coordinates: [ 0.296140040000000, 0.750000000000000, 0.818904230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 61 coordinates: [ 0.061240330000000, 0.647871130000000, 0.393835305000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 62 coordinates: [ 0.061240330000000, 0.647871130000000, 0.893835305000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 63 coordinates: [ 0.938759670000000, 0.852128870000000, 0.143835305000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 64 coordinates: [ 0.938759670000000, 0.852128870000000, 0.643835305000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 65 coordinates: [ 0.255870680000000, 0.960225710000000, 0.427931685000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 66 coordinates: [ 0.255870680000000, 0.960225710000000, 0.927931685000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 67 coordinates: [ 0.744129320000000, 0.539774290000000, 0.177931685000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 68 coordinates: [ 0.744129320000000, 0.539774290000000, 0.677931685000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 69 coordinates: [ 0.744129320000000, 0.960225710000000, 0.177931685000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 70 coordinates: [ 0.744129320000000, 0.960225710000000, 0.677931685000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 71 coordinates: [ 0.255870680000000, 0.539774290000000, 0.427931685000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 72 coordinates: [ 0.255870680000000, 0.539774290000000, 0.927931685000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 73 coordinates: [ 0.500000000000000, 0.500000000000000, 0.120724400000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.500000000000000, 0.620724400000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 75 coordinates: [ 0.500000000000000, 0.500000000000000, 0.370724400000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.870724400000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 77 coordinates: [ 0.061240330000000, 0.852128870000000, 0.393835305000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 78 coordinates: [ 0.061240330000000, 0.852128870000000, 0.893835305000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 79 coordinates: [ 0.938759670000000, 0.647871130000000, 0.143835305000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 80 coordinates: [ 0.938759670000000, 0.647871130000000, 0.643835305000000 ] mass: 15.999400 reduced_to: 39 - symbol: Te # 81 coordinates: [ 0.127336690000000, 0.080096700000000, 0.266818075000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.127336690000000, 0.080096700000000, 0.766818075000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.872663310000000, 0.419903300000000, 0.016818075000000 ] mass: 127.600000 reduced_to: 83 - symbol: Te # 84 coordinates: [ 0.872663310000000, 0.419903300000000, 0.516818075000000 ] mass: 127.600000 reduced_to: 83 - symbol: Te # 85 coordinates: [ 0.872663310000000, 0.080096700000000, 0.016818075000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.872663310000000, 0.080096700000000, 0.516818075000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.127336690000000, 0.419903300000000, 0.266818075000000 ] mass: 127.600000 reduced_to: 87 - symbol: Te # 88 coordinates: [ 0.127336690000000, 0.419903300000000, 0.766818075000000 ] mass: 127.600000 reduced_to: 87 - symbol: Te # 89 coordinates: [ 0.127336690000000, 0.580096700000000, 0.016818075000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 90 coordinates: [ 0.127336690000000, 0.580096700000000, 0.516818075000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 91 coordinates: [ 0.872663310000000, 0.919903300000000, 0.266818075000000 ] mass: 127.600000 reduced_to: 83 - symbol: Te # 92 coordinates: [ 0.872663310000000, 0.919903300000000, 0.766818075000000 ] mass: 127.600000 reduced_to: 83 - symbol: Te # 93 coordinates: [ 0.872663310000000, 0.580096700000000, 0.266818075000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 94 coordinates: [ 0.872663310000000, 0.580096700000000, 0.766818075000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 95 coordinates: [ 0.127336690000000, 0.919903300000000, 0.016818075000000 ] mass: 127.600000 reduced_to: 87 - symbol: Te # 96 coordinates: [ 0.127336690000000, 0.919903300000000, 0.516818075000000 ] mass: 127.600000 reduced_to: 87 - symbol: Bi # 97 coordinates: [ 0.614947950000000, 0.250000000000000, 0.000587175000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.614947950000000, 0.250000000000000, 0.500587175000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.385052050000000, 0.250000000000000, 0.250587175000000 ] mass: 208.980400 reduced_to: 99 - symbol: Bi # 100 coordinates: [ 0.385052050000000, 0.250000000000000, 0.750587175000000 ] mass: 208.980400 reduced_to: 99 - symbol: Bi # 101 coordinates: [ 0.874358370000000, 0.250000000000000, 0.253419915000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 102 coordinates: [ 0.874358370000000, 0.250000000000000, 0.753419915000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 103 coordinates: [ 0.125641630000000, 0.250000000000000, 0.003419915000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 104 coordinates: [ 0.125641630000000, 0.250000000000000, 0.503419915000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 105 coordinates: [ 0.388663780000000, 0.084607120000000, 0.011400040000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 106 coordinates: [ 0.388663780000000, 0.084607120000000, 0.511400040000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 107 coordinates: [ 0.611336220000000, 0.415392880000000, 0.261400040000000 ] mass: 208.980400 reduced_to: 107 - symbol: Bi # 108 coordinates: [ 0.611336220000000, 0.415392880000000, 0.761400040000000 ] mass: 208.980400 reduced_to: 107 - symbol: Bi # 109 coordinates: [ 0.611336220000000, 0.084607120000000, 0.261400040000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 110 coordinates: [ 0.611336220000000, 0.084607120000000, 0.761400040000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 111 coordinates: [ 0.388663780000000, 0.415392880000000, 0.011400040000000 ] mass: 208.980400 reduced_to: 111 - symbol: Bi # 112 coordinates: [ 0.388663780000000, 0.415392880000000, 0.511400040000000 ] mass: 208.980400 reduced_to: 111 - symbol: Bi # 113 coordinates: [ 0.614947950000000, 0.750000000000000, 0.250587175000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 114 coordinates: [ 0.614947950000000, 0.750000000000000, 0.750587175000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 115 coordinates: [ 0.385052050000000, 0.750000000000000, 0.000587175000000 ] mass: 208.980400 reduced_to: 99 - symbol: Bi # 116 coordinates: [ 0.385052050000000, 0.750000000000000, 0.500587175000000 ] mass: 208.980400 reduced_to: 99 - symbol: Bi # 117 coordinates: [ 0.874358370000000, 0.750000000000000, 0.003419915000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 118 coordinates: [ 0.874358370000000, 0.750000000000000, 0.503419915000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 119 coordinates: [ 0.125641630000000, 0.750000000000000, 0.253419915000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 120 coordinates: [ 0.125641630000000, 0.750000000000000, 0.753419915000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 121 coordinates: [ 0.388663780000000, 0.584607120000000, 0.261400040000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 122 coordinates: [ 0.388663780000000, 0.584607120000000, 0.761400040000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 123 coordinates: [ 0.611336220000000, 0.915392880000000, 0.011400040000000 ] mass: 208.980400 reduced_to: 107 - symbol: Bi # 124 coordinates: [ 0.611336220000000, 0.915392880000000, 0.511400040000000 ] mass: 208.980400 reduced_to: 107 - symbol: Bi # 125 coordinates: [ 0.611336220000000, 0.584607120000000, 0.011400040000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 126 coordinates: [ 0.611336220000000, 0.584607120000000, 0.511400040000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 127 coordinates: [ 0.388663780000000, 0.915392880000000, 0.261400040000000 ] mass: 208.980400 reduced_to: 111 - symbol: Bi # 128 coordinates: [ 0.388663780000000, 0.915392880000000, 0.761400040000000 ] mass: 208.980400 reduced_to: 111displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0889361000000000, -0.0589145500000000, -0.0430093100000000 ] - [ -0.0010039000000000, 0.0000363000000000, 0.0004023000000000 ] - [ 0.0010732200000000, -0.0005205900000000, 0.0004988600000000 ] - [ 0.0010750600000000, -0.0000492600000000, 0.0002962700000000 ] - [ 0.0014277300000000, -0.0001963600000000, 0.0002053500000000 ] - [ 0.0014244400000000, -0.0006148800000000, -0.0008104500000000 ] - [ -0.0024431200000000, 0.0008664300000000, 0.0006423000000000 ] - [ -0.0016189600000000, -0.0001452200000000, 0.0003876500000000 ] - [ 0.0013007300000000, -0.0023918100000000, -0.0015182200000000 ] - [ 0.0022277800000000, 0.0025320300000000, 0.0025000400000000 ] - [ 0.0016505300000000, 0.0015855200000000, 0.0024713400000000 ] - [ -0.0000226000000000, 0.0000871900000000, -0.0006051900000000 ] - [ 0.0022804900000000, 0.0003166300000000, 0.0000604800000000 ] - [ -0.0008145900000000, -0.0009029200000000, 0.0006039600000000 ] - [ 0.0057830000000000, 0.0065056700000000, -0.0064690600000000 ] - [ 0.0003359700000000, 0.0004306000000000, 0.0001641800000000 ] - [ 0.0021326000000000, -0.0001799500000000, -0.0006919500000000 ] - [ 0.0010307500000000, -0.0000230300000000, -0.0004494800000000 ] - [ -0.0029409100000000, -0.0004318700000000, -0.0022127800000000 ] - [ -0.0019686600000000, 0.0034843100000000, 0.0043079400000000 ] - [ 0.0032467400000000, -0.0031747300000000, 0.0090510900000000 ] - [ 0.0001345800000000, 0.0008908600000000, -0.0009792000000000 ] - [ -0.0000845800000000, -0.0005775600000000, 0.0001993300000000 ] - [ -0.0001271400000000, -0.0001761900000000, -0.0001005000000000 ] - [ -0.0002468900000000, -0.0000791600000000, -0.0001049800000000 ] - [ -0.0007257100000000, -0.0003908600000000, 0.0004477100000000 ] - [ 0.0015327200000000, 0.0008372100000000, -0.0000100300000000 ] - [ 0.0013426300000000, 0.0001586100000000, 0.0008673400000000 ] - [ 0.0006782000000000, -0.0001640300000000, 0.0003539600000000 ] - [ 0.0002199000000000, -0.0002763600000000, -0.0000527900000000 ] - [ -0.0126579800000000, -0.0075135600000000, -0.0026134900000000 ] - [ -0.0021902600000000, 0.0000997300000000, 0.0014731800000000 ] - [ 0.0009314700000000, -0.0011509500000000, -0.0014219300000000 ] - [ -0.0001295100000000, 0.0000984700000000, 0.0007690900000000 ] - [ -0.0003874100000000, -0.0002916600000000, -0.0001312000000000 ] - [ 0.0049070100000000, -0.0049241900000000, 0.0036938500000000 ] - [ 0.0002276300000000, -0.0007495900000000, -0.0001230600000000 ] - [ 0.0008123800000000, -0.0037430700000000, -0.0036557700000000 ] - [ 0.0048286900000000, 0.0011669600000000, -0.0025005200000000 ] - [ -0.0002123600000000, -0.0003469400000000, 0.0010843700000000 ] - [ -0.0005203300000000, 0.0001276500000000, 0.0001121400000000 ] - [ -0.0005203300000000, 0.0001300400000000, 0.0001973900000000 ] - [ 0.0012729700000000, 0.0009139900000000, -0.0003723600000000 ] - [ 0.0004914100000000, 0.0000036100000000, 0.0001297700000000 ] - [ 0.0004568500000000, 0.0002496200000000, 0.0001795300000000 ] - [ 0.0005854600000000, 0.0001329200000000, 0.0001804400000000 ] - [ -0.0007181200000000, 0.0001385600000000, 0.0000417200000000 ] - [ -0.0007183500000000, 0.0000698100000000, 0.0000090200000000 ] - [ 0.0004051500000000, 0.0001068200000000, 0.0000602800000000 ] - [ 0.0002254400000000, 0.0000307000000000, 0.0000409000000000 ] - [ -0.0002867100000000, 0.0001001700000000, 0.0000506900000000 ] - [ -0.0003215400000000, -0.0005982000000000, 0.0000561300000000 ] - [ -0.0002140100000000, 0.0002825600000000, 0.0001309700000000 ] - [ -0.0003596700000000, -0.0000637500000000, 0.0000803100000000 ] - [ 0.0001027700000000, -0.0000388700000000, -0.0001668200000000 ] - [ 0.0006452200000000, 0.0000539900000000, 0.0003173600000000 ] - [ 0.0001922200000000, 0.0001128100000000, 0.0001829400000000 ] - [ 0.0002855500000000, -0.0000623900000000, 0.0001033300000000 ] - [ -0.0002616100000000, 0.0000801200000000, 0.0000945800000000 ] - [ -0.0001839700000000, -0.0000585400000000, 0.0002138800000000 ] - [ 0.0004031700000000, -0.0000314300000000, 0.0002182800000000 ] - [ 0.0003781300000000, -0.0000602300000000, 0.0001582300000000 ] - [ -0.0004857900000000, 0.0006567900000000, 0.0007562700000000 ] - [ -0.0003478900000000, 0.0002286300000000, 0.0001827200000000 ] - [ -0.0018227300000000, -0.0009742200000000, -0.0008014100000000 ] - [ -0.0005134800000000, -0.0002669900000000, 0.0000831800000000 ] - [ 0.0001852200000000, 0.0004365400000000, -0.0002576200000000 ] - [ 0.0001031200000000, 0.0002657400000000, -0.0001612100000000 ] - [ 0.0008698900000000, -0.0002972100000000, 0.0002000100000000 ] - [ 0.0005877900000000, -0.0001519900000000, -0.0001260500000000 ] - [ -0.0001392100000000, 0.0003453000000000, -0.0001029100000000 ] - [ -0.0003338300000000, 0.0003015200000000, -0.0003965500000000 ] - [ -0.0000327000000000, 0.0010795000000000, 0.0000357100000000 ] - [ 0.0000828800000000, 0.0002719200000000, 0.0002004400000000 ] - [ -0.0001651400000000, 0.0004999300000000, 0.0001583200000000 ] - [ 0.0001334700000000, 0.0002865800000000, -0.0001403600000000 ] - [ 0.0000853400000000, 0.0004480300000000, -0.0002201400000000 ] - [ 0.0003599800000000, 0.0003840700000000, 0.0004827700000000 ] - [ -0.0003733900000000, 0.0000056100000000, 0.0001389000000000 ] - [ -0.0004149400000000, -0.0000351400000000, 0.0001534100000000 ] - [ 0.0789977000000000, 0.0715526000000000, 0.0470206000000000 ] - [ 0.0012875800000000, -0.0012788100000000, -0.0005531400000000 ] - [ -0.0001966200000000, 0.0004221000000000, -0.0002484300000000 ] - [ -0.0008641500000000, 0.0006242300000000, -0.0004771000000000 ] - [ -0.0030724900000000, -0.0006232700000000, -0.0021970600000000 ] - [ -0.0019397500000000, -0.0024920000000000, 0.0030022000000000 ] - [ 0.0006054400000000, 0.0005474700000000, 0.0001579200000000 ] - [ 0.0016948600000000, 0.0005497300000000, 0.0001243100000000 ] - [ -0.0000547900000000, -0.0000228300000000, -0.0002945800000000 ] - [ -0.0000058800000000, -0.0000277100000000, -0.0006157400000000 ] - [ -0.0005063400000000, -0.0009534900000000, -0.0012225100000000 ] - [ -0.0000180500000000, -0.0000433500000000, -0.0005145000000000 ] - [ -0.0000160500000000, -0.0002012300000000, -0.0005035700000000 ] - [ 0.0000129400000000, -0.0000116100000000, -0.0004570400000000 ] - [ 0.0005719800000000, -0.0003600000000000, -0.0008392600000000 ] - [ 0.0009436700000000, -0.0001706500000000, 0.0003320100000000 ] - [ -0.0020536800000000, 0.0010887300000000, 0.0015075700000000 ] - [ -0.0028683000000000, -0.0003047600000000, -0.0005366100000000 ] - [ -0.0035010400000000, -0.0034932200000000, 0.0073227300000000 ] - [ 0.0009306700000000, -0.0004190300000000, -0.0011144700000000 ] - [ -0.0026228900000000, 0.0026402900000000, -0.0006733900000000 ] - [ -0.0006632900000000, 0.0005769900000000, 0.0002037300000000 ] - [ 0.0030983900000000, 0.0031919200000000, -0.0023538800000000 ] - [ 0.0146002500000000, -0.0072081200000000, -0.0078546400000000 ] - [ 0.0030539200000000, 0.0015721000000000, -0.0003889000000000 ] - [ -0.0040444300000000, 0.0033116700000000, -0.0055893800000000 ] - [ -0.0029428200000000, -0.0018115000000000, -0.0010262500000000 ] - [ -0.0015546000000000, -0.0005186500000000, 0.0002152700000000 ] - [ -0.0036365500000000, 0.0014356900000000, 0.0009907100000000 ] - [ -0.0027990700000000, 0.0001214700000000, -0.0015333300000000 ] - [ 0.0029003700000000, -0.0018267200000000, 0.0021253900000000 ] - [ 0.0019132000000000, -0.0013209900000000, -0.0007143500000000 ] - [ -0.0006908900000000, -0.0002557000000000, -0.0000876600000000 ] - [ -0.0006002100000000, 0.0001118100000000, -0.0002110100000000 ] - [ 0.0004641200000000, -0.0001004400000000, -0.0001182800000000 ] - [ 0.0005738600000000, 0.0000478200000000, 0.0000571800000000 ] - [ 0.0002206000000000, -0.0004149100000000, -0.0002719000000000 ] - [ 0.0003380900000000, -0.0004745400000000, 0.0002461000000000 ] - [ -0.0001812800000000, -0.0004794300000000, -0.0001081600000000 ] - [ -0.0002246500000000, -0.0002101100000000, -0.0001346100000000 ] - [ 0.0011546000000000, -0.0005241200000000, 0.0000907400000000 ] - [ 0.0012530200000000, -0.0000608300000000, 0.0002036100000000 ] - [ -0.0016074200000000, -0.0002078200000000, -0.0000695300000000 ] - [ -0.0026328600000000, 0.0013269800000000, 0.0015417000000000 ] - [ -0.0011925400000000, -0.0004378500000000, 0.0004057700000000 ] - [ -0.0011306800000000, -0.0002432300000000, 0.0000854600000000 ] - [ 0.0019214600000000, 0.0001928900000000, 0.0010445900000000 ] - [ 0.0018727400000000, 0.0009106700000000, -0.0011931700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0885919800000000, 0.0609014300000000, 0.0447021900000000 ] - [ 0.0001552100000000, 0.0000800100000000, -0.0001811000000000 ] - [ -0.0002234600000000, 0.0004090800000000, -0.0002814400000000 ] - [ -0.0002216300000000, -0.0000635000000000, -0.0000743400000000 ] - [ -0.0005759900000000, 0.0003104800000000, 0.0000134900000000 ] - [ -0.0005793200000000, 0.0007367800000000, 0.0010445800000000 ] - [ 0.0015826800000000, -0.0009965000000000, -0.0004192700000000 ] - [ 0.0007637600000000, 0.0000368100000000, -0.0001701600000000 ] - [ -0.0006285300000000, 0.0022114400000000, 0.0015834800000000 ] - [ -0.0015451500000000, -0.0026915000000000, -0.0024206900000000 ] - [ -0.0023196400000000, -0.0014001800000000, -0.0023884700000000 ] - [ -0.0006516600000000, 0.0000937800000000, 0.0006693500000000 ] - [ -0.0029057900000000, -0.0004895200000000, 0.0000221700000000 ] - [ 0.0001374700000000, 0.0007197500000000, -0.0005317700000000 ] - [ -0.0050491600000000, -0.0062596900000000, 0.0064715100000000 ] - [ 0.0003334400000000, -0.0002453100000000, -0.0000933800000000 ] - [ -0.0020657800000000, 0.0001854700000000, 0.0011179800000000 ] - [ -0.0009621000000000, 0.0000249100000000, 0.0008775500000000 ] - [ 0.0028561800000000, 0.0004223000000000, 0.0026398600000000 ] - [ 0.0019134500000000, -0.0034590100000000, -0.0038208900000000 ] - [ -0.0023407800000000, 0.0028255700000000, -0.0086017500000000 ] - [ 0.0007731300000000, -0.0011704000000000, 0.0014426800000000 ] - [ -0.0008066700000000, 0.0008683900000000, 0.0002902900000000 ] - [ -0.0007731200000000, 0.0004757400000000, 0.0005801600000000 ] - [ 0.0005705600000000, -0.0003187600000000, -0.0003520800000000 ] - [ 0.0010432600000000, -0.0000094500000000, -0.0009008600000000 ] - [ -0.0018667600000000, -0.0004530200000000, -0.0004495700000000 ] - [ -0.0016649200000000, 0.0002388000000000, -0.0013229600000000 ] - [ -0.0009991200000000, -0.0002340300000000, -0.0008099200000000 ] - [ -0.0005450000000000, -0.0001209700000000, -0.0004065700000000 ] - [ 0.0130590300000000, 0.0079204800000000, 0.0021095000000000 ] - [ 0.0024958200000000, 0.0002978700000000, -0.0019221700000000 ] - [ -0.0009325000000000, 0.0011451200000000, 0.0015468600000000 ] - [ 0.0001266400000000, -0.0000995700000000, -0.0006330100000000 ] - [ 0.0003825300000000, 0.0002873900000000, 0.0002571000000000 ] - [ -0.0048566500000000, 0.0048729100000000, -0.0035271400000000 ] - [ 0.0006804500000000, 0.0010483500000000, 0.0006097400000000 ] - [ 0.0000877400000000, 0.0039852200000000, 0.0040783900000000 ] - [ -0.0058622500000000, -0.0014968600000000, 0.0030201600000000 ] - [ -0.0006912100000000, 0.0000510600000000, -0.0006036800000000 ] - [ -0.0003261500000000, -0.0000118500000000, 0.0001083100000000 ] - [ -0.0003260500000000, -0.0000136800000000, 0.0000243300000000 ] - [ -0.0004251100000000, -0.0010326000000000, 0.0005938900000000 ] - [ 0.0003547100000000, -0.0001218000000000, 0.0000926500000000 ] - [ 0.0003881300000000, -0.0001317700000000, 0.0000424000000000 ] - [ 0.0002619500000000, -0.0000175300000000, 0.0000399600000000 ] - [ -0.0001273000000000, -0.0002538000000000, 0.0001803800000000 ] - [ -0.0001276000000000, -0.0001853900000000, 0.0002107800000000 ] - [ 0.0002688700000000, -0.0002863600000000, 0.0000088400000000 ] - [ 0.0004467600000000, -0.0002111200000000, 0.0000271700000000 ] - [ -0.0003887700000000, 0.0000802200000000, 0.0000199900000000 ] - [ -0.0003550900000000, 0.0007711800000000, 0.0000163200000000 ] - [ -0.0004598800000000, -0.0004612000000000, -0.0000618800000000 ] - [ -0.0003153300000000, -0.0001176800000000, -0.0000113600000000 ] - [ 0.0005645100000000, 0.0002179000000000, 0.0002322300000000 ] - [ 0.0000293200000000, 0.0001246900000000, -0.0002460500000000 ] - [ -0.0001303900000000, -0.0001130600000000, 0.0002483700000000 ] - [ -0.0002223100000000, 0.0000604700000000, 0.0003282800000000 ] - [ 0.0001983700000000, -0.0000795800000000, 0.0003361800000000 ] - [ 0.0001207300000000, 0.0000574800000000, 0.0002174900000000 ] - [ 0.0005005900000000, -0.0002683900000000, 0.0002646700000000 ] - [ 0.0005263300000000, -0.0002406600000000, 0.0003248100000000 ] - [ -0.0004182900000000, -0.0003566400000000, -0.0002734400000000 ] - [ -0.0005541300000000, 0.0000700700000000, 0.0002979000000000 ] - [ 0.0021460600000000, 0.0005865800000000, 0.0003388200000000 ] - [ 0.0008412000000000, -0.0001263900000000, -0.0005381100000000 ] - [ -0.0005126600000000, -0.0000386100000000, -0.0002028300000000 ] - [ -0.0004292100000000, 0.0001319700000000, -0.0002982100000000 ] - [ -0.0011923900000000, -0.0001025300000000, -0.0006593400000000 ] - [ -0.0009111600000000, -0.0002483500000000, -0.0003301600000000 ] - [ 0.0004658500000000, 0.0000517600000000, -0.0003558700000000 ] - [ 0.0006574100000000, 0.0000941800000000, -0.0000662600000000 ] - [ 0.0000307400000000, -0.0010729300000000, 0.0000940300000000 ] - [ -0.0000841300000000, -0.0002711600000000, -0.0000701900000000 ] - [ 0.0001629700000000, -0.0004974100000000, -0.0000267200000000 ] - [ -0.0001341600000000, -0.0002848100000000, 0.0002696700000000 ] - [ 0.0008187100000000, -0.0001484100000000, 0.0007029900000000 ] - [ 0.0005455000000000, -0.0000837200000000, 0.0000006000000000 ] - [ -0.0005293000000000, -0.0003049800000000, 0.0003430100000000 ] - [ -0.0004885700000000, -0.0002652500000000, 0.0003298200000000 ] - [ -0.0800405000000000, -0.0736722300000000, -0.0495288200000000 ] - [ -0.0016479400000000, 0.0012479400000000, -0.0002825500000000 ] - [ 0.0005572600000000, -0.0003992600000000, -0.0005926000000000 ] - [ 0.0012175500000000, -0.0005952600000000, -0.0003658500000000 ] - [ 0.0034309700000000, 0.0005988800000000, 0.0013486400000000 ] - [ 0.0023038600000000, 0.0024912100000000, -0.0038791500000000 ] - [ -0.0009774800000000, -0.0005125300000000, -0.0010120600000000 ] - [ -0.0020337100000000, -0.0005259500000000, -0.0009597800000000 ] - [ -0.0003145800000000, 0.0000036600000000, -0.0005482400000000 ] - [ -0.0003626600000000, 0.0000079400000000, -0.0002315700000000 ] - [ 0.0008793600000000, 0.0009845300000000, 0.0003737100000000 ] - [ 0.0003815000000000, 0.0000696700000000, -0.0003337400000000 ] - [ 0.0003819300000000, 0.0001783100000000, -0.0003426300000000 ] - [ 0.0003524100000000, -0.0000097200000000, -0.0003885900000000 ] - [ -0.0009504200000000, 0.0003768700000000, -0.0000071600000000 ] - [ -0.0013202900000000, 0.0001858300000000, -0.0011746500000000 ] - [ 0.0014279200000000, -0.0010835800000000, -0.0015942400000000 ] - [ 0.0022431400000000, 0.0002881200000000, 0.0004287100000000 ] - [ 0.0041617600000000, 0.0035083000000000, -0.0073911000000000 ] - [ -0.0003053300000000, 0.0004159100000000, 0.0010125400000000 ] - [ 0.0035183000000000, -0.0026568100000000, 0.0004979700000000 ] - [ 0.0015502000000000, -0.0005850900000000, -0.0003902900000000 ] - [ -0.0039994800000000, -0.0031866600000000, 0.0021477400000000 ] - [ -0.0154451700000000, 0.0074558300000000, 0.0079157800000000 ] - [ -0.0012857700000000, -0.0014809700000000, 0.0007790000000000 ] - [ 0.0058099300000000, -0.0032160500000000, 0.0059588100000000 ] - [ 0.0011834800000000, 0.0017122000000000, 0.0014101700000000 ] - [ -0.0001989700000000, 0.0004285800000000, 0.0001797900000000 ] - [ 0.0018780800000000, -0.0013382700000000, -0.0005791300000000 ] - [ 0.0010444800000000, -0.0000377900000000, 0.0019158700000000 ] - [ -0.0011338100000000, 0.0017327400000000, -0.0017196600000000 ] - [ -0.0001517900000000, 0.0012294200000000, 0.0011042200000000 ] - [ 0.0000710300000000, 0.0002558100000000, -0.0000113700000000 ] - [ -0.0000205000000000, -0.0001091100000000, 0.0001106100000000 ] - [ 0.0001568300000000, 0.0001008400000000, 0.0000186200000000 ] - [ 0.0000479500000000, -0.0000475400000000, -0.0001552400000000 ] - [ 0.0006807200000000, 0.0004158900000000, 0.0000840800000000 ] - [ 0.0005631100000000, 0.0004755000000000, -0.0004336000000000 ] - [ -0.0007220300000000, 0.0004794200000000, -0.0000791800000000 ] - [ -0.0006781300000000, 0.0002100800000000, -0.0000531500000000 ] - [ 0.0005982100000000, 0.0006076900000000, 0.0003029000000000 ] - [ 0.0005021200000000, 0.0001485400000000, 0.0001909000000000 ] - [ -0.0001442900000000, 0.0001245600000000, 0.0004630900000000 ] - [ 0.0008803500000000, -0.0013958600000000, -0.0011390600000000 ] - [ -0.0005585900000000, 0.0005209800000000, -0.0000101400000000 ] - [ -0.0006208900000000, 0.0003287600000000, 0.0003081500000000 ] - [ -0.0001546900000000, -0.0002805200000000, -0.0006448600000000 ] - [ -0.0001123000000000, -0.0009905000000000, 0.0015777900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0587449400000000, -0.1305851700000000, -0.0822411200000000 ] - [ -0.0004446600000000, -0.0002443600000000, 0.0007815400000000 ] - [ 0.0004295800000000, -0.0004875000000000, 0.0002892800000000 ] - [ -0.0000439300000000, -0.0004872300000000, 0.0005180500000000 ] - [ 0.0010999100000000, -0.0009909400000000, -0.0001283200000000 ] - [ 0.0006762200000000, -0.0009922800000000, -0.0004330200000000 ] - [ -0.0013572500000000, 0.0078116500000000, -0.0015988900000000 ] - [ -0.0003287200000000, -0.0029890300000000, 0.0023791400000000 ] - [ 0.0007800200000000, -0.0044408300000000, -0.0020256100000000 ] - [ 0.0002203700000000, -0.0028415600000000, -0.0013787000000000 ] - [ 0.0016655800000000, 0.0008139500000000, 0.0016744300000000 ] - [ 0.0004478200000000, -0.0000145400000000, 0.0000019100000000 ] - [ 0.0001098500000000, -0.0026807600000000, 0.0006764700000000 ] - [ -0.0012173600000000, -0.0026758800000000, 0.0009328000000000 ] - [ 0.0039965900000000, 0.0047971500000000, -0.0048168400000000 ] - [ 0.0011702700000000, 0.0001245400000000, 0.0005258900000000 ] - [ 0.0006396900000000, -0.0005757500000000, -0.0001605300000000 ] - [ -0.0004418100000000, -0.0004949200000000, 0.0003098200000000 ] - [ -0.0018799400000000, -0.0014912000000000, -0.0016905000000000 ] - [ 0.0058923500000000, 0.0009774300000000, 0.0063128100000000 ] - [ 0.0004428200000000, -0.0171730100000000, 0.0068393500000000 ] - [ 0.0003897000000000, -0.0052808200000000, 0.0032489900000000 ] - [ -0.0022680200000000, 0.0009460700000000, -0.0010788400000000 ] - [ -0.0006820300000000, -0.0002766200000000, 0.0006226000000000 ] - [ 0.0007808300000000, 0.0007686800000000, -0.0010679400000000 ] - [ 0.0013413500000000, 0.0005545100000000, -0.0005879400000000 ] - [ -0.0003497200000000, -0.0004834700000000, -0.0006640200000000 ] - [ 0.0002730500000000, -0.0001858200000000, 0.0001425200000000 ] - [ -0.0007098200000000, 0.0003381600000000, -0.0002673700000000 ] - [ -0.0001640500000000, 0.0000261000000000, -0.0001882900000000 ] - [ -0.0074695800000000, 0.0074978800000000, 0.0112135900000000 ] - [ 0.0013040700000000, -0.0006816400000000, -0.0010169200000000 ] - [ -0.0008000300000000, -0.0006982600000000, -0.0003669000000000 ] - [ -0.0006117000000000, -0.0000023200000000, 0.0005763700000000 ] - [ -0.0011399600000000, -0.0005191900000000, 0.0004178300000000 ] - [ -0.0007752500000000, 0.0004501200000000, -0.0004684800000000 ] - [ -0.0001614400000000, -0.0010072500000000, -0.0016001700000000 ] - [ -0.0000799500000000, 0.0100697600000000, 0.0100153600000000 ] - [ 0.0002304300000000, -0.0030939500000000, -0.0011411000000000 ] - [ -0.0003538100000000, -0.0012324400000000, 0.0014550800000000 ] - [ -0.0003497800000000, 0.0011664600000000, 0.0006042600000000 ] - [ -0.0003521700000000, 0.0011662300000000, 0.0005751300000000 ] - [ 0.0013929400000000, 0.0015465800000000, -0.0004743700000000 ] - [ 0.0004853200000000, 0.0002291800000000, 0.0000622500000000 ] - [ 0.0002306600000000, 0.0009164200000000, 0.0003603800000000 ] - [ 0.0003471300000000, 0.0008658600000000, 0.0004683800000000 ] - [ -0.0005489900000000, 0.0012870800000000, 0.0000506400000000 ] - [ -0.0006183700000000, 0.0012855100000000, -0.0010179000000000 ] - [ 0.0002024300000000, 0.0010168600000000, 0.0002410500000000 ] - [ 0.0002584600000000, 0.0008740900000000, 0.0003788700000000 ] - [ -0.0011505500000000, 0.0009741000000000, 0.0006138300000000 ] - [ -0.0006148100000000, 0.0007716500000000, -0.0001482000000000 ] - [ -0.0000215900000000, 0.0010522700000000, 0.0002419000000000 ] - [ -0.0002167200000000, 0.0008780400000000, 0.0000505700000000 ] - [ -0.0004440500000000, 0.0011506400000000, -0.0009508200000000 ] - [ 0.0005485900000000, 0.0006392100000000, 0.0000918800000000 ] - [ 0.0000278800000000, 0.0005206800000000, 0.0003492200000000 ] - [ 0.0001973700000000, 0.0005000200000000, 0.0000253100000000 ] - [ -0.0001196200000000, 0.0008978700000000, 0.0001586700000000 ] - [ -0.0002238400000000, 0.0005832500000000, 0.0001707300000000 ] - [ 0.0003882800000000, 0.0008942100000000, -0.0003042400000000 ] - [ 0.0003044500000000, 0.0009424300000000, -0.0003086700000000 ] - [ -0.0002358700000000, 0.0010990000000000, 0.0009488400000000 ] - [ -0.0000682200000000, 0.0004998300000000, 0.0001046400000000 ] - [ 0.0000899900000000, 0.0026516600000000, -0.0024737500000000 ] - [ -0.0001610900000000, -0.0000349300000000, 0.0016012200000000 ] - [ 0.0001482600000000, 0.0007483500000000, -0.0001999300000000 ] - [ 0.0000601600000000, 0.0007317900000000, -0.0000196200000000 ] - [ 0.0008432100000000, -0.0004725800000000, 0.0004231600000000 ] - [ -0.0001428900000000, -0.0003648200000000, -0.0003045300000000 ] - [ -0.0002200100000000, 0.0011771500000000, 0.0000351900000000 ] - [ 0.0001357100000000, 0.0013433200000000, 0.0003021800000000 ] - [ 0.0001750000000000, 0.0013517000000000, 0.0000715800000000 ] - [ 0.0006130400000000, 0.0009999200000000, 0.0004453500000000 ] - [ 0.0000387500000000, 0.0010058300000000, -0.0001531900000000 ] - [ 0.0000966100000000, 0.0006656200000000, -0.0000125900000000 ] - [ 0.0006898200000000, 0.0012990100000000, 0.0002353000000000 ] - [ 0.0006156200000000, 0.0016895400000000, 0.0017529700000000 ] - [ -0.0004388700000000, 0.0006771800000000, -0.0000883300000000 ] - [ -0.0004108600000000, 0.0007000000000000, -0.0001309000000000 ] - [ 0.0665458100000000, 0.1165835700000000, 0.0617972200000000 ] - [ -0.0022579700000000, 0.0012954800000000, -0.0015256800000000 ] - [ 0.0008256200000000, -0.0002239500000000, -0.0003584300000000 ] - [ 0.0021918800000000, -0.0012572300000000, -0.0007182600000000 ] - [ -0.0016966900000000, 0.0004993200000000, -0.0019889000000000 ] - [ 0.0001590700000000, 0.0009361900000000, 0.0010633700000000 ] - [ 0.0019041600000000, -0.0026094900000000, 0.0033347800000000 ] - [ -0.0048107500000000, -0.0000632200000000, -0.0027757400000000 ] - [ 0.0006202500000000, -0.0016804000000000, -0.0009474700000000 ] - [ 0.0004111500000000, -0.0015649900000000, -0.0006605600000000 ] - [ -0.0012093100000000, -0.0006145100000000, -0.0015278800000000 ] - [ -0.0002342500000000, 0.0002258400000000, -0.0004278700000000 ] - [ -0.0000366200000000, -0.0010339900000000, -0.0004411900000000 ] - [ 0.0000158800000000, -0.0009729600000000, -0.0005788100000000 ] - [ -0.0014189900000000, -0.0033933700000000, -0.0033124300000000 ] - [ -0.0023158600000000, -0.0019879600000000, 0.0026533900000000 ] - [ -0.0010675200000000, 0.0020729500000000, 0.0006551900000000 ] - [ -0.0012479800000000, 0.0017828200000000, -0.0003352100000000 ] - [ -0.0047769100000000, 0.0026627600000000, 0.0063518600000000 ] - [ -0.0028528800000000, 0.0021033800000000, -0.0030492300000000 ] - [ 0.0003859900000000, 0.0029951800000000, 0.0013211100000000 ] - [ 0.0017349600000000, 0.0018935800000000, -0.0014496500000000 ] - [ 0.0030830200000000, 0.0056012100000000, -0.0025494200000000 ] - [ -0.0057483100000000, 0.0038812700000000, -0.0040338100000000 ] - [ 0.0065262400000000, 0.0044076100000000, -0.0040951700000000 ] - [ 0.0018230700000000, 0.0060749100000000, 0.0011777200000000 ] - [ -0.0020748800000000, -0.0013534500000000, -0.0003352700000000 ] - [ -0.0012983300000000, -0.0006379600000000, -0.0000809600000000 ] - [ -0.0009960400000000, 0.0022655800000000, 0.0004856300000000 ] - [ -0.0008918200000000, 0.0015136700000000, 0.0000454200000000 ] - [ 0.0014877900000000, -0.0011782900000000, 0.0015653900000000 ] - [ -0.0007251100000000, -0.0021688600000000, -0.0003270400000000 ] - [ -0.0004426300000000, -0.0014372800000000, -0.0002540400000000 ] - [ -0.0003294000000000, -0.0010148700000000, 0.0000615100000000 ] - [ 0.0005839300000000, -0.0013792700000000, -0.0003197400000000 ] - [ 0.0005585400000000, -0.0015981900000000, 0.0002082900000000 ] - [ 0.0001754000000000, -0.0015330800000000, -0.0004403100000000 ] - [ 0.0004238300000000, -0.0016731100000000, 0.0004129200000000 ] - [ -0.0005033200000000, -0.0023661900000000, -0.0001526900000000 ] - [ -0.0003082600000000, -0.0020657700000000, -0.0000241600000000 ] - [ 0.0005992300000000, -0.0019171600000000, 0.0001071700000000 ] - [ 0.0003366400000000, -0.0017307800000000, 0.0001521200000000 ] - [ -0.0009209300000000, -0.0005486300000000, -0.0004035300000000 ] - [ -0.0005145100000000, -0.0000890700000000, 0.0005438000000000 ] - [ -0.0010225300000000, -0.0013520000000000, 0.0002682900000000 ] - [ -0.0008282400000000, -0.0015239800000000, 0.0001978500000000 ] - [ 0.0054254800000000, -0.0038887100000000, 0.0009127700000000 ] - [ 0.0012942100000000, -0.0004121100000000, 0.0000088800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0611057900000000, 0.1334253400000000, 0.0854977200000000 ] - [ -0.0004018600000000, 0.0003614700000000, -0.0005605100000000 ] - [ 0.0004161000000000, 0.0003679100000000, -0.0000657000000000 ] - [ 0.0008865100000000, 0.0003681800000000, -0.0002955700000000 ] - [ -0.0002510200000000, 0.0011060400000000, 0.0003485800000000 ] - [ 0.0001702600000000, 0.0011045700000000, 0.0006490000000000 ] - [ 0.0005049500000000, -0.0077940400000000, 0.0018260300000000 ] - [ -0.0005116400000000, 0.0028674000000000, -0.0021552800000000 ] - [ -0.0001018000000000, 0.0042372900000000, 0.0020887000000000 ] - [ 0.0004473700000000, 0.0026438400000000, 0.0014359200000000 ] - [ -0.0023434400000000, -0.0006395900000000, -0.0016054100000000 ] - [ -0.0011187100000000, 0.0001940500000000, 0.0000700400000000 ] - [ -0.0007921900000000, 0.0024869900000000, -0.0006046100000000 ] - [ 0.0005535300000000, 0.0024965900000000, -0.0008673700000000 ] - [ -0.0033155800000000, -0.0045964200000000, 0.0048765300000000 ] - [ -0.0004885800000000, 0.0000556800000000, -0.0004549600000000 ] - [ -0.0005782900000000, 0.0005730500000000, 0.0005940900000000 ] - [ 0.0005015400000000, 0.0004930800000000, 0.0001229400000000 ] - [ 0.0018161400000000, 0.0014834900000000, 0.0021307800000000 ] - [ -0.0059224800000000, -0.0009581300000000, -0.0058125800000000 ] - [ 0.0005135900000000, 0.0170215000000000, -0.0063703800000000 ] - [ 0.0005170100000000, 0.0049496500000000, -0.0027641900000000 ] - [ 0.0013623200000000, -0.0006495200000000, 0.0015570700000000 ] - [ -0.0002244300000000, 0.0005741700000000, -0.0001396200000000 ] - [ -0.0004482000000000, -0.0011629600000000, 0.0006002500000000 ] - [ -0.0010071500000000, -0.0009480500000000, 0.0001253100000000 ] - [ 0.0000239300000000, 0.0008853500000000, 0.0002048500000000 ] - [ -0.0005956900000000, 0.0005855800000000, -0.0005997100000000 ] - [ 0.0003791200000000, -0.0007365800000000, -0.0001937700000000 ] - [ -0.0001639700000000, -0.0004241200000000, -0.0002708000000000 ] - [ 0.0078271100000000, -0.0071837800000000, -0.0118275900000000 ] - [ -0.0009630100000000, 0.0010797200000000, 0.0005444600000000 ] - [ 0.0007943200000000, 0.0007083400000000, 0.0005104900000000 ] - [ 0.0006147100000000, 0.0000010000000000, -0.0004517700000000 ] - [ 0.0011451100000000, 0.0005189700000000, -0.0002846100000000 ] - [ 0.0007401400000000, -0.0004158300000000, 0.0005700100000000 ] - [ 0.0010630300000000, 0.0012977800000000, 0.0020692400000000 ] - [ 0.0009701700000000, -0.0097318300000000, -0.0095181700000000 ] - [ -0.0011080500000000, 0.0028002400000000, 0.0016165700000000 ] - [ -0.0005468800000000, 0.0009331500000000, -0.0009678200000000 ] - [ -0.0004945300000000, -0.0010475700000000, -0.0003824100000000 ] - [ -0.0004923200000000, -0.0010475800000000, -0.0003529900000000 ] - [ -0.0005528800000000, -0.0016668100000000, 0.0006995800000000 ] - [ 0.0003605800000000, -0.0003435700000000, 0.0001581300000000 ] - [ 0.0006126600000000, -0.0007969400000000, -0.0001379900000000 ] - [ 0.0004981400000000, -0.0007477200000000, -0.0002472900000000 ] - [ -0.0002945800000000, -0.0014056400000000, 0.0001720400000000 ] - [ -0.0002269400000000, -0.0014072100000000, 0.0012474600000000 ] - [ 0.0004727000000000, -0.0011956400000000, -0.0001718000000000 ] - [ 0.0004166300000000, -0.0010527500000000, -0.0003101300000000 ] - [ 0.0004780500000000, -0.0007926500000000, -0.0005453700000000 ] - [ -0.0000578000000000, -0.0005837000000000, 0.0002166700000000 ] - [ -0.0006508600000000, -0.0012306300000000, -0.0001729000000000 ] - [ -0.0004556000000000, -0.0010558700000000, 0.0000185100000000 ] - [ 0.0011228900000000, -0.0009680100000000, 0.0010224100000000 ] - [ 0.0001254800000000, -0.0004564000000000, -0.0000239500000000 ] - [ 0.0000329200000000, -0.0005197000000000, 0.0000823700000000 ] - [ -0.0001367700000000, -0.0004977100000000, 0.0004068900000000 ] - [ 0.0000595400000000, -0.0008981300000000, 0.0002736300000000 ] - [ 0.0001638900000000, -0.0005815200000000, 0.0002613900000000 ] - [ 0.0005145500000000, -0.0011917100000000, 0.0007858200000000 ] - [ 0.0005993100000000, -0.0012407000000000, 0.0007912700000000 ] - [ -0.0006711100000000, -0.0007968800000000, -0.0004641300000000 ] - [ -0.0008376900000000, -0.0001977900000000, 0.0003790000000000 ] - [ 0.0002385500000000, -0.0030978000000000, 0.0020278000000000 ] - [ 0.0004983800000000, -0.0003637500000000, -0.0020706500000000 ] - [ -0.0004793500000000, -0.0003523700000000, -0.0002606800000000 ] - [ -0.0003887000000000, -0.0003339500000000, -0.0004402300000000 ] - [ -0.0011726400000000, 0.0000785600000000, -0.0008845200000000 ] - [ -0.0001891900000000, -0.0000309400000000, -0.0001574900000000 ] - [ 0.0005495900000000, -0.0007752900000000, -0.0004934400000000 ] - [ 0.0001960500000000, -0.0009432300000000, -0.0007615900000000 ] - [ -0.0001736100000000, -0.0013512300000000, 0.0000590600000000 ] - [ -0.0006115200000000, -0.0009989700000000, -0.0003152900000000 ] - [ -0.0000369400000000, -0.0010079500000000, 0.0002829900000000 ] - [ -0.0000964500000000, -0.0006654600000000, 0.0001431800000000 ] - [ 0.0002107200000000, -0.0010027000000000, 0.0002478800000000 ] - [ 0.0002878100000000, -0.0013945000000000, -0.0012764700000000 ] - [ -0.0004656500000000, -0.0009751800000000, 0.0005699700000000 ] - [ -0.0004939000000000, -0.0009984100000000, 0.0006133700000000 ] - [ -0.0701459100000000, -0.1199482000000000, -0.0660378800000000 ] - [ 0.0018846100000000, -0.0013233400000000, 0.0006916600000000 ] - [ -0.0004527000000000, 0.0002481700000000, -0.0004870300000000 ] - [ -0.0018179200000000, 0.0012775000000000, -0.0001250500000000 ] - [ 0.0020514700000000, -0.0005295000000000, 0.0011377500000000 ] - [ 0.0002053400000000, -0.0009686300000000, -0.0018953300000000 ] - [ -0.0022601900000000, 0.0026390200000000, -0.0041592300000000 ] - [ 0.0044384400000000, 0.0000985200000000, 0.0019384800000000 ] - [ -0.0009875600000000, 0.0016531000000000, 0.0001015600000000 ] - [ -0.0007766100000000, 0.0015393200000000, -0.0001863500000000 ] - [ 0.0015997200000000, 0.0006456500000000, 0.0006798400000000 ] - [ 0.0006067700000000, -0.0002080500000000, -0.0004164000000000 ] - [ 0.0004074500000000, 0.0010107600000000, -0.0004034500000000 ] - [ 0.0003537900000000, 0.0009498100000000, -0.0002669400000000 ] - [ 0.0010463000000000, 0.0034274900000000, 0.0024780800000000 ] - [ 0.0019625700000000, 0.0020110100000000, -0.0035136900000000 ] - [ 0.0004478900000000, -0.0020705900000000, -0.0007599700000000 ] - [ 0.0006312800000000, -0.0017744700000000, 0.0002397600000000 ] - [ 0.0054692100000000, -0.0025937800000000, -0.0064601900000000 ] - [ 0.0034584900000000, -0.0020927200000000, 0.0029439700000000 ] - [ 0.0005181400000000, -0.0029787000000000, -0.0015120400000000 ] - [ -0.0008237200000000, -0.0018845600000000, 0.0012564100000000 ] - [ -0.0039946000000000, -0.0055814200000000, 0.0023549100000000 ] - [ 0.0046002700000000, -0.0035356700000000, 0.0042737400000000 ] - [ -0.0047879100000000, -0.0043368300000000, 0.0044870400000000 ] - [ 0.0000057300000000, -0.0060145500000000, -0.0007228700000000 ] - [ 0.0003261600000000, 0.0012735200000000, 0.0007270500000000 ] - [ -0.0004519200000000, 0.0005533600000000, 0.0004746500000000 ] - [ -0.0007504300000000, -0.0021804700000000, -0.0001000700000000 ] - [ -0.0008554100000000, -0.0014200600000000, 0.0003608400000000 ] - [ 0.0002577100000000, 0.0011000800000000, -0.0011714400000000 ] - [ 0.0024621800000000, 0.0020835900000000, 0.0007226100000000 ] - [ -0.0001761800000000, 0.0014351100000000, 0.0001544400000000 ] - [ -0.0002890000000000, 0.0010106200000000, -0.0001591700000000 ] - [ 0.0000329900000000, 0.0013772800000000, 0.0002215700000000 ] - [ 0.0000565300000000, 0.0015964200000000, -0.0003091500000000 ] - [ 0.0007299000000000, 0.0015313800000000, 0.0002534700000000 ] - [ 0.0004820900000000, 0.0016710200000000, -0.0006021300000000 ] - [ -0.0003998700000000, 0.0023675400000000, -0.0000346600000000 ] - [ -0.0005957100000000, 0.0020663500000000, -0.0001643000000000 ] - [ 0.0011461500000000, 0.0020007000000000, 0.0002872000000000 ] - [ 0.0014099600000000, 0.0018136800000000, 0.0002426500000000 ] - [ -0.0008308900000000, 0.0004606500000000, 0.0008000600000000 ] - [ -0.0012292800000000, -0.0000109500000000, -0.0001582200000000 ] - [ -0.0007273000000000, 0.0014367500000000, 0.0001259400000000 ] - [ -0.0009216900000000, 0.0016088800000000, 0.0001968900000000 ] - [ -0.0036920400000000, 0.0038029500000000, -0.0005206100000000 ] - [ 0.0004465200000000, 0.0003186500000000, 0.0003973000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0432607000000000, -0.0827503100000000, -0.0944422800000000 ] - [ -0.0001290200000000, 0.0007320700000000, 0.0020109500000000 ] - [ 0.0002376200000000, -0.0004663800000000, 0.0003623100000000 ] - [ 0.0000312100000000, -0.0002362700000000, 0.0003610900000000 ] - [ 0.0013479900000000, -0.0004825500000000, -0.0001166800000000 ] - [ 0.0003278700000000, -0.0001824200000000, -0.0001213600000000 ] - [ 0.0001109900000000, 0.0016516300000000, -0.0032991900000000 ] - [ -0.0001429900000000, -0.0023320400000000, 0.0024171600000000 ] - [ -0.0006325900000000, -0.0004000800000000, 0.0001216100000000 ] - [ 0.0025221900000000, 0.0009356500000000, 0.0017121000000000 ] - [ -0.0011925400000000, -0.0010434900000000, -0.0018209600000000 ] - [ 0.0002280600000000, 0.0003457200000000, 0.0012056500000000 ] - [ 0.0007043900000000, 0.0010506600000000, -0.0019952600000000 ] - [ -0.0009812000000000, -0.0016480000000000, 0.0018901500000000 ] - [ -0.0015158900000000, -0.0023707500000000, 0.0023572400000000 ] - [ 0.0013924300000000, 0.0007683100000000, 0.0000314700000000 ] - [ 0.0009228200000000, 0.0000100100000000, -0.0007244100000000 ] - [ -0.0007534300000000, -0.0001622200000000, 0.0010916100000000 ] - [ -0.0016529100000000, -0.0017816100000000, 0.0013771700000000 ] - [ 0.0054586900000000, 0.0033628500000000, 0.0065019000000000 ] - [ 0.0112570100000000, 0.0004899900000000, 0.0115452900000000 ] - [ -0.0007478200000000, -0.0024806900000000, 0.0040944000000000 ] - [ -0.0022861100000000, 0.0012019600000000, -0.0014047800000000 ] - [ -0.0005824900000000, -0.0001332500000000, 0.0010115900000000 ] - [ 0.0004716900000000, -0.0000291000000000, -0.0006710400000000 ] - [ 0.0014498600000000, 0.0003903000000000, -0.0007996200000000 ] - [ -0.0005875400000000, -0.0000742200000000, -0.0007824600000000 ] - [ 0.0016782700000000, 0.0001077700000000, 0.0012113100000000 ] - [ -0.0011785100000000, 0.0000598000000000, -0.0007228100000000 ] - [ -0.0000386000000000, -0.0001651400000000, 0.0000047200000000 ] - [ -0.0027949800000000, 0.0135601600000000, 0.0096675500000000 ] - [ 0.0001079700000000, -0.0005724400000000, 0.0008583200000000 ] - [ 0.0006286100000000, -0.0012863000000000, -0.0023630900000000 ] - [ -0.0005893000000000, 0.0004047600000000, 0.0013429400000000 ] - [ -0.0009232100000000, 0.0002538200000000, -0.0001142200000000 ] - [ 0.0038910600000000, -0.0040790900000000, 0.0033903100000000 ] - [ 0.0005366200000000, -0.0010879300000000, -0.0004828000000000 ] - [ -0.0001139400000000, 0.0093492300000000, 0.0099544300000000 ] - [ -0.0012996700000000, -0.0012043800000000, -0.0018405400000000 ] - [ -0.0002563800000000, -0.0008629000000000, 0.0023584600000000 ] - [ -0.0003361500000000, 0.0005239400000000, 0.0003348300000000 ] - [ -0.0004209300000000, 0.0005530000000000, 0.0003344500000000 ] - [ 0.0009099500000000, 0.0005327700000000, -0.0003914300000000 ] - [ 0.0004046200000000, -0.0000110000000000, 0.0002603500000000 ] - [ 0.0003538600000000, 0.0003093500000000, 0.0001110300000000 ] - [ 0.0003530600000000, 0.0004174600000000, 0.0003717400000000 ] - [ -0.0005244000000000, 0.0010727900000000, 0.0000019200000000 ] - [ -0.0004923100000000, 0.0000039500000000, -0.0000012800000000 ] - [ 0.0002673300000000, 0.0002174300000000, -0.0000628200000000 ] - [ 0.0003698400000000, 0.0002797500000000, 0.0003539800000000 ] - [ -0.0008156600000000, 0.0006206400000000, 0.0004504600000000 ] - [ -0.0005113300000000, -0.0003446000000000, 0.0000311600000000 ] - [ -0.0002348600000000, 0.0002073300000000, 0.0000844000000000 ] - [ -0.0002725800000000, 0.0001908200000000, -0.0000021400000000 ] - [ -0.0005945200000000, 0.0006902500000000, -0.0011900600000000 ] - [ 0.0006957500000000, 0.0001957200000000, 0.0004535300000000 ] - [ -0.0000041500000000, 0.0002067600000000, 0.0002883500000000 ] - [ 0.0001454800000000, 0.0000440600000000, 0.0001387800000000 ] - [ -0.0000485000000000, 0.0003541600000000, 0.0000065300000000 ] - [ -0.0001362200000000, 0.0001390100000000, 0.0003397000000000 ] - [ 0.0004339000000000, 0.0003246900000000, -0.0001105500000000 ] - [ 0.0004067600000000, 0.0002566500000000, 0.0001417500000000 ] - [ -0.0002259600000000, 0.0006174000000000, 0.0002533600000000 ] - [ -0.0003633100000000, 0.0002433600000000, 0.0003632300000000 ] - [ -0.0004489700000000, -0.0010978500000000, -0.0017847400000000 ] - [ -0.0000497600000000, 0.0001964600000000, 0.0017587100000000 ] - [ -0.0002504800000000, 0.0002273500000000, -0.0002355400000000 ] - [ -0.0001632200000000, 0.0004205600000000, -0.0001499600000000 ] - [ 0.0002533800000000, -0.0001006500000000, -0.0002654400000000 ] - [ 0.0002718900000000, -0.0003501400000000, 0.0000140500000000 ] - [ 0.0000591700000000, 0.0005269600000000, -0.0003190700000000 ] - [ 0.0005691100000000, 0.0006852600000000, 0.0003209300000000 ] - [ -0.0000009100000000, -0.0002591000000000, -0.0000160200000000 ] - [ 0.0003614000000000, 0.0004282500000000, 0.0002406700000000 ] - [ 0.0003690500000000, 0.0001810600000000, -0.0003968600000000 ] - [ -0.0001808500000000, 0.0000652000000000, 0.0003947300000000 ] - [ 0.0002820700000000, 0.0001923900000000, -0.0002056600000000 ] - [ 0.0006500000000000, 0.0013841000000000, 0.0015383500000000 ] - [ -0.0005239600000000, 0.0001477300000000, 0.0001335300000000 ] - [ -0.0004193400000000, 0.0001813100000000, 0.0001146800000000 ] - [ 0.0404883200000000, 0.0593268600000000, 0.0620728200000000 ] - [ -0.0014102000000000, 0.0006811300000000, -0.0042729400000000 ] - [ 0.0004734300000000, 0.0001225600000000, -0.0008453600000000 ] - [ 0.0020810600000000, -0.0012523600000000, -0.0005210000000000 ] - [ -0.0042268500000000, -0.0007799200000000, -0.0033082700000000 ] - [ 0.0013282600000000, 0.0007761800000000, 0.0001885500000000 ] - [ 0.0006606300000000, -0.0004178500000000, 0.0014194100000000 ] - [ -0.0045307400000000, -0.0001936700000000, -0.0028038500000000 ] - [ 0.0001745700000000, -0.0007786800000000, -0.0009355500000000 ] - [ -0.0000495700000000, -0.0007305500000000, -0.0002633100000000 ] - [ -0.0001636100000000, -0.0003385600000000, -0.0001965900000000 ] - [ -0.0001385400000000, 0.0001128100000000, -0.0009560200000000 ] - [ 0.0002099100000000, -0.0003099800000000, -0.0002866600000000 ] - [ 0.0002440700000000, -0.0004614300000000, -0.0005482900000000 ] - [ -0.0015314000000000, -0.0030795000000000, -0.0029445100000000 ] - [ 0.0002784800000000, 0.0007121400000000, 0.0002076500000000 ] - [ 0.0001213600000000, 0.0004280500000000, -0.0015336100000000 ] - [ -0.0008938600000000, -0.0005634300000000, 0.0012756900000000 ] - [ 0.0037502700000000, 0.0025713200000000, 0.0029178200000000 ] - [ -0.0023305000000000, 0.0002891600000000, -0.0044953600000000 ] - [ -0.0012239800000000, 0.0023011300000000, 0.0024834100000000 ] - [ 0.0019284900000000, 0.0011108700000000, -0.0020002600000000 ] - [ 0.0007308100000000, 0.0055248400000000, -0.0064868800000000 ] - [ -0.0066715800000000, -0.0021831100000000, 0.0040279900000000 ] - [ 0.0058006700000000, 0.0015591400000000, -0.0048486700000000 ] - [ -0.0051422700000000, 0.0029267800000000, 0.0003472600000000 ] - [ -0.0000449600000000, 0.0008812700000000, 0.0010532400000000 ] - [ -0.0010121300000000, -0.0004033000000000, -0.0004661800000000 ] - [ -0.0006845800000000, 0.0000409500000000, 0.0018694800000000 ] - [ -0.0021917500000000, 0.0004340400000000, -0.0021278700000000 ] - [ 0.0002659300000000, 0.0013836800000000, -0.0009707200000000 ] - [ -0.0010726500000000, -0.0012705500000000, 0.0015513200000000 ] - [ -0.0002602900000000, -0.0005334400000000, 0.0000643300000000 ] - [ -0.0004433000000000, -0.0001676000000000, -0.0002537700000000 ] - [ 0.0004995800000000, -0.0006387200000000, -0.0004581600000000 ] - [ 0.0002879300000000, -0.0003778000000000, 0.0003947300000000 ] - [ 0.0002813800000000, -0.0006881100000000, -0.0003480900000000 ] - [ 0.0004392700000000, -0.0005162100000000, 0.0001919700000000 ] - [ -0.0006689600000000, -0.0009890300000000, 0.0003117400000000 ] - [ -0.0001473900000000, -0.0008395600000000, -0.0004693500000000 ] - [ 0.0006852500000000, -0.0003615200000000, 0.0004096100000000 ] - [ 0.0003274400000000, -0.0007421400000000, 0.0000001400000000 ] - [ -0.0010501600000000, -0.0005835500000000, -0.0003633600000000 ] - [ -0.0015384400000000, 0.0013613900000000, 0.0016055700000000 ] - [ -0.0008099800000000, -0.0001769000000000, -0.0000315800000000 ] - [ -0.0007476900000000, -0.0004808600000000, 0.0003980900000000 ] - [ 0.0044876200000000, -0.0027455900000000, 0.0027513800000000 ] - [ 0.0016568600000000, 0.0007418800000000, -0.0016878400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0444621800000000, 0.0849640300000000, 0.0955694100000000 ] - [ -0.0007128100000000, -0.0006107300000000, -0.0017833100000000 ] - [ 0.0006080200000000, 0.0003477200000000, -0.0001384400000000 ] - [ 0.0008112600000000, 0.0001191600000000, -0.0001396100000000 ] - [ -0.0005071300000000, 0.0005992100000000, 0.0003395900000000 ] - [ 0.0005196000000000, 0.0002941100000000, 0.0003348700000000 ] - [ -0.0009502400000000, -0.0017729100000000, 0.0034995000000000 ] - [ -0.0007007000000000, 0.0022027900000000, -0.0021819200000000 ] - [ 0.0013033500000000, 0.0002271800000000, -0.0000445100000000 ] - [ -0.0018530300000000, -0.0011135100000000, -0.0016460300000000 ] - [ 0.0005167000000000, 0.0012204600000000, 0.0018824000000000 ] - [ -0.0009000500000000, -0.0001645000000000, -0.0011314900000000 ] - [ -0.0013815200000000, -0.0012265900000000, 0.0020544200000000 ] - [ 0.0003068900000000, 0.0014653100000000, -0.0018198100000000 ] - [ 0.0021646100000000, 0.0025199500000000, -0.0022606800000000 ] - [ -0.0007099500000000, -0.0005872700000000, 0.0000386100000000 ] - [ -0.0008597100000000, -0.0000118800000000, 0.0011555900000000 ] - [ 0.0008092600000000, 0.0001616500000000, -0.0006552200000000 ] - [ 0.0016039700000000, 0.0017966300000000, -0.0009586900000000 ] - [ -0.0054752500000000, -0.0032953600000000, -0.0059872900000000 ] - [ -0.0105367800000000, -0.0009231100000000, -0.0111618700000000 ] - [ 0.0016320000000000, 0.0021868700000000, -0.0035815900000000 ] - [ 0.0013693000000000, -0.0008938200000000, 0.0018759800000000 ] - [ -0.0003232500000000, 0.0004341100000000, -0.0005254800000000 ] - [ -0.0001423300000000, -0.0003661600000000, 0.0002090200000000 ] - [ -0.0011131300000000, -0.0007839000000000, 0.0003362400000000 ] - [ 0.0002624300000000, 0.0004730000000000, 0.0003192400000000 ] - [ -0.0020128300000000, 0.0002887000000000, -0.0016750100000000 ] - [ 0.0008441200000000, -0.0004556900000000, 0.0002591800000000 ] - [ -0.0002893300000000, -0.0002320700000000, -0.0004633700000000 ] - [ 0.0030985800000000, -0.0133853000000000, -0.0102170700000000 ] - [ 0.0002382200000000, 0.0009632200000000, -0.0013181400000000 ] - [ -0.0006225100000000, 0.0012785000000000, 0.0024753600000000 ] - [ 0.0005879600000000, -0.0004042100000000, -0.0012088000000000 ] - [ 0.0009231800000000, -0.0002507300000000, 0.0002461300000000 ] - [ -0.0038660100000000, 0.0040512800000000, -0.0032317500000000 ] - [ 0.0003659300000000, 0.0013842900000000, 0.0009665700000000 ] - [ 0.0010018700000000, -0.0090008700000000, -0.0094197000000000 ] - [ 0.0004125400000000, 0.0009065000000000, 0.0023002500000000 ] - [ -0.0006511900000000, 0.0005617700000000, -0.0018770400000000 ] - [ -0.0005095200000000, -0.0004048400000000, -0.0001117700000000 ] - [ -0.0004248200000000, -0.0004340100000000, -0.0001120500000000 ] - [ -0.0000563800000000, -0.0006405000000000, 0.0006097100000000 ] - [ 0.0004416100000000, -0.0001062500000000, -0.0000381800000000 ] - [ 0.0004910700000000, -0.0001897300000000, 0.0001114600000000 ] - [ 0.0004934400000000, -0.0002987800000000, -0.0001488700000000 ] - [ -0.0003228100000000, -0.0011919200000000, 0.0002210500000000 ] - [ -0.0003541000000000, -0.0001165000000000, 0.0002176700000000 ] - [ 0.0004063700000000, -0.0003957900000000, 0.0001313200000000 ] - [ 0.0003045900000000, -0.0004584100000000, -0.0002843400000000 ] - [ 0.0001415800000000, -0.0004397900000000, -0.0003809300000000 ] - [ -0.0001618300000000, 0.0005226200000000, 0.0000372000000000 ] - [ -0.0004375500000000, -0.0003856500000000, -0.0000145500000000 ] - [ -0.0004005600000000, -0.0003694300000000, 0.0000704900000000 ] - [ 0.0012683600000000, -0.0005118100000000, 0.0012615100000000 ] - [ -0.0000197800000000, -0.0000155700000000, -0.0003821500000000 ] - [ 0.0000668600000000, -0.0002061000000000, 0.0001439700000000 ] - [ -0.0000807000000000, -0.0000435500000000, 0.0002916300000000 ] - [ -0.0000153600000000, -0.0003533900000000, 0.0004249900000000 ] - [ 0.0000727000000000, -0.0001386000000000, 0.0000919100000000 ] - [ 0.0004686100000000, -0.0006212300000000, 0.0005904700000000 ] - [ 0.0004965500000000, -0.0005537200000000, 0.0003396700000000 ] - [ -0.0006794800000000, -0.0003124400000000, 0.0002356000000000 ] - [ -0.0005389100000000, 0.0000555200000000, 0.0001156600000000 ] - [ 0.0007779800000000, 0.0007158400000000, 0.0013092000000000 ] - [ 0.0003789100000000, -0.0005934500000000, -0.0022178300000000 ] - [ -0.0000793800000000, 0.0001692300000000, -0.0002246200000000 ] - [ -0.0001647100000000, -0.0000218800000000, -0.0003093500000000 ] - [ -0.0005742300000000, -0.0002980200000000, -0.0001871000000000 ] - [ -0.0005981100000000, -0.0000475400000000, -0.0004743000000000 ] - [ 0.0002694900000000, -0.0001286200000000, -0.0001412400000000 ] - [ -0.0002378900000000, -0.0002852400000000, -0.0007779200000000 ] - [ 0.0000026500000000, 0.0002563900000000, 0.0001470500000000 ] - [ -0.0003602200000000, -0.0004268600000000, -0.0001110500000000 ] - [ -0.0003668800000000, -0.0001810900000000, 0.0005237700000000 ] - [ 0.0001803600000000, -0.0000644000000000, -0.0002639800000000 ] - [ 0.0006209100000000, 0.0001104000000000, 0.0006839500000000 ] - [ 0.0002533700000000, -0.0010858400000000, -0.0010574700000000 ] - [ -0.0003794800000000, -0.0004451100000000, 0.0003473700000000 ] - [ -0.0004840400000000, -0.0004782800000000, 0.0003659700000000 ] - [ -0.0425450500000000, -0.0616335800000000, -0.0640233400000000 ] - [ 0.0010285200000000, -0.0006931800000000, 0.0034090900000000 ] - [ -0.0001018100000000, -0.0001008800000000, -0.0000035200000000 ] - [ -0.0017023200000000, 0.0012661200000000, -0.0003251200000000 ] - [ 0.0046146100000000, 0.0007686500000000, 0.0024665900000000 ] - [ -0.0009563400000000, -0.0008038200000000, -0.0010117500000000 ] - [ -0.0010264700000000, 0.0004381000000000, -0.0022630800000000 ] - [ 0.0041442900000000, 0.0002229100000000, 0.0019592900000000 ] - [ -0.0005409900000000, 0.0007518100000000, 0.0000868900000000 ] - [ -0.0003176900000000, 0.0007046600000000, -0.0005814500000000 ] - [ 0.0005280400000000, 0.0003577200000000, -0.0006611300000000 ] - [ 0.0005061400000000, -0.0000877300000000, 0.0001118200000000 ] - [ 0.0001583500000000, 0.0002855000000000, -0.0005586300000000 ] - [ 0.0001239800000000, 0.0004363300000000, -0.0002982500000000 ] - [ 0.0011664600000000, 0.0031038900000000, 0.0020987000000000 ] - [ -0.0006561200000000, -0.0006897400000000, -0.0010355900000000 ] - [ -0.0007350700000000, -0.0004309200000000, 0.0014253200000000 ] - [ 0.0002753900000000, 0.0005673200000000, -0.0013704300000000 ] - [ -0.0030882300000000, -0.0025385000000000, -0.0030664000000000 ] - [ 0.0029364100000000, -0.0002832600000000, 0.0043891100000000 ] - [ 0.0021238400000000, -0.0022913600000000, -0.0026754500000000 ] - [ -0.0010107900000000, -0.0011101200000000, 0.0018070900000000 ] - [ -0.0016173300000000, -0.0055166300000000, 0.0062810800000000 ] - [ 0.0054960700000000, 0.0025694700000000, -0.0038816700000000 ] - [ -0.0040500500000000, -0.0014699600000000, 0.0052281900000000 ] - [ 0.0069012300000000, -0.0028466500000000, 0.0000842000000000 ] - [ -0.0016980900000000, -0.0009585400000000, -0.0006496300000000 ] - [ -0.0007375500000000, 0.0003165500000000, 0.0008579600000000 ] - [ -0.0010637700000000, 0.0000425300000000, -0.0014751600000000 ] - [ 0.0004413100000000, -0.0003538900000000, 0.0025211400000000 ] - [ 0.0014720600000000, -0.0014668200000000, 0.0013553800000000 ] - [ 0.0028131900000000, 0.0011795000000000, -0.0011508200000000 ] - [ -0.0003619900000000, 0.0005308600000000, -0.0001652500000000 ] - [ -0.0001776300000000, 0.0001669000000000, 0.0001544600000000 ] - [ 0.0001198700000000, 0.0006376900000000, 0.0003578700000000 ] - [ 0.0003337600000000, 0.0003752600000000, -0.0004931600000000 ] - [ 0.0006200100000000, 0.0006844800000000, 0.0001574700000000 ] - [ 0.0004639900000000, 0.0005107500000000, -0.0003753200000000 ] - [ -0.0002318200000000, 0.0009839100000000, -0.0005018700000000 ] - [ -0.0007551100000000, 0.0008357700000000, 0.0002835600000000 ] - [ 0.0010635300000000, 0.0004455400000000, -0.0000142700000000 ] - [ 0.0014203100000000, 0.0008239500000000, 0.0003937900000000 ] - [ -0.0007027300000000, 0.0004975100000000, 0.0007539500000000 ] - [ -0.0002177200000000, -0.0014430400000000, -0.0012044900000000 ] - [ -0.0009399000000000, 0.0002614100000000, 0.0004244100000000 ] - [ -0.0010021900000000, 0.0005639200000000, -0.0000025300000000 ] - [ -0.0027324400000000, 0.0026559300000000, -0.0023660400000000 ] - [ 0.0000949500000000, -0.0008197800000000, 0.0020775400000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005462700000000, 0.0005114400000000, -0.0008534000000000 ] - [ 0.0014731300000000, -0.0000581400000000, 0.0023056900000000 ] - [ 0.0024084000000000, 0.0019450500000000, 0.0009658700000000 ] - [ 0.0007363000000000, 0.0007238000000000, -0.0004533000000000 ] - [ 0.0030384200000000, -0.0003968000000000, -0.0009371200000000 ] - [ -0.0000527400000000, 0.0009454500000000, 0.0007565400000000 ] - [ 0.0050110500000000, -0.0037337600000000, -0.0017340500000000 ] - [ -0.0004225400000000, -0.0008858600000000, 0.0011578200000000 ] - [ -0.0857786800000000, 0.0333134700000000, -0.0170743200000000 ] - [ 0.0003278700000000, 0.0000049100000000, 0.0003585400000000 ] - [ -0.0060846100000000, -0.0018506700000000, -0.0035805100000000 ] - [ -0.0061147400000000, 0.0036250800000000, -0.0026318600000000 ] - [ -0.0047271700000000, 0.0010555600000000, 0.0026010700000000 ] - [ -0.0047220100000000, -0.0009919600000000, -0.0030098100000000 ] - [ -0.0051243200000000, -0.0003628400000000, 0.0029489200000000 ] - [ -0.0001920900000000, 0.0003980700000000, -0.0007197700000000 ] - [ 0.0018017300000000, 0.0018600200000000, 0.0018838700000000 ] - [ 0.0043663800000000, -0.0012079400000000, -0.0072137000000000 ] - [ 0.0121897700000000, -0.0071920900000000, 0.0059474100000000 ] - [ -0.0003144900000000, 0.0002723300000000, -0.0010299000000000 ] - [ 0.0018894100000000, -0.0000575600000000, 0.0000745000000000 ] - [ 0.0019832500000000, 0.0001219300000000, 0.0010146600000000 ] - [ 0.0004524800000000, 0.0006690800000000, 0.0003701900000000 ] - [ 0.0006156900000000, -0.0000425600000000, 0.0004441800000000 ] - [ -0.0006120800000000, -0.0009821300000000, 0.0006008400000000 ] - [ 0.0002440400000000, -0.0004037600000000, -0.0003220900000000 ] - [ 0.0084826400000000, -0.0010028600000000, 0.0092742000000000 ] - [ -0.0000447100000000, -0.0001844900000000, -0.0008224800000000 ] - [ -0.0006413300000000, -0.0001615900000000, -0.0005998500000000 ] - [ -0.0001454800000000, 0.0002386200000000, -0.0003922300000000 ] - [ 0.0031647300000000, 0.0023877600000000, -0.0008827000000000 ] - [ -0.0000746400000000, 0.0002385400000000, 0.0007639000000000 ] - [ -0.0084338800000000, -0.0039485600000000, 0.0032020300000000 ] - [ -0.0065649200000000, 0.0034265800000000, 0.0041163200000000 ] - [ -0.0046535800000000, -0.0030455100000000, -0.0012651900000000 ] - [ -0.0004857800000000, -0.0001078400000000, 0.0012150300000000 ] - [ 0.0019659900000000, -0.0000161200000000, 0.0002768600000000 ] - [ 0.0010401500000000, 0.0003447500000000, 0.0000650200000000 ] - [ 0.0010807600000000, 0.0008671800000000, -0.0010192200000000 ] - [ 0.0010496600000000, 0.0006931500000000, -0.0001407400000000 ] - [ -0.0003552000000000, -0.0000773600000000, 0.0000410200000000 ] - [ -0.0005343300000000, -0.0000211500000000, 0.0001435400000000 ] - [ 0.0004754300000000, -0.0008734800000000, 0.0005896300000000 ] - [ 0.0004397200000000, -0.0003368900000000, 0.0002867600000000 ] - [ 0.0005464100000000, -0.0002566300000000, 0.0000095400000000 ] - [ 0.0004017400000000, -0.0000614200000000, 0.0000468500000000 ] - [ -0.0006550000000000, 0.0007256600000000, -0.0008230400000000 ] - [ -0.0001152600000000, -0.0002708100000000, 0.0004696600000000 ] - [ 0.0001949500000000, -0.0004855100000000, -0.0001049300000000 ] - [ 0.0001947800000000, -0.0000162100000000, 0.0000775800000000 ] - [ -0.0000376600000000, -0.0004039700000000, -0.0001287300000000 ] - [ -0.0011810800000000, -0.0000223400000000, 0.0008619500000000 ] - [ -0.0007046800000000, -0.0004008900000000, -0.0000330300000000 ] - [ -0.0003898500000000, -0.0002677800000000, 0.0000521400000000 ] - [ -0.0000469700000000, -0.0007716100000000, -0.0001181700000000 ] - [ -0.0000472200000000, 0.0003460900000000, -0.0003156700000000 ] - [ 0.0000555600000000, -0.0001408300000000, 0.0000464800000000 ] - [ -0.0000511700000000, -0.0002761300000000, 0.0003842500000000 ] - [ -0.0001364500000000, -0.0002822800000000, 0.0001689500000000 ] - [ -0.0001240600000000, 0.0001676700000000, 0.0002160600000000 ] - [ 0.0005656700000000, -0.0003437200000000, 0.0002409200000000 ] - [ 0.0005943600000000, -0.0003099800000000, 0.0003744700000000 ] - [ 0.0007920200000000, -0.0009031000000000, -0.0007397700000000 ] - [ -0.0002851500000000, -0.0001138800000000, 0.0002592200000000 ] - [ -0.0005773500000000, -0.0001324400000000, -0.0001957100000000 ] - [ 0.0048246000000000, 0.0044203700000000, -0.0001365800000000 ] - [ -0.0003104500000000, 0.0001424500000000, -0.0000947000000000 ] - [ -0.0000905900000000, 0.0003598600000000, -0.0003156200000000 ] - [ 0.0032966200000000, -0.0043589800000000, -0.0018680100000000 ] - [ 0.0000293900000000, -0.0005676800000000, 0.0006543500000000 ] - [ 0.0002304700000000, -0.0001557300000000, -0.0004105900000000 ] - [ 0.0002149500000000, 0.0000172300000000, -0.0001995600000000 ] - [ -0.0001663700000000, -0.0005622300000000, -0.0000368900000000 ] - [ -0.0005632400000000, -0.0001583000000000, -0.0004073900000000 ] - [ -0.0001189400000000, -0.0003764400000000, 0.0001854100000000 ] - [ -0.0005428400000000, 0.0003721200000000, 0.0005251500000000 ] - [ 0.0007506600000000, -0.0000738000000000, 0.0003164100000000 ] - [ 0.0016310300000000, 0.0012476600000000, 0.0009038200000000 ] - [ -0.0003936800000000, -0.0003073300000000, 0.0003237600000000 ] - [ -0.0002761800000000, -0.0002369100000000, 0.0003028700000000 ] - [ -0.0030109200000000, 0.0007552700000000, 0.0008035000000000 ] - [ -0.0021214400000000, -0.0003929500000000, -0.0025891900000000 ] - [ -0.0010443200000000, -0.0005017000000000, 0.0003161900000000 ] - [ -0.0001008900000000, -0.0003721000000000, 0.0000298200000000 ] - [ -0.0023735400000000, 0.0006549700000000, 0.0016574200000000 ] - [ -0.0030246400000000, -0.0041758700000000, -0.0013666300000000 ] - [ -0.0010124200000000, 0.0015156500000000, -0.0021405500000000 ] - [ -0.0008216900000000, 0.0002807600000000, -0.0007737600000000 ] - [ -0.0004648500000000, 0.0004011500000000, -0.0005767300000000 ] - [ -0.0005974600000000, 0.0004045000000000, -0.0001779600000000 ] - [ -0.0027624100000000, 0.0022429100000000, -0.0014742700000000 ] - [ -0.0005720900000000, 0.0007772000000000, -0.0009482600000000 ] - [ -0.0000239800000000, 0.0001188100000000, -0.0004678100000000 ] - [ -0.0000576900000000, -0.0001538600000000, -0.0003869300000000 ] - [ -0.0033118600000000, -0.0021057300000000, 0.0016140700000000 ] - [ -0.0006110000000000, 0.0000617000000000, -0.0006972800000000 ] - [ 0.0073483600000000, -0.0012442000000000, 0.0082758400000000 ] - [ 0.0017620900000000, -0.0028943900000000, -0.0000376800000000 ] - [ 0.0316632000000000, -0.0177762000000000, -0.0158496800000000 ] - [ 0.0025880500000000, 0.0003306200000000, 0.0004147900000000 ] - [ -0.0024320800000000, -0.0014231900000000, -0.0001122800000000 ] - [ -0.0030631900000000, -0.0009282700000000, 0.0000558700000000 ] - [ -0.0056584000000000, -0.0007974400000000, -0.0023898500000000 ] - [ -0.0021724500000000, -0.0010870100000000, 0.0020552300000000 ] - [ 0.0259973200000000, 0.0064095900000000, 0.0105806500000000 ] - [ 0.0030694900000000, -0.0008473800000000, -0.0009612700000000 ] - [ 0.0010336800000000, 0.0003156300000000, -0.0005136200000000 ] - [ -0.0006637200000000, -0.0017035600000000, 0.0014199300000000 ] - [ 0.0248678200000000, -0.0090747700000000, 0.0068616400000000 ] - [ 0.0007955600000000, 0.0026897300000000, -0.0009026300000000 ] - [ 0.0030509700000000, 0.0010673100000000, -0.0023215200000000 ] - [ 0.0010769900000000, 0.0012524600000000, 0.0021417800000000 ] - [ -0.0001349200000000, 0.0007354100000000, 0.0002026500000000 ] - [ -0.0000718300000000, 0.0001044300000000, -0.0002602000000000 ] - [ 0.0006891600000000, -0.0001556500000000, 0.0001819600000000 ] - [ 0.0005759800000000, 0.0004695700000000, -0.0003299900000000 ] - [ 0.0002386700000000, 0.0004856600000000, 0.0002305600000000 ] - [ 0.0002369200000000, 0.0006698500000000, -0.0003381700000000 ] - [ -0.0007534100000000, 0.0001305900000000, 0.0003219500000000 ] - [ -0.0004334800000000, -0.0002324200000000, -0.0005736400000000 ] - [ 0.0012434500000000, 0.0008724300000000, 0.0003187100000000 ] - [ 0.0011580600000000, 0.0001414900000000, 0.0002486400000000 ] - [ 0.0005677600000000, 0.0002453400000000, 0.0028567700000000 ] - [ 0.0000125600000000, 0.0020771700000000, -0.0018991100000000 ] - [ -0.0005563700000000, 0.0000926300000000, -0.0000741400000000 ] - [ -0.0006622900000000, 0.0003524200000000, 0.0003485400000000 ] - [ 0.0031250900000000, 0.0006676700000000, 0.0020049500000000 ] - [ 0.0011991700000000, -0.0016992400000000, -0.0019918900000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013816900000000, -0.0003698100000000, 0.0010822700000000 ] - [ -0.0022985100000000, 0.0001692100000000, -0.0020698900000000 ] - [ -0.0015627500000000, -0.0020640800000000, -0.0007436500000000 ] - [ 0.0001064300000000, -0.0008425700000000, 0.0006742100000000 ] - [ -0.0021485600000000, 0.0005055900000000, 0.0011482800000000 ] - [ 0.0008980300000000, -0.0008249700000000, -0.0005318200000000 ] - [ -0.0058190900000000, 0.0035779000000000, 0.0019459600000000 ] - [ -0.0004238900000000, 0.0007727700000000, -0.0009448700000000 ] - [ 0.0865674000000000, -0.0334567200000000, 0.0165450300000000 ] - [ 0.0003525100000000, -0.0001858100000000, -0.0002861100000000 ] - [ 0.0054260000000000, 0.0020461400000000, 0.0036688600000000 ] - [ 0.0053961000000000, -0.0034152400000000, 0.0026702600000000 ] - [ 0.0040091200000000, -0.0012418300000000, -0.0026025900000000 ] - [ 0.0040141500000000, 0.0008403000000000, 0.0031605000000000 ] - [ 0.0058064900000000, 0.0004801200000000, -0.0028986500000000 ] - [ 0.0008656300000000, -0.0002202100000000, 0.0007866300000000 ] - [ -0.0017190300000000, -0.0018437500000000, -0.0014255200000000 ] - [ -0.0043007200000000, 0.0011978500000000, 0.0076438900000000 ] - [ -0.0124211000000000, 0.0073629200000000, -0.0055845800000000 ] - [ 0.0002534000000000, -0.0002710200000000, 0.0014604400000000 ] - [ -0.0009805400000000, -0.0002456400000000, 0.0004107800000000 ] - [ -0.0010730900000000, -0.0004189700000000, -0.0005288300000000 ] - [ -0.0013521500000000, -0.0003642200000000, 0.0001148800000000 ] - [ -0.0015213700000000, 0.0003451700000000, 0.0000384200000000 ] - [ 0.0009342300000000, 0.0005836200000000, -0.0010554800000000 ] - [ 0.0000858000000000, 0.0000074400000000, -0.0001390000000000 ] - [ -0.0087827000000000, 0.0013987100000000, -0.0097171100000000 ] - [ -0.0002856300000000, 0.0005789200000000, 0.0003562400000000 ] - [ 0.0003119000000000, -0.0002361900000000, 0.0001375700000000 ] - [ -0.0001809700000000, -0.0006346800000000, -0.0000670500000000 ] - [ -0.0028661500000000, -0.0020234500000000, 0.0004104200000000 ] - [ 0.0004022800000000, 0.0001594700000000, -0.0012207400000000 ] - [ 0.0083483800000000, 0.0039054300000000, -0.0030348900000000 ] - [ 0.0065846000000000, -0.0034436000000000, -0.0040065500000000 ] - [ 0.0046042700000000, 0.0031276200000000, 0.0014177000000000 ] - [ 0.0004871200000000, 0.0001103100000000, -0.0010792300000000 ] - [ -0.0010622800000000, 0.0003251300000000, 0.0002153700000000 ] - [ -0.0001370800000000, -0.0000460000000000, 0.0004132200000000 ] - [ -0.0019827800000000, -0.0011663700000000, 0.0015017900000000 ] - [ -0.0019531400000000, -0.0009935300000000, 0.0006158200000000 ] - [ -0.0004900800000000, 0.0001935100000000, 0.0001800000000000 ] - [ -0.0003117700000000, 0.0001374800000000, 0.0000781200000000 ] - [ 0.0003723700000000, 0.0007551000000000, -0.0003681000000000 ] - [ 0.0004051900000000, 0.0002200800000000, -0.0000632000000000 ] - [ 0.0002995000000000, 0.0003729600000000, 0.0002118100000000 ] - [ 0.0004451400000000, 0.0001776700000000, 0.0001742300000000 ] - [ -0.0001921100000000, -0.0008414900000000, 0.0010396000000000 ] - [ -0.0007298000000000, 0.0001520700000000, -0.0002459500000000 ] - [ 0.0004796100000000, 0.0003037900000000, 0.0001730500000000 ] - [ 0.0004794400000000, -0.0001635300000000, -0.0000081300000000 ] - [ -0.0006332800000000, 0.0005914700000000, 0.0001921700000000 ] - [ 0.0005049800000000, 0.0002019300000000, -0.0007892100000000 ] - [ 0.0000301900000000, 0.0002201800000000, 0.0001012100000000 ] - [ -0.0002830900000000, 0.0000870700000000, 0.0000169600000000 ] - [ 0.0007215000000000, 0.0009458000000000, 0.0001889300000000 ] - [ 0.0007212300000000, -0.0001656700000000, 0.0003858800000000 ] - [ 0.0000071900000000, 0.0001408300000000, 0.0003840200000000 ] - [ 0.0001145200000000, 0.0002748800000000, 0.0000481100000000 ] - [ 0.0000738200000000, 0.0002803600000000, 0.0002625100000000 ] - [ 0.0000620900000000, -0.0001671400000000, 0.0002165700000000 ] - [ 0.0003382400000000, 0.0000441600000000, 0.0002408400000000 ] - [ 0.0003106600000000, 0.0000096700000000, 0.0001091900000000 ] - [ -0.0016937700000000, 0.0012001700000000, 0.0012195900000000 ] - [ -0.0006185900000000, 0.0004127400000000, 0.0002231800000000 ] - [ 0.0009036900000000, -0.0002646600000000, -0.0002627700000000 ] - [ -0.0044755300000000, -0.0047934500000000, -0.0003256100000000 ] - [ -0.0000182100000000, 0.0002539300000000, -0.0003644600000000 ] - [ -0.0002363900000000, 0.0000383700000000, -0.0001438200000000 ] - [ -0.0036187300000000, 0.0039593800000000, 0.0013987900000000 ] - [ -0.0003586200000000, 0.0001721600000000, -0.0011114500000000 ] - [ 0.0000987200000000, 0.0005519900000000, -0.0000499400000000 ] - [ 0.0001141700000000, 0.0003796800000000, -0.0002596900000000 ] - [ 0.0001672800000000, 0.0005551900000000, 0.0001733800000000 ] - [ 0.0005625200000000, 0.0001576100000000, 0.0005360700000000 ] - [ 0.0001194100000000, 0.0003758600000000, -0.0000568900000000 ] - [ 0.0005428100000000, -0.0003694100000000, -0.0003947500000000 ] - [ 0.0001536600000000, 0.0003718700000000, 0.0001648800000000 ] - [ -0.0007214500000000, -0.0009463400000000, -0.0004226600000000 ] - [ -0.0005093900000000, 0.0000078000000000, 0.0001585100000000 ] - [ -0.0006266700000000, -0.0000628600000000, 0.0001798600000000 ] - [ 0.0026459700000000, -0.0007835800000000, -0.0016625400000000 ] - [ 0.0017456600000000, 0.0003648400000000, 0.0017352200000000 ] - [ 0.0014116000000000, 0.0005215600000000, -0.0011643600000000 ] - [ 0.0004703400000000, 0.0003935200000000, -0.0008761400000000 ] - [ 0.0027372100000000, -0.0006635300000000, -0.0024888600000000 ] - [ 0.0034042500000000, 0.0041487100000000, 0.0005295800000000 ] - [ 0.0006376400000000, -0.0014845700000000, 0.0012705600000000 ] - [ 0.0004550600000000, -0.0002603200000000, -0.0000697200000000 ] - [ 0.0000969800000000, -0.0004227600000000, -0.0002699300000000 ] - [ 0.0002291500000000, -0.0004257800000000, -0.0006661500000000 ] - [ 0.0031283200000000, -0.0022150300000000, 0.0006303000000000 ] - [ 0.0009405200000000, -0.0007506600000000, 0.0001015800000000 ] - [ 0.0003922600000000, -0.0001405300000000, -0.0003782600000000 ] - [ 0.0004256500000000, 0.0001307300000000, -0.0004588200000000 ] - [ 0.0029284200000000, 0.0021244400000000, -0.0024395000000000 ] - [ 0.0002430500000000, -0.0000373900000000, -0.0001511200000000 ] - [ -0.0077634000000000, 0.0013689200000000, -0.0084820400000000 ] - [ -0.0023636700000000, 0.0029118900000000, -0.0000667100000000 ] - [ -0.0315373000000000, 0.0186442400000000, 0.0164420000000000 ] - [ -0.0019713600000000, -0.0003154600000000, -0.0005152600000000 ] - [ 0.0033255400000000, 0.0014123600000000, -0.0000781200000000 ] - [ 0.0039790500000000, 0.0009228900000000, -0.0002453800000000 ] - [ 0.0047516600000000, 0.0008165900000000, 0.0022052400000000 ] - [ 0.0012643200000000, 0.0010751000000000, -0.0022368600000000 ] - [ -0.0245604400000000, -0.0068528700000000, -0.0107429400000000 ] - [ -0.0013278600000000, 0.0009114000000000, 0.0013497400000000 ] - [ -0.0027696600000000, -0.0003994700000000, 0.0009222300000000 ] - [ -0.0010914800000000, 0.0016152700000000, -0.0010179400000000 ] - [ -0.0259743900000000, 0.0085023700000000, -0.0058340800000000 ] - [ -0.0025282500000000, -0.0026307900000000, 0.0012859400000000 ] - [ -0.0013110100000000, -0.0011570500000000, 0.0026934100000000 ] - [ 0.0006810800000000, -0.0013392000000000, -0.0017467600000000 ] - [ -0.0004826300000000, -0.0007344500000000, -0.0002983800000000 ] - [ -0.0005472500000000, -0.0001043900000000, 0.0001593300000000 ] - [ -0.0000690200000000, 0.0001542800000000, -0.0002812600000000 ] - [ 0.0000452700000000, -0.0004674300000000, 0.0002295300000000 ] - [ 0.0006645900000000, -0.0004855600000000, -0.0004173000000000 ] - [ 0.0006660400000000, -0.0006681500000000, 0.0001502300000000 ] - [ -0.0001490100000000, -0.0001296300000000, -0.0005081800000000 ] - [ -0.0004686900000000, 0.0002315100000000, 0.0003837300000000 ] - [ 0.0005079600000000, -0.0007841900000000, 0.0000777400000000 ] - [ 0.0005933800000000, -0.0000568200000000, 0.0001456300000000 ] - [ -0.0023013900000000, -0.0003386200000000, -0.0024747500000000 ] - [ -0.0017657900000000, -0.0021553500000000, 0.0022813700000000 ] - [ -0.0011914000000000, -0.0000066100000000, 0.0004661800000000 ] - [ -0.0010875400000000, -0.0002660300000000, 0.0000467500000000 ] - [ -0.0013809900000000, -0.0007457600000000, -0.0015893000000000 ] - [ 0.0005604800000000, 0.0016141900000000, 0.0023815400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0027306700000000, -0.0042901600000000, -0.0002010600000000 ] - [ 0.0021889100000000, -0.0026842300000000, 0.0011342300000000 ] - [ 0.0019114900000000, 0.0006650800000000, 0.0012420500000000 ] - [ 0.0004164000000000, -0.0001651000000000, -0.0001451500000000 ] - [ 0.0000189600000000, -0.0025276400000000, 0.0012507900000000 ] - [ 0.0012334500000000, -0.0025296000000000, -0.0014472300000000 ] - [ -0.0068069100000000, 0.0046428400000000, 0.0025593200000000 ] - [ -0.0007610100000000, -0.0000242200000000, -0.0005699200000000 ] - [ 0.0341860300000000, -0.1074369600000000, -0.0285881200000000 ] - [ 0.0004351500000000, -0.0013115000000000, 0.0000628300000000 ] - [ 0.0031767000000000, 0.0009197600000000, 0.0024386700000000 ] - [ -0.0022742800000000, 0.0009191900000000, -0.0018939800000000 ] - [ 0.0005678800000000, -0.0069927400000000, 0.0004357100000000 ] - [ -0.0014926400000000, -0.0069727800000000, 0.0005958300000000 ] - [ 0.0007444800000000, 0.0140270600000000, -0.0011554000000000 ] - [ 0.0000280700000000, -0.0004385200000000, 0.0002928900000000 ] - [ 0.0014548000000000, -0.0017703000000000, 0.0011325900000000 ] - [ 0.0046646400000000, -0.0015908800000000, -0.0086382800000000 ] - [ -0.0091075600000000, 0.0006831400000000, -0.0049794500000000 ] - [ -0.0000661500000000, -0.0007271100000000, 0.0012823000000000 ] - [ 0.0004901700000000, -0.0017944400000000, 0.0010479500000000 ] - [ 0.0003127600000000, -0.0020969300000000, 0.0011144300000000 ] - [ -0.0008593700000000, -0.0002332300000000, 0.0002026400000000 ] - [ -0.0005060400000000, 0.0003460900000000, -0.0001888800000000 ] - [ 0.0005157200000000, 0.0009613700000000, -0.0004093800000000 ] - [ 0.0001793600000000, 0.0002714600000000, -0.0001475100000000 ] - [ -0.0078463200000000, 0.0011929200000000, -0.0090674400000000 ] - [ -0.0015536500000000, -0.0008187900000000, -0.0002434800000000 ] - [ 0.0005753200000000, 0.0004303500000000, 0.0006096400000000 ] - [ -0.0005192800000000, 0.0004625600000000, -0.0004728100000000 ] - [ 0.0042196700000000, 0.0001330000000000, -0.0021520300000000 ] - [ 0.0006433100000000, -0.0002806200000000, -0.0000920300000000 ] - [ 0.0021464400000000, 0.0011613800000000, -0.0023870200000000 ] - [ -0.0034704100000000, 0.0009346600000000, 0.0030291900000000 ] - [ -0.0025998900000000, 0.0227356200000000, 0.0042561600000000 ] - [ 0.0000767500000000, -0.0008702800000000, 0.0001025700000000 ] - [ -0.0002704900000000, -0.0005867700000000, -0.0005659900000000 ] - [ 0.0005271500000000, 0.0001211600000000, 0.0001066300000000 ] - [ -0.0009720500000000, -0.0023457900000000, 0.0015564800000000 ] - [ -0.0008212000000000, -0.0019605900000000, 0.0009243900000000 ] - [ -0.0002264700000000, 0.0011659500000000, 0.0004175900000000 ] - [ -0.0003019900000000, 0.0010231300000000, 0.0004804100000000 ] - [ 0.0004333700000000, 0.0008279200000000, -0.0004213400000000 ] - [ -0.0002574700000000, 0.0006198300000000, 0.0005403800000000 ] - [ 0.0000508600000000, 0.0012012700000000, 0.0004083000000000 ] - [ 0.0003966600000000, 0.0010260800000000, 0.0003901700000000 ] - [ -0.0002952800000000, 0.0010039200000000, -0.0004927300000000 ] - [ -0.0003870300000000, 0.0004903100000000, 0.0000057100000000 ] - [ 0.0004107300000000, 0.0012467600000000, 0.0003109900000000 ] - [ -0.0000581300000000, 0.0012465900000000, 0.0002583700000000 ] - [ -0.0008334700000000, 0.0038932400000000, -0.0010044500000000 ] - [ -0.0004495800000000, 0.0010080900000000, -0.0001714500000000 ] - [ -0.0000262800000000, 0.0018709300000000, 0.0003643300000000 ] - [ -0.0001595000000000, 0.0010220700000000, 0.0002450300000000 ] - [ 0.0000834000000000, 0.0015231500000000, -0.0006759600000000 ] - [ 0.0011930300000000, 0.0015237200000000, 0.0003668000000000 ] - [ -0.0001865700000000, 0.0012305000000000, 0.0002166100000000 ] - [ -0.0000999600000000, 0.0006914500000000, 0.0002893400000000 ] - [ 0.0001065300000000, 0.0010553200000000, 0.0001119200000000 ] - [ 0.0001698900000000, 0.0007931100000000, 0.0004921700000000 ] - [ 0.0004128700000000, 0.0007961900000000, -0.0001747600000000 ] - [ 0.0002494000000000, 0.0009045700000000, -0.0003145100000000 ] - [ -0.0008260000000000, 0.0011643400000000, 0.0006647500000000 ] - [ -0.0004981100000000, 0.0006024300000000, 0.0006138300000000 ] - [ 0.0010264400000000, -0.0006072700000000, -0.0011329200000000 ] - [ 0.0041522600000000, 0.0038350000000000, -0.0001285100000000 ] - [ 0.0004982200000000, 0.0012166000000000, -0.0001304100000000 ] - [ 0.0002996300000000, 0.0008612400000000, -0.0000326100000000 ] - [ -0.0025089200000000, 0.0018563800000000, 0.0003857300000000 ] - [ -0.0003218300000000, -0.0003436400000000, -0.0007736900000000 ] - [ -0.0002727300000000, 0.0010334100000000, 0.0002011500000000 ] - [ -0.0006517300000000, 0.0013348900000000, -0.0002212900000000 ] - [ 0.0007349600000000, 0.0033654400000000, -0.0002632700000000 ] - [ 0.0001930900000000, 0.0009726400000000, 0.0001358700000000 ] - [ -0.0004415100000000, 0.0013325100000000, 0.0004498900000000 ] - [ 0.0003748100000000, 0.0013517000000000, -0.0004477100000000 ] - [ 0.0003169500000000, 0.0006609400000000, 0.0003844800000000 ] - [ 0.0013326000000000, 0.0013483500000000, 0.0010323000000000 ] - [ -0.0003838900000000, 0.0008801500000000, -0.0002533900000000 ] - [ -0.0003963400000000, 0.0006995200000000, -0.0001653700000000 ] - [ -0.0022052900000000, 0.0032646800000000, 0.0016916300000000 ] - [ -0.0017024900000000, 0.0003662800000000, -0.0013597500000000 ] - [ 0.0005220700000000, -0.0009411000000000, 0.0002298400000000 ] - [ 0.0001805700000000, -0.0001332800000000, -0.0007490400000000 ] - [ 0.0018652900000000, 0.0015364500000000, -0.0007592000000000 ] - [ 0.0028398800000000, 0.0047038000000000, 0.0008829800000000 ] - [ 0.0005392100000000, -0.0015395800000000, 0.0016377100000000 ] - [ -0.0002277700000000, -0.0006444500000000, -0.0001299600000000 ] - [ 0.0005495100000000, -0.0015439900000000, -0.0005053400000000 ] - [ 0.0004038700000000, -0.0012576800000000, -0.0008704600000000 ] - [ 0.0018480100000000, -0.0013804200000000, 0.0004054700000000 ] - [ 0.0004940500000000, 0.0001043500000000, -0.0006917900000000 ] - [ -0.0003674800000000, -0.0013843400000000, -0.0007236800000000 ] - [ -0.0002304000000000, -0.0010799500000000, -0.0005317300000000 ] - [ -0.0026856600000000, -0.0011657100000000, 0.0011401600000000 ] - [ -0.0003198700000000, -0.0003139600000000, -0.0003605800000000 ] - [ -0.0016709200000000, 0.0073746800000000, 0.0104034500000000 ] - [ -0.0007176900000000, 0.0029977400000000, -0.0005989200000000 ] - [ -0.0187808800000000, 0.0318097800000000, 0.0184095200000000 ] - [ 0.0002223600000000, 0.0025572800000000, -0.0001789900000000 ] - [ 0.0002178400000000, 0.0029909900000000, -0.0006800200000000 ] - [ -0.0025472800000000, 0.0018399800000000, 0.0013844400000000 ] - [ 0.0018257500000000, 0.0034052000000000, 0.0022120300000000 ] - [ 0.0010016500000000, 0.0030782500000000, -0.0021088600000000 ] - [ 0.0098068200000000, 0.0180930800000000, 0.0089189800000000 ] - [ 0.0005295700000000, 0.0031471600000000, 0.0009090400000000 ] - [ -0.0043389100000000, -0.0036606700000000, -0.0027461900000000 ] - [ -0.0009420600000000, -0.0014692700000000, 0.0012837400000000 ] - [ -0.0112146500000000, 0.0183645100000000, -0.0028666500000000 ] - [ 0.0001456100000000, 0.0037844000000000, -0.0005798700000000 ] - [ 0.0027362800000000, -0.0041375400000000, 0.0039005400000000 ] - [ 0.0008497100000000, -0.0016403800000000, -0.0016780300000000 ] - [ 0.0001631000000000, -0.0024096800000000, 0.0005396900000000 ] - [ -0.0002145400000000, -0.0016513700000000, -0.0003656300000000 ] - [ 0.0000037600000000, -0.0023300900000000, -0.0003937900000000 ] - [ 0.0001438600000000, -0.0016147000000000, 0.0002016400000000 ] - [ 0.0006818600000000, -0.0019326100000000, -0.0002113500000000 ] - [ 0.0006466300000000, -0.0015557400000000, 0.0000039900000000 ] - [ -0.0006796600000000, -0.0018244100000000, 0.0001245600000000 ] - [ -0.0005410400000000, -0.0017185100000000, -0.0003914600000000 ] - [ 0.0007688100000000, -0.0026451600000000, -0.0003022700000000 ] - [ 0.0008857700000000, -0.0018618000000000, 0.0004025800000000 ] - [ 0.0028813000000000, -0.0044058500000000, -0.0034433000000000 ] - [ -0.0011173900000000, -0.0016547400000000, 0.0018287100000000 ] - [ -0.0012346000000000, -0.0025622600000000, 0.0005674600000000 ] - [ -0.0009045000000000, -0.0017998200000000, -0.0000330900000000 ] - [ -0.0017455800000000, -0.0036905700000000, 0.0038596700000000 ] - [ 0.0007268800000000, -0.0013561400000000, -0.0016717200000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018728500000000, 0.0043876700000000, 0.0004265100000000 ] - [ -0.0030339100000000, 0.0028009100000000, -0.0009147400000000 ] - [ -0.0010743500000000, -0.0007889400000000, -0.0010215200000000 ] - [ 0.0004226900000000, 0.0000429500000000, 0.0003653600000000 ] - [ 0.0008246500000000, 0.0026398500000000, -0.0010262700000000 ] - [ -0.0003891400000000, 0.0026423100000000, 0.0016658600000000 ] - [ 0.0059578300000000, -0.0047509200000000, -0.0023305700000000 ] - [ -0.0000848700000000, -0.0000934700000000, 0.0007858400000000 ] - [ -0.0325825700000000, 0.1071266100000000, 0.0279500200000000 ] - [ 0.0002445100000000, 0.0011287600000000, 0.0000061800000000 ] - [ -0.0038632600000000, -0.0007557200000000, -0.0023758200000000 ] - [ 0.0016222900000000, -0.0007564100000000, 0.0019762000000000 ] - [ -0.0012640700000000, 0.0067818600000000, -0.0004612500000000 ] - [ 0.0008048800000000, 0.0068018300000000, -0.0004318000000000 ] - [ -0.0000977200000000, -0.0135405300000000, 0.0012400600000000 ] - [ 0.0006466200000000, 0.0006142100000000, -0.0002223100000000 ] - [ -0.0013863300000000, 0.0017766600000000, -0.0006860500000000 ] - [ -0.0045970600000000, 0.0015892300000000, 0.0090372300000000 ] - [ 0.0089860100000000, -0.0006832900000000, 0.0053947600000000 ] - [ 0.0000098800000000, 0.0007249300000000, -0.0008384100000000 ] - [ 0.0004133600000000, 0.0014951100000000, -0.0005662700000000 ] - [ 0.0005896100000000, 0.0017939300000000, -0.0006314600000000 ] - [ -0.0000451700000000, 0.0005313900000000, 0.0002792800000000 ] - [ -0.0004007300000000, -0.0000452200000000, 0.0006698900000000 ] - [ -0.0001892400000000, -0.0013564000000000, -0.0000494200000000 ] - [ 0.0001504800000000, -0.0006686100000000, -0.0003132400000000 ] - [ 0.0074971200000000, -0.0008064700000000, 0.0085847800000000 ] - [ 0.0012209800000000, 0.0012198000000000, -0.0002198300000000 ] - [ -0.0008971200000000, -0.0008267300000000, -0.0010606500000000 ] - [ 0.0001910200000000, -0.0008611700000000, 0.0000125600000000 ] - [ -0.0038915200000000, 0.0002620300000000, 0.0016859600000000 ] - [ -0.0003106700000000, 0.0006790600000000, -0.0003706700000000 ] - [ -0.0021000900000000, -0.0011456100000000, 0.0025138600000000 ] - [ 0.0034382800000000, -0.0009035900000000, -0.0028812600000000 ] - [ 0.0026388700000000, -0.0232939200000000, -0.0042202900000000 ] - [ -0.0000752000000000, 0.0008742700000000, 0.0000318200000000 ] - [ 0.0011724100000000, 0.0008840900000000, 0.0010467300000000 ] - [ 0.0003762600000000, 0.0001770200000000, 0.0003737800000000 ] - [ 0.0000645500000000, 0.0020414200000000, -0.0010679000000000 ] - [ -0.0000843000000000, 0.0016575000000000, -0.0004423100000000 ] - [ -0.0006192300000000, -0.0010466700000000, -0.0001956300000000 ] - [ -0.0005434200000000, -0.0009038400000000, -0.0002577700000000 ] - [ 0.0004135600000000, -0.0009390600000000, 0.0006391000000000 ] - [ 0.0011120000000000, -0.0007357200000000, -0.0003267900000000 ] - [ 0.0007945400000000, -0.0010817600000000, -0.0001846100000000 ] - [ 0.0004504600000000, -0.0009079800000000, -0.0001700100000000 ] - [ -0.0005516900000000, -0.0011151600000000, 0.0007094600000000 ] - [ -0.0004577800000000, -0.0006054000000000, 0.0002169000000000 ] - [ 0.0002634900000000, -0.0014246800000000, -0.0002400500000000 ] - [ 0.0007312700000000, -0.0014248600000000, -0.0001909500000000 ] - [ 0.0001619000000000, -0.0037402300000000, 0.0010833300000000 ] - [ -0.0002255300000000, -0.0008219400000000, 0.0002406000000000 ] - [ -0.0006472800000000, -0.0020493000000000, -0.0002952100000000 ] - [ -0.0005143200000000, -0.0012005200000000, -0.0001759900000000 ] - [ 0.0005954600000000, -0.0013422500000000, 0.0007505600000000 ] - [ -0.0005240900000000, -0.0013417000000000, -0.0003044300000000 ] - [ 0.0002519100000000, -0.0012317400000000, 0.0002151100000000 ] - [ 0.0001620000000000, -0.0006891500000000, 0.0001417700000000 ] - [ -0.0001697400000000, -0.0010554000000000, 0.0003196100000000 ] - [ -0.0002334700000000, -0.0007902200000000, -0.0000634700000000 ] - [ 0.0004912100000000, -0.0010929800000000, 0.0006567600000000 ] - [ 0.0006545600000000, -0.0012016400000000, 0.0007959400000000 ] - [ -0.0000827300000000, -0.0008567000000000, -0.0001793000000000 ] - [ -0.0004063100000000, -0.0003001000000000, -0.0001315200000000 ] - [ -0.0006981000000000, 0.0002150000000000, 0.0006788900000000 ] - [ -0.0037894900000000, -0.0042031600000000, -0.0003329700000000 ] - [ -0.0008257100000000, -0.0008172900000000, -0.0003307400000000 ] - [ -0.0006280700000000, -0.0004635100000000, -0.0004257900000000 ] - [ 0.0021550100000000, -0.0022212900000000, -0.0008353600000000 ] - [ -0.0000122100000000, -0.0000477500000000, 0.0003128600000000 ] - [ 0.0006009200000000, -0.0006353000000000, -0.0006588000000000 ] - [ 0.0009787200000000, -0.0009338400000000, -0.0002387400000000 ] - [ -0.0007321800000000, -0.0033406700000000, 0.0003871900000000 ] - [ -0.0001925200000000, -0.0009739000000000, -0.0000046600000000 ] - [ 0.0004400300000000, -0.0013313100000000, -0.0003155900000000 ] - [ -0.0003731300000000, -0.0013535700000000, 0.0005749700000000 ] - [ 0.0005867900000000, -0.0003593300000000, 0.0000978500000000 ] - [ -0.0004215300000000, -0.0010411700000000, -0.0005470700000000 ] - [ -0.0005190500000000, -0.0011769800000000, 0.0007348500000000 ] - [ -0.0005078500000000, -0.0009973600000000, 0.0006476200000000 ] - [ 0.0018275000000000, -0.0032876700000000, -0.0025313500000000 ] - [ 0.0013312300000000, -0.0003856600000000, 0.0005145200000000 ] - [ -0.0001515500000000, 0.0009667800000000, -0.0010778100000000 ] - [ 0.0001869000000000, 0.0001616200000000, -0.0001000600000000 ] - [ -0.0014884600000000, -0.0015584500000000, -0.0000908100000000 ] - [ -0.0024559800000000, -0.0047123200000000, -0.0017235400000000 ] - [ -0.0009088800000000, 0.0015697700000000, -0.0024873900000000 ] - [ -0.0001396400000000, 0.0006667600000000, -0.0007140600000000 ] - [ -0.0009159800000000, 0.0015188200000000, -0.0003394600000000 ] - [ -0.0007714400000000, 0.0012334900000000, 0.0000238000000000 ] - [ -0.0014625100000000, 0.0013949100000000, -0.0012385900000000 ] - [ -0.0001256500000000, -0.0000878900000000, -0.0001480900000000 ] - [ 0.0007343200000000, 0.0013591700000000, -0.0001223000000000 ] - [ 0.0005981500000000, 0.0010575200000000, -0.0003129400000000 ] - [ 0.0022995400000000, 0.0011800600000000, -0.0019671700000000 ] - [ -0.0000483100000000, 0.0003377100000000, -0.0004856100000000 ] - [ 0.0011570000000000, -0.0072069100000000, -0.0105946400000000 ] - [ 0.0001173500000000, -0.0029722300000000, 0.0005006900000000 ] - [ 0.0183722900000000, -0.0307864300000000, -0.0174827700000000 ] - [ 0.0003796200000000, -0.0025414400000000, 0.0000711100000000 ] - [ 0.0006882400000000, -0.0029851200000000, 0.0004944600000000 ] - [ 0.0034556300000000, -0.0018347300000000, -0.0015701600000000 ] - [ -0.0027443100000000, -0.0034010700000000, -0.0024034600000000 ] - [ -0.0019021700000000, -0.0030752300000000, 0.0019143800000000 ] - [ -0.0085749000000000, -0.0184926800000000, -0.0092172800000000 ] - [ 0.0011978600000000, -0.0030744700000000, -0.0005077700000000 ] - [ 0.0025707900000000, 0.0035654500000000, 0.0031129300000000 ] - [ -0.0008038900000000, 0.0013916800000000, -0.0008885900000000 ] - [ 0.0100693900000000, -0.0186711500000000, 0.0038240200000000 ] - [ -0.0018724500000000, -0.0037143200000000, 0.0009614200000000 ] - [ -0.0009731600000000, 0.0040444400000000, -0.0034717600000000 ] - [ 0.0008948100000000, 0.0015579000000000, 0.0020658000000000 ] - [ -0.0007884300000000, 0.0024095100000000, -0.0006443500000000 ] - [ -0.0004039500000000, 0.0016494600000000, 0.0002711500000000 ] - [ 0.0006208500000000, 0.0023297000000000, 0.0003007400000000 ] - [ 0.0004761100000000, 0.0016123600000000, -0.0003034600000000 ] - [ 0.0002156100000000, 0.0019282700000000, 0.0000223900000000 ] - [ 0.0002565500000000, 0.0015512800000000, -0.0001916200000000 ] - [ -0.0002216500000000, 0.0018195500000000, -0.0003104900000000 ] - [ -0.0003612200000000, 0.0017126500000000, 0.0002018500000000 ] - [ 0.0009832800000000, 0.0027271000000000, 0.0006917500000000 ] - [ 0.0008637000000000, 0.0019465700000000, -0.0000064000000000 ] - [ -0.0046599000000000, 0.0043254400000000, 0.0038661900000000 ] - [ -0.0006361500000000, 0.0015585300000000, -0.0014356800000000 ] - [ -0.0005181400000000, 0.0026453000000000, -0.0001663600000000 ] - [ -0.0008453300000000, 0.0018845100000000, 0.0004241900000000 ] - [ 0.0035081700000000, 0.0036078300000000, -0.0035011600000000 ] - [ 0.0010229500000000, 0.0012576700000000, 0.0020611400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0019720000000000, -0.0019939600000000, 0.0001935100000000 ] - [ 0.0020377300000000, -0.0013453100000000, 0.0017914700000000 ] - [ -0.0020020200000000, -0.0016948400000000, -0.0017380300000000 ] - [ 0.0010650300000000, -0.0000209100000000, 0.0012814200000000 ] - [ 0.0004053100000000, 0.0007005200000000, -0.0019117200000000 ] - [ -0.0001400000000000, 0.0009549000000000, 0.0019613500000000 ] - [ -0.0068856800000000, 0.0047811100000000, 0.0024239500000000 ] - [ -0.0002957000000000, -0.0005472400000000, 0.0001101400000000 ] - [ -0.0161588100000000, -0.0281486300000000, -0.0991882600000000 ] - [ 0.0006537000000000, -0.0000606000000000, 0.0054057400000000 ] - [ 0.0022988900000000, 0.0020183100000000, 0.0015872100000000 ] - [ 0.0032909000000000, -0.0023198000000000, 0.0016036900000000 ] - [ 0.0027841500000000, 0.0004267800000000, 0.0189398200000000 ] - [ -0.0029208800000000, 0.0003423200000000, 0.0184969200000000 ] - [ 0.0032682200000000, 0.0012442300000000, -0.0064805700000000 ] - [ -0.0004148400000000, -0.0001641200000000, 0.0017819400000000 ] - [ 0.0023477100000000, 0.0010500800000000, 0.0002333800000000 ] - [ -0.0041122900000000, 0.0005989400000000, 0.0070834600000000 ] - [ 0.0054432600000000, -0.0048382400000000, -0.0034932500000000 ] - [ 0.0006238200000000, 0.0000379300000000, 0.0026269200000000 ] - [ 0.0003825200000000, -0.0001765700000000, -0.0004612900000000 ] - [ 0.0009508200000000, -0.0005776300000000, 0.0020109700000000 ] - [ -0.0007571800000000, 0.0002810900000000, 0.0004198200000000 ] - [ -0.0008311100000000, -0.0000749800000000, 0.0003594100000000 ] - [ 0.0010892600000000, 0.0004032900000000, -0.0011791700000000 ] - [ -0.0001917400000000, -0.0001188600000000, 0.0002199900000000 ] - [ 0.0046130800000000, -0.0005150800000000, 0.0059348100000000 ] - [ -0.0010075000000000, 0.0004759400000000, -0.0006704100000000 ] - [ -0.0000496200000000, 0.0000594100000000, -0.0001350400000000 ] - [ 0.0000469400000000, -0.0006253500000000, -0.0001059200000000 ] - [ 0.0008665200000000, -0.0008819800000000, -0.0036360100000000 ] - [ -0.0004884300000000, -0.0000217400000000, 0.0013410100000000 ] - [ -0.0026215300000000, -0.0025472900000000, 0.0014983200000000 ] - [ -0.0044311900000000, 0.0033417700000000, 0.0027135300000000 ] - [ -0.0009802900000000, 0.0047151800000000, -0.0054142300000000 ] - [ 0.0009206500000000, -0.0002061600000000, 0.0023124400000000 ] - [ 0.0000335200000000, -0.0009382300000000, -0.0013778900000000 ] - [ 0.0002634200000000, 0.0001671800000000, 0.0008727600000000 ] - [ -0.0000810800000000, 0.0003253100000000, -0.0001440900000000 ] - [ -0.0003991800000000, 0.0001392800000000, -0.0000957600000000 ] - [ -0.0003972400000000, 0.0002646700000000, 0.0000135200000000 ] - [ -0.0004162300000000, 0.0004028000000000, 0.0004296500000000 ] - [ 0.0004084900000000, -0.0006371400000000, 0.0005257900000000 ] - [ 0.0004014900000000, 0.0001236900000000, 0.0001099200000000 ] - [ 0.0003261300000000, 0.0002662700000000, 0.0001599400000000 ] - [ 0.0003774800000000, 0.0000745900000000, 0.0000745600000000 ] - [ -0.0006219400000000, 0.0009257200000000, -0.0011120200000000 ] - [ -0.0001416800000000, -0.0001171300000000, 0.0005289500000000 ] - [ 0.0003797800000000, 0.0001344400000000, 0.0001539300000000 ] - [ 0.0001983400000000, 0.0001851100000000, 0.0001549200000000 ] - [ -0.0001772800000000, 0.0011383100000000, -0.0006400700000000 ] - [ -0.0011604700000000, 0.0002947700000000, 0.0007790600000000 ] - [ -0.0002694600000000, 0.0002391800000000, -0.0002462700000000 ] - [ -0.0003541800000000, 0.0001204100000000, 0.0002231100000000 ] - [ -0.0000141800000000, -0.0002461700000000, -0.0001549500000000 ] - [ 0.0001854100000000, 0.0008027800000000, -0.0001532100000000 ] - [ 0.0000109500000000, 0.0001233300000000, 0.0000202000000000 ] - [ -0.0000773400000000, -0.0000328700000000, 0.0004788400000000 ] - [ -0.0000646400000000, 0.0001498400000000, 0.0001384200000000 ] - [ -0.0000093200000000, 0.0004009500000000, 0.0003309500000000 ] - [ 0.0004133400000000, 0.0001205900000000, 0.0001173900000000 ] - [ 0.0004661800000000, 0.0001082400000000, 0.0000373900000000 ] - [ 0.0006682800000000, -0.0005479800000000, -0.0005910800000000 ] - [ -0.0005500200000000, 0.0003842400000000, 0.0006054100000000 ] - [ -0.0001511300000000, -0.0007428900000000, -0.0004432300000000 ] - [ 0.0063892100000000, 0.0061258600000000, -0.0000293000000000 ] - [ -0.0000218500000000, 0.0003157500000000, -0.0004618900000000 ] - [ -0.0002215800000000, 0.0001054100000000, -0.0000405600000000 ] - [ 0.0027648200000000, -0.0039936900000000, -0.0017555900000000 ] - [ -0.0006749100000000, 0.0003834200000000, 0.0006016500000000 ] - [ -0.0000049800000000, 0.0006203200000000, -0.0000288600000000 ] - [ 0.0001209300000000, 0.0003703500000000, -0.0002627400000000 ] - [ -0.0002012800000000, 0.0005607800000000, -0.0003002500000000 ] - [ 0.0005338600000000, 0.0002032600000000, 0.0006809800000000 ] - [ -0.0000737000000000, 0.0006274900000000, 0.0000561400000000 ] - [ 0.0003073600000000, -0.0003035200000000, -0.0000689300000000 ] - [ 0.0005842500000000, 0.0000366100000000, 0.0004227100000000 ] - [ 0.0018719000000000, 0.0013471400000000, 0.0007891800000000 ] - [ -0.0004125300000000, 0.0000653000000000, 0.0000343000000000 ] - [ -0.0004663700000000, -0.0001823100000000, 0.0004252300000000 ] - [ -0.0003349300000000, 0.0013955600000000, 0.0011662100000000 ] - [ -0.0016605900000000, -0.0006549100000000, -0.0026689900000000 ] - [ 0.0005659300000000, 0.0005502200000000, -0.0007469200000000 ] - [ 0.0003872800000000, -0.0002672800000000, -0.0008716300000000 ] - [ 0.0002468800000000, 0.0001535000000000, 0.0008627100000000 ] - [ -0.0013800600000000, -0.0024689600000000, -0.0020991700000000 ] - [ 0.0007627900000000, -0.0013500500000000, 0.0026895800000000 ] - [ -0.0000590500000000, 0.0003287000000000, -0.0009548900000000 ] - [ 0.0000251800000000, -0.0004014700000000, -0.0001932600000000 ] - [ 0.0000569900000000, -0.0004743600000000, -0.0008297200000000 ] - [ -0.0019892000000000, 0.0014755000000000, -0.0012862500000000 ] - [ 0.0001398300000000, 0.0000101600000000, -0.0007440600000000 ] - [ 0.0002299300000000, -0.0002031700000000, -0.0001946100000000 ] - [ 0.0002407000000000, 0.0000557700000000, -0.0005788100000000 ] - [ -0.0039038900000000, -0.0017433500000000, 0.0029495600000000 ] - [ -0.0002127600000000, 0.0001798000000000, -0.0010816900000000 ] - [ 0.0025211500000000, 0.0053295300000000, -0.0028535500000000 ] - [ -0.0029141600000000, -0.0028344900000000, -0.0046939000000000 ] - [ -0.0171148700000000, 0.0189995300000000, 0.0296450000000000 ] - [ -0.0017817000000000, 0.0020961600000000, -0.0051132100000000 ] - [ -0.0003949800000000, -0.0006460900000000, 0.0022005900000000 ] - [ 0.0030539700000000, 0.0001625500000000, -0.0021907100000000 ] - [ -0.0006828300000000, 0.0007427500000000, 0.0011174700000000 ] - [ 0.0004744900000000, 0.0012816100000000, -0.0026009000000000 ] - [ 0.0111658000000000, 0.0059038900000000, 0.0229871400000000 ] - [ 0.0040488800000000, 0.0032917900000000, -0.0054367400000000 ] - [ -0.0019497900000000, -0.0017020800000000, 0.0014582100000000 ] - [ -0.0010850400000000, 0.0013072300000000, -0.0014297700000000 ] - [ 0.0089381600000000, -0.0050309000000000, 0.0165257100000000 ] - [ 0.0018760800000000, -0.0028960100000000, -0.0055015400000000 ] - [ 0.0005828400000000, 0.0002793500000000, 0.0029205300000000 ] - [ 0.0008291400000000, -0.0016269900000000, -0.0020384400000000 ] - [ 0.0000714800000000, -0.0001346700000000, 0.0004744200000000 ] - [ -0.0001458800000000, -0.0003906400000000, -0.0004368500000000 ] - [ 0.0004366200000000, -0.0008258900000000, 0.0001551800000000 ] - [ 0.0004412200000000, -0.0001542300000000, -0.0003396500000000 ] - [ 0.0004294500000000, -0.0001108200000000, 0.0003994600000000 ] - [ 0.0002550900000000, 0.0000702500000000, -0.0005559900000000 ] - [ -0.0007923300000000, -0.0004821300000000, 0.0004178000000000 ] - [ -0.0004522300000000, -0.0007783000000000, -0.0006710200000000 ] - [ 0.0006665600000000, -0.0007688300000000, 0.0003302500000000 ] - [ 0.0007884200000000, -0.0002306100000000, -0.0000720100000000 ] - [ 0.0011879400000000, -0.0015394800000000, 0.0018723200000000 ] - [ -0.0004717600000000, 0.0013415900000000, -0.0018143900000000 ] - [ -0.0010384800000000, -0.0000734200000000, 0.0006136400000000 ] - [ -0.0009106200000000, -0.0003216500000000, -0.0001384500000000 ] - [ 0.0010602800000000, 0.0007065700000000, 0.0031099400000000 ] - [ 0.0012217700000000, -0.0020152700000000, -0.0025341400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011296000000000, 0.0021197500000000, 0.0000275300000000 ] - [ -0.0028823400000000, 0.0014689600000000, -0.0015664700000000 ] - [ 0.0028571100000000, 0.0015851700000000, 0.0019650900000000 ] - [ -0.0002098400000000, -0.0000887900000000, -0.0010558400000000 ] - [ 0.0004431800000000, -0.0005806200000000, 0.0021377100000000 ] - [ 0.0009950800000000, -0.0008451800000000, -0.0017484600000000 ] - [ 0.0060541700000000, -0.0049116400000000, -0.0021936100000000 ] - [ -0.0005528500000000, 0.0004339100000000, 0.0001174100000000 ] - [ 0.0174619100000000, 0.0283898700000000, 0.0993199500000000 ] - [ 0.0000092800000000, -0.0001174600000000, -0.0053401800000000 ] - [ -0.0030030500000000, -0.0018516200000000, -0.0015413000000000 ] - [ -0.0039584000000000, 0.0024948900000000, -0.0015249300000000 ] - [ -0.0033872600000000, -0.0006012300000000, -0.0184377600000000 ] - [ 0.0022835900000000, -0.0005555000000000, -0.0188810800000000 ] - [ -0.0025789100000000, -0.0011510800000000, 0.0065460200000000 ] - [ 0.0010918100000000, 0.0003512100000000, -0.0017165600000000 ] - [ -0.0022737300000000, -0.0010483400000000, 0.0001933100000000 ] - [ 0.0041642100000000, -0.0005986800000000, -0.0066379100000000 ] - [ -0.0054930600000000, 0.0048322600000000, 0.0039458500000000 ] - [ -0.0006962300000000, -0.0000369000000000, -0.0022100000000000 ] - [ 0.0005232300000000, -0.0001224600000000, 0.0009430900000000 ] - [ -0.0000536200000000, 0.0002790700000000, -0.0015355300000000 ] - [ -0.0001459000000000, 0.0000196700000000, 0.0000613000000000 ] - [ -0.0000718900000000, 0.0003730100000000, 0.0001222300000000 ] - [ -0.0007621400000000, -0.0007980800000000, 0.0007182800000000 ] - [ 0.0005216900000000, -0.0002775700000000, -0.0006808000000000 ] - [ -0.0050024500000000, 0.0009216200000000, -0.0064602900000000 ] - [ 0.0006848800000000, -0.0000817800000000, 0.0002152500000000 ] - [ -0.0002843000000000, -0.0004567100000000, -0.0003306300000000 ] - [ -0.0003743200000000, 0.0002295600000000, -0.0003534600000000 ] - [ -0.0005283900000000, 0.0012890000000000, 0.0031935800000000 ] - [ 0.0008097200000000, 0.0004180600000000, -0.0017968500000000 ] - [ 0.0026641500000000, 0.0025557900000000, -0.0013808900000000 ] - [ 0.0044238000000000, -0.0033420200000000, -0.0025620500000000 ] - [ 0.0009459700000000, -0.0046378800000000, 0.0056198900000000 ] - [ -0.0009232200000000, 0.0001959300000000, -0.0021858000000000 ] - [ 0.0008705600000000, 0.0012407900000000, 0.0018615300000000 ] - [ 0.0006397900000000, 0.0001320800000000, -0.0003917600000000 ] - [ -0.0008268100000000, -0.0006330600000000, 0.0006344400000000 ] - [ -0.0005044500000000, -0.0004360700000000, 0.0005788500000000 ] - [ -0.0004481900000000, -0.0001482600000000, 0.0002076400000000 ] - [ -0.0004294400000000, -0.0002861900000000, -0.0002085400000000 ] - [ 0.0004386500000000, 0.0005222200000000, -0.0003054600000000 ] - [ 0.0004409500000000, -0.0002409100000000, 0.0001160100000000 ] - [ 0.0005184400000000, -0.0001485600000000, 0.0000611700000000 ] - [ 0.0004686700000000, 0.0000423600000000, 0.0001473100000000 ] - [ -0.0002224900000000, -0.0010472000000000, 0.0013394100000000 ] - [ -0.0007047200000000, -0.0000009900000000, -0.0003067700000000 ] - [ 0.0002942100000000, -0.0003149000000000, -0.0000863900000000 ] - [ 0.0004765100000000, -0.0003659900000000, -0.0000854100000000 ] - [ -0.0004984600000000, -0.0009492000000000, 0.0007041500000000 ] - [ 0.0004904400000000, -0.0001170700000000, -0.0007115000000000 ] - [ -0.0004039100000000, -0.0004203700000000, 0.0003150600000000 ] - [ -0.0003192500000000, -0.0003006300000000, -0.0001542900000000 ] - [ 0.0006876000000000, 0.0004253500000000, 0.0002240100000000 ] - [ 0.0004927500000000, -0.0006237800000000, 0.0002258300000000 ] - [ 0.0000497900000000, -0.0001217800000000, 0.0004113300000000 ] - [ 0.0001403600000000, 0.0000324400000000, -0.0000473200000000 ] - [ 0.0000032400000000, -0.0001499600000000, 0.0002928400000000 ] - [ -0.0000518500000000, -0.0004024200000000, 0.0001018700000000 ] - [ 0.0004901300000000, -0.0004199500000000, 0.0003646500000000 ] - [ 0.0004386800000000, -0.0004089800000000, 0.0004466900000000 ] - [ -0.0015755000000000, 0.0008494600000000, 0.0010757700000000 ] - [ -0.0003523200000000, -0.0000866400000000, -0.0001248800000000 ] - [ 0.0004758900000000, 0.0003397500000000, -0.0000195500000000 ] - [ -0.0060877400000000, -0.0065565500000000, -0.0004413500000000 ] - [ -0.0003094300000000, 0.0000802300000000, 0.0000021900000000 ] - [ -0.0001060000000000, 0.0002935400000000, -0.0004188000000000 ] - [ -0.0030933900000000, 0.0035984100000000, 0.0013002800000000 ] - [ 0.0003567000000000, -0.0007904200000000, -0.0010657700000000 ] - [ 0.0003342400000000, -0.0002222300000000, -0.0004319300000000 ] - [ 0.0002099700000000, 0.0000254300000000, -0.0001963900000000 ] - [ 0.0001983300000000, -0.0005755000000000, 0.0004335600000000 ] - [ -0.0005340600000000, -0.0002018400000000, -0.0005520400000000 ] - [ 0.0000759500000000, -0.0006289100000000, 0.0000708800000000 ] - [ -0.0003112600000000, 0.0003030600000000, 0.0002022800000000 ] - [ 0.0003175100000000, 0.0002619100000000, 0.0000569400000000 ] - [ -0.0009739600000000, -0.0010531500000000, -0.0003099200000000 ] - [ -0.0004914600000000, -0.0003646500000000, 0.0004479700000000 ] - [ -0.0004376100000000, -0.0001170000000000, 0.0000573900000000 ] - [ -0.0000367100000000, -0.0014181300000000, -0.0020083800000000 ] - [ 0.0013018700000000, 0.0006216100000000, 0.0018285800000000 ] - [ -0.0001977400000000, -0.0005280200000000, -0.0000965400000000 ] - [ -0.0000179000000000, 0.0002857600000000, 0.0000305600000000 ] - [ 0.0001226700000000, -0.0001824700000000, -0.0017132700000000 ] - [ 0.0017672500000000, 0.0024779700000000, 0.0012654200000000 ] - [ -0.0011324900000000, 0.0013747700000000, -0.0035440300000000 ] - [ -0.0003107200000000, -0.0003062000000000, 0.0001093300000000 ] - [ -0.0003945800000000, 0.0003797800000000, -0.0006521200000000 ] - [ -0.0004252300000000, 0.0004523000000000, -0.0000147700000000 ] - [ 0.0023627000000000, -0.0014596000000000, 0.0004398800000000 ] - [ 0.0002270400000000, 0.0000157200000000, -0.0001039300000000 ] - [ 0.0001394900000000, 0.0001810200000000, -0.0006506200000000 ] - [ 0.0001271800000000, -0.0000792900000000, -0.0002675600000000 ] - [ 0.0035452500000000, 0.0017729000000000, -0.0038049000000000 ] - [ -0.0001503900000000, -0.0001552900000000, 0.0002355100000000 ] - [ -0.0030491600000000, -0.0052418400000000, 0.0025967200000000 ] - [ 0.0022782800000000, 0.0027962000000000, 0.0046052600000000 ] - [ 0.0170258900000000, -0.0181334500000000, -0.0292863100000000 ] - [ 0.0024238700000000, -0.0021231700000000, 0.0050372400000000 ] - [ 0.0012971800000000, 0.0006528600000000, -0.0023911000000000 ] - [ -0.0021436700000000, -0.0001589500000000, 0.0020026300000000 ] - [ -0.0002369000000000, -0.0007466500000000, -0.0013099700000000 ] - [ -0.0013739400000000, -0.0012840100000000, 0.0024203100000000 ] - [ -0.0101096900000000, -0.0066185900000000, -0.0234326000000000 ] - [ -0.0022701700000000, -0.0031751700000000, 0.0058281500000000 ] - [ 0.0002187900000000, 0.0016274900000000, -0.0010504100000000 ] - [ -0.0006639800000000, -0.0013979000000000, 0.0018209600000000 ] - [ -0.0101040200000000, 0.0045715300000000, -0.0157068100000000 ] - [ -0.0036544100000000, 0.0030301700000000, 0.0059117600000000 ] - [ 0.0011577200000000, -0.0003544700000000, -0.0025443300000000 ] - [ 0.0009189800000000, 0.0015396300000000, 0.0024413100000000 ] - [ -0.0006888600000000, 0.0001329500000000, -0.0005704600000000 ] - [ -0.0004740200000000, 0.0003914900000000, 0.0003360400000000 ] - [ 0.0001796200000000, 0.0008269800000000, -0.0002571400000000 ] - [ 0.0001778100000000, 0.0001552000000000, 0.0002420500000000 ] - [ 0.0004760400000000, 0.0001107800000000, -0.0005887900000000 ] - [ 0.0006492400000000, -0.0000698200000000, 0.0003701400000000 ] - [ -0.0001103700000000, 0.0004845600000000, -0.0006065500000000 ] - [ -0.0004508600000000, 0.0007813900000000, 0.0004839800000000 ] - [ 0.0010809100000000, 0.0008571300000000, 0.0000680400000000 ] - [ 0.0009612300000000, 0.0003168700000000, 0.0004648900000000 ] - [ -0.0029232100000000, 0.0014450300000000, -0.0014968700000000 ] - [ -0.0012875900000000, -0.0014284900000000, 0.0022191300000000 ] - [ -0.0007076800000000, 0.0001615000000000, -0.0002237300000000 ] - [ -0.0008389300000000, 0.0004075900000000, 0.0005351400000000 ] - [ 0.0006839500000000, -0.0007981900000000, -0.0027096000000000 ] - [ 0.0005217000000000, 0.0019404700000000, 0.0029296900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016836600000000, 0.0006689600000000, 0.0010046900000000 ] - [ 0.0005783400000000, -0.0004144500000000, -0.0006741500000000 ] - [ -0.0015415200000000, 0.0058779400000000, -0.0053802800000000 ] - [ -0.0024843000000000, -0.0019143300000000, 0.0017352000000000 ] - [ -0.0015415200000000, -0.0058779400000000, -0.0053802800000000 ] - [ -0.0024843000000000, 0.0019143300000000, 0.0017352000000000 ] - [ 0.0016836600000000, -0.0006689600000000, 0.0010046900000000 ] - [ 0.0005783400000000, 0.0004144500000000, -0.0006741500000000 ] - [ 0.0020970000000000, 0.0013217800000000, 0.0023423800000000 ] - [ 0.0046916800000000, 0.0045683900000000, -0.0041242700000000 ] - [ 0.0118991800000000, -0.0088962700000000, -0.0053697900000000 ] - [ -0.0006183800000000, 0.0000503200000000, -0.0006282900000000 ] - [ 0.0118991800000000, 0.0088962700000000, -0.0053697900000000 ] - [ -0.0006183800000000, -0.0000503200000000, -0.0006282900000000 ] - [ 0.0020970000000000, -0.0013217800000000, 0.0023423800000000 ] - [ 0.0046916800000000, -0.0045683900000000, -0.0041242700000000 ] - [ -0.1665708800000000, 0.0000000000000000, 0.0765884200000000 ] - [ -0.0016818700000000, 0.0000000000000000, 0.0001910100000000 ] - [ 0.0026144900000000, 0.0000000000000000, 0.0018870800000000 ] - [ 0.0026161000000000, 0.0000000000000000, 0.0012160500000000 ] - [ 0.0058070900000000, -0.0065448500000000, -0.0007989600000000 ] - [ 0.0009958700000000, -0.0007166600000000, 0.0011755300000000 ] - [ 0.0021229200000000, 0.0075420200000000, 0.0066742200000000 ] - [ 0.0000132300000000, -0.0000279400000000, -0.0009259100000000 ] - [ 0.0027380300000000, 0.0007672000000000, -0.0007882500000000 ] - [ 0.0021095000000000, -0.0004234900000000, -0.0018524400000000 ] - [ -0.0026986700000000, -0.0006359800000000, -0.0012588600000000 ] - [ -0.0018475300000000, -0.0008893000000000, -0.0020623700000000 ] - [ -0.0026986700000000, 0.0006359800000000, -0.0012588600000000 ] - [ -0.0018475300000000, 0.0008893000000000, -0.0020623700000000 ] - [ 0.0027380300000000, -0.0007672000000000, -0.0007882500000000 ] - [ 0.0021095000000000, 0.0004234900000000, -0.0018524400000000 ] - [ 0.0008688300000000, 0.0018623900000000, -0.0004827500000000 ] - [ -0.0001902600000000, 0.0001697300000000, 0.0000248700000000 ] - [ 0.0011997000000000, 0.0010307600000000, 0.0013762100000000 ] - [ -0.0010271800000000, 0.0011304600000000, -0.0003772400000000 ] - [ 0.0058070900000000, 0.0065448500000000, -0.0007989600000000 ] - [ 0.0009958700000000, 0.0007166600000000, 0.0011755300000000 ] - [ 0.0021229200000000, -0.0075420200000000, 0.0066742200000000 ] - [ 0.0000132300000000, 0.0000279400000000, -0.0009259100000000 ] - [ -0.0001672300000000, 0.0002268200000000, 0.0002242400000000 ] - [ -0.0002601900000000, 0.0000570500000000, 0.0000753500000000 ] - [ 0.0001920400000000, -0.0001480900000000, 0.0001266300000000 ] - [ 0.0002699400000000, -0.0002536800000000, 0.0002155900000000 ] - [ 0.0001920400000000, 0.0001480900000000, 0.0001266300000000 ] - [ 0.0002699400000000, 0.0002536800000000, 0.0002155900000000 ] - [ -0.0001672300000000, -0.0002268200000000, 0.0002242400000000 ] - [ -0.0002601900000000, -0.0000570500000000, 0.0000753500000000 ] - [ 0.0003615100000000, -0.0003100900000000, 0.0000152400000000 ] - [ 0.0002543500000000, -0.0002215700000000, -0.0000743500000000 ] - [ -0.0004409600000000, 0.0002288200000000, 0.0000680400000000 ] - [ -0.0004285400000000, 0.0002925100000000, 0.0000122100000000 ] - [ -0.0004409600000000, -0.0002288200000000, 0.0000680400000000 ] - [ -0.0004285400000000, -0.0002925100000000, 0.0000122100000000 ] - [ 0.0003615100000000, 0.0003100900000000, 0.0000152400000000 ] - [ 0.0002543500000000, 0.0002215700000000, -0.0000743500000000 ] - [ -0.0001415000000000, 0.0000000000000000, 0.0003138900000000 ] - [ -0.0001412500000000, 0.0000000000000000, 0.0002294100000000 ] - [ 0.0001112700000000, 0.0000000000000000, 0.0002704000000000 ] - [ 0.0001520900000000, 0.0000000000000000, 0.0002547800000000 ] - [ 0.0006768300000000, -0.0002087000000000, 0.0003578500000000 ] - [ 0.0006037000000000, 0.0000001900000000, 0.0001572600000000 ] - [ -0.0006832800000000, 0.0001278200000000, 0.0002948700000000 ] - [ -0.0004375900000000, -0.0000525700000000, 0.0001190700000000 ] - [ 0.0013102500000000, 0.0002367700000000, 0.0001000800000000 ] - [ 0.0007616900000000, -0.0000345700000000, -0.0004910100000000 ] - [ -0.0014949500000000, -0.0004048800000000, -0.0000837100000000 ] - [ -0.0009364300000000, 0.0004872400000000, -0.0001523800000000 ] - [ -0.0014949500000000, 0.0004048800000000, -0.0000837100000000 ] - [ -0.0009364300000000, -0.0004872400000000, -0.0001523800000000 ] - [ 0.0013102500000000, -0.0002367700000000, 0.0001000800000000 ] - [ 0.0007616900000000, 0.0000345700000000, -0.0004910100000000 ] - [ 0.0011997000000000, -0.0010307600000000, 0.0013762100000000 ] - [ -0.0010271800000000, -0.0011304600000000, -0.0003772400000000 ] - [ 0.0008688300000000, -0.0018623900000000, -0.0004827500000000 ] - [ -0.0001902600000000, -0.0001697300000000, 0.0000248700000000 ] - [ 0.0006768300000000, 0.0002087000000000, 0.0003578500000000 ] - [ 0.0006037000000000, -0.0000001900000000, 0.0001572600000000 ] - [ -0.0006832800000000, -0.0001278200000000, 0.0002948700000000 ] - [ -0.0004375900000000, 0.0000525700000000, 0.0001190700000000 ] - [ -0.0048668100000000, 0.0034158200000000, -0.0037052400000000 ] - [ -0.0016104500000000, 0.0012627700000000, -0.0000997100000000 ] - [ -0.0005794100000000, -0.0035439500000000, 0.0027146700000000 ] - [ 0.0043140100000000, -0.0028330300000000, -0.0043529100000000 ] - [ -0.0005794100000000, 0.0035439500000000, 0.0027146700000000 ] - [ 0.0043140100000000, 0.0028330300000000, -0.0043529100000000 ] - [ -0.0048668100000000, -0.0034158200000000, -0.0037052400000000 ] - [ -0.0016104500000000, -0.0012627700000000, -0.0000997100000000 ] - [ -0.0005871000000000, -0.0004490700000000, -0.0000669800000000 ] - [ -0.0007475300000000, 0.0000036800000000, -0.0003716000000000 ] - [ 0.0007337200000000, 0.0004267700000000, -0.0000661300000000 ] - [ 0.0000488200000000, 0.0006673500000000, -0.0004254900000000 ] - [ 0.0007337200000000, -0.0004267700000000, -0.0000661300000000 ] - [ 0.0000488200000000, -0.0006673500000000, -0.0004254900000000 ] - [ -0.0005871000000000, 0.0004490700000000, -0.0000669800000000 ] - [ -0.0007475300000000, -0.0000036800000000, -0.0003716000000000 ] - [ 0.0027892000000000, 0.0000000000000000, -0.0022206100000000 ] - [ 0.0074527000000000, 0.0000000000000000, -0.0078970500000000 ] - [ -0.0079163700000000, 0.0000000000000000, -0.0038833300000000 ] - [ -0.0025344100000000, 0.0000000000000000, 0.0020692900000000 ] - [ 0.1253066900000000, 0.0000000000000000, -0.0420264000000000 ] - [ 0.0018917700000000, 0.0000000000000000, 0.0000107100000000 ] - [ -0.0046976600000000, 0.0000000000000000, 0.0039708200000000 ] - [ -0.0041774000000000, 0.0000000000000000, -0.0029833100000000 ] - [ -0.0011266900000000, -0.0008246900000000, -0.0002784800000000 ] - [ -0.0031168000000000, -0.0040817600000000, 0.0021913900000000 ] - [ 0.0010930200000000, 0.0095659800000000, -0.0027314600000000 ] - [ 0.0021407400000000, 0.0018382300000000, 0.0024264800000000 ] - [ 0.0010930200000000, -0.0095659800000000, -0.0027314600000000 ] - [ 0.0021407400000000, -0.0018382300000000, 0.0024264800000000 ] - [ -0.0011266900000000, 0.0008246900000000, -0.0002784800000000 ] - [ -0.0031168000000000, 0.0040817600000000, 0.0021913900000000 ] - [ -0.0000692500000000, 0.0000000000000000, -0.0000873600000000 ] - [ -0.0000063800000000, 0.0000000000000000, 0.0000600200000000 ] - [ 0.0001048700000000, 0.0000000000000000, -0.0000421800000000 ] - [ 0.0001325200000000, 0.0000000000000000, 0.0000140500000000 ] - [ 0.0005892600000000, 0.0000000000000000, -0.0002412700000000 ] - [ 0.0006257300000000, 0.0000000000000000, 0.0000072000000000 ] - [ -0.0005621100000000, 0.0000000000000000, -0.0002285700000000 ] - [ -0.0007615500000000, 0.0000000000000000, 0.0000072500000000 ] - [ -0.0003156000000000, 0.0005452900000000, -0.0003341400000000 ] - [ 0.0005875300000000, 0.0006200900000000, 0.0005909800000000 ] - [ 0.0000658800000000, -0.0002013800000000, -0.0002562100000000 ] - [ 0.0004252900000000, -0.0005808100000000, 0.0004501100000000 ] - [ 0.0000658800000000, 0.0002013800000000, -0.0002562100000000 ] - [ 0.0004252900000000, 0.0005808100000000, 0.0004501100000000 ] - [ -0.0003156000000000, -0.0005452900000000, -0.0003341400000000 ] - [ 0.0005875300000000, -0.0006200900000000, 0.0005909800000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025146100000000, -0.0005493700000000, -0.0007770400000000 ] - [ -0.0014146600000000, 0.0005283400000000, 0.0008890700000000 ] - [ 0.0023399500000000, -0.0059358100000000, 0.0055532400000000 ] - [ 0.0033121000000000, 0.0017826100000000, -0.0015214900000000 ] - [ 0.0023399500000000, 0.0059358100000000, 0.0055532400000000 ] - [ 0.0033121000000000, -0.0017826100000000, -0.0015214900000000 ] - [ -0.0025146100000000, 0.0005493700000000, -0.0007770400000000 ] - [ -0.0014146600000000, -0.0005283400000000, 0.0008890700000000 ] - [ -0.0014228200000000, -0.0015194100000000, -0.0022787500000000 ] - [ -0.0039741400000000, -0.0046928600000000, 0.0041521800000000 ] - [ -0.0127129600000000, 0.0091973800000000, 0.0055681200000000 ] - [ -0.0000523600000000, 0.0001262100000000, 0.0006920300000000 ] - [ -0.0127129600000000, -0.0091973800000000, 0.0055681200000000 ] - [ -0.0000523600000000, -0.0001262100000000, 0.0006920300000000 ] - [ -0.0014228200000000, 0.0015194100000000, -0.0022787500000000 ] - [ -0.0039741400000000, 0.0046928600000000, 0.0041521800000000 ] - [ 0.1613064900000000, 0.0000000000000000, -0.0742519000000000 ] - [ 0.0017317100000000, 0.0000000000000000, 0.0002463900000000 ] - [ -0.0026569000000000, 0.0000000000000000, -0.0014470800000000 ] - [ -0.0026552100000000, 0.0000000000000000, -0.0007742400000000 ] - [ -0.0048567700000000, 0.0061854800000000, 0.0012659500000000 ] - [ -0.0000913800000000, 0.0004140800000000, -0.0006873000000000 ] - [ -0.0030115400000000, -0.0071594900000000, -0.0061143800000000 ] - [ -0.0009194000000000, 0.0003275500000000, 0.0014029000000000 ] - [ -0.0023873500000000, -0.0011551300000000, 0.0003223700000000 ] - [ -0.0017756200000000, 0.0000269800000000, 0.0013926200000000 ] - [ 0.0023455100000000, 0.0010504000000000, 0.0007829100000000 ] - [ 0.0015082800000000, 0.0012773600000000, 0.0015875900000000 ] - [ 0.0023455100000000, -0.0010504000000000, 0.0007829100000000 ] - [ 0.0015082800000000, -0.0012773600000000, 0.0015875900000000 ] - [ -0.0023873500000000, 0.0011551300000000, 0.0003223700000000 ] - [ -0.0017756200000000, -0.0000269800000000, 0.0013926200000000 ] - [ -0.0008481000000000, -0.0018541900000000, 0.0005942800000000 ] - [ 0.0001931900000000, -0.0001684400000000, 0.0001052000000000 ] - [ -0.0011784600000000, -0.0010176700000000, -0.0012254400000000 ] - [ 0.0010296200000000, -0.0011252000000000, 0.0005083200000000 ] - [ -0.0048567700000000, -0.0061854800000000, 0.0012659500000000 ] - [ -0.0000913800000000, -0.0004140800000000, -0.0006873000000000 ] - [ -0.0030115400000000, 0.0071594900000000, -0.0061143800000000 ] - [ -0.0009194000000000, -0.0003275500000000, 0.0014029000000000 ] - [ -0.0006755100000000, -0.0001079900000000, -0.0000015600000000 ] - [ -0.0005829400000000, 0.0000615800000000, 0.0001468500000000 ] - [ 0.0006515900000000, 0.0000319300000000, 0.0000937300000000 ] - [ 0.0005742100000000, 0.0001349700000000, 0.0000068400000000 ] - [ 0.0006515900000000, -0.0000319300000000, 0.0000937300000000 ] - [ 0.0005742100000000, -0.0001349700000000, 0.0000068400000000 ] - [ -0.0006755100000000, 0.0001079900000000, -0.0000015600000000 ] - [ -0.0005829400000000, -0.0000615800000000, 0.0001468500000000 ] - [ 0.0003140200000000, 0.0001283300000000, 0.0000544600000000 ] - [ 0.0004209100000000, 0.0000403400000000, 0.0001436100000000 ] - [ -0.0002325700000000, -0.0000475500000000, 0.0000004200000000 ] - [ -0.0002442500000000, -0.0001109200000000, 0.0000550900000000 ] - [ -0.0002325700000000, 0.0000475500000000, 0.0000004200000000 ] - [ -0.0002442500000000, 0.0001109200000000, 0.0000550900000000 ] - [ 0.0003140200000000, -0.0001283300000000, 0.0000544600000000 ] - [ 0.0004209100000000, -0.0000403400000000, 0.0001436100000000 ] - [ 0.0002016100000000, 0.0000000000000000, 0.0001179100000000 ] - [ 0.0002018500000000, 0.0000000000000000, 0.0002015400000000 ] - [ -0.0001709600000000, 0.0000000000000000, 0.0001606400000000 ] - [ -0.0002109300000000, 0.0000000000000000, 0.0001772200000000 ] - [ 0.0002270200000000, -0.0000894700000000, 0.0001236800000000 ] - [ 0.0003015500000000, -0.0002981100000000, 0.0003251500000000 ] - [ -0.0002244200000000, 0.0001737400000000, 0.0001898100000000 ] - [ -0.0004670900000000, 0.0003501600000000, 0.0003630100000000 ] - [ -0.0009745700000000, -0.0006362400000000, -0.0005611300000000 ] - [ -0.0004297500000000, -0.0003643700000000, 0.0000305200000000 ] - [ 0.0011517600000000, 0.0007926900000000, -0.0003744700000000 ] - [ 0.0006015500000000, -0.0000879400000000, -0.0003074000000000 ] - [ 0.0011517600000000, -0.0007926900000000, -0.0003744700000000 ] - [ 0.0006015500000000, 0.0000879400000000, -0.0003074000000000 ] - [ -0.0009745700000000, 0.0006362400000000, -0.0005611300000000 ] - [ -0.0004297500000000, 0.0003643700000000, 0.0000305200000000 ] - [ -0.0011784600000000, 0.0010176700000000, -0.0012254400000000 ] - [ 0.0010296200000000, 0.0011252000000000, 0.0005083200000000 ] - [ -0.0008481000000000, 0.0018541900000000, 0.0005942800000000 ] - [ 0.0001931900000000, 0.0001684400000000, 0.0001052000000000 ] - [ 0.0002270200000000, 0.0000894700000000, 0.0001236800000000 ] - [ 0.0003015500000000, 0.0002981100000000, 0.0003251500000000 ] - [ -0.0002244200000000, -0.0001737400000000, 0.0001898100000000 ] - [ -0.0004670900000000, -0.0003501600000000, 0.0003630100000000 ] - [ 0.0044645200000000, -0.0034107400000000, 0.0028429700000000 ] - [ 0.0012358600000000, -0.0012817600000000, -0.0007423200000000 ] - [ 0.0009396100000000, 0.0035340700000000, -0.0035368100000000 ] - [ -0.0038691400000000, 0.0028670500000000, 0.0035018700000000 ] - [ 0.0009396100000000, -0.0035340700000000, -0.0035368100000000 ] - [ -0.0038691400000000, -0.0028670500000000, 0.0035018700000000 ] - [ 0.0044645200000000, 0.0034107400000000, 0.0028429700000000 ] - [ 0.0012358600000000, 0.0012817600000000, -0.0007423200000000 ] - [ 0.0002187700000000, 0.0004211700000000, -0.0007778000000000 ] - [ 0.0003786700000000, -0.0000300700000000, -0.0004743500000000 ] - [ -0.0003550600000000, -0.0004060800000000, -0.0007756700000000 ] - [ 0.0003210000000000, -0.0006394700000000, -0.0004207700000000 ] - [ -0.0003550600000000, 0.0004060800000000, -0.0007756700000000 ] - [ 0.0003210000000000, 0.0006394700000000, -0.0004207700000000 ] - [ 0.0002187700000000, -0.0004211700000000, -0.0007778000000000 ] - [ 0.0003786700000000, 0.0000300700000000, -0.0004743500000000 ] - [ -0.0034071100000000, 0.0000000000000000, 0.0020906200000000 ] - [ -0.0084051600000000, 0.0000000000000000, 0.0085101700000000 ] - [ 0.0085270300000000, 0.0000000000000000, 0.0037765800000000 ] - [ 0.0031233900000000, 0.0000000000000000, -0.0021494200000000 ] - [ -0.1184714700000000, 0.0000000000000000, 0.0391528200000000 ] - [ -0.0009729400000000, 0.0000000000000000, -0.0001862000000000 ] - [ 0.0037491000000000, 0.0000000000000000, -0.0041133400000000 ] - [ 0.0032495700000000, 0.0000000000000000, 0.0027641400000000 ] - [ 0.0028588400000000, 0.0009144000000000, 0.0006745400000000 ] - [ 0.0048381500000000, 0.0041564400000000, -0.0018181700000000 ] - [ -0.0029203300000000, -0.0095559200000000, 0.0030927400000000 ] - [ -0.0038675100000000, -0.0019048800000000, -0.0020125900000000 ] - [ -0.0029203300000000, 0.0095559200000000, 0.0030927400000000 ] - [ -0.0038675100000000, 0.0019048800000000, -0.0020125900000000 ] - [ 0.0028588400000000, -0.0009144000000000, 0.0006745400000000 ] - [ 0.0048381500000000, -0.0041564400000000, -0.0018181700000000 ] - [ -0.0005487800000000, 0.0000000000000000, -0.0000119300000000 ] - [ -0.0006104700000000, 0.0000000000000000, -0.0001580700000000 ] - [ 0.0005119500000000, 0.0000000000000000, -0.0000571600000000 ] - [ 0.0004841600000000, 0.0000000000000000, -0.0001114700000000 ] - [ 0.0003151900000000, 0.0000000000000000, 0.0000501900000000 ] - [ 0.0002810100000000, 0.0000000000000000, -0.0001928300000000 ] - [ -0.0003408200000000, 0.0000000000000000, 0.0000404800000000 ] - [ -0.0001429200000000, 0.0000000000000000, -0.0001956500000000 ] - [ 0.0020535900000000, -0.0004564200000000, 0.0007279400000000 ] - [ 0.0011575900000000, -0.0005333600000000, -0.0001958700000000 ] - [ -0.0018083900000000, 0.0001117700000000, 0.0006436800000000 ] - [ -0.0021708600000000, 0.0004886500000000, -0.0000500700000000 ] - [ -0.0018083900000000, -0.0001117700000000, 0.0006436800000000 ] - [ -0.0021708600000000, -0.0004886500000000, -0.0000500700000000 ] - [ 0.0020535900000000, 0.0004564200000000, 0.0007279400000000 ] - [ 0.0011575900000000, 0.0005333600000000, -0.0001958700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006081200000000, -0.0005163000000000, 0.0001197400000000 ] - [ -0.0004475500000000, -0.0004327600000000, -0.0000504700000000 ] - [ 0.0039036600000000, 0.0008985000000000, -0.0032277000000000 ] - [ -0.0000025800000000, -0.0015496900000000, 0.0019032600000000 ] - [ -0.0030396500000000, 0.0010377000000000, 0.0034297300000000 ] - [ 0.0008522400000000, -0.0014253100000000, -0.0016758500000000 ] - [ -0.0002426900000000, -0.0006321500000000, 0.0000982100000000 ] - [ -0.0003995700000000, -0.0005548700000000, 0.0002737000000000 ] - [ 0.0021865900000000, -0.0018540600000000, 0.0010817300000000 ] - [ -0.0008516800000000, -0.0016616200000000, 0.0006219900000000 ] - [ -0.0076438900000000, 0.0007669100000000, 0.0048808300000000 ] - [ -0.0000636600000000, -0.0006389000000000, -0.0000037600000000 ] - [ 0.0069106600000000, 0.0005997600000000, -0.0047904200000000 ] - [ -0.0006072200000000, -0.0008130600000000, 0.0000706900000000 ] - [ -0.0015172700000000, -0.0016931900000000, -0.0010165300000000 ] - [ 0.0015543500000000, -0.0015185400000000, -0.0005755500000000 ] - [ 0.0002573700000000, -0.0154654400000000, 0.0002739600000000 ] - [ 0.0000304100000000, -0.0006548900000000, 0.0002152100000000 ] - [ -0.0000358400000000, -0.0005988600000000, 0.0002149300000000 ] - [ -0.0000312600000000, -0.0005987000000000, 0.0002171700000000 ] - [ 0.0011658600000000, -0.0014376300000000, 0.0002846800000000 ] - [ 0.0001273200000000, -0.0007217500000000, 0.0002235100000000 ] - [ 0.0041777300000000, 0.0003088400000000, 0.0000492500000000 ] - [ 0.0000935700000000, -0.0006808000000000, -0.0008060400000000 ] - [ -0.0000574400000000, -0.0004333500000000, -0.0003296100000000 ] - [ -0.0003413300000000, -0.0001603300000000, 0.0004129000000000 ] - [ -0.0008518500000000, 0.0024439200000000, -0.0012477400000000 ] - [ 0.0000558400000000, 0.0005169300000000, 0.0001543300000000 ] - [ 0.0005421900000000, 0.0020703500000000, 0.0008071700000000 ] - [ -0.0003784000000000, 0.0001121200000000, -0.0006102600000000 ] - [ 0.0003727600000000, -0.0000279800000000, -0.0001279600000000 ] - [ 0.0006692700000000, 0.0002400000000000, -0.0008715000000000 ] - [ 0.0034663800000000, 0.0026561000000000, -0.0030366500000000 ] - [ 0.0000154200000000, 0.0000131300000000, 0.0004756200000000 ] - [ 0.0026596300000000, 0.0021985700000000, 0.0031833000000000 ] - [ -0.0003215400000000, 0.0001044800000000, -0.0006836800000000 ] - [ -0.0002863700000000, -0.0011706100000000, 0.0001992900000000 ] - [ 0.0007767900000000, -0.0004257700000000, 0.0002568400000000 ] - [ -0.0050550100000000, 0.0000364700000000, 0.0004224700000000 ] - [ -0.0009964100000000, -0.0009793200000000, 0.0012892900000000 ] - [ -0.0004855100000000, 0.0005567400000000, 0.0001537200000000 ] - [ -0.0003106000000000, 0.0005782500000000, 0.0003174100000000 ] - [ 0.0005042000000000, 0.0008392500000000, -0.0002422000000000 ] - [ 0.0003664700000000, 0.0005254300000000, -0.0000293000000000 ] - [ 0.0003434200000000, 0.0009580500000000, 0.0004658800000000 ] - [ 0.0004827300000000, 0.0006396300000000, 0.0002479500000000 ] - [ -0.0003627000000000, 0.0004414200000000, 0.0000663800000000 ] - [ -0.0005364400000000, 0.0004625700000000, -0.0000953600000000 ] - [ 0.0001962000000000, 0.0011429400000000, 0.0001572800000000 ] - [ 0.0000606100000000, 0.0006003200000000, 0.0000005300000000 ] - [ -0.0006177300000000, 0.0011445000000000, -0.0001156500000000 ] - [ -0.0001703900000000, 0.0008821300000000, -0.0003656100000000 ] - [ -0.0000551800000000, 0.0009665800000000, 0.0001840000000000 ] - [ -0.0005053300000000, 0.0007015100000000, 0.0004373400000000 ] - [ 0.0004773100000000, 0.0013195100000000, -0.0000874300000000 ] - [ 0.0006113800000000, 0.0007804800000000, 0.0000663500000000 ] - [ 0.0000320300000000, 0.0006232900000000, 0.0002151200000000 ] - [ 0.0000321900000000, 0.0006232500000000, 0.0002163200000000 ] - [ -0.0000322200000000, 0.0006715600000000, 0.0002161700000000 ] - [ -0.0000322500000000, 0.0003897500000000, 0.0002151800000000 ] - [ 0.0004880100000000, 0.0004033200000000, 0.0000943000000000 ] - [ 0.0004334700000000, 0.0002736900000000, 0.0000071700000000 ] - [ -0.0008428000000000, 0.0010921200000000, 0.0008009200000000 ] - [ -0.0004818100000000, 0.0006713600000000, 0.0004881800000000 ] - [ 0.0008722400000000, 0.0001150100000000, -0.0004535200000000 ] - [ 0.0004249400000000, 0.0000023900000000, -0.0002609600000000 ] - [ 0.0016274800000000, 0.0018487800000000, -0.0003811300000000 ] - [ 0.0000964000000000, 0.0004380800000000, 0.0001884300000000 ] - [ -0.0019355800000000, 0.0014401200000000, -0.0000823900000000 ] - [ -0.0004220600000000, 0.0000445300000000, -0.0006451500000000 ] - [ -0.0005469100000000, 0.0005077200000000, -0.0000046400000000 ] - [ -0.0000973100000000, 0.0003973800000000, -0.0001997600000000 ] - [ -0.0027011200000000, 0.0022277000000000, -0.0031017900000000 ] - [ 0.0003206100000000, 0.0000955300000000, 0.0008208600000000 ] - [ -0.0035075800000000, 0.0026808500000000, 0.0032145200000000 ] - [ -0.0000134000000000, 0.0000062000000000, -0.0003524300000000 ] - [ 0.0004168200000000, 0.0007035400000000, 0.0003886900000000 ] - [ 0.0004707300000000, 0.0005748900000000, 0.0004746300000000 ] - [ -0.0000564800000000, 0.0007957600000000, -0.0003223100000000 ] - [ -0.0004218100000000, 0.0003696700000000, -0.0000050300000000 ] - [ 0.0001829100000000, 0.0004796800000000, -0.0014523100000000 ] - [ -0.0000523400000000, 0.0002328600000000, -0.0002898700000000 ] - [ -0.0011093500000000, -0.0007613700000000, 0.0003958600000000 ] - [ -0.0018119700000000, -0.0013008800000000, -0.0040369000000000 ] - [ 0.0014763100000000, -0.0007982600000000, -0.0012540400000000 ] - [ 0.0021424000000000, -0.0013355900000000, 0.0031776300000000 ] - [ -0.0005342400000000, 0.0005214400000000, 0.0006245900000000 ] - [ -0.0003143600000000, 0.0002594600000000, -0.0005575400000000 ] - [ -0.0000586300000000, -0.0003280600000000, -0.0003685300000000 ] - [ 0.0000593600000000, -0.0005708500000000, -0.0007241600000000 ] - [ 0.0014866200000000, -0.0014171300000000, 0.0000674700000000 ] - [ 0.0005590900000000, -0.0006319800000000, -0.0002881600000000 ] - [ -0.0011293100000000, -0.0014438600000000, -0.0009163400000000 ] - [ -0.0001909400000000, -0.0006496400000000, -0.0005572200000000 ] - [ -0.0003091600000000, -0.0003106400000000, -0.0004764100000000 ] - [ -0.0004289200000000, -0.0005516400000000, -0.0001219800000000 ] - [ -0.0003169600000000, 0.0028089700000000, -0.0000554400000000 ] - [ -0.0002939800000000, 0.0118912000000000, -0.0001425900000000 ] - [ 0.0003085700000000, 0.0035970900000000, -0.0000516500000000 ] - [ 0.0003037700000000, 0.0003834900000000, -0.0000440300000000 ] - [ 0.0002008400000000, 0.0148046500000000, -0.0000247700000000 ] - [ 0.0004532700000000, 0.0026495100000000, -0.0000945400000000 ] - [ -0.0004441800000000, 0.0008323700000000, -0.0001021900000000 ] - [ -0.0004495600000000, 0.0019915100000000, -0.0000901600000000 ] - [ -0.0000237500000000, 0.0012166200000000, -0.0010544500000000 ] - [ -0.0004961600000000, 0.0002355600000000, 0.0030529500000000 ] - [ 0.0088863400000000, -0.0096936000000000, 0.0031516700000000 ] - [ -0.0003075900000000, 0.0009048400000000, 0.0002088500000000 ] - [ -0.0105487900000000, -0.0096233100000000, -0.0027546600000000 ] - [ -0.0014366000000000, 0.0009722100000000, 0.0001930800000000 ] - [ 0.0017847000000000, 0.0011510200000000, 0.0014603100000000 ] - [ 0.0022457800000000, 0.0001726500000000, -0.0026768600000000 ] - [ -0.0003105600000000, -0.0015343100000000, -0.0000496700000000 ] - [ -0.0003103200000000, -0.0010686500000000, -0.0000496600000000 ] - [ 0.0003113000000000, -0.0011145400000000, -0.0000482200000000 ] - [ 0.0003113600000000, -0.0012479400000000, -0.0000516600000000 ] - [ 0.0004507400000000, -0.0013526200000000, -0.0000917900000000 ] - [ 0.0004497900000000, -0.0013067700000000, -0.0000956100000000 ] - [ -0.0004511100000000, -0.0011446300000000, -0.0000937900000000 ] - [ -0.0004506400000000, -0.0009097900000000, -0.0000938600000000 ] - [ 0.0019220700000000, -0.0019391400000000, 0.0004618900000000 ] - [ 0.0010716200000000, -0.0006716700000000, 0.0000953200000000 ] - [ -0.0004944500000000, -0.0018029200000000, -0.0008199600000000 ] - [ -0.0009308000000000, -0.0020328300000000, 0.0014126900000000 ] - [ -0.0012660800000000, -0.0017235100000000, 0.0012286200000000 ] - [ -0.0008212200000000, -0.0019529000000000, -0.0010329500000000 ] - [ -0.0001573500000000, -0.0020178700000000, -0.0000678100000000 ] - [ 0.0006817100000000, -0.0007619200000000, 0.0003001300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0013338400000000, -0.0003223700000000, -0.0008335400000000 ] - [ -0.0010888700000000, 0.0001536600000000, 0.0009881000000000 ] - [ -0.0035987200000000, -0.0061000800000000, 0.0063348200000000 ] - [ 0.0028624700000000, 0.0018644100000000, 0.0012833200000000 ] - [ -0.0035987200000000, 0.0061000800000000, 0.0063348200000000 ] - [ 0.0028624700000000, -0.0018644100000000, 0.0012833200000000 ] - [ -0.0013338400000000, 0.0003223700000000, -0.0008335400000000 ] - [ -0.0010888700000000, -0.0001536600000000, 0.0009881000000000 ] - [ 0.0019907600000000, 0.0008138000000000, 0.0000548800000000 ] - [ -0.0071218800000000, -0.0089704600000000, 0.0069282500000000 ] - [ -0.0061275300000000, 0.0053050900000000, -0.0037241900000000 ] - [ 0.0009043500000000, -0.0009654600000000, 0.0024554600000000 ] - [ -0.0061275300000000, -0.0053050900000000, -0.0037241900000000 ] - [ 0.0009043500000000, 0.0009654600000000, 0.0024554600000000 ] - [ 0.0019907600000000, -0.0008138000000000, 0.0000548800000000 ] - [ -0.0071218800000000, 0.0089704600000000, 0.0069282500000000 ] - [ 0.0759060400000000, 0.0000000000000000, -0.0908610000000000 ] - [ 0.0000093000000000, 0.0000000000000000, 0.0030023200000000 ] - [ -0.0010318300000000, 0.0000000000000000, -0.0005061800000000 ] - [ -0.0017062300000000, 0.0000000000000000, -0.0005073700000000 ] - [ -0.0025147500000000, 0.0034326400000000, 0.0007858300000000 ] - [ 0.0003407300000000, -0.0000530700000000, 0.0002676100000000 ] - [ 0.0026919300000000, -0.0019709600000000, -0.0045884400000000 ] - [ -0.0013141100000000, 0.0010185900000000, 0.0023426100000000 ] - [ -0.0005202100000000, -0.0006791300000000, -0.0004023600000000 ] - [ -0.0010215500000000, 0.0001867000000000, 0.0006062200000000 ] - [ -0.0000171200000000, -0.0008287400000000, -0.0006968000000000 ] - [ 0.0016333200000000, 0.0011619500000000, 0.0017905600000000 ] - [ -0.0000171200000000, 0.0008287400000000, -0.0006968000000000 ] - [ 0.0016333200000000, -0.0011619500000000, 0.0017905600000000 ] - [ -0.0005202100000000, 0.0006791300000000, -0.0004023600000000 ] - [ -0.0010215500000000, -0.0001867000000000, 0.0006062200000000 ] - [ 0.0016923200000000, 0.0001119800000000, -0.0018801300000000 ] - [ -0.0003769400000000, -0.0002786900000000, 0.0008535400000000 ] - [ 0.0003602900000000, 0.0004684200000000, 0.0005876300000000 ] - [ 0.0006808000000000, -0.0015426600000000, -0.0000544400000000 ] - [ -0.0025147500000000, -0.0034326400000000, 0.0007858300000000 ] - [ 0.0003407300000000, 0.0000530700000000, 0.0002676100000000 ] - [ 0.0026919300000000, 0.0019709600000000, -0.0045884400000000 ] - [ -0.0013141100000000, -0.0010185900000000, 0.0023426100000000 ] - [ -0.0005348100000000, -0.0001318100000000, 0.0000348100000000 ] - [ -0.0004556000000000, 0.0001924600000000, 0.0001828000000000 ] - [ 0.0005442400000000, -0.0000005400000000, -0.0000993900000000 ] - [ 0.0004249500000000, -0.0000136000000000, 0.0002349300000000 ] - [ 0.0005442400000000, 0.0000005400000000, -0.0000993900000000 ] - [ 0.0004249500000000, 0.0000136000000000, 0.0002349300000000 ] - [ -0.0005348100000000, 0.0001318100000000, 0.0000348100000000 ] - [ -0.0004556000000000, -0.0001924600000000, 0.0001828000000000 ] - [ 0.0001670100000000, -0.0000898300000000, -0.0001617500000000 ] - [ 0.0005053400000000, -0.0000157200000000, 0.0002984700000000 ] - [ -0.0002907100000000, 0.0001944700000000, -0.0000419400000000 ] - [ -0.0003359000000000, -0.0001883400000000, 0.0001486500000000 ] - [ -0.0002907100000000, -0.0001944700000000, -0.0000419400000000 ] - [ -0.0003359000000000, 0.0001883400000000, 0.0001486500000000 ] - [ 0.0001670100000000, 0.0000898300000000, -0.0001617500000000 ] - [ 0.0005053400000000, 0.0000157200000000, 0.0002984700000000 ] - [ 0.0000446500000000, 0.0000000000000000, 0.0002085600000000 ] - [ 0.0001293900000000, 0.0000000000000000, 0.0002079800000000 ] - [ -0.0000856000000000, 0.0000000000000000, 0.0000644100000000 ] - [ -0.0000697100000000, 0.0000000000000000, 0.0003207700000000 ] - [ 0.0002852700000000, 0.0000030400000000, 0.0000433300000000 ] - [ 0.0004509600000000, -0.0002876900000000, 0.0004129000000000 ] - [ -0.0004763000000000, 0.0002041000000000, 0.0000960600000000 ] - [ -0.0004207800000000, 0.0002068600000000, 0.0003771300000000 ] - [ -0.0003375000000000, -0.0006875000000000, -0.0005510200000000 ] - [ 0.0000038700000000, -0.0001304900000000, 0.0000815200000000 ] - [ -0.0002633600000000, -0.0000963600000000, -0.0004234200000000 ] - [ 0.0003476500000000, 0.0004130500000000, -0.0000855300000000 ] - [ -0.0002633600000000, 0.0000963600000000, -0.0004234200000000 ] - [ 0.0003476500000000, -0.0004130500000000, -0.0000855300000000 ] - [ -0.0003375000000000, 0.0006875000000000, -0.0005510200000000 ] - [ 0.0000038700000000, 0.0001304900000000, 0.0000815200000000 ] - [ 0.0003602900000000, -0.0004684200000000, 0.0005876300000000 ] - [ 0.0006808000000000, 0.0015426600000000, -0.0000544400000000 ] - [ 0.0016923200000000, -0.0001119800000000, -0.0018801300000000 ] - [ -0.0003769400000000, 0.0002786900000000, 0.0008535400000000 ] - [ 0.0002852700000000, -0.0000030400000000, 0.0000433300000000 ] - [ 0.0004509600000000, 0.0002876900000000, 0.0004129000000000 ] - [ -0.0004763000000000, -0.0002041000000000, 0.0000960600000000 ] - [ -0.0004207800000000, -0.0002068600000000, 0.0003771300000000 ] - [ 0.0014165100000000, -0.0015962700000000, 0.0023948200000000 ] - [ 0.0006929100000000, -0.0005219100000000, -0.0012478300000000 ] - [ 0.0011859400000000, 0.0027670000000000, -0.0031418800000000 ] - [ -0.0025048800000000, -0.0021775200000000, 0.0003455600000000 ] - [ 0.0011859400000000, -0.0027670000000000, -0.0031418800000000 ] - [ -0.0025048800000000, 0.0021775200000000, 0.0003455600000000 ] - [ 0.0014165100000000, 0.0015962700000000, 0.0023948200000000 ] - [ 0.0006929100000000, 0.0005219100000000, -0.0012478300000000 ] - [ -0.0000091600000000, 0.0002129600000000, -0.0006715600000000 ] - [ 0.0001175200000000, -0.0002371100000000, -0.0003814900000000 ] - [ 0.0002940600000000, -0.0001597600000000, 0.0001969900000000 ] - [ 0.0001132500000000, -0.0002134300000000, -0.0009227400000000 ] - [ 0.0002940600000000, 0.0001597600000000, 0.0001969900000000 ] - [ 0.0001132500000000, 0.0002134300000000, -0.0009227400000000 ] - [ -0.0000091600000000, -0.0002129600000000, -0.0006715600000000 ] - [ 0.0001175200000000, 0.0002371100000000, -0.0003814900000000 ] - [ -0.0039924800000000, 0.0000000000000000, -0.0076475400000000 ] - [ -0.0071337300000000, 0.0000000000000000, 0.0443588900000000 ] - [ 0.0003444100000000, 0.0000000000000000, 0.0043736900000000 ] - [ 0.0038639300000000, 0.0000000000000000, -0.0043362700000000 ] - [ -0.0367500100000000, 0.0000000000000000, 0.0285437900000000 ] - [ -0.0013516700000000, 0.0000000000000000, -0.0033419200000000 ] - [ 0.0018936700000000, 0.0000000000000000, -0.0025920500000000 ] - [ 0.0008423900000000, 0.0000000000000000, 0.0015176000000000 ] - [ 0.0009966500000000, -0.0001027700000000, -0.0010001900000000 ] - [ 0.0036424500000000, 0.0044190100000000, 0.0017922600000000 ] - [ -0.0051187900000000, 0.0031949800000000, 0.0062149800000000 ] - [ -0.0037433800000000, -0.0031573900000000, -0.0040768200000000 ] - [ -0.0051187900000000, -0.0031949800000000, 0.0062149800000000 ] - [ -0.0037433800000000, 0.0031573900000000, -0.0040768200000000 ] - [ 0.0009966500000000, 0.0001027700000000, -0.0010001900000000 ] - [ 0.0036424500000000, -0.0044190100000000, 0.0017922600000000 ] - [ -0.0003091100000000, 0.0000000000000000, 0.0001337200000000 ] - [ -0.0004974100000000, 0.0000000000000000, -0.0002907200000000 ] - [ 0.0003774000000000, 0.0000000000000000, -0.0002676300000000 ] - [ 0.0003462300000000, 0.0000000000000000, 0.0001670100000000 ] - [ 0.0004345000000000, 0.0000000000000000, -0.0001528500000000 ] - [ 0.0003801700000000, 0.0000000000000000, -0.0000454500000000 ] - [ -0.0005100600000000, 0.0000000000000000, 0.0001763500000000 ] - [ -0.0002574200000000, 0.0000000000000000, -0.0003245000000000 ] - [ 0.0009635800000000, 0.0002233900000000, 0.0005793800000000 ] - [ 0.0010493000000000, -0.0005203500000000, -0.0004064100000000 ] - [ -0.0012842100000000, -0.0004841600000000, -0.0000904600000000 ] - [ -0.0009859400000000, 0.0006251500000000, 0.0006681300000000 ] - [ -0.0012842100000000, 0.0004841600000000, -0.0000904600000000 ] - [ -0.0009859400000000, -0.0006251500000000, 0.0006681300000000 ] - [ 0.0009635800000000, -0.0002233900000000, 0.0005793800000000 ] - [ 0.0010493000000000, 0.0005203500000000, -0.0004064100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004765300000000, 0.0004320400000000, 0.0010467300000000 ] - [ 0.0002386400000000, -0.0000333300000000, -0.0007583600000000 ] - [ 0.0045292900000000, 0.0060255000000000, -0.0061535800000000 ] - [ -0.0019907400000000, -0.0019566300000000, -0.0010521400000000 ] - [ 0.0045292900000000, -0.0060255000000000, -0.0061535800000000 ] - [ -0.0019907400000000, 0.0019566300000000, -0.0010521400000000 ] - [ 0.0004765300000000, -0.0004320400000000, 0.0010467300000000 ] - [ 0.0002386400000000, 0.0000333300000000, -0.0007583600000000 ] - [ -0.0013182400000000, -0.0010048000000000, 0.0000145600000000 ] - [ 0.0077364400000000, 0.0087055300000000, -0.0067940100000000 ] - [ 0.0054032500000000, -0.0050695500000000, 0.0037151800000000 ] - [ -0.0015867300000000, 0.0011554200000000, -0.0023818400000000 ] - [ 0.0054032500000000, 0.0050695500000000, 0.0037151800000000 ] - [ -0.0015867300000000, -0.0011554200000000, -0.0023818400000000 ] - [ -0.0013182400000000, 0.0010048000000000, 0.0000145600000000 ] - [ 0.0077364400000000, -0.0087055300000000, -0.0067940100000000 ] - [ -0.0749060500000000, 0.0000000000000000, 0.0889822000000000 ] - [ 0.0000642700000000, 0.0000000000000000, -0.0025709300000000 ] - [ 0.0009587800000000, 0.0000000000000000, 0.0009317900000000 ] - [ 0.0016283600000000, 0.0000000000000000, 0.0009305300000000 ] - [ 0.0033792700000000, -0.0036812500000000, -0.0003009900000000 ] - [ 0.0005633800000000, -0.0002466200000000, 0.0002095600000000 ] - [ -0.0036152500000000, 0.0022450500000000, 0.0050288600000000 ] - [ 0.0004161100000000, -0.0007211400000000, -0.0018590900000000 ] - [ 0.0008326900000000, 0.0002748400000000, -0.0000551200000000 ] - [ 0.0013462800000000, -0.0005816500000000, -0.0010635200000000 ] - [ -0.0003108900000000, 0.0012277600000000, 0.0002310200000000 ] - [ -0.0019613700000000, -0.0007707900000000, -0.0022480700000000 ] - [ -0.0003108900000000, -0.0012277600000000, 0.0002310200000000 ] - [ -0.0019613700000000, 0.0007707900000000, -0.0022480700000000 ] - [ 0.0008326900000000, -0.0002748400000000, -0.0000551200000000 ] - [ 0.0013462800000000, 0.0005816500000000, -0.0010635200000000 ] - [ -0.0016733100000000, -0.0001094400000000, 0.0019890400000000 ] - [ 0.0003730300000000, 0.0002715100000000, -0.0007157300000000 ] - [ -0.0003485600000000, -0.0004586900000000, -0.0004402300000000 ] - [ -0.0006784600000000, 0.0015308700000000, 0.0001800300000000 ] - [ 0.0033792700000000, 0.0036812500000000, -0.0003009900000000 ] - [ 0.0005633800000000, 0.0002466200000000, 0.0002095600000000 ] - [ -0.0036152500000000, -0.0022450500000000, 0.0050288600000000 ] - [ 0.0004161100000000, 0.0007211400000000, -0.0018590900000000 ] - [ -0.0003095000000000, 0.0002495500000000, 0.0001878800000000 ] - [ -0.0003898200000000, -0.0000746900000000, 0.0000385900000000 ] - [ 0.0003017900000000, -0.0001154800000000, 0.0003194500000000 ] - [ 0.0004205900000000, -0.0001041500000000, -0.0000125800000000 ] - [ 0.0003017900000000, 0.0001154800000000, 0.0003194500000000 ] - [ 0.0004205900000000, 0.0001041500000000, -0.0000125800000000 ] - [ -0.0003095000000000, -0.0002495500000000, 0.0001878800000000 ] - [ -0.0003898200000000, 0.0000746900000000, 0.0000385900000000 ] - [ 0.0005050200000000, -0.0000913100000000, 0.0002291500000000 ] - [ 0.0001696500000000, -0.0001632900000000, -0.0002279600000000 ] - [ -0.0003848400000000, -0.0000132100000000, 0.0001122500000000 ] - [ -0.0003369800000000, 0.0003673100000000, -0.0000806500000000 ] - [ -0.0003848400000000, 0.0000132100000000, 0.0001122500000000 ] - [ -0.0003369800000000, -0.0003673100000000, -0.0000806500000000 ] - [ 0.0005050200000000, 0.0000913100000000, 0.0002291500000000 ] - [ 0.0001696500000000, 0.0001632900000000, -0.0002279600000000 ] - [ 0.0000161600000000, 0.0000000000000000, 0.0002234700000000 ] - [ -0.0000671300000000, 0.0000000000000000, 0.0002229100000000 ] - [ 0.0000244700000000, 0.0000000000000000, 0.0003663100000000 ] - [ 0.0000081000000000, 0.0000000000000000, 0.0001112200000000 ] - [ 0.0006178400000000, -0.0003017600000000, 0.0004371900000000 ] - [ 0.0004535300000000, -0.0000123200000000, 0.0000706100000000 ] - [ -0.0004286600000000, 0.0000965600000000, 0.0003873900000000 ] - [ -0.0004821300000000, 0.0000914100000000, 0.0001041500000000 ] - [ 0.0006649400000000, 0.0002884800000000, 0.0000869900000000 ] - [ 0.0003244500000000, -0.0002670200000000, -0.0005398500000000 ] - [ -0.0000706500000000, 0.0004892900000000, -0.0000354600000000 ] - [ -0.0006728000000000, -0.0000119500000000, -0.0003762200000000 ] - [ -0.0000706500000000, -0.0004892900000000, -0.0000354600000000 ] - [ -0.0006728000000000, 0.0000119500000000, -0.0003762200000000 ] - [ 0.0006649400000000, -0.0002884800000000, 0.0000869900000000 ] - [ 0.0003244500000000, 0.0002670200000000, -0.0005398500000000 ] - [ -0.0003485600000000, 0.0004586900000000, -0.0004402300000000 ] - [ -0.0006784600000000, -0.0015308700000000, 0.0001800300000000 ] - [ -0.0016733100000000, 0.0001094400000000, 0.0019890400000000 ] - [ 0.0003730300000000, -0.0002715100000000, -0.0007157300000000 ] - [ 0.0006178400000000, 0.0003017600000000, 0.0004371900000000 ] - [ 0.0004535300000000, 0.0000123200000000, 0.0000706100000000 ] - [ -0.0004286600000000, -0.0000965600000000, 0.0003873900000000 ] - [ -0.0004821300000000, -0.0000914100000000, 0.0001041500000000 ] - [ -0.0017581600000000, 0.0015545900000000, -0.0032094700000000 ] - [ -0.0010625200000000, 0.0004967600000000, 0.0004001300000000 ] - [ -0.0008100600000000, -0.0027075300000000, 0.0022654400000000 ] - [ 0.0028463700000000, 0.0022045000000000, -0.0011466400000000 ] - [ -0.0008100600000000, 0.0027075300000000, 0.0022654400000000 ] - [ 0.0028463700000000, -0.0022045000000000, -0.0011466400000000 ] - [ -0.0017581600000000, -0.0015545900000000, -0.0032094700000000 ] - [ -0.0010625200000000, -0.0004967600000000, 0.0004001300000000 ] - [ -0.0003595300000000, -0.0002345700000000, -0.0001765400000000 ] - [ -0.0004852900000000, 0.0002146600000000, -0.0004616700000000 ] - [ 0.0000761800000000, 0.0001792600000000, -0.0010412600000000 ] - [ 0.0002524100000000, 0.0002392100000000, 0.0000768000000000 ] - [ 0.0000761800000000, -0.0001792600000000, -0.0010412600000000 ] - [ 0.0002524100000000, -0.0002392100000000, 0.0000768000000000 ] - [ -0.0003595300000000, 0.0002345700000000, -0.0001765400000000 ] - [ -0.0004852900000000, -0.0002146600000000, -0.0004616700000000 ] - [ 0.0033932100000000, 0.0000000000000000, 0.0075735500000000 ] - [ 0.0051797800000000, 0.0000000000000000, -0.0420616300000000 ] - [ 0.0002727900000000, 0.0000000000000000, -0.0044448900000000 ] - [ -0.0032141800000000, 0.0000000000000000, 0.0042140900000000 ] - [ 0.0382361200000000, 0.0000000000000000, -0.0286438400000000 ] - [ 0.0022365900000000, 0.0000000000000000, 0.0031432400000000 ] - [ -0.0027745200000000, 0.0000000000000000, 0.0023712700000000 ] - [ -0.0017322400000000, 0.0000000000000000, -0.0016904400000000 ] - [ 0.0007614000000000, 0.0001999400000000, 0.0013787000000000 ] - [ -0.0018793200000000, -0.0043057700000000, -0.0013884200000000 ] - [ 0.0033008200000000, -0.0032231500000000, -0.0058276100000000 ] - [ 0.0019808800000000, 0.0030443000000000, 0.0044537600000000 ] - [ 0.0033008200000000, 0.0032231500000000, -0.0058276100000000 ] - [ 0.0019808800000000, -0.0030443000000000, 0.0044537600000000 ] - [ 0.0007614000000000, -0.0001999400000000, 0.0013787000000000 ] - [ -0.0018793200000000, 0.0043057700000000, -0.0013884200000000 ] - [ -0.0003092500000000, 0.0000000000000000, -0.0002330900000000 ] - [ -0.0001220300000000, 0.0000000000000000, 0.0001915400000000 ] - [ 0.0002418100000000, 0.0000000000000000, 0.0001663500000000 ] - [ 0.0002727100000000, 0.0000000000000000, -0.0002635200000000 ] - [ 0.0004680500000000, 0.0000000000000000, -0.0000369900000000 ] - [ 0.0005233200000000, 0.0000000000000000, -0.0001410300000000 ] - [ -0.0003935600000000, 0.0000000000000000, -0.0003643900000000 ] - [ -0.0006450800000000, 0.0000000000000000, 0.0001361400000000 ] - [ 0.0007870700000000, -0.0001319500000000, -0.0001826400000000 ] - [ 0.0007022000000000, 0.0006003600000000, 0.0007990700000000 ] - [ -0.0004619800000000, 0.0003976500000000, 0.0004764000000000 ] - [ -0.0007644900000000, -0.0007092000000000, -0.0002661800000000 ] - [ -0.0004619800000000, -0.0003976500000000, 0.0004764000000000 ] - [ -0.0007644900000000, 0.0007092000000000, -0.0002661800000000 ] - [ 0.0007870700000000, 0.0001319500000000, -0.0001826400000000 ] - [ 0.0007022000000000, -0.0006003600000000, 0.0007990700000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0023554400000000, -0.0000057000000000, 0.0110499600000000 ] - [ -0.0007450300000000, -0.0000047200000000, -0.0010794100000000 ] - [ 0.0007846700000000, -0.0018676000000000, 0.0019314100000000 ] - [ 0.0007452200000000, -0.0002869300000000, 0.0002407000000000 ] - [ 0.0057063800000000, -0.0006082100000000, 0.0009526700000000 ] - [ 0.0006641500000000, -0.0000395900000000, -0.0000882800000000 ] - [ -0.0006506300000000, 0.0005509000000000, 0.0001958900000000 ] - [ -0.0000710900000000, 0.0004480000000000, -0.0004280300000000 ] - [ 0.0017686700000000, -0.0000515000000000, -0.0000340900000000 ] - [ 0.0018581300000000, -0.0002277700000000, 0.0005343800000000 ] - [ 0.0007294500000000, 0.0000388700000000, 0.0004149400000000 ] - [ 0.0005616800000000, -0.0003133200000000, 0.0003367000000000 ] - [ 0.0011603200000000, 0.0002760500000000, -0.0000153100000000 ] - [ 0.0011893800000000, 0.0004265100000000, -0.0003389400000000 ] - [ 0.0018476200000000, 0.0008111700000000, -0.0003798500000000 ] - [ 0.0009236500000000, 0.0000149900000000, -0.0001530200000000 ] - [ 0.0053394800000000, 0.0007189000000000, -0.0027219400000000 ] - [ 0.0005746800000000, -0.0003237200000000, 0.0001035700000000 ] - [ 0.0025558000000000, 0.0046399200000000, -0.0029461700000000 ] - [ 0.0004328900000000, 0.0005454400000000, 0.0010795000000000 ] - [ -0.0617421300000000, 0.0353921800000000, -0.0433654100000000 ] - [ -0.0003115900000000, -0.0002629600000000, 0.0004157500000000 ] - [ -0.0013710700000000, -0.0020917500000000, -0.0022050600000000 ] - [ -0.0013698000000000, 0.0005053200000000, 0.0002165800000000 ] - [ 0.0000196000000000, -0.0000589100000000, -0.0002219400000000 ] - [ 0.0002413700000000, -0.0001382800000000, -0.0003657100000000 ] - [ 0.0003630300000000, 0.0005222000000000, -0.0000648300000000 ] - [ 0.0068729200000000, 0.0006195200000000, 0.0045954200000000 ] - [ 0.0003038400000000, -0.0005045800000000, 0.0001283000000000 ] - [ -0.0000366300000000, -0.0005451500000000, 0.0001327200000000 ] - [ 0.0091087100000000, -0.0132451300000000, 0.0051610000000000 ] - [ -0.0002025200000000, 0.0001118600000000, 0.0000230200000000 ] - [ 0.0011896800000000, 0.0006273900000000, -0.0000062300000000 ] - [ 0.0012078900000000, -0.0000693600000000, -0.0004482300000000 ] - [ 0.0016408200000000, -0.0002957700000000, -0.0000013600000000 ] - [ 0.0010442000000000, -0.0001576900000000, 0.0009538500000000 ] - [ -0.0006235200000000, 0.0003168100000000, 0.0006385500000000 ] - [ -0.0000647000000000, 0.0007256600000000, 0.0007200300000000 ] - [ -0.0007076700000000, 0.0017756100000000, -0.0033999600000000 ] - [ -0.0007116300000000, -0.0024833100000000, 0.0042400800000000 ] - [ -0.0004723600000000, -0.0000047000000000, 0.0000938600000000 ] - [ -0.0004972300000000, -0.0000885600000000, 0.0000664700000000 ] - [ 0.0003920800000000, 0.0001611000000000, -0.0001156100000000 ] - [ 0.0005267700000000, 0.0003251200000000, 0.0000230900000000 ] - [ 0.0005008100000000, 0.0000454500000000, 0.0001835300000000 ] - [ 0.0004605500000000, 0.0000169000000000, 0.0000788200000000 ] - [ -0.0007898200000000, -0.0002990900000000, -0.0000572000000000 ] - [ -0.0005168600000000, -0.0002179600000000, 0.0003059100000000 ] - [ 0.0004780700000000, -0.0002914800000000, 0.0000486300000000 ] - [ 0.0004501600000000, -0.0001289700000000, -0.0000041900000000 ] - [ 0.0009035900000000, -0.0002822800000000, -0.0010853200000000 ] - [ -0.0001705000000000, 0.0000441800000000, 0.0001332800000000 ] - [ -0.0002789700000000, -0.0001571900000000, -0.0000045500000000 ] - [ -0.0001624200000000, -0.0001454300000000, 0.0000488700000000 ] - [ 0.0015124200000000, -0.0007877200000000, 0.0014596700000000 ] - [ 0.0006337600000000, 0.0002238900000000, 0.0001672500000000 ] - [ 0.0002559300000000, 0.0000352700000000, 0.0000502800000000 ] - [ 0.0001829000000000, -0.0000185400000000, 0.0002142800000000 ] - [ -0.0002617000000000, -0.0003922400000000, 0.0002402800000000 ] - [ -0.0000177600000000, -0.0000299800000000, 0.0001848200000000 ] - [ 0.0003340300000000, -0.0001970600000000, 0.0002777300000000 ] - [ 0.0003344200000000, -0.0001550100000000, 0.0002383300000000 ] - [ -0.0007935100000000, 0.0005369700000000, 0.0002685800000000 ] - [ -0.0006704800000000, 0.0006139600000000, 0.0007245700000000 ] - [ -0.0005313600000000, -0.0005647500000000, 0.0004814400000000 ] - [ -0.0000748000000000, -0.0005970200000000, -0.0007072600000000 ] - [ -0.0001376300000000, 0.0000673800000000, -0.0002332300000000 ] - [ -0.0000544300000000, -0.0000195200000000, -0.0003329200000000 ] - [ 0.0002930100000000, 0.0007978100000000, -0.0013715100000000 ] - [ 0.0001494700000000, 0.0001063600000000, 0.0001247000000000 ] - [ 0.0001561100000000, 0.0002115200000000, -0.0001905300000000 ] - [ 0.0000708300000000, 0.0003428700000000, -0.0001992300000000 ] - [ 0.0004056000000000, 0.0001491900000000, 0.0003868100000000 ] - [ 0.0001497000000000, -0.0000128800000000, 0.0001280900000000 ] - [ 0.0002455500000000, -0.0001736000000000, -0.0000345100000000 ] - [ 0.0003469500000000, 0.0000012600000000, -0.0002282400000000 ] - [ 0.0001038000000000, 0.0001091000000000, 0.0000868000000000 ] - [ 0.0001022000000000, -0.0003530400000000, -0.0003979000000000 ] - [ -0.0005318300000000, -0.0001986000000000, 0.0002599100000000 ] - [ -0.0005491900000000, -0.0002163700000000, 0.0002396300000000 ] - [ 0.0403167400000000, -0.0287129800000000, 0.0320326300000000 ] - [ 0.0018133900000000, 0.0002010300000000, -0.0003717900000000 ] - [ 0.0011919600000000, 0.0006960000000000, -0.0013954500000000 ] - [ -0.0004722400000000, 0.0003539000000000, -0.0002154600000000 ] - [ -0.0067161000000000, 0.0002881800000000, -0.0072576900000000 ] - [ -0.0004458600000000, -0.0012392600000000, 0.0004696400000000 ] - [ 0.0007188400000000, -0.0001169500000000, -0.0002459700000000 ] - [ 0.0001406900000000, -0.0002249800000000, -0.0000038700000000 ] - [ 0.0000373800000000, -0.0000914400000000, -0.0004751300000000 ] - [ 0.0000196600000000, -0.0000049600000000, -0.0004128200000000 ] - [ 0.0009702300000000, -0.0013658600000000, 0.0008016900000000 ] - [ 0.0007081700000000, -0.0013270900000000, -0.0011093200000000 ] - [ 0.0003676000000000, 0.0002113800000000, -0.0004572200000000 ] - [ 0.0004210100000000, 0.0002588000000000, -0.0003191500000000 ] - [ 0.0019381900000000, 0.0015115200000000, 0.0006286900000000 ] - [ 0.0008473800000000, 0.0005313100000000, -0.0007705600000000 ] - [ -0.0032840900000000, 0.0009320500000000, -0.0007374100000000 ] - [ -0.0023231400000000, 0.0001241600000000, 0.0014597200000000 ] - [ -0.0041136800000000, -0.0018889000000000, -0.0014077600000000 ] - [ -0.0008402800000000, 0.0000338000000000, 0.0002112600000000 ] - [ -0.0031414300000000, 0.0042581500000000, 0.0037887800000000 ] - [ 0.0003307300000000, 0.0018807900000000, -0.0011986600000000 ] - [ 0.0086994100000000, 0.0010924200000000, 0.0004819600000000 ] - [ 0.0022409500000000, -0.0031840500000000, -0.0029036300000000 ] - [ -0.0040466400000000, -0.0000933900000000, 0.0038532200000000 ] - [ -0.0015280000000000, 0.0005066900000000, -0.0016411000000000 ] - [ -0.0020416500000000, 0.0004742300000000, -0.0001817000000000 ] - [ -0.0013610800000000, 0.0002748200000000, 0.0002427700000000 ] - [ -0.0039309000000000, -0.0010684300000000, 0.0007535600000000 ] - [ -0.0039764200000000, 0.0006868000000000, -0.0015856900000000 ] - [ -0.0000287100000000, -0.0015194900000000, 0.0005552700000000 ] - [ 0.0004368200000000, -0.0002156200000000, 0.0001889200000000 ] - [ -0.0007741200000000, 0.0002296800000000, 0.0000468600000000 ] - [ -0.0005709000000000, -0.0000185200000000, -0.0001408700000000 ] - [ 0.0002033900000000, 0.0001897400000000, 0.0002108300000000 ] - [ 0.0004568900000000, 0.0004664000000000, -0.0003847300000000 ] - [ 0.0005106100000000, -0.0003058800000000, -0.0000374000000000 ] - [ 0.0003907000000000, -0.0002031000000000, -0.0001489200000000 ] - [ 0.0000030400000000, 0.0002161300000000, -0.0001186300000000 ] - [ -0.0003485400000000, 0.0001826800000000, -0.0000276000000000 ] - [ 0.0007680200000000, 0.0001466100000000, 0.0001350000000000 ] - [ 0.0007558600000000, 0.0000275300000000, 0.0002463200000000 ] - [ -0.0029841400000000, -0.0013576700000000, 0.0010103000000000 ] - [ -0.0018179900000000, -0.0005757300000000, -0.0002338500000000 ] - [ -0.0011612300000000, 0.0001585700000000, 0.0002741400000000 ] - [ -0.0012153500000000, 0.0003184300000000, 0.0001619900000000 ] - [ -0.0028258700000000, 0.0032631000000000, -0.0013587000000000 ] - [ 0.0006011900000000, 0.0000576900000000, 0.0002328900000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0032323300000000, 0.0000643600000000, -0.0107432100000000 ] - [ -0.0001058300000000, 0.0001233400000000, 0.0012998400000000 ] - [ 0.0000623900000000, 0.0017627400000000, -0.0017245200000000 ] - [ 0.0000987800000000, 0.0001703400000000, -0.0000189200000000 ] - [ -0.0049855700000000, 0.0007310700000000, -0.0007599700000000 ] - [ 0.0001847800000000, 0.0001538100000000, 0.0003061700000000 ] - [ -0.0001973700000000, -0.0006739600000000, 0.0000252600000000 ] - [ -0.0007956000000000, -0.0006030800000000, 0.0006880600000000 ] - [ -0.0011015700000000, -0.0001283900000000, 0.0001062500000000 ] - [ -0.0011984000000000, 0.0000490700000000, -0.0004704000000000 ] - [ -0.0014076400000000, 0.0001439700000000, -0.0003445300000000 ] - [ -0.0012428700000000, 0.0005008400000000, -0.0002750500000000 ] - [ -0.0018423700000000, -0.0004607800000000, 0.0000897400000000 ] - [ -0.0018742800000000, -0.0006103000000000, 0.0004065900000000 ] - [ -0.0011808700000000, -0.0006318200000000, 0.0004570800000000 ] - [ -0.0002537300000000, 0.0001659700000000, 0.0002230200000000 ] - [ -0.0053241500000000, -0.0007335200000000, 0.0031721300000000 ] - [ -0.0005122300000000, 0.0003260600000000, 0.0003260000000000 ] - [ -0.0025782800000000, -0.0045921000000000, 0.0033612000000000 ] - [ -0.0004990600000000, -0.0005450600000000, -0.0006508900000000 ] - [ 0.0627360100000000, -0.0348574200000000, 0.0428929900000000 ] - [ 0.0012184600000000, -0.0000353400000000, 0.0000625300000000 ] - [ 0.0004791900000000, 0.0024158300000000, 0.0027120400000000 ] - [ 0.0004804300000000, -0.0002128500000000, 0.0002661600000000 ] - [ 0.0003063300000000, -0.0003392300000000, -0.0002356800000000 ] - [ 0.0000842700000000, -0.0002644500000000, -0.0000871100000000 ] - [ -0.0006876500000000, -0.0001239100000000, -0.0003932100000000 ] - [ -0.0072926900000000, -0.0002278000000000, -0.0051139800000000 ] - [ -0.0006350700000000, 0.0001099600000000, -0.0005902100000000 ] - [ -0.0002887900000000, 0.0001492700000000, -0.0005938300000000 ] - [ -0.0086886200000000, 0.0134212700000000, -0.0055100000000000 ] - [ 0.0005340600000000, 0.0002838900000000, -0.0004880600000000 ] - [ -0.0011981800000000, -0.0006323300000000, 0.0001423200000000 ] - [ -0.0012164500000000, 0.0000669200000000, 0.0005771400000000 ] - [ -0.0016440500000000, 0.0002934300000000, 0.0001325500000000 ] - [ -0.0010530400000000, 0.0001577700000000, -0.0008310000000000 ] - [ 0.0015344500000000, -0.0000248300000000, -0.0001612400000000 ] - [ 0.0009740000000000, -0.0004278000000000, -0.0002370300000000 ] - [ -0.0001827700000000, -0.0020818100000000, 0.0039023100000000 ] - [ -0.0001866000000000, 0.0022046400000000, -0.0037992600000000 ] - [ -0.0003743100000000, 0.0001221300000000, 0.0001284800000000 ] - [ -0.0003486800000000, 0.0002066400000000, 0.0001558800000000 ] - [ 0.0004590900000000, -0.0002745800000000, 0.0003375900000000 ] - [ 0.0003201700000000, -0.0004447700000000, 0.0001981400000000 ] - [ 0.0003443600000000, 0.0000727000000000, 0.0000386100000000 ] - [ 0.0003867800000000, 0.0000999600000000, 0.0001427700000000 ] - [ -0.0000559600000000, 0.0001794300000000, 0.0002812400000000 ] - [ -0.0003308000000000, 0.0001093800000000, -0.0000910500000000 ] - [ 0.0001943600000000, 0.0001134800000000, 0.0000209400000000 ] - [ 0.0002226600000000, -0.0000508500000000, 0.0000724600000000 ] - [ -0.0015823600000000, 0.0004610500000000, 0.0011582700000000 ] - [ -0.0005039000000000, 0.0001361400000000, -0.0000644500000000 ] - [ -0.0003948200000000, -0.0000221100000000, 0.0000741500000000 ] - [ -0.0005128900000000, -0.0000338800000000, 0.0000198900000000 ] - [ -0.0008402700000000, 0.0009666100000000, -0.0013866200000000 ] - [ 0.0000368100000000, -0.0000455300000000, -0.0000997400000000 ] - [ -0.0001936900000000, -0.0000362300000000, 0.0003827500000000 ] - [ -0.0001189700000000, 0.0000186200000000, 0.0002169100000000 ] - [ 0.0001980700000000, 0.0003933600000000, 0.0001924000000000 ] - [ -0.0000465000000000, 0.0000301100000000, 0.0002458700000000 ] - [ 0.0005698500000000, -0.0001014700000000, 0.0002042200000000 ] - [ 0.0005701500000000, -0.0001437900000000, 0.0002435300000000 ] - [ -0.0001084700000000, -0.0002384300000000, 0.0002177300000000 ] - [ -0.0002287500000000, -0.0003181100000000, -0.0002506200000000 ] - [ 0.0008434400000000, 0.0001855100000000, -0.0009551300000000 ] - [ 0.0004015500000000, 0.0002006700000000, 0.0002468900000000 ] - [ -0.0001902600000000, 0.0003307000000000, -0.0002269800000000 ] - [ -0.0002735200000000, 0.0004197200000000, -0.0001248600000000 ] - [ -0.0006172900000000, -0.0012024900000000, 0.0009256000000000 ] - [ -0.0004783400000000, -0.0005058600000000, -0.0005882300000000 ] - [ 0.0001714400000000, 0.0001851400000000, -0.0002686800000000 ] - [ 0.0002562000000000, 0.0000539600000000, -0.0002610800000000 ] - [ -0.0004061500000000, -0.0001472500000000, -0.0002565600000000 ] - [ -0.0001515600000000, 0.0000131600000000, 0.0000010200000000 ] - [ -0.0002479800000000, 0.0001752900000000, 0.0001652500000000 ] - [ -0.0003478900000000, 0.0000014200000000, 0.0003576100000000 ] - [ 0.0008049300000000, 0.0001972700000000, 0.0003970600000000 ] - [ 0.0008031900000000, 0.0006549300000000, 0.0008828500000000 ] - [ -0.0003702600000000, -0.0000997200000000, 0.0002214600000000 ] - [ -0.0003531100000000, -0.0000816100000000, 0.0002422400000000 ] - [ -0.0406575700000000, 0.0279923800000000, -0.0320247600000000 ] - [ -0.0021932800000000, -0.0002231200000000, -0.0004710600000000 ] - [ -0.0008358800000000, -0.0006761900000000, 0.0005600100000000 ] - [ 0.0008461700000000, -0.0003315600000000, -0.0006310800000000 ] - [ 0.0071448500000000, -0.0003348600000000, 0.0064706500000000 ] - [ 0.0008064400000000, 0.0012134100000000, -0.0013036900000000 ] - [ -0.0010879600000000, 0.0001421600000000, -0.0006008000000000 ] - [ -0.0005240800000000, 0.0002602500000000, -0.0008562200000000 ] - [ -0.0004059900000000, 0.0000701100000000, -0.0003702400000000 ] - [ -0.0003896900000000, -0.0000164100000000, -0.0004334500000000 ] - [ -0.0006155300000000, 0.0013953900000000, -0.0016637200000000 ] - [ -0.0003452400000000, 0.0013627400000000, 0.0002749000000000 ] - [ -0.0000020300000000, -0.0002361300000000, -0.0003879200000000 ] - [ -0.0000566200000000, -0.0002835200000000, -0.0005282200000000 ] - [ -0.0023092100000000, -0.0014893800000000, -0.0014740100000000 ] - [ -0.0012332300000000, -0.0005291900000000, -0.0000536900000000 ] - [ 0.0026856700000000, -0.0009466800000000, 0.0006516300000000 ] - [ 0.0017126400000000, -0.0001236600000000, -0.0015688900000000 ] - [ 0.0047464600000000, 0.0018948300000000, 0.0012860100000000 ] - [ 0.0014728500000000, -0.0000364500000000, -0.0003084500000000 ] - [ 0.0040424200000000, -0.0042503500000000, -0.0039965600000000 ] - [ 0.0005698000000000, -0.0018945100000000, 0.0010186600000000 ] - [ -0.0096322300000000, -0.0009990200000000, -0.0007574900000000 ] - [ -0.0031535100000000, 0.0032009800000000, 0.0027395000000000 ] - [ 0.0058131300000000, 0.0001893800000000, -0.0034637000000000 ] - [ 0.0033002300000000, -0.0004152100000000, 0.0020449700000000 ] - [ 0.0002964500000000, -0.0005656300000000, 0.0005773900000000 ] - [ -0.0003883400000000, -0.0003645200000000, 0.0001534300000000 ] - [ 0.0021976400000000, 0.0011656300000000, -0.0003735300000000 ] - [ 0.0022494800000000, -0.0006088100000000, 0.0020028400000000 ] - [ 0.0017849100000000, 0.0014264400000000, -0.0001581500000000 ] - [ 0.0013209000000000, 0.0001289500000000, 0.0002034700000000 ] - [ 0.0001548300000000, -0.0002302400000000, -0.0001487600000000 ] - [ -0.0000479900000000, 0.0000190300000000, 0.0000433800000000 ] - [ 0.0004183200000000, -0.0001889600000000, -0.0003100800000000 ] - [ 0.0001664000000000, -0.0004706800000000, 0.0002857900000000 ] - [ 0.0003898200000000, 0.0003076400000000, -0.0001511500000000 ] - [ 0.0005106300000000, 0.0002017700000000, -0.0000365900000000 ] - [ -0.0009052200000000, -0.0002202100000000, -0.0000731100000000 ] - [ -0.0005548800000000, -0.0001865500000000, -0.0001566500000000 ] - [ 0.0009849700000000, -0.0000625000000000, 0.0002589500000000 ] - [ 0.0009984100000000, 0.0000584800000000, 0.0001493700000000 ] - [ 0.0012458200000000, 0.0012864500000000, -0.0006206100000000 ] - [ 0.0000708900000000, 0.0004926900000000, 0.0006295000000000 ] - [ -0.0005889600000000, -0.0000747800000000, 0.0001206400000000 ] - [ -0.0005328000000000, -0.0002358000000000, 0.0002325600000000 ] - [ 0.0045827700000000, -0.0033404000000000, 0.0017329500000000 ] - [ 0.0011539000000000, -0.0001418600000000, 0.0001669100000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0034082400000000, -0.0169719700000000, 0.0007931600000000 ] - [ 0.0006107300000000, -0.0050695500000000, -0.0022208600000000 ] - [ -0.0002992300000000, 0.0007364800000000, -0.0009355400000000 ] - [ 0.0000959600000000, -0.0004857400000000, 0.0003955700000000 ] - [ -0.0009010000000000, -0.0028976400000000, -0.0009411100000000 ] - [ 0.0006233000000000, -0.0010265300000000, -0.0006053500000000 ] - [ 0.0004811400000000, -0.0012148200000000, 0.0013521000000000 ] - [ 0.0034579400000000, 0.0098717000000000, -0.0090914200000000 ] - [ 0.0004331100000000, -0.0017384900000000, 0.0000065200000000 ] - [ 0.0006089400000000, -0.0020405700000000, -0.0003939600000000 ] - [ -0.0005318800000000, 0.0002851300000000, 0.0002592500000000 ] - [ 0.0001820800000000, -0.0002950500000000, -0.0000957500000000 ] - [ -0.0011831100000000, -0.0019024100000000, 0.0003223100000000 ] - [ -0.0013543700000000, -0.0022873500000000, 0.0005138800000000 ] - [ 0.0005091900000000, -0.0006459700000000, 0.0011247600000000 ] - [ 0.0001406500000000, 0.0000604700000000, 0.0000178700000000 ] - [ -0.0063602700000000, -0.0013080000000000, 0.0037833200000000 ] - [ -0.0005357500000000, -0.0005755500000000, 0.0003128700000000 ] - [ 0.0073394600000000, 0.0001639100000000, 0.0023278900000000 ] - [ -0.0002084000000000, -0.0008332100000000, -0.0006553400000000 ] - [ 0.0346625900000000, -0.0974500800000000, 0.0820025900000000 ] - [ 0.0003378600000000, -0.0007382300000000, -0.0002664300000000 ] - [ -0.0000914600000000, 0.0017340900000000, 0.0022724900000000 ] - [ -0.0027095400000000, 0.0017348100000000, -0.0003516200000000 ] - [ 0.0011828300000000, 0.0006677200000000, -0.0003662100000000 ] - [ 0.0010479200000000, 0.0015771300000000, -0.0019646600000000 ] - [ -0.0001524900000000, -0.0003098200000000, -0.0004607000000000 ] - [ 0.0024159900000000, -0.0009526200000000, 0.0016905800000000 ] - [ -0.0006169100000000, 0.0002761600000000, -0.0004010800000000 ] - [ -0.0013620900000000, 0.0006717700000000, -0.0008062000000000 ] - [ -0.0119651600000000, 0.0047640600000000, 0.0024196400000000 ] - [ 0.0007134100000000, -0.0009503300000000, -0.0013889900000000 ] - [ -0.0010897300000000, -0.0009469700000000, -0.0001236900000000 ] - [ -0.0002637700000000, 0.0000589200000000, 0.0005585400000000 ] - [ -0.0009494800000000, -0.0004993000000000, 0.0004735000000000 ] - [ -0.0000716100000000, -0.0002606900000000, -0.0000252000000000 ] - [ 0.0002828800000000, 0.0051107600000000, 0.0027079400000000 ] - [ -0.0001264600000000, -0.0013351800000000, -0.0017513400000000 ] - [ 0.0018987200000000, -0.0035717700000000, 0.0003576700000000 ] - [ -0.0023822500000000, -0.0035913800000000, -0.0006254000000000 ] - [ -0.0003036000000000, 0.0011030300000000, 0.0005841600000000 ] - [ -0.0003318500000000, 0.0011515500000000, 0.0005164000000000 ] - [ 0.0009302300000000, 0.0008922100000000, -0.0003552400000000 ] - [ 0.0005018500000000, 0.0002915600000000, 0.0000166900000000 ] - [ 0.0002661900000000, 0.0008867800000000, 0.0004078800000000 ] - [ 0.0003073800000000, 0.0009089200000000, 0.0004407800000000 ] - [ -0.0007194500000000, 0.0010914200000000, 0.0000700100000000 ] - [ -0.0006546200000000, 0.0014821400000000, -0.0011236400000000 ] - [ 0.0001778300000000, 0.0009645400000000, 0.0002933600000000 ] - [ 0.0001432200000000, 0.0008555500000000, 0.0003047500000000 ] - [ -0.0013892200000000, 0.0011023700000000, 0.0007338500000000 ] - [ -0.0005998700000000, 0.0005426200000000, -0.0002016500000000 ] - [ -0.0001784800000000, 0.0009401300000000, 0.0002494700000000 ] - [ -0.0002494900000000, 0.0007595300000000, 0.0000018800000000 ] - [ -0.0007607300000000, 0.0012870700000000, -0.0011674000000000 ] - [ 0.0005605800000000, 0.0006015800000000, 0.0001475800000000 ] - [ -0.0000297000000000, 0.0005541800000000, 0.0003683700000000 ] - [ 0.0001795500000000, 0.0004249900000000, 0.0000779500000000 ] - [ -0.0000528500000000, 0.0009444300000000, 0.0001620300000000 ] - [ -0.0002314200000000, 0.0005209600000000, 0.0001583100000000 ] - [ 0.0004458400000000, 0.0008610200000000, -0.0002821200000000 ] - [ 0.0004039200000000, 0.0008605200000000, -0.0002960400000000 ] - [ -0.0000658800000000, 0.0009091500000000, 0.0004453200000000 ] - [ 0.0000129600000000, 0.0006884900000000, 0.0001594000000000 ] - [ -0.0017067200000000, 0.0027164800000000, -0.0035906500000000 ] - [ -0.0004300500000000, -0.0002427200000000, 0.0008495800000000 ] - [ 0.0000572500000000, 0.0008326700000000, 0.0000254100000000 ] - [ -0.0001155200000000, 0.0007486100000000, -0.0001272600000000 ] - [ 0.0005854800000000, -0.0002373100000000, -0.0003416600000000 ] - [ -0.0000537300000000, -0.0003736100000000, -0.0002017700000000 ] - [ 0.0001062300000000, 0.0009641200000000, -0.0000229500000000 ] - [ -0.0001717700000000, 0.0010761200000000, 0.0000702600000000 ] - [ 0.0004790900000000, 0.0009506700000000, 0.0003600000000000 ] - [ 0.0002240100000000, 0.0006234500000000, 0.0000150600000000 ] - [ -0.0002155000000000, 0.0007507600000000, 0.0001724500000000 ] - [ 0.0001724300000000, 0.0007211300000000, -0.0001842100000000 ] - [ 0.0009550100000000, 0.0014990100000000, 0.0004172200000000 ] - [ 0.0004961900000000, 0.0014995500000000, 0.0014863500000000 ] - [ -0.0004027600000000, 0.0006481000000000, -0.0000393200000000 ] - [ -0.0003850600000000, 0.0007377300000000, -0.0001799900000000 ] - [ -0.0275410500000000, 0.0891050700000000, -0.0744586900000000 ] - [ 0.0003167500000000, 0.0024961600000000, 0.0011328800000000 ] - [ 0.0018212400000000, -0.0020174200000000, -0.0008512300000000 ] - [ 0.0016093200000000, -0.0005422100000000, -0.0007012700000000 ] - [ 0.0018469000000000, 0.0100166300000000, 0.0002176300000000 ] - [ -0.0005243000000000, 0.0004640600000000, 0.0009323000000000 ] - [ -0.0031018900000000, -0.0022493400000000, -0.0029867100000000 ] - [ 0.0032939200000000, -0.0038737400000000, 0.0034488200000000 ] - [ 0.0003264800000000, -0.0014556300000000, -0.0006994700000000 ] - [ 0.0003200100000000, -0.0015751400000000, -0.0004953800000000 ] - [ -0.0011807800000000, -0.0007014800000000, -0.0003896200000000 ] - [ -0.0002405700000000, 0.0000625400000000, -0.0005086000000000 ] - [ -0.0001400000000000, -0.0011108800000000, -0.0006536700000000 ] - [ -0.0000971700000000, -0.0011748800000000, -0.0003871200000000 ] - [ -0.0001253400000000, -0.0028177500000000, -0.0025797100000000 ] - [ -0.0026501000000000, -0.0026650100000000, 0.0030549400000000 ] - [ 0.0002113900000000, 0.0014962400000000, 0.0005150100000000 ] - [ 0.0010880900000000, 0.0010225500000000, -0.0023198000000000 ] - [ -0.0009834600000000, 0.0026993600000000, -0.0044259600000000 ] - [ -0.0015486400000000, 0.0020036100000000, 0.0015768500000000 ] - [ 0.0071822500000000, 0.0023090900000000, -0.0037424300000000 ] - [ 0.0015772800000000, 0.0017173200000000, 0.0012308200000000 ] - [ -0.0061953600000000, 0.0057853600000000, 0.0005826800000000 ] - [ -0.0020254400000000, 0.0045443200000000, 0.0021846200000000 ] - [ 0.0040061700000000, 0.0047791000000000, -0.0036060500000000 ] - [ 0.0030568800000000, 0.0022488000000000, 0.0018045600000000 ] - [ -0.0002512500000000, -0.0010386800000000, 0.0001481500000000 ] - [ -0.0006112200000000, -0.0001887000000000, 0.0005139500000000 ] - [ -0.0001334100000000, 0.0027867600000000, 0.0004128500000000 ] - [ -0.0016526100000000, 0.0017859800000000, -0.0007576000000000 ] - [ -0.0015608500000000, -0.0018757600000000, -0.0003667900000000 ] - [ 0.0002619200000000, -0.0001458900000000, 0.0004994400000000 ] - [ -0.0001816800000000, -0.0013825800000000, -0.0001891800000000 ] - [ -0.0003084900000000, -0.0009597000000000, 0.0000435500000000 ] - [ 0.0005815100000000, -0.0012952900000000, -0.0003529700000000 ] - [ 0.0006022100000000, -0.0016811300000000, 0.0002915900000000 ] - [ 0.0002266900000000, -0.0014842500000000, -0.0003530000000000 ] - [ 0.0002372600000000, -0.0015283100000000, 0.0001401800000000 ] - [ -0.0006064000000000, -0.0022602900000000, -0.0002894100000000 ] - [ -0.0003603200000000, -0.0020479000000000, 0.0000944500000000 ] - [ 0.0005395700000000, -0.0016751600000000, 0.0000317900000000 ] - [ 0.0003823800000000, -0.0016787500000000, 0.0001779200000000 ] - [ -0.0010901800000000, -0.0006959300000000, -0.0001911400000000 ] - [ -0.0004949700000000, 0.0001380100000000, 0.0006851500000000 ] - [ -0.0006247700000000, -0.0015101500000000, 0.0001154600000000 ] - [ -0.0006798300000000, -0.0012845200000000, 0.0002645600000000 ] - [ 0.0057510200000000, -0.0036806800000000, 0.0005317800000000 ] - [ 0.0012523100000000, -0.0002172200000000, 0.0000316000000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0025922000000000, 0.0172227400000000, -0.0006190900000000 ] - [ -0.0014510100000000, 0.0051607300000000, 0.0024469200000000 ] - [ 0.0011472700000000, -0.0008587700000000, 0.0011603700000000 ] - [ 0.0007485700000000, 0.0003653700000000, -0.0001716400000000 ] - [ 0.0017632500000000, 0.0029964200000000, 0.0011698700000000 ] - [ 0.0002259500000000, 0.0011388700000000, 0.0008194100000000 ] - [ -0.0013176700000000, 0.0010905400000000, -0.0011202400000000 ] - [ -0.0042705600000000, -0.0099300400000000, 0.0092591900000000 ] - [ 0.0002447600000000, 0.0015514300000000, 0.0000608500000000 ] - [ 0.0000678300000000, 0.0018506900000000, 0.0004630900000000 ] - [ -0.0001442100000000, -0.0001055800000000, -0.0001883900000000 ] - [ -0.0008514100000000, 0.0004701300000000, 0.0001661900000000 ] - [ 0.0005036400000000, 0.0017159800000000, -0.0002527400000000 ] - [ 0.0006795200000000, 0.0021003900000000, -0.0004442800000000 ] - [ 0.0001680800000000, 0.0008253600000000, -0.0010541000000000 ] - [ 0.0005315400000000, 0.0001167600000000, 0.0000533400000000 ] - [ 0.0063709300000000, 0.0013007200000000, -0.0033306600000000 ] - [ 0.0005958900000000, 0.0005721600000000, 0.0001196000000000 ] - [ -0.0073632300000000, -0.0001813100000000, -0.0018878100000000 ] - [ 0.0001460800000000, 0.0008277900000000, 0.0010844800000000 ] - [ -0.0356000400000000, 0.0982874600000000, -0.0840088700000000 ] - [ 0.0005650600000000, 0.0004369100000000, 0.0007487600000000 ] - [ -0.0008094900000000, -0.0014349300000000, -0.0017902600000000 ] - [ 0.0017979800000000, -0.0014342000000000, 0.0008299100000000 ] - [ -0.0008453200000000, -0.0010603900000000, -0.0000950400000000 ] - [ -0.0007134700000000, -0.0019668500000000, 0.0014962200000000 ] - [ -0.0001711900000000, 0.0007086800000000, 0.0000014400000000 ] - [ -0.0027174200000000, 0.0013469300000000, -0.0021288600000000 ] - [ 0.0002876300000000, -0.0006727900000000, -0.0000589800000000 ] - [ 0.0010283300000000, -0.0010693600000000, 0.0003436000000000 ] - [ 0.0123706300000000, -0.0043940500000000, -0.0028449600000000 ] - [ -0.0003826700000000, 0.0013465400000000, 0.0009265600000000 ] - [ 0.0010900300000000, 0.0009454800000000, 0.0002563700000000 ] - [ 0.0002662100000000, -0.0000558000000000, -0.0004272800000000 ] - [ 0.0009540200000000, 0.0004986700000000, -0.0003467700000000 ] - [ 0.0000699900000000, 0.0002665800000000, 0.0001536100000000 ] - [ 0.0006243400000000, -0.0047383000000000, -0.0022234300000000 ] - [ 0.0010266000000000, 0.0016276000000000, 0.0022243100000000 ] - [ -0.0027886500000000, 0.0032862700000000, 0.0000832300000000 ] - [ 0.0014748200000000, 0.0032666700000000, 0.0011073300000000 ] - [ -0.0005411000000000, -0.0009829700000000, -0.0003615600000000 ] - [ -0.0005127500000000, -0.0010315300000000, -0.0002936500000000 ] - [ -0.0000823300000000, -0.0010032400000000, 0.0005748500000000 ] - [ 0.0003439300000000, -0.0004056800000000, 0.0002048700000000 ] - [ 0.0005772800000000, -0.0007656100000000, -0.0001845800000000 ] - [ 0.0005380200000000, -0.0007895300000000, -0.0002183600000000 ] - [ -0.0001234000000000, -0.0012101900000000, 0.0001526700000000 ] - [ -0.0001876400000000, -0.0016013900000000, 0.0013465800000000 ] - [ 0.0004971400000000, -0.0011413600000000, -0.0002236500000000 ] - [ 0.0005308700000000, -0.0010332700000000, -0.0002356600000000 ] - [ 0.0007141400000000, -0.0009185300000000, -0.0006633300000000 ] - [ -0.0000734400000000, -0.0003596400000000, 0.0002698300000000 ] - [ -0.0004934300000000, -0.0011166200000000, -0.0001802700000000 ] - [ -0.0004234200000000, -0.0009369400000000, 0.0000674000000000 ] - [ 0.0014332200000000, -0.0011020100000000, 0.0012333700000000 ] - [ 0.0001148500000000, -0.0004184500000000, -0.0000773700000000 ] - [ 0.0000904900000000, -0.0005517900000000, 0.0000638400000000 ] - [ -0.0001177800000000, -0.0004231800000000, 0.0003535400000000 ] - [ -0.0000080300000000, -0.0009421800000000, 0.0002697300000000 ] - [ 0.0001703700000000, -0.0005195000000000, 0.0002739100000000 ] - [ 0.0004567900000000, -0.0011569600000000, 0.0007628200000000 ] - [ 0.0004994600000000, -0.0011575600000000, 0.0007773300000000 ] - [ -0.0008409900000000, -0.0006041800000000, 0.0000396400000000 ] - [ -0.0009188800000000, -0.0003862900000000, 0.0003250100000000 ] - [ 0.0020579700000000, -0.0031331100000000, 0.0031451400000000 ] - [ 0.0007618400000000, -0.0001531400000000, -0.0013119600000000 ] - [ -0.0003868800000000, -0.0004346100000000, -0.0004853900000000 ] - [ -0.0002129300000000, -0.0003502100000000, -0.0003321200000000 ] - [ -0.0009082000000000, -0.0001536700000000, -0.0001246200000000 ] - [ -0.0002754800000000, -0.0000223800000000, -0.0002581200000000 ] - [ 0.0002239800000000, -0.0005637300000000, -0.0004353200000000 ] - [ 0.0005003600000000, -0.0006762200000000, -0.0005299800000000 ] - [ -0.0004770100000000, -0.0009483000000000, -0.0002294900000000 ] - [ -0.0002226700000000, -0.0006221500000000, 0.0001153000000000 ] - [ 0.0002157700000000, -0.0007496800000000, -0.0000423200000000 ] - [ -0.0001718400000000, -0.0007203600000000, 0.0003138900000000 ] - [ -0.0000531000000000, -0.0012027000000000, 0.0000647400000000 ] - [ 0.0004078300000000, -0.0012022800000000, -0.0010075300000000 ] - [ -0.0005012800000000, -0.0009444500000000, 0.0005201300000000 ] - [ -0.0005196400000000, -0.0010347700000000, 0.0006614800000000 ] - [ 0.0287949600000000, -0.0909358600000000, 0.0767388500000000 ] - [ -0.0006838500000000, -0.0025236300000000, -0.0019865500000000 ] - [ -0.0014394500000000, 0.0020397700000000, 0.0000084100000000 ] - [ -0.0012373700000000, 0.0005658300000000, -0.0001452500000000 ] - [ -0.0016126800000000, -0.0100318000000000, -0.0011701800000000 ] - [ 0.0008909800000000, -0.0005051600000000, -0.0017645700000000 ] - [ 0.0027102400000000, 0.0022653800000000, 0.0021188900000000 ] - [ -0.0036561200000000, 0.0038916100000000, -0.0042845800000000 ] - [ -0.0006933000000000, 0.0014274600000000, -0.0001455000000000 ] - [ -0.0006859400000000, 0.0015467400000000, -0.0003515500000000 ] - [ 0.0015596300000000, 0.0007182100000000, -0.0004493700000000 ] - [ 0.0006129800000000, -0.0000463200000000, -0.0003398600000000 ] - [ 0.0005087900000000, 0.0010850000000000, -0.0001923200000000 ] - [ 0.0004658000000000, 0.0011498200000000, -0.0004586000000000 ] - [ -0.0002429700000000, 0.0028377700000000, 0.0017349100000000 ] - [ 0.0022739800000000, 0.0027025300000000, -0.0039126600000000 ] - [ -0.0008370600000000, -0.0014865800000000, -0.0006137200000000 ] - [ -0.0017025500000000, -0.0010159400000000, 0.0022095100000000 ] - [ 0.0015976500000000, -0.0026880300000000, 0.0043211200000000 ] - [ 0.0021626300000000, -0.0019930700000000, -0.0016714400000000 ] - [ -0.0062755500000000, -0.0022361600000000, 0.0035553300000000 ] - [ -0.0006672500000000, -0.0017050900000000, -0.0014167100000000 ] - [ 0.0054171000000000, -0.0053481500000000, -0.0012168500000000 ] - [ 0.0011204500000000, -0.0045153100000000, -0.0023679100000000 ] - [ -0.0022427000000000, -0.0046919600000000, 0.0039998400000000 ] - [ -0.0013005600000000, -0.0021656000000000, -0.0014079700000000 ] - [ -0.0014978600000000, 0.0009514700000000, 0.0002468300000000 ] - [ -0.0011381200000000, 0.0001055700000000, -0.0001189000000000 ] - [ -0.0016232300000000, -0.0026938800000000, -0.0000173400000000 ] - [ -0.0001084900000000, -0.0016939400000000, 0.0011450000000000 ] - [ 0.0033015500000000, 0.0017895500000000, 0.0007628700000000 ] - [ 0.0014834600000000, 0.0000622800000000, -0.0001065000000000 ] - [ -0.0004381900000000, 0.0013763700000000, 0.0000888900000000 ] - [ -0.0003115400000000, 0.0009556500000000, -0.0001428800000000 ] - [ 0.0000354900000000, 0.0012914700000000, 0.0002533000000000 ] - [ 0.0000134900000000, 0.0016761400000000, -0.0003890600000000 ] - [ 0.0006773000000000, 0.0014783800000000, 0.0001643200000000 ] - [ 0.0006679600000000, 0.0015232400000000, -0.0003270600000000 ] - [ -0.0002970200000000, 0.0022575700000000, 0.0001022200000000 ] - [ -0.0005430900000000, 0.0020456700000000, -0.0002823700000000 ] - [ 0.0012064000000000, 0.0017548600000000, 0.0003624000000000 ] - [ 0.0013650500000000, 0.0017604000000000, 0.0002164000000000 ] - [ -0.0006674000000000, 0.0006037100000000, 0.0005861400000000 ] - [ -0.0012554700000000, -0.0002263100000000, -0.0002906400000000 ] - [ -0.0011253300000000, 0.0015918600000000, 0.0002795200000000 ] - [ -0.0010706200000000, 0.0013670100000000, 0.0001298000000000 ] - [ -0.0040023500000000, 0.0036028200000000, -0.0001399100000000 ] - [ 0.0004932600000000, 0.0001275700000000, 0.0003636300000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0084670200000000, 0.0066464100000000, 0.0115335100000000 ] - [ -0.0016286900000000, 0.0030687300000000, 0.0039343200000000 ] - [ 0.0004694700000000, 0.0012554300000000, -0.0015221000000000 ] - [ 0.0007633500000000, -0.0004354900000000, 0.0008761600000000 ] - [ 0.0031886300000000, -0.0013222400000000, -0.0019469800000000 ] - [ -0.0004257200000000, 0.0012708600000000, 0.0022319100000000 ] - [ -0.0007911600000000, 0.0017767800000000, -0.0006157100000000 ] - [ -0.0042746200000000, -0.0098023600000000, 0.0097683000000000 ] - [ 0.0001695200000000, 0.0007160400000000, -0.0006675300000000 ] - [ 0.0011123300000000, 0.0007825700000000, 0.0018075300000000 ] - [ -0.0005378200000000, 0.0005184900000000, 0.0001526200000000 ] - [ -0.0004634200000000, 0.0001280700000000, 0.0002170800000000 ] - [ 0.0000450500000000, 0.0005957200000000, -0.0003044800000000 ] - [ 0.0009240600000000, 0.0012214700000000, -0.0003522300000000 ] - [ 0.0003696700000000, 0.0008970700000000, -0.0015853700000000 ] - [ 0.0001658100000000, 0.0002246100000000, 0.0006653200000000 ] - [ -0.0009758700000000, 0.0000475100000000, 0.0007458500000000 ] - [ 0.0009586200000000, -0.0000162000000000, 0.0002472900000000 ] - [ -0.0064244400000000, 0.0001675400000000, -0.0045672700000000 ] - [ 0.0011362200000000, 0.0010503000000000, 0.0023200000000000 ] - [ -0.0440147700000000, 0.0845390000000000, -0.1245086900000000 ] - [ 0.0006274100000000, -0.0006564500000000, 0.0025013100000000 ] - [ -0.0004308600000000, 0.0007314900000000, 0.0003085400000000 ] - [ 0.0020015900000000, -0.0018786300000000, 0.0003221100000000 ] - [ -0.0001421700000000, -0.0004685600000000, -0.0003310800000000 ] - [ -0.0007003500000000, -0.0017966300000000, 0.0015712000000000 ] - [ -0.0010469100000000, -0.0001310600000000, -0.0003730100000000 ] - [ 0.0056478800000000, 0.0008468200000000, 0.0035008000000000 ] - [ -0.0000945100000000, -0.0003016800000000, -0.0000922600000000 ] - [ 0.0005586300000000, -0.0005268500000000, -0.0003051100000000 ] - [ 0.0081006000000000, 0.0007102900000000, -0.0129681900000000 ] - [ -0.0011964500000000, 0.0011091100000000, 0.0017393700000000 ] - [ 0.0009503100000000, 0.0002860500000000, -0.0002975500000000 ] - [ 0.0007731800000000, -0.0000892800000000, -0.0000593500000000 ] - [ 0.0006925600000000, 0.0001932900000000, -0.0006855100000000 ] - [ 0.0013687900000000, -0.0005662500000000, 0.0014486100000000 ] - [ 0.0008471700000000, -0.0023227000000000, -0.0041456600000000 ] - [ 0.0009278200000000, 0.0021392300000000, 0.0030914200000000 ] - [ -0.0044931300000000, -0.0010280100000000, 0.0058431300000000 ] - [ 0.0031610300000000, -0.0000218900000000, 0.0057562400000000 ] - [ -0.0004461600000000, -0.0004866600000000, -0.0002394300000000 ] - [ -0.0005062400000000, -0.0004909800000000, 0.0000124700000000 ] - [ -0.0000920700000000, -0.0007656800000000, 0.0001204800000000 ] - [ 0.0004804500000000, 0.0000787000000000, 0.0002356900000000 ] - [ 0.0005246700000000, -0.0002706900000000, 0.0000042000000000 ] - [ 0.0005113700000000, -0.0003138300000000, -0.0000146100000000 ] - [ -0.0008841200000000, -0.0000518800000000, -0.0003326600000000 ] - [ -0.0001803500000000, -0.0015752800000000, 0.0014101400000000 ] - [ 0.0004700400000000, -0.0006447700000000, -0.0001699500000000 ] - [ 0.0003374700000000, -0.0005053800000000, -0.0000884500000000 ] - [ 0.0006398800000000, -0.0003304400000000, -0.0007959400000000 ] - [ -0.0003550200000000, -0.0002832100000000, 0.0003997800000000 ] - [ -0.0004193100000000, -0.0005835700000000, -0.0001719500000000 ] - [ -0.0003983900000000, -0.0004964100000000, 0.0002183100000000 ] - [ 0.0009966200000000, -0.0006967200000000, 0.0005796700000000 ] - [ 0.0004137500000000, -0.0000535400000000, 0.0002192700000000 ] - [ 0.0001474700000000, -0.0001469000000000, 0.0000196500000000 ] - [ -0.0000530200000000, -0.0002341200000000, 0.0003871900000000 ] - [ -0.0000826700000000, -0.0005603000000000, 0.0000700300000000 ] - [ 0.0000909000000000, -0.0002468900000000, 0.0003529600000000 ] - [ 0.0004488200000000, -0.0006858300000000, 0.0005462400000000 ] - [ 0.0004885700000000, -0.0006724900000000, 0.0005474200000000 ] - [ -0.0004773700000000, -0.0000526400000000, -0.0006190900000000 ] - [ -0.0009400200000000, 0.0002324700000000, 0.0010124200000000 ] - [ 0.0019065000000000, -0.0034534400000000, 0.0029432100000000 ] - [ -0.0000560800000000, 0.0000462100000000, -0.0006972700000000 ] - [ -0.0001960000000000, -0.0000051100000000, -0.0003960100000000 ] - [ -0.0001840300000000, 0.0000013400000000, -0.0001688500000000 ] - [ -0.0002221400000000, 0.0007064400000000, -0.0018553600000000 ] - [ 0.0000543800000000, -0.0001707700000000, 0.0004686600000000 ] - [ 0.0000548500000000, -0.0001567500000000, -0.0002530400000000 ] - [ 0.0004035900000000, -0.0003591500000000, -0.0004846300000000 ] - [ -0.0004985000000000, -0.0004630800000000, -0.0003778700000000 ] - [ -0.0000294300000000, -0.0001961700000000, 0.0002868500000000 ] - [ -0.0000055700000000, -0.0001626800000000, 0.0000489100000000 ] - [ -0.0001922000000000, -0.0004123200000000, 0.0002407800000000 ] - [ -0.0001892300000000, -0.0011003500000000, -0.0000436100000000 ] - [ 0.0002966800000000, -0.0000263400000000, -0.0000430800000000 ] - [ -0.0004711100000000, -0.0004296400000000, 0.0002628900000000 ] - [ -0.0004507700000000, -0.0005708100000000, 0.0004630300000000 ] - [ 0.0325017500000000, -0.0763287300000000, 0.1064566200000000 ] - [ 0.0001478000000000, -0.0028783800000000, -0.0053552900000000 ] - [ -0.0018370000000000, 0.0010823500000000, 0.0013762700000000 ] - [ 0.0002071500000000, 0.0000514800000000, -0.0011035500000000 ] - [ -0.0116071800000000, -0.0025573900000000, -0.0023198800000000 ] - [ 0.0027188800000000, 0.0022191600000000, -0.0043872200000000 ] - [ 0.0016433100000000, -0.0001506600000000, 0.0011761300000000 ] - [ -0.0040878900000000, 0.0037527200000000, -0.0043088300000000 ] - [ -0.0005282200000000, 0.0007248800000000, -0.0001185300000000 ] - [ -0.0005306700000000, 0.0009198900000000, -0.0005683900000000 ] - [ 0.0019243200000000, 0.0001633400000000, 0.0017412000000000 ] - [ 0.0003630200000000, -0.0010085100000000, -0.0017077100000000 ] - [ 0.0002647400000000, 0.0003981400000000, -0.0002675100000000 ] - [ 0.0002056100000000, 0.0004590700000000, -0.0005488900000000 ] - [ 0.0011121900000000, -0.0002041900000000, 0.0009596800000000 ] - [ 0.0025468400000000, 0.0029208000000000, -0.0039763500000000 ] - [ -0.0013701400000000, -0.0000078100000000, 0.0000463000000000 ] - [ -0.0000991200000000, -0.0008546600000000, -0.0007731300000000 ] - [ -0.0010192200000000, -0.0029133800000000, 0.0051350100000000 ] - [ 0.0021048400000000, -0.0010696500000000, -0.0026759100000000 ] - [ 0.0022422700000000, -0.0014286400000000, 0.0044082600000000 ] - [ -0.0016306300000000, 0.0009668100000000, -0.0038772900000000 ] - [ 0.0067061100000000, 0.0016657200000000, 0.0058514200000000 ] - [ 0.0016946100000000, -0.0066517800000000, -0.0068597700000000 ] - [ -0.0003311800000000, -0.0032705400000000, 0.0036157600000000 ] - [ -0.0031643000000000, 0.0000384400000000, -0.0033693500000000 ] - [ -0.0008419500000000, -0.0002774300000000, 0.0004660000000000 ] - [ -0.0010205900000000, 0.0001560200000000, -0.0002078400000000 ] - [ -0.0017422100000000, -0.0007439800000000, 0.0016241700000000 ] - [ -0.0030289400000000, 0.0001793300000000, -0.0018839600000000 ] - [ 0.0029471200000000, 0.0013122400000000, 0.0012247500000000 ] - [ 0.0013387700000000, -0.0007310600000000, -0.0005787100000000 ] - [ -0.0004253100000000, 0.0006337800000000, 0.0003275700000000 ] - [ -0.0004169700000000, 0.0004161000000000, -0.0003654300000000 ] - [ 0.0002586800000000, 0.0004821400000000, 0.0000918700000000 ] - [ 0.0000682100000000, 0.0011845700000000, -0.0002396800000000 ] - [ 0.0005712800000000, 0.0003299500000000, 0.0001251700000000 ] - [ 0.0005165800000000, 0.0007629500000000, -0.0004099300000000 ] - [ -0.0004469400000000, 0.0012820100000000, 0.0005529800000000 ] - [ -0.0002362000000000, 0.0010244500000000, -0.0007351100000000 ] - [ 0.0010947500000000, 0.0008125400000000, 0.0003713100000000 ] - [ 0.0013364300000000, 0.0010548400000000, 0.0001423200000000 ] - [ -0.0022452700000000, -0.0008656000000000, 0.0008665300000000 ] - [ -0.0012139200000000, 0.0002977400000000, -0.0002288300000000 ] - [ -0.0009712200000000, 0.0007094400000000, 0.0003402000000000 ] - [ -0.0009382400000000, 0.0005686300000000, 0.0000540700000000 ] - [ -0.0024728600000000, 0.0024711200000000, 0.0010474900000000 ] - [ 0.0009688500000000, -0.0000672500000000, -0.0004869900000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0091867800000000, -0.0065625100000000, -0.0111744100000000 ] - [ 0.0007941800000000, -0.0029433200000000, -0.0037420800000000 ] - [ 0.0003779600000000, -0.0013808500000000, 0.0017580200000000 ] - [ 0.0000818600000000, 0.0003260000000000, -0.0006611800000000 ] - [ -0.0023327800000000, 0.0014364900000000, 0.0021939400000000 ] - [ 0.0012615600000000, -0.0011513800000000, -0.0020039000000000 ] - [ -0.0000580100000000, -0.0018928700000000, 0.0008333400000000 ] - [ 0.0034594000000000, 0.0097308500000000, -0.0096064400000000 ] - [ 0.0005052700000000, -0.0008980800000000, 0.0007362200000000 ] - [ -0.0004316800000000, -0.0009632600000000, -0.0017397000000000 ] - [ -0.0001316200000000, -0.0003405500000000, -0.0000852100000000 ] - [ -0.0002075400000000, 0.0000512700000000, -0.0001422400000000 ] - [ -0.0007109100000000, -0.0007709300000000, 0.0003694400000000 ] - [ -0.0015967400000000, -0.0014032600000000, 0.0004257800000000 ] - [ 0.0003076100000000, -0.0007159100000000, 0.0016536600000000 ] - [ 0.0005134800000000, -0.0000426200000000, -0.0005999100000000 ] - [ 0.0010890200000000, -0.0000376500000000, -0.0003415700000000 ] - [ -0.0009047400000000, 0.0000179800000000, 0.0001888100000000 ] - [ 0.0063643500000000, -0.0002046300000000, 0.0050498400000000 ] - [ -0.0011922500000000, -0.0010451100000000, -0.0018818900000000 ] - [ 0.0422785000000000, -0.0814962600000000, 0.1216422500000000 ] - [ 0.0002742100000000, 0.0003595300000000, -0.0020232600000000 ] - [ -0.0004804700000000, -0.0004505600000000, 0.0001521100000000 ] - [ -0.0029155000000000, 0.0021838800000000, 0.0001659900000000 ] - [ 0.0004687300000000, 0.0000698900000000, -0.0001286500000000 ] - [ 0.0010364900000000, 0.0014088500000000, -0.0020412800000000 ] - [ 0.0007110400000000, 0.0005248800000000, -0.0000910900000000 ] - [ -0.0059699600000000, -0.0004544600000000, -0.0039600100000000 ] - [ -0.0002318900000000, -0.0000969800000000, -0.0003672600000000 ] - [ -0.0008854500000000, 0.0001280200000000, -0.0001511200000000 ] - [ -0.0077629000000000, -0.0002372700000000, 0.0123671900000000 ] - [ 0.0015336400000000, -0.0007182400000000, -0.0022070900000000 ] - [ -0.0009508200000000, -0.0002891000000000, 0.0004233100000000 ] - [ -0.0007731400000000, 0.0000900700000000, 0.0001940200000000 ] - [ -0.0006931900000000, -0.0001939800000000, 0.0008175000000000 ] - [ -0.0013626000000000, 0.0005616000000000, -0.0013144000000000 ] - [ 0.0000475200000000, 0.0026082500000000, 0.0046504400000000 ] - [ -0.0000291000000000, -0.0018368900000000, -0.0026142800000000 ] - [ 0.0035451100000000, 0.0007055500000000, -0.0052887100000000 ] - [ -0.0041412100000000, -0.0002953300000000, -0.0053767300000000 ] - [ -0.0003991600000000, 0.0006039700000000, 0.0004611500000000 ] - [ -0.0003392200000000, 0.0006092900000000, 0.0002097300000000 ] - [ 0.0009368200000000, 0.0006465100000000, 0.0001023100000000 ] - [ 0.0003647400000000, -0.0001963500000000, -0.0000125600000000 ] - [ 0.0003197700000000, 0.0003884000000000, 0.0002174500000000 ] - [ 0.0003346000000000, 0.0004306600000000, 0.0002358600000000 ] - [ 0.0000395900000000, -0.0000652200000000, 0.0005563200000000 ] - [ -0.0006618300000000, 0.0014533200000000, -0.0011861900000000 ] - [ 0.0002044900000000, 0.0004656000000000, 0.0002387900000000 ] - [ 0.0003369600000000, 0.0003260400000000, 0.0001583100000000 ] - [ -0.0013191800000000, 0.0005138200000000, 0.0008702800000000 ] - [ -0.0003186700000000, 0.0004619900000000, -0.0003311200000000 ] - [ -0.0002537200000000, 0.0004045800000000, 0.0002411700000000 ] - [ -0.0002748400000000, 0.0003165500000000, -0.0001500700000000 ] - [ -0.0003302800000000, 0.0008825900000000, -0.0005201500000000 ] - [ 0.0002619200000000, 0.0002333400000000, -0.0001471500000000 ] - [ -0.0000872300000000, 0.0001475900000000, 0.0004130300000000 ] - [ 0.0001145700000000, 0.0002339300000000, 0.0000446200000000 ] - [ 0.0000230700000000, 0.0005624700000000, 0.0003610600000000 ] - [ -0.0001525800000000, 0.0002468600000000, 0.0000796400000000 ] - [ 0.0004541900000000, 0.0003876800000000, -0.0000651500000000 ] - [ 0.0004150400000000, 0.0003728400000000, -0.0000640400000000 ] - [ -0.0004266800000000, 0.0003526100000000, 0.0011005400000000 ] - [ 0.0000348900000000, 0.0000665000000000, -0.0005290300000000 ] - [ -0.0015521300000000, 0.0030329100000000, -0.0033882500000000 ] - [ 0.0003859600000000, -0.0004462500000000, 0.0002400000000000 ] - [ -0.0001335900000000, 0.0004014400000000, -0.0000638800000000 ] - [ -0.0001430400000000, 0.0003954100000000, -0.0002916000000000 ] - [ -0.0001104200000000, -0.0011044700000000, 0.0013930000000000 ] - [ -0.0003837000000000, -0.0002285000000000, -0.0009269600000000 ] - [ 0.0002743900000000, 0.0005554000000000, -0.0002072000000000 ] - [ -0.0000750400000000, 0.0007584900000000, 0.0000267400000000 ] - [ 0.0004997400000000, 0.0004635900000000, 0.0005095600000000 ] - [ 0.0000303100000000, 0.0001970200000000, -0.0001568900000000 ] - [ 0.0000074800000000, 0.0001622200000000, 0.0000793600000000 ] - [ 0.0001920300000000, 0.0004122900000000, -0.0001093600000000 ] - [ 0.0010916000000000, 0.0013930000000000, 0.0005253700000000 ] - [ 0.0006067900000000, 0.0003257000000000, 0.0005257400000000 ] - [ -0.0004328600000000, 0.0001303400000000, 0.0002195900000000 ] - [ -0.0004533500000000, 0.0002710200000000, 0.0000199700000000 ] - [ -0.0304314500000000, 0.0724350000000000, -0.1035560800000000 ] - [ -0.0005180400000000, 0.0028744400000000, 0.0045291300000000 ] - [ 0.0022121700000000, -0.0010602000000000, -0.0022296100000000 ] - [ 0.0001530100000000, -0.0000315300000000, 0.0002654800000000 ] - [ 0.0120207800000000, 0.0025951200000000, 0.0014390900000000 ] - [ -0.0023404000000000, -0.0022278500000000, 0.0035440400000000 ] - [ -0.0020051200000000, 0.0001828000000000, -0.0020125200000000 ] - [ 0.0037250900000000, -0.0037371800000000, 0.0034697800000000 ] - [ 0.0001617900000000, -0.0007486800000000, -0.0007287000000000 ] - [ 0.0001638900000000, -0.0009448400000000, -0.0002757400000000 ] - [ -0.0015472400000000, -0.0001364700000000, -0.0025831200000000 ] - [ 0.0000060900000000, 0.0010314100000000, 0.0008582800000000 ] - [ 0.0001041000000000, -0.0004197100000000, -0.0005779000000000 ] - [ 0.0001639500000000, -0.0004806800000000, -0.0002956500000000 ] - [ -0.0014788200000000, 0.0002240300000000, -0.0018108900000000 ] - [ -0.0029225800000000, -0.0028794900000000, 0.0031173600000000 ] - [ 0.0007474900000000, 0.0000110700000000, -0.0001546600000000 ] - [ -0.0005301000000000, 0.0008534800000000, 0.0006945100000000 ] - [ 0.0016464300000000, 0.0029116000000000, -0.0052183200000000 ] - [ -0.0015029000000000, 0.0010688900000000, 0.0025777900000000 ] - [ -0.0014177300000000, 0.0014659000000000, -0.0045571600000000 ] - [ 0.0025435100000000, -0.0009903300000000, 0.0036944500000000 ] - [ -0.0075016200000000, -0.0012194200000000, -0.0064276400000000 ] - [ -0.0025919200000000, 0.0066297300000000, 0.0066719000000000 ] - [ 0.0020806500000000, 0.0033559600000000, -0.0032331000000000 ] - [ 0.0048888200000000, 0.0000586500000000, 0.0037558000000000 ] - [ -0.0009135000000000, 0.0001970500000000, -0.0000722700000000 ] - [ -0.0007311200000000, -0.0002439200000000, 0.0006011200000000 ] - [ -0.0000087600000000, 0.0008231300000000, -0.0012257300000000 ] - [ 0.0012773900000000, -0.0000896900000000, 0.0022708400000000 ] - [ -0.0011992300000000, -0.0013939000000000, -0.0008346800000000 ] - [ 0.0004075700000000, 0.0006443900000000, 0.0009786500000000 ] - [ -0.0001921600000000, -0.0006364000000000, -0.0004271700000000 ] - [ -0.0002028300000000, -0.0004161100000000, 0.0002659900000000 ] - [ 0.0003597600000000, -0.0004835300000000, -0.0001932700000000 ] - [ 0.0005476200000000, -0.0011867600000000, 0.0001443500000000 ] - [ 0.0003321000000000, -0.0003297600000000, -0.0003132200000000 ] - [ 0.0003880800000000, -0.0007613300000000, 0.0002222500000000 ] - [ -0.0004593200000000, -0.0012796400000000, -0.0007386200000000 ] - [ -0.0006655600000000, -0.0010235900000000, 0.0005454800000000 ] - [ 0.0006545000000000, -0.0007277000000000, 0.0000234600000000 ] - [ 0.0004111600000000, -0.0009715400000000, 0.0002517600000000 ] - [ 0.0004945900000000, 0.0007785200000000, -0.0004724400000000 ] - [ -0.0005318600000000, -0.0003782700000000, 0.0006274100000000 ] - [ -0.0007798900000000, -0.0006238100000000, 0.0000539200000000 ] - [ -0.0008133700000000, -0.0004826100000000, 0.0003415800000000 ] - [ 0.0042364700000000, -0.0025667200000000, -0.0006443500000000 ] - [ 0.0007764700000000, -0.0000158200000000, 0.0008790000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008332900000000, 0.0006723900000000, 0.0004187700000000 ] - [ -0.0013073400000000, 0.0012285000000000, 0.0013893400000000 ] - [ 0.0021243000000000, -0.0002424000000000, 0.0005349400000000 ] - [ 0.0019260100000000, 0.0003748500000000, -0.0017331200000000 ] - [ 0.0012636500000000, 0.0005995500000000, 0.0011206400000000 ] - [ 0.0008068700000000, 0.0000566500000000, -0.0000154600000000 ] - [ -0.0131842700000000, 0.0075879400000000, -0.0028750600000000 ] - [ -0.0027721900000000, -0.0011895200000000, 0.0000428000000000 ] - [ -0.0004368400000000, 0.0002594400000000, 0.0009596800000000 ] - [ 0.0004158300000000, -0.0000764600000000, -0.0003226200000000 ] - [ -0.0002174100000000, -0.0012991200000000, 0.0008838400000000 ] - [ 0.0083221800000000, -0.0076023200000000, -0.0047863000000000 ] - [ -0.0003200300000000, 0.0002642700000000, -0.0001761800000000 ] - [ -0.0008157700000000, -0.0008288000000000, -0.0000840000000000 ] - [ 0.0033721800000000, -0.0039838700000000, 0.0007250900000000 ] - [ 0.0000975400000000, -0.0003870600000000, -0.0006161200000000 ] - [ 0.0025913500000000, -0.0002160600000000, -0.0004589300000000 ] - [ 0.0019772100000000, -0.0005061500000000, -0.0009716500000000 ] - [ -0.0025555200000000, -0.0006902100000000, 0.0000737500000000 ] - [ -0.0017133300000000, 0.0002172400000000, -0.0015827800000000 ] - [ 0.0003098700000000, 0.0008613700000000, -0.0000629700000000 ] - [ 0.0005309100000000, 0.0007359100000000, -0.0006332900000000 ] - [ 0.0066119300000000, 0.0027050600000000, -0.0055579400000000 ] - [ 0.0000730900000000, 0.0001599700000000, 0.0011185800000000 ] - [ -0.1575675700000000, -0.0586519600000000, 0.0933841800000000 ] - [ -0.0008545700000000, -0.0005515400000000, -0.0001892000000000 ] - [ 0.0002303700000000, 0.0005237200000000, -0.0000810600000000 ] - [ 0.0002294900000000, 0.0005102600000000, 0.0000000800000000 ] - [ 0.0024530900000000, -0.0012172100000000, 0.0006420800000000 ] - [ 0.0024523700000000, -0.0007805000000000, 0.0010283800000000 ] - [ -0.0004124500000000, 0.0005920200000000, 0.0000606500000000 ] - [ -0.0001810200000000, 0.0006528000000000, 0.0000927600000000 ] - [ 0.0001452500000000, 0.0005215600000000, 0.0001072700000000 ] - [ -0.0000536200000000, 0.0001660700000000, 0.0000410500000000 ] - [ 0.0000161800000000, 0.0004718100000000, 0.0000335100000000 ] - [ -0.0002132500000000, 0.0003275100000000, -0.0000347000000000 ] - [ 0.0092946200000000, 0.0122466400000000, 0.0081628100000000 ] - [ 0.0000845100000000, -0.0003990000000000, -0.0011251200000000 ] - [ -0.0003245200000000, 0.0010443300000000, -0.0004781700000000 ] - [ 0.0000174000000000, 0.0003015000000000, 0.0001728100000000 ] - [ -0.0024090900000000, -0.0000323100000000, -0.0005016200000000 ] - [ -0.0010985000000000, -0.0002747300000000, -0.0001078600000000 ] - [ 0.0007732100000000, 0.0002557200000000, 0.0001959500000000 ] - [ 0.0006901800000000, 0.0001658500000000, 0.0001102900000000 ] - [ 0.0014548800000000, -0.0009479000000000, -0.0003029600000000 ] - [ 0.0011755700000000, 0.0000358900000000, -0.0003254000000000 ] - [ -0.0007259500000000, 0.0003248000000000, 0.0000058600000000 ] - [ -0.0009198700000000, -0.0000304000000000, 0.0005166100000000 ] - [ 0.0050008700000000, 0.0038898200000000, 0.0062872400000000 ] - [ -0.0004074100000000, 0.0007745000000000, -0.0002799900000000 ] - [ -0.0004839000000000, 0.0007513700000000, -0.0001098400000000 ] - [ -0.0002644000000000, 0.0005538700000000, 0.0000926400000000 ] - [ 0.0031177300000000, 0.0022395500000000, -0.0028950300000000 ] - [ -0.0001462500000000, 0.0000644000000000, 0.0005531700000000 ] - [ 0.0003873500000000, 0.0009051100000000, -0.0000094900000000 ] - [ 0.0004017600000000, 0.0005254000000000, -0.0001336800000000 ] - [ 0.0011753100000000, 0.0007109400000000, -0.0002856500000000 ] - [ 0.0006283700000000, 0.0002618200000000, 0.0000557100000000 ] - [ -0.0013599200000000, 0.0017863100000000, 0.0003117800000000 ] - [ -0.0008030300000000, 0.0002587400000000, -0.0002950200000000 ] - [ 0.0002166800000000, -0.0007470400000000, 0.0000195800000000 ] - [ -0.0002334200000000, -0.0020427100000000, 0.0019821500000000 ] - [ -0.0004257500000000, 0.0003715100000000, 0.0002724400000000 ] - [ -0.0003413100000000, 0.0001976200000000, 0.0002611800000000 ] - [ 0.0001166100000000, 0.0001109600000000, -0.0001707300000000 ] - [ 0.0001163400000000, 0.0000785000000000, -0.0003200500000000 ] - [ 0.0017900000000000, 0.0000502100000000, 0.0007000800000000 ] - [ 0.0010811200000000, -0.0000274700000000, 0.0000090100000000 ] - [ -0.0001925000000000, 0.0000882300000000, -0.0002428900000000 ] - [ -0.0000135000000000, -0.0000103600000000, -0.0002317200000000 ] - [ -0.0032358200000000, -0.0015053100000000, 0.0001013200000000 ] - [ -0.0032630500000000, 0.0015556900000000, -0.0018692300000000 ] - [ 0.0081035400000000, 0.0027156200000000, -0.0023415100000000 ] - [ -0.0007704500000000, -0.0007593700000000, -0.0005530300000000 ] - [ 0.0022534100000000, -0.0006241200000000, 0.0025052200000000 ] - [ 0.0033653600000000, 0.0037260000000000, -0.0035684600000000 ] - [ 0.0003597900000000, 0.0004844900000000, 0.0004790500000000 ] - [ 0.0004451500000000, 0.0002070600000000, 0.0001297700000000 ] - [ 0.0000091800000000, -0.0008984600000000, 0.0002930700000000 ] - [ -0.0001363700000000, -0.0002598900000000, 0.0000214800000000 ] - [ 0.0004049500000000, -0.0010981000000000, -0.0004334800000000 ] - [ -0.0000854400000000, -0.0007957700000000, -0.0006820200000000 ] - [ -0.0045262700000000, 0.0017844800000000, -0.0034186900000000 ] - [ -0.0038905100000000, 0.0042405900000000, 0.0042198300000000 ] - [ -0.0001620100000000, -0.0007670300000000, -0.0005184300000000 ] - [ -0.0006477700000000, -0.0006425200000000, -0.0001105800000000 ] - [ 0.1462383600000000, 0.0405586100000000, -0.0849771600000000 ] - [ 0.0013806200000000, 0.0007772400000000, 0.0000987700000000 ] - [ 0.0063758100000000, 0.0009938200000000, -0.0002988600000000 ] - [ 0.0003311400000000, 0.0013554000000000, 0.0009497900000000 ] - [ 0.0002517800000000, -0.0003906000000000, -0.0003672000000000 ] - [ 0.0001532400000000, -0.0002954600000000, -0.0003171300000000 ] - [ -0.0014726300000000, 0.0009704600000000, -0.0010817100000000 ] - [ -0.0007228500000000, 0.0002823900000000, -0.0002752300000000 ] - [ -0.0001988600000000, -0.0004222900000000, -0.0001910900000000 ] - [ -0.0004315600000000, -0.0003642700000000, -0.0005489700000000 ] - [ -0.0030023400000000, 0.0032495800000000, -0.0011592600000000 ] - [ -0.0016983600000000, 0.0004967500000000, 0.0006843700000000 ] - [ 0.0036110400000000, 0.0030481700000000, -0.0029535200000000 ] - [ 0.0023890800000000, 0.0016410400000000, 0.0022003900000000 ] - [ -0.0037994300000000, -0.0037875800000000, -0.0009397800000000 ] - [ -0.0006770200000000, -0.0007363100000000, 0.0004043500000000 ] - [ 0.0038229300000000, -0.0048292700000000, -0.0048652800000000 ] - [ -0.0006024200000000, -0.0037101800000000, 0.0039122700000000 ] - [ 0.0014555500000000, -0.0001781000000000, -0.0000589400000000 ] - [ 0.0013183100000000, -0.0004944900000000, 0.0003062100000000 ] - [ -0.0063617100000000, 0.0019202600000000, -0.0025995800000000 ] - [ -0.0036757100000000, -0.0002044700000000, 0.0027020000000000 ] - [ -0.0012210600000000, -0.0005758400000000, 0.0000424200000000 ] - [ -0.0011184100000000, 0.0001635200000000, 0.0004591000000000 ] - [ -0.0049102300000000, 0.0041837500000000, 0.0052638600000000 ] - [ 0.0035481700000000, 0.0022088200000000, -0.0011126600000000 ] - [ -0.0019561800000000, -0.0017394600000000, -0.0001022800000000 ] - [ -0.0007911000000000, -0.0007544000000000, 0.0001072300000000 ] - [ 0.0012824100000000, -0.0012882100000000, 0.0008014100000000 ] - [ 0.0017708200000000, -0.0018124600000000, -0.0015272300000000 ] - [ -0.0006445600000000, 0.0002546100000000, -0.0000676900000000 ] - [ 0.0000198000000000, 0.0002566700000000, 0.0001455100000000 ] - [ 0.0010410400000000, 0.0001519000000000, 0.0001111500000000 ] - [ 0.0005733300000000, 0.0006039400000000, -0.0004269400000000 ] - [ -0.0054083900000000, -0.0086887000000000, -0.0053880600000000 ] - [ 0.0025586800000000, -0.0009965500000000, 0.0016880000000000 ] - [ -0.0010765300000000, -0.0008141000000000, 0.0003183300000000 ] - [ -0.0012275000000000, -0.0008628800000000, 0.0000599500000000 ] - [ -0.0040479700000000, -0.0017042600000000, 0.0016833600000000 ] - [ -0.0035227300000000, 0.0013107300000000, -0.0018291800000000 ] - [ 0.0010730600000000, -0.0011888900000000, 0.0002676200000000 ] - [ 0.0012643200000000, -0.0006996100000000, 0.0002572200000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000151300000000, -0.0005560100000000, -0.0001954900000000 ] - [ 0.0004623200000000, -0.0011195300000000, -0.0011737600000000 ] - [ -0.0012751000000000, 0.0001308600000000, -0.0003153300000000 ] - [ -0.0010814500000000, -0.0004940100000000, 0.0019574600000000 ] - [ -0.0004141700000000, -0.0004887300000000, -0.0009020400000000 ] - [ 0.0000420100000000, 0.0000567500000000, 0.0002347900000000 ] - [ 0.0125342600000000, -0.0077099600000000, 0.0030185700000000 ] - [ 0.0019144100000000, 0.0010771100000000, 0.0001735000000000 ] - [ 0.0011090600000000, -0.0004460100000000, -0.0008920600000000 ] - [ 0.0002572000000000, -0.0001055600000000, 0.0003907300000000 ] - [ -0.0004577400000000, 0.0014756300000000, -0.0008085200000000 ] - [ -0.0089426200000000, 0.0077411300000000, 0.0048290900000000 ] - [ -0.0003548500000000, -0.0004461900000000, 0.0002452500000000 ] - [ 0.0001380600000000, 0.0006434200000000, 0.0001507500000000 ] - [ -0.0026591900000000, 0.0041281600000000, -0.0006696300000000 ] - [ 0.0005741200000000, 0.0005672800000000, 0.0006821000000000 ] - [ -0.0025345400000000, 0.0002142700000000, 0.0008941500000000 ] - [ -0.0019083900000000, 0.0005044800000000, 0.0013962100000000 ] - [ 0.0024902300000000, 0.0007042800000000, 0.0003670800000000 ] - [ 0.0016440000000000, -0.0002176000000000, 0.0020114700000000 ] - [ 0.0005965500000000, -0.0011661500000000, 0.0005480400000000 ] - [ 0.0003736900000000, -0.0010250600000000, 0.0011035600000000 ] - [ -0.0075522500000000, -0.0024283600000000, 0.0060597100000000 ] - [ -0.0009771500000000, 0.0001409500000000, -0.0006393900000000 ] - [ 0.1634192800000000, 0.0615752600000000, -0.0982714900000000 ] - [ 0.0011823600000000, 0.0001583700000000, -0.0002720400000000 ] - [ -0.0005567000000000, -0.0001265000000000, -0.0003780400000000 ] - [ -0.0005580400000000, -0.0001144000000000, -0.0004605600000000 ] - [ -0.0027781000000000, 0.0008226900000000, -0.0011011100000000 ] - [ -0.0027787900000000, 0.0003837000000000, -0.0014896200000000 ] - [ 0.0007409500000000, -0.0001953400000000, -0.0005198900000000 ] - [ 0.0005091700000000, -0.0002571300000000, -0.0005528500000000 ] - [ -0.0001457300000000, -0.0005230600000000, 0.0000233100000000 ] - [ 0.0000526300000000, -0.0001686400000000, 0.0000896900000000 ] - [ -0.0000160400000000, -0.0004736800000000, 0.0000960600000000 ] - [ 0.0002128400000000, -0.0003293100000000, 0.0001649200000000 ] - [ -0.0085016200000000, -0.0120896000000000, -0.0077006000000000 ] - [ 0.0008207600000000, 0.0006968000000000, 0.0016048100000000 ] - [ -0.0005765700000000, -0.0013459700000000, 0.0009663300000000 ] - [ -0.0009208100000000, -0.0006025500000000, 0.0003097800000000 ] - [ 0.0015605600000000, 0.0001172800000000, 0.0007259500000000 ] - [ 0.0002568200000000, 0.0003853300000000, 0.0003209700000000 ] - [ 0.0000747100000000, -0.0003724400000000, 0.0000252000000000 ] - [ 0.0001575600000000, -0.0002833400000000, 0.0001117500000000 ] - [ -0.0006078000000000, 0.0010682900000000, 0.0005247700000000 ] - [ -0.0003237600000000, 0.0000826400000000, 0.0005444800000000 ] - [ -0.0001201300000000, -0.0004451200000000, 0.0002163000000000 ] - [ 0.0000723500000000, -0.0000916300000000, -0.0002899000000000 ] - [ -0.0042999300000000, -0.0040523200000000, -0.0061897100000000 ] - [ 0.0010731400000000, -0.0009498400000000, 0.0003471000000000 ] - [ -0.0001909000000000, -0.0005725200000000, 0.0001775800000000 ] - [ -0.0004094900000000, -0.0003739000000000, -0.0000227200000000 ] - [ -0.0037968000000000, -0.0024240300000000, 0.0029632300000000 ] - [ -0.0005334500000000, -0.0002450200000000, -0.0004784600000000 ] - [ 0.0002859300000000, -0.0007251600000000, 0.0000794600000000 ] - [ 0.0002696000000000, -0.0003481500000000, 0.0002053600000000 ] - [ -0.0011100500000000, -0.0007082000000000, 0.0007167700000000 ] - [ -0.0005632900000000, -0.0002602700000000, 0.0003761200000000 ] - [ 0.0012882800000000, -0.0017773800000000, 0.0001187300000000 ] - [ 0.0007362900000000, -0.0002596500000000, 0.0007251500000000 ] - [ 0.0006928000000000, 0.0004452000000000, 0.0004612800000000 ] - [ 0.0011411400000000, 0.0017226400000000, -0.0014766800000000 ] - [ -0.0004773700000000, -0.0000731000000000, 0.0002094400000000 ] - [ -0.0005600300000000, 0.0000998500000000, 0.0002201900000000 ] - [ 0.0002111500000000, -0.0005101800000000, -0.0002877800000000 ] - [ 0.0002108900000000, -0.0004771300000000, -0.0001396000000000 ] - [ -0.0021084700000000, 0.0003498100000000, -0.0011563300000000 ] - [ -0.0014033400000000, 0.0004275200000000, -0.0004648200000000 ] - [ -0.0001340600000000, -0.0004874000000000, -0.0002164500000000 ] - [ -0.0003124100000000, -0.0003890200000000, -0.0002272500000000 ] - [ 0.0035851600000000, 0.0018735600000000, -0.0006261300000000 ] - [ 0.0035582200000000, -0.0011720700000000, 0.0014450000000000 ] - [ -0.0079547700000000, -0.0026739200000000, 0.0024095100000000 ] - [ 0.0007658900000000, 0.0007637900000000, 0.0006856500000000 ] - [ -0.0022397900000000, 0.0006454700000000, -0.0023581500000000 ] - [ -0.0033619400000000, -0.0037048700000000, 0.0036917500000000 ] - [ 0.0005446100000000, -0.0001882200000000, 0.0000000300000000 ] - [ 0.0004603100000000, 0.0000888600000000, 0.0003492200000000 ] - [ -0.0009001600000000, 0.0005960000000000, 0.0001807500000000 ] - [ -0.0007637400000000, -0.0000376100000000, 0.0004594900000000 ] - [ -0.0007759800000000, 0.0010771100000000, -0.0004152200000000 ] - [ -0.0002757800000000, 0.0007766900000000, -0.0001595600000000 ] - [ 0.0048990700000000, -0.0017717000000000, 0.0025784700000000 ] - [ 0.0042661700000000, -0.0042134300000000, -0.0050700600000000 ] - [ 0.0005303500000000, 0.0007479500000000, -0.0003251900000000 ] - [ 0.0010143200000000, 0.0006209700000000, -0.0007343700000000 ] - [ -0.1526019300000000, -0.0437063600000000, 0.0890440600000000 ] - [ -0.0017504000000000, -0.0007656200000000, -0.0009474000000000 ] - [ -0.0068059000000000, -0.0008887400000000, -0.0006627600000000 ] - [ -0.0007392500000000, -0.0013810100000000, -0.0017827500000000 ] - [ 0.0001141200000000, 0.0004151900000000, -0.0004782500000000 ] - [ 0.0002124300000000, 0.0003205400000000, -0.0005284200000000 ] - [ 0.0018337800000000, -0.0010107300000000, 0.0002401400000000 ] - [ 0.0010799200000000, -0.0003103400000000, -0.0005736000000000 ] - [ -0.0001679700000000, 0.0004485100000000, -0.0006541400000000 ] - [ 0.0000640000000000, 0.0003898200000000, -0.0002991700000000 ] - [ 0.0023796500000000, -0.0032381800000000, 0.0010689300000000 ] - [ 0.0010800700000000, -0.0004921500000000, -0.0007857100000000 ] - [ -0.0029704400000000, -0.0030398000000000, 0.0028618000000000 ] - [ -0.0017629400000000, -0.0016363700000000, -0.0022914600000000 ] - [ 0.0047172400000000, 0.0037970000000000, 0.0007422800000000 ] - [ 0.0015761400000000, 0.0007388500000000, -0.0005897600000000 ] - [ -0.0047584900000000, 0.0048262800000000, 0.0046840500000000 ] - [ -0.0002978400000000, 0.0036948900000000, -0.0040842600000000 ] - [ 0.0002995300000000, 0.0002649500000000, 0.0004529400000000 ] - [ 0.0004348800000000, 0.0005821500000000, 0.0000876500000000 ] - [ 0.0045895000000000, -0.0020044200000000, 0.0029772100000000 ] - [ 0.0019245900000000, 0.0001128400000000, -0.0023024000000000 ] - [ -0.0005285300000000, 0.0006657000000000, 0.0003504500000000 ] - [ -0.0006310900000000, -0.0000735300000000, -0.0000633400000000 ] - [ 0.0067880900000000, -0.0043149900000000, -0.0050710700000000 ] - [ -0.0017788000000000, -0.0023035400000000, 0.0015048200000000 ] - [ 0.0013359300000000, 0.0017382800000000, 0.0000077100000000 ] - [ 0.0001724700000000, 0.0007522400000000, -0.0002063200000000 ] - [ -0.0006514200000000, 0.0012916700000000, -0.0009024300000000 ] - [ -0.0011439100000000, 0.0018102500000000, 0.0014241300000000 ] - [ 0.0015400100000000, -0.0002511200000000, -0.0001220300000000 ] - [ 0.0008800100000000, -0.0002560300000000, -0.0003324200000000 ] - [ -0.0019416300000000, -0.0001351900000000, -0.0002857400000000 ] - [ -0.0014713700000000, -0.0005920600000000, 0.0002342400000000 ] - [ 0.0072228700000000, 0.0088088000000000, 0.0057713600000000 ] - [ -0.0007871900000000, 0.0010790000000000, -0.0013002300000000 ] - [ -0.0006722400000000, 0.0007315000000000, 0.0000769500000000 ] - [ -0.0005221400000000, 0.0007787000000000, 0.0003339100000000 ] - [ 0.0023007100000000, 0.0017688200000000, -0.0012815700000000 ] - [ 0.0017702500000000, -0.0012313000000000, 0.0022123900000000 ] - [ 0.0006780900000000, 0.0011051300000000, 0.0001275100000000 ] - [ 0.0004884100000000, 0.0006172600000000, 0.0001364100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003043200000000, 0.0010264200000000, 0.0002801800000000 ] - [ -0.0006153500000000, 0.0008137500000000, 0.0007000900000000 ] - [ 0.0010671100000000, -0.0007439200000000, 0.0003852000000000 ] - [ 0.0003862200000000, -0.0004423600000000, 0.0001965400000000 ] - [ 0.0003892400000000, 0.0005979700000000, 0.0003693600000000 ] - [ 0.0005017300000000, 0.0002843000000000, 0.0001437000000000 ] - [ 0.0072349300000000, 0.0072676100000000, -0.0132777200000000 ] - [ -0.0003230300000000, -0.0009381600000000, 0.0008785400000000 ] - [ -0.0004454400000000, 0.0010716700000000, 0.0006367900000000 ] - [ 0.0001307900000000, 0.0003819400000000, 0.0001144800000000 ] - [ -0.0007190800000000, -0.0009314200000000, -0.0002430500000000 ] - [ -0.0015569500000000, 0.0011068800000000, 0.0007630000000000 ] - [ -0.0007720600000000, 0.0005730400000000, -0.0003920800000000 ] - [ -0.0003735000000000, 0.0005414200000000, 0.0002919100000000 ] - [ -0.0018608400000000, 0.0000251900000000, 0.0011178800000000 ] - [ 0.0002970000000000, -0.0003897500000000, 0.0002551500000000 ] - [ 0.0009959200000000, -0.0002299500000000, -0.0002607400000000 ] - [ -0.0001952100000000, 0.0000415100000000, 0.0006002900000000 ] - [ -0.0008753200000000, 0.0022375800000000, 0.0012380700000000 ] - [ -0.0011152100000000, 0.0003140500000000, -0.0007492200000000 ] - [ 0.0005916300000000, 0.0007157300000000, -0.0000284000000000 ] - [ 0.0005144600000000, 0.0016244500000000, -0.0013631500000000 ] - [ -0.0000092900000000, -0.0009904800000000, -0.0004250500000000 ] - [ -0.0001288700000000, -0.0003597000000000, 0.0005680600000000 ] - [ -0.0595748100000000, -0.0578928100000000, 0.0288493900000000 ] - [ -0.0001907500000000, -0.0011956500000000, -0.0000464300000000 ] - [ 0.0001500800000000, 0.0007241900000000, -0.0001407800000000 ] - [ 0.0001625200000000, 0.0007242700000000, -0.0000751700000000 ] - [ 0.0004242400000000, -0.0009772100000000, -0.0001807900000000 ] - [ 0.0008567200000000, -0.0009756400000000, 0.0002678000000000 ] - [ -0.0002313200000000, 0.0009701400000000, -0.0000591700000000 ] - [ -0.0002916500000000, 0.0008900300000000, 0.0001229700000000 ] - [ 0.0002268800000000, 0.0009267300000000, 0.0001375800000000 ] - [ -0.0000121400000000, 0.0008839800000000, 0.0002198900000000 ] - [ -0.0002028900000000, 0.0010413100000000, -0.0001320300000000 ] - [ -0.0001820300000000, 0.0007795100000000, 0.0000159200000000 ] - [ 0.0137024700000000, 0.0047326800000000, -0.0002139700000000 ] - [ 0.0005364700000000, -0.0010007100000000, -0.0006760600000000 ] - [ -0.0001054900000000, 0.0007230900000000, -0.0000864200000000 ] - [ -0.0001447700000000, 0.0003263000000000, 0.0001384700000000 ] - [ -0.0012141900000000, 0.0029688100000000, -0.0008100300000000 ] - [ -0.0004952100000000, 0.0002181800000000, 0.0005032700000000 ] - [ 0.0006622200000000, 0.0004933600000000, 0.0000815500000000 ] - [ 0.0004908700000000, 0.0004756700000000, -0.0001109600000000 ] - [ 0.0005228600000000, -0.0002204500000000, 0.0002088400000000 ] - [ 0.0003759200000000, -0.0001097500000000, -0.0000423100000000 ] - [ -0.0005707900000000, 0.0009215700000000, -0.0002174000000000 ] - [ -0.0005273500000000, 0.0010876700000000, -0.0003753700000000 ] - [ 0.0049708200000000, 0.0039555500000000, 0.0064156900000000 ] - [ 0.0004029800000000, -0.0005035000000000, -0.0005098200000000 ] - [ -0.0003919300000000, 0.0011093500000000, -0.0000827100000000 ] - [ -0.0001750700000000, 0.0007536800000000, 0.0001289500000000 ] - [ 0.0038375100000000, 0.0019583700000000, -0.0037815700000000 ] - [ 0.0000342400000000, -0.0002397400000000, 0.0006237400000000 ] - [ 0.0005182200000000, 0.0012270600000000, -0.0001377100000000 ] - [ 0.0006920900000000, 0.0009268400000000, -0.0003883500000000 ] - [ 0.0004693900000000, 0.0003115000000000, -0.0002734900000000 ] - [ 0.0001981100000000, 0.0001996900000000, 0.0002842000000000 ] - [ -0.0006328500000000, 0.0016495800000000, 0.0005095900000000 ] - [ 0.0002562200000000, 0.0002411000000000, 0.0000015000000000 ] - [ 0.0000527700000000, -0.0001974800000000, 0.0004911900000000 ] - [ 0.0000735700000000, 0.0027902800000000, -0.0030170000000000 ] - [ -0.0005849400000000, 0.0007854500000000, 0.0004450700000000 ] - [ -0.0006723100000000, 0.0007003000000000, 0.0004381500000000 ] - [ 0.0004425500000000, 0.0005363300000000, -0.0004615800000000 ] - [ 0.0004751600000000, 0.0005359700000000, -0.0004825000000000 ] - [ -0.0003116500000000, -0.0004585800000000, -0.0003299500000000 ] - [ -0.0003917000000000, -0.0003996600000000, -0.0001010100000000 ] - [ -0.0004517600000000, 0.0003379400000000, -0.0003452000000000 ] - [ -0.0003530400000000, 0.0003159800000000, -0.0003157300000000 ] - [ -0.0011975600000000, -0.0001722500000000, 0.0034627400000000 ] - [ 0.0018577500000000, -0.0001685000000000, -0.0043808900000000 ] - [ 0.0020338700000000, -0.0019391700000000, -0.0019232800000000 ] - [ -0.0004121300000000, -0.0014917900000000, 0.0001442500000000 ] - [ 0.0014596000000000, -0.0034081100000000, 0.0011894800000000 ] - [ -0.0014586100000000, -0.0029136200000000, 0.0018254300000000 ] - [ 0.0003071700000000, 0.0010290300000000, 0.0008020100000000 ] - [ 0.0004387000000000, 0.0009147200000000, 0.0005967800000000 ] - [ -0.0014535200000000, -0.0001944600000000, 0.0011506800000000 ] - [ -0.0007575900000000, -0.0003270600000000, 0.0002689200000000 ] - [ 0.0001689200000000, -0.0013743100000000, -0.0006178400000000 ] - [ 0.0005527900000000, -0.0010065300000000, -0.0005663400000000 ] - [ -0.0024439100000000, 0.0022189200000000, -0.0020793400000000 ] - [ -0.0005578500000000, 0.0013279000000000, -0.0002561200000000 ] - [ -0.0002776300000000, -0.0009212500000000, -0.0005319000000000 ] - [ -0.0005912200000000, -0.0008503000000000, -0.0003357000000000 ] - [ 0.0398784300000000, 0.0388167800000000, -0.0245093100000000 ] - [ 0.0004731500000000, 0.0021830100000000, -0.0004771100000000 ] - [ 0.0024705700000000, -0.0037805700000000, 0.0054300400000000 ] - [ 0.0011705100000000, -0.0002158100000000, -0.0014734500000000 ] - [ 0.0006275500000000, -0.0008564900000000, -0.0003260000000000 ] - [ 0.0005383100000000, -0.0008434400000000, -0.0003736600000000 ] - [ 0.0011555400000000, 0.0011995300000000, -0.0009087600000000 ] - [ 0.0012957100000000, 0.0008915200000000, 0.0000502900000000 ] - [ -0.0005632900000000, -0.0011983700000000, -0.0000839500000000 ] - [ -0.0004240400000000, -0.0011352000000000, -0.0001827800000000 ] - [ 0.0003445600000000, -0.0005785900000000, -0.0005712200000000 ] - [ -0.0003235100000000, 0.0001526700000000, 0.0003335900000000 ] - [ 0.0040346300000000, -0.0039427000000000, 0.0010577700000000 ] - [ 0.0009471000000000, 0.0000163300000000, -0.0001089100000000 ] - [ -0.0016561600000000, -0.0009911800000000, 0.0008638500000000 ] - [ 0.0002123000000000, 0.0000390000000000, -0.0002495200000000 ] - [ -0.0008136700000000, -0.0032604700000000, -0.0037339600000000 ] - [ -0.0020241000000000, -0.0038840600000000, 0.0043207400000000 ] - [ 0.0012059700000000, -0.0019145000000000, -0.0000382100000000 ] - [ 0.0010699400000000, -0.0013132900000000, 0.0002211500000000 ] - [ -0.0005557600000000, 0.0027849100000000, 0.0009468900000000 ] - [ -0.0005263700000000, 0.0009327100000000, -0.0005878800000000 ] - [ -0.0006598900000000, -0.0012641700000000, 0.0003745800000000 ] - [ -0.0007486700000000, -0.0009487300000000, 0.0000642100000000 ] - [ 0.0000316400000000, 0.0077935500000000, 0.0022075900000000 ] - [ 0.0022869300000000, 0.0030879600000000, 0.0010677100000000 ] - [ -0.0015818900000000, -0.0017281100000000, 0.0001052300000000 ] - [ -0.0005070100000000, -0.0004349100000000, -0.0001237500000000 ] - [ -0.0003820400000000, -0.0015093400000000, 0.0013049700000000 ] - [ 0.0010777900000000, -0.0020027100000000, -0.0015193100000000 ] - [ 0.0008133400000000, -0.0007236600000000, 0.0000846700000000 ] - [ 0.0005316900000000, -0.0003494900000000, -0.0001122400000000 ] - [ 0.0009588400000000, -0.0020699200000000, -0.0011126500000000 ] - [ -0.0009411600000000, -0.0016984200000000, 0.0007584100000000 ] - [ -0.0074958000000000, 0.0014518700000000, -0.0017771400000000 ] - [ -0.0008552600000000, 0.0014624400000000, 0.0006284400000000 ] - [ -0.0010030800000000, -0.0014076700000000, 0.0003212300000000 ] - [ -0.0011473100000000, -0.0013460000000000, 0.0000281200000000 ] - [ -0.0016860300000000, 0.0020432100000000, 0.0020335400000000 ] - [ -0.0023392100000000, 0.0024575900000000, -0.0015014300000000 ] - [ 0.0008627400000000, -0.0018170100000000, 0.0003742700000000 ] - [ 0.0009374200000000, -0.0014705600000000, 0.0001549700000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005430900000000, -0.0009052500000000, -0.0000569700000000 ] - [ -0.0002331200000000, -0.0006889000000000, -0.0004740300000000 ] - [ -0.0002237600000000, 0.0006242800000000, -0.0001616300000000 ] - [ 0.0004660000000000, 0.0003288400000000, 0.0000156800000000 ] - [ 0.0004584600000000, -0.0004766800000000, -0.0001459400000000 ] - [ 0.0003454300000000, -0.0001657300000000, 0.0000770400000000 ] - [ -0.0081976700000000, -0.0074152300000000, 0.0136682100000000 ] - [ -0.0005205400000000, 0.0008228600000000, -0.0006566700000000 ] - [ 0.0011205400000000, -0.0012463300000000, -0.0005648200000000 ] - [ 0.0005421700000000, -0.0005581700000000, -0.0000443200000000 ] - [ 0.0000439400000000, 0.0011073400000000, 0.0003147400000000 ] - [ 0.0008449000000000, -0.0008928600000000, -0.0006740000000000 ] - [ 0.0001011800000000, -0.0007507700000000, 0.0004628200000000 ] - [ -0.0002990400000000, -0.0007158600000000, -0.0002241700000000 ] - [ 0.0025505800000000, 0.0001544500000000, -0.0010530700000000 ] - [ 0.0003766200000000, 0.0005701400000000, -0.0001846700000000 ] - [ -0.0009275800000000, 0.0002315500000000, 0.0006930100000000 ] - [ 0.0002541600000000, -0.0000380800000000, -0.0001683200000000 ] - [ 0.0008122900000000, -0.0022761700000000, -0.0008188800000000 ] - [ 0.0010526300000000, -0.0003149400000000, 0.0011831600000000 ] - [ 0.0003112800000000, -0.0010123600000000, 0.0005104200000000 ] - [ 0.0003882600000000, -0.0019196600000000, 0.0018426900000000 ] - [ -0.0008562700000000, 0.0013086100000000, 0.0008762900000000 ] - [ -0.0007746200000000, 0.0006581900000000, -0.0000878200000000 ] - [ 0.0606013000000000, 0.0570510800000000, -0.0300157800000000 ] - [ 0.0005196400000000, 0.0007940800000000, -0.0004146000000000 ] - [ -0.0004750100000000, -0.0003231900000000, -0.0003170100000000 ] - [ -0.0004881500000000, -0.0003229900000000, -0.0003828000000000 ] - [ -0.0007401900000000, 0.0005720600000000, -0.0002761900000000 ] - [ -0.0011837500000000, 0.0005738700000000, -0.0007282000000000 ] - [ 0.0005566500000000, -0.0005698000000000, -0.0003987700000000 ] - [ 0.0006186300000000, -0.0004888400000000, -0.0005806000000000 ] - [ -0.0002253100000000, -0.0009222300000000, -0.0000065500000000 ] - [ 0.0000143000000000, -0.0008804500000000, -0.0000904100000000 ] - [ 0.0002042700000000, -0.0010381300000000, 0.0002632700000000 ] - [ 0.0001817400000000, -0.0007758100000000, 0.0001143400000000 ] - [ -0.0129633000000000, -0.0044258800000000, 0.0007326200000000 ] - [ 0.0003643100000000, 0.0012958200000000, 0.0011515000000000 ] - [ -0.0007996000000000, -0.0010181100000000, 0.0005685800000000 ] - [ -0.0007591100000000, -0.0006227700000000, 0.0003433500000000 ] - [ 0.0003474500000000, -0.0027812000000000, 0.0010042100000000 ] - [ -0.0003537500000000, -0.0001106000000000, -0.0002864100000000 ] - [ 0.0001861600000000, -0.0006079600000000, 0.0001403100000000 ] - [ 0.0003564400000000, -0.0005904500000000, 0.0003318300000000 ] - [ 0.0003277000000000, 0.0003305600000000, 0.0000116100000000 ] - [ 0.0004713600000000, 0.0002242100000000, 0.0002605900000000 ] - [ -0.0002768200000000, -0.0010311400000000, 0.0004383200000000 ] - [ -0.0003191200000000, -0.0011995300000000, 0.0005955700000000 ] - [ -0.0042434100000000, -0.0040833200000000, -0.0062674700000000 ] - [ 0.0002709000000000, 0.0003189600000000, 0.0005729100000000 ] - [ -0.0002806800000000, -0.0009244800000000, 0.0001527400000000 ] - [ -0.0004968300000000, -0.0005710600000000, -0.0000589600000000 ] - [ -0.0044812300000000, -0.0021193500000000, 0.0038109800000000 ] - [ -0.0007056700000000, 0.0000561800000000, -0.0005501500000000 ] - [ 0.0001560600000000, -0.0010416200000000, 0.0002072300000000 ] - [ -0.0000152500000000, -0.0007419400000000, 0.0004542600000000 ] - [ -0.0004047800000000, -0.0003109400000000, 0.0007023200000000 ] - [ -0.0001328500000000, -0.0001996900000000, 0.0001473800000000 ] - [ 0.0005658100000000, -0.0016395100000000, -0.0000763400000000 ] - [ -0.0003179300000000, -0.0002412700000000, 0.0004262800000000 ] - [ 0.0008502100000000, -0.0001079200000000, -0.0000013600000000 ] - [ 0.0008239200000000, -0.0030598100000000, 0.0034701100000000 ] - [ -0.0003210700000000, -0.0004825000000000, 0.0000383800000000 ] - [ -0.0002329500000000, -0.0003990800000000, 0.0000442800000000 ] - [ -0.0001126400000000, -0.0009304200000000, 0.0000011200000000 ] - [ -0.0001456600000000, -0.0009308400000000, 0.0000216800000000 ] - [ -0.0000123300000000, 0.0008534500000000, -0.0001256300000000 ] - [ 0.0000626900000000, 0.0007922200000000, -0.0003590100000000 ] - [ 0.0001235300000000, -0.0007333200000000, -0.0001145400000000 ] - [ 0.0000251100000000, -0.0007115800000000, -0.0001435500000000 ] - [ 0.0015309200000000, 0.0005504300000000, -0.0039091200000000 ] - [ -0.0015207600000000, 0.0005542500000000, 0.0038854500000000 ] - [ -0.0019972200000000, 0.0019278400000000, 0.0020512100000000 ] - [ 0.0004099000000000, 0.0014833100000000, -0.0000123700000000 ] - [ -0.0014554200000000, 0.0033749600000000, -0.0010488600000000 ] - [ 0.0014493300000000, 0.0028928800000000, -0.0016896200000000 ] - [ 0.0005956600000000, -0.0007240500000000, -0.0003157700000000 ] - [ 0.0004650200000000, -0.0006135600000000, -0.0001151300000000 ] - [ 0.0005472400000000, -0.0001107300000000, -0.0006602200000000 ] - [ -0.0001451000000000, 0.0000242800000000, 0.0002112900000000 ] - [ -0.0005330000000000, 0.0013458800000000, -0.0002295400000000 ] - [ -0.0009188500000000, 0.0009767000000000, -0.0002796100000000 ] - [ 0.0028119300000000, -0.0021931000000000, 0.0012335700000000 ] - [ 0.0009056500000000, -0.0012787300000000, -0.0005620300000000 ] - [ 0.0006448700000000, 0.0008937700000000, -0.0003144600000000 ] - [ 0.0009563700000000, 0.0008224700000000, -0.0005094100000000 ] - [ -0.0409424800000000, -0.0386228100000000, 0.0241046500000000 ] - [ -0.0008393900000000, -0.0021512300000000, -0.0003645900000000 ] - [ -0.0028098100000000, 0.0037358600000000, -0.0061985900000000 ] - [ -0.0015435400000000, 0.0002079800000000, 0.0006337900000000 ] - [ -0.0002570500000000, 0.0008752500000000, -0.0005192900000000 ] - [ -0.0001685200000000, 0.0008623700000000, -0.0004716800000000 ] - [ -0.0007879100000000, -0.0012111200000000, 0.0000533900000000 ] - [ -0.0009206200000000, -0.0009092800000000, -0.0008870900000000 ] - [ 0.0001960700000000, 0.0012161500000000, -0.0007587900000000 ] - [ 0.0000548100000000, 0.0011536600000000, -0.0006620600000000 ] - [ -0.0009593000000000, 0.0005676900000000, 0.0004849600000000 ] - [ -0.0003014300000000, -0.0001562600000000, -0.0004335500000000 ] - [ -0.0034292400000000, 0.0039589900000000, -0.0011838700000000 ] - [ -0.0003304500000000, -0.0000235800000000, 0.0000057000000000 ] - [ 0.0025515100000000, 0.0009761400000000, -0.0010691300000000 ] - [ 0.0006933700000000, -0.0000426900000000, 0.0000658300000000 ] - [ -0.0000612900000000, 0.0032443000000000, 0.0035443000000000 ] - [ 0.0011301900000000, 0.0038776100000000, -0.0044985000000000 ] - [ 0.0005392000000000, 0.0020005400000000, 0.0004348800000000 ] - [ 0.0006808900000000, 0.0013927900000000, 0.0001720300000000 ] - [ -0.0011970200000000, -0.0028628300000000, -0.0005591800000000 ] - [ -0.0012194000000000, -0.0010063800000000, 0.0009766400000000 ] - [ -0.0010919800000000, 0.0013431000000000, 0.0000200500000000 ] - [ -0.0010022400000000, 0.0010277800000000, 0.0003306200000000 ] - [ 0.0017622500000000, -0.0078287700000000, -0.0018351900000000 ] - [ -0.0005237100000000, -0.0031675500000000, -0.0006637800000000 ] - [ 0.0009513600000000, 0.0017198300000000, -0.0002022100000000 ] - [ -0.0001147300000000, 0.0004343800000000, 0.0000256500000000 ] - [ 0.0009931100000000, 0.0014999100000000, -0.0013908900000000 ] - [ -0.0004473800000000, 0.0019923400000000, 0.0014088800000000 ] - [ 0.0000917600000000, 0.0007229400000000, -0.0002729200000000 ] - [ 0.0003713700000000, 0.0003527300000000, -0.0000745000000000 ] - [ -0.0018487700000000, 0.0020555600000000, 0.0009065200000000 ] - [ 0.0000343500000000, 0.0016938700000000, -0.0009350900000000 ] - [ 0.0093131500000000, -0.0012206900000000, 0.0022106200000000 ] - [ 0.0025987300000000, -0.0013663000000000, -0.0002314700000000 ] - [ -0.0007494200000000, 0.0013166900000000, 0.0000747300000000 ] - [ -0.0006048000000000, 0.0012550200000000, 0.0003651100000000 ] - [ -0.0000679700000000, -0.0019467500000000, -0.0016270800000000 ] - [ 0.0005760700000000, -0.0023508300000000, 0.0018847700000000 ] - [ 0.0008869300000000, 0.0017238800000000, 0.0000201100000000 ] - [ 0.0008132500000000, 0.0013791000000000, 0.0002406400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002993900000000, -0.0007775400000000, -0.0003309100000000 ] - [ 0.0002514400000000, -0.0002978600000000, -0.0004564600000000 ] - [ 0.0002064600000000, 0.0003748500000000, -0.0004384900000000 ] - [ -0.0006715100000000, -0.0004298900000000, 0.0015516400000000 ] - [ -0.0001580800000000, 0.0000221200000000, -0.0003792200000000 ] - [ 0.0002465800000000, 0.0000987700000000, 0.0003433200000000 ] - [ -0.0028465400000000, -0.0116356400000000, 0.0100951400000000 ] - [ 0.0012739500000000, 0.0007190500000000, 0.0011982600000000 ] - [ 0.0011617200000000, -0.0002691300000000, -0.0009110900000000 ] - [ 0.0002463100000000, -0.0000082800000000, 0.0004836000000000 ] - [ 0.0002521400000000, 0.0000998800000000, -0.0004080600000000 ] - [ -0.0097971800000000, 0.0088765400000000, 0.0062012500000000 ] - [ -0.0001753200000000, -0.0003311900000000, 0.0001562800000000 ] - [ 0.0000317300000000, 0.0007427300000000, 0.0001339900000000 ] - [ -0.0003188000000000, 0.0020041400000000, -0.0033635500000000 ] - [ 0.0013296300000000, -0.0000501700000000, 0.0016021600000000 ] - [ -0.0005200300000000, -0.0001017500000000, 0.0000401900000000 ] - [ -0.0015899400000000, 0.0006407100000000, 0.0010501000000000 ] - [ 0.0009886900000000, 0.0010303700000000, -0.0002436200000000 ] - [ 0.0017932900000000, -0.0003830100000000, 0.0022335700000000 ] - [ 0.0004591600000000, -0.0002838800000000, 0.0001408000000000 ] - [ 0.0003122400000000, -0.0018810700000000, 0.0020476500000000 ] - [ -0.0053045300000000, -0.0017606200000000, 0.0039686400000000 ] - [ -0.0006170600000000, 0.0003799600000000, 0.0001026200000000 ] - [ 0.0971409700000000, 0.0299203000000000, -0.0994913800000000 ] - [ 0.0002051200000000, -0.0000164500000000, 0.0010611500000000 ] - [ -0.0003939800000000, 0.0000457500000000, -0.0003072000000000 ] - [ -0.0003124800000000, 0.0001111700000000, -0.0003068100000000 ] - [ -0.0014217300000000, 0.0002982100000000, -0.0005991200000000 ] - [ -0.0010318900000000, -0.0001517100000000, -0.0005972700000000 ] - [ 0.0004541100000000, 0.0000292500000000, -0.0004918800000000 ] - [ 0.0004876800000000, -0.0001531500000000, -0.0004953500000000 ] - [ 0.0000052100000000, -0.0001968500000000, 0.0000052100000000 ] - [ 0.0000133000000000, -0.0000101600000000, 0.0000659600000000 ] - [ 0.0000075800000000, -0.0001569800000000, -0.0000293900000000 ] - [ 0.0001514600000000, -0.0001636600000000, 0.0002646600000000 ] - [ 0.0058298800000000, -0.0024868200000000, -0.0124519600000000 ] - [ 0.0007061000000000, 0.0013049900000000, 0.0022103800000000 ] - [ -0.0008164900000000, -0.0007231600000000, 0.0001637400000000 ] - [ -0.0008115800000000, -0.0003208300000000, 0.0003797600000000 ] - [ -0.0009899100000000, -0.0021911400000000, -0.0014279400000000 ] - [ -0.0001129400000000, 0.0019034400000000, 0.0021046300000000 ] - [ 0.0004499300000000, -0.0000884300000000, 0.0001046900000000 ] - [ 0.0003543700000000, -0.0002682200000000, 0.0001903300000000 ] - [ -0.0000087200000000, 0.0007138400000000, 0.0000725100000000 ] - [ 0.0003210900000000, -0.0000147000000000, 0.0003543000000000 ] - [ -0.0002959100000000, -0.0003227000000000, 0.0000219800000000 ] - [ -0.0005872000000000, -0.0005903300000000, 0.0006596200000000 ] - [ 0.0004211700000000, 0.0000035500000000, 0.0002245600000000 ] - [ 0.0003708100000000, -0.0009932200000000, -0.0001755000000000 ] - [ -0.0004714300000000, -0.0000102200000000, -0.0001969400000000 ] - [ -0.0002511800000000, -0.0001056900000000, 0.0002233300000000 ] - [ 0.0012861700000000, 0.0005176900000000, -0.0014829500000000 ] - [ -0.0012159900000000, -0.0006295500000000, 0.0008638500000000 ] - [ 0.0003668700000000, 0.0000809700000000, 0.0000013400000000 ] - [ 0.0001567700000000, -0.0003392700000000, 0.0002366800000000 ] - [ 0.0003593600000000, -0.0002236600000000, -0.0001018900000000 ] - [ -0.0002303100000000, -0.0000303400000000, 0.0005256000000000 ] - [ -0.0001733600000000, 0.0001462300000000, 0.0000209800000000 ] - [ -0.0001078600000000, -0.0004148800000000, 0.0003619100000000 ] - [ -0.0000264600000000, 0.0009342000000000, -0.0002317600000000 ] - [ 0.0011695100000000, -0.0035144900000000, 0.0034035200000000 ] - [ -0.0004496000000000, -0.0001046600000000, 0.0000759200000000 ] - [ -0.0003484100000000, 0.0000481200000000, 0.0003027600000000 ] - [ 0.0000745100000000, -0.0004507600000000, -0.0001078300000000 ] - [ 0.0002234600000000, -0.0004296900000000, -0.0001075800000000 ] - [ -0.0010908800000000, 0.0002998100000000, -0.0011766400000000 ] - [ -0.0004013800000000, 0.0000699500000000, 0.0003378200000000 ] - [ -0.0001512000000000, -0.0003138100000000, -0.0002713400000000 ] - [ -0.0001620700000000, -0.0002848500000000, -0.0001454100000000 ] - [ -0.0015043400000000, 0.0043630300000000, 0.0057818700000000 ] - [ 0.0005292700000000, -0.0034470700000000, 0.0056734400000000 ] - [ -0.0036867400000000, -0.0020362100000000, -0.0019763000000000 ] - [ 0.0007575800000000, 0.0008954600000000, 0.0019331100000000 ] - [ 0.0008993100000000, 0.0007356600000000, -0.0000592000000000 ] - [ -0.0038150600000000, -0.0044681400000000, 0.0038897200000000 ] - [ 0.0004833100000000, -0.0001497700000000, -0.0000143400000000 ] - [ 0.0004914600000000, -0.0000551100000000, 0.0002194300000000 ] - [ 0.0006947600000000, -0.0002566000000000, -0.0013812800000000 ] - [ -0.0008099800000000, -0.0001209000000000, 0.0009399200000000 ] - [ -0.0001932300000000, 0.0007102700000000, 0.0000406600000000 ] - [ -0.0007811700000000, 0.0003648500000000, -0.0005555200000000 ] - [ 0.0012727600000000, -0.0008486400000000, 0.0005053000000000 ] - [ 0.0026799600000000, -0.0025175600000000, -0.0037948100000000 ] - [ 0.0004087400000000, 0.0002631900000000, -0.0004726100000000 ] - [ 0.0007884200000000, 0.0004473200000000, -0.0006454500000000 ] - [ -0.0849357300000000, -0.0252137500000000, 0.0768101600000000 ] - [ -0.0016704500000000, -0.0007323300000000, -0.0030986800000000 ] - [ -0.0046512000000000, 0.0085248500000000, -0.0017771100000000 ] - [ 0.0030302900000000, -0.0028192500000000, -0.0033658600000000 ] - [ 0.0000482600000000, 0.0001995400000000, -0.0003227900000000 ] - [ 0.0001717100000000, 0.0002822000000000, -0.0004726000000000 ] - [ 0.0007194900000000, -0.0011647200000000, 0.0014828500000000 ] - [ -0.0002089700000000, -0.0001919300000000, -0.0014022000000000 ] - [ -0.0000333800000000, 0.0004602500000000, -0.0004984800000000 ] - [ -0.0001781600000000, 0.0004452600000000, -0.0005881700000000 ] - [ 0.0016032700000000, -0.0030581400000000, 0.0022502100000000 ] - [ 0.0000290300000000, 0.0000463000000000, -0.0005255000000000 ] - [ -0.0025708200000000, 0.0008218300000000, 0.0027487400000000 ] - [ -0.0015329800000000, -0.0017142800000000, -0.0030812500000000 ] - [ 0.0017845500000000, 0.0015180200000000, 0.0017909000000000 ] - [ 0.0012851300000000, 0.0001524100000000, -0.0009983200000000 ] - [ -0.0029489500000000, 0.0001904900000000, 0.0013454400000000 ] - [ 0.0004102800000000, 0.0047052800000000, -0.0056232100000000 ] - [ 0.0005273800000000, -0.0001274800000000, 0.0004899100000000 ] - [ 0.0004446000000000, 0.0004897100000000, 0.0000636400000000 ] - [ -0.0000722700000000, -0.0001998600000000, 0.0026903400000000 ] - [ 0.0012356800000000, 0.0004848600000000, -0.0031823100000000 ] - [ -0.0008126200000000, 0.0002601500000000, 0.0004290100000000 ] - [ -0.0007762400000000, -0.0002198000000000, -0.0001630500000000 ] - [ 0.0074639300000000, -0.0024655800000000, 0.0063107800000000 ] - [ -0.0027931500000000, -0.0001761000000000, -0.0038202700000000 ] - [ -0.0003850300000000, -0.0002062600000000, 0.0001767200000000 ] - [ -0.0000456500000000, 0.0005125000000000, -0.0004249100000000 ] - [ 0.0009465000000000, 0.0009952500000000, 0.0003109800000000 ] - [ 0.0000252100000000, -0.0002966800000000, -0.0002759500000000 ] - [ 0.0000411900000000, 0.0006474400000000, 0.0000683300000000 ] - [ 0.0005356800000000, -0.0002406500000000, -0.0004470500000000 ] - [ -0.0008536300000000, 0.0004312200000000, 0.0015119000000000 ] - [ 0.0002750500000000, 0.0009357600000000, -0.0019950900000000 ] - [ -0.0004715500000000, 0.0003759400000000, 0.0068232400000000 ] - [ 0.0013983700000000, 0.0020927900000000, -0.0034414600000000 ] - [ -0.0008111000000000, 0.0002545900000000, 0.0003719300000000 ] - [ -0.0008230600000000, 0.0001735900000000, 0.0000550600000000 ] - [ 0.0005096300000000, 0.0021297700000000, 0.0013010200000000 ] - [ -0.0006607400000000, -0.0003441900000000, -0.0008077400000000 ] - [ 0.0008566400000000, 0.0001961300000000, 0.0003046900000000 ] - [ 0.0007313400000000, 0.0004589100000000, 0.0000333800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0005467600000000, 0.0008905600000000, 0.0005496100000000 ] - [ -0.0010974300000000, 0.0004154600000000, 0.0006796700000000 ] - [ 0.0006462000000000, -0.0004938200000000, 0.0006635400000000 ] - [ 0.0015190500000000, 0.0003123700000000, -0.0013341500000000 ] - [ 0.0010062400000000, 0.0000956800000000, 0.0006030000000000 ] - [ 0.0006007100000000, 0.0000163100000000, -0.0001243500000000 ] - [ 0.0018764200000000, 0.0114063000000000, -0.0097897200000000 ] - [ -0.0021213100000000, -0.0008423300000000, -0.0009780100000000 ] - [ -0.0004944600000000, 0.0000911600000000, 0.0009863000000000 ] - [ 0.0004294800000000, -0.0001738000000000, -0.0004173500000000 ] - [ -0.0009264600000000, 0.0000762900000000, 0.0004773700000000 ] - [ 0.0091946300000000, -0.0087762100000000, -0.0061945200000000 ] - [ -0.0005006400000000, 0.0001544000000000, -0.0000914500000000 ] - [ -0.0007056400000000, -0.0009272500000000, -0.0000619000000000 ] - [ 0.0009742600000000, -0.0018341900000000, 0.0034659600000000 ] - [ -0.0006549400000000, 0.0002284100000000, -0.0015359600000000 ] - [ 0.0005915700000000, 0.0001001000000000, 0.0003876900000000 ] - [ 0.0016560200000000, -0.0006435700000000, -0.0006193000000000 ] - [ -0.0010537800000000, -0.0010247000000000, 0.0006845200000000 ] - [ -0.0018572800000000, 0.0003819200000000, -0.0018046400000000 ] - [ 0.0004449800000000, -0.0000125300000000, 0.0003425800000000 ] - [ 0.0005904500000000, 0.0015800200000000, -0.0015653200000000 ] - [ 0.0044043300000000, 0.0020584600000000, -0.0034923700000000 ] - [ -0.0002882300000000, -0.0000822200000000, 0.0003840200000000 ] - [ -0.0944641100000000, -0.0289572200000000, 0.0983936300000000 ] - [ 0.0001221200000000, -0.0003843700000000, -0.0015229400000000 ] - [ 0.0000668100000000, 0.0003532700000000, -0.0001522100000000 ] - [ -0.0000148800000000, 0.0002872900000000, -0.0001516900000000 ] - [ 0.0010968000000000, -0.0006974200000000, 0.0001401800000000 ] - [ 0.0007117900000000, -0.0002469300000000, 0.0001420000000000 ] - [ -0.0001268200000000, 0.0003689600000000, 0.0000330100000000 ] - [ -0.0001583300000000, 0.0005505800000000, 0.0000350400000000 ] - [ -0.0000047500000000, 0.0001977800000000, 0.0001243500000000 ] - [ -0.0000136400000000, 0.0000104400000000, 0.0000655200000000 ] - [ -0.0000080000000000, 0.0001583100000000, 0.0001602700000000 ] - [ -0.0001515700000000, 0.0001638500000000, -0.0001350700000000 ] - [ -0.0048415100000000, 0.0027786600000000, 0.0128824100000000 ] - [ 0.0001945800000000, -0.0010108300000000, -0.0017366200000000 ] - [ -0.0000892700000000, 0.0004270100000000, 0.0003169400000000 ] - [ -0.0000924600000000, 0.0000215500000000, 0.0001042500000000 ] - [ 0.0001502500000000, 0.0023106700000000, 0.0016662700000000 ] - [ -0.0007343900000000, -0.0017683000000000, -0.0018716400000000 ] - [ 0.0003957800000000, -0.0000274200000000, 0.0001155100000000 ] - [ 0.0004918700000000, 0.0001526800000000, 0.0000310300000000 ] - [ 0.0008508100000000, -0.0005936400000000, 0.0001511200000000 ] - [ 0.0005258100000000, 0.0001323000000000, -0.0001338800000000 ] - [ -0.0005490600000000, 0.0002059600000000, 0.0002001300000000 ] - [ -0.0002573600000000, 0.0004737500000000, -0.0004391300000000 ] - [ 0.0002318700000000, -0.0002010900000000, -0.0001881700000000 ] - [ 0.0003038900000000, 0.0008185900000000, 0.0002478900000000 ] - [ -0.0002016800000000, 0.0001900600000000, 0.0002670100000000 ] - [ -0.0004233100000000, 0.0002872300000000, -0.0001550700000000 ] - [ -0.0019808300000000, -0.0007035000000000, 0.0015729400000000 ] - [ 0.0005498700000000, 0.0004572500000000, -0.0008038100000000 ] - [ 0.0003069800000000, 0.0000984600000000, 0.0000675700000000 ] - [ 0.0005175900000000, 0.0005207900000000, -0.0001665400000000 ] - [ -0.0003009300000000, 0.0002250700000000, 0.0005364200000000 ] - [ 0.0002922600000000, 0.0000308000000000, -0.0000953900000000 ] - [ 0.0001168700000000, -0.0001521700000000, 0.0004093200000000 ] - [ 0.0000465700000000, 0.0004187700000000, 0.0000715300000000 ] - [ 0.0009272300000000, -0.0012269000000000, 0.0007049700000000 ] - [ -0.0002677000000000, 0.0032218400000000, -0.0029288800000000 ] - [ -0.0004556400000000, 0.0004061300000000, 0.0004077800000000 ] - [ -0.0005559000000000, 0.0002529200000000, 0.0001794600000000 ] - [ 0.0002547900000000, 0.0000536100000000, -0.0003528000000000 ] - [ 0.0001061900000000, 0.0000333100000000, -0.0003525700000000 ] - [ 0.0007657700000000, 0.0000954600000000, 0.0007188800000000 ] - [ 0.0000730200000000, 0.0003279200000000, -0.0008000400000000 ] - [ -0.0001772000000000, -0.0000829300000000, -0.0001883800000000 ] - [ -0.0001659400000000, -0.0001124100000000, -0.0003148100000000 ] - [ 0.0018105600000000, -0.0039036500000000, -0.0061445000000000 ] - [ -0.0001978600000000, 0.0039254500000000, -0.0062535300000000 ] - [ 0.0037380800000000, 0.0020498800000000, 0.0021257000000000 ] - [ -0.0007525500000000, -0.0008986200000000, -0.0018103200000000 ] - [ -0.0009003100000000, -0.0007282900000000, 0.0001814200000000 ] - [ 0.0038326200000000, 0.0044992400000000, -0.0037814200000000 ] - [ 0.0004212200000000, 0.0004504800000000, 0.0004965900000000 ] - [ 0.0004129000000000, 0.0003572000000000, 0.0002647200000000 ] - [ -0.0016019000000000, -0.0000392500000000, 0.0018665800000000 ] - [ -0.0000965400000000, -0.0001769900000000, -0.0004562600000000 ] - [ -0.0001718500000000, -0.0007354000000000, -0.0008842400000000 ] - [ 0.0004135000000000, -0.0003892500000000, -0.0002890200000000 ] - [ -0.0009167100000000, 0.0008836300000000, -0.0013651800000000 ] - [ -0.0023182600000000, 0.0025568300000000, 0.0029660300000000 ] - [ -0.0000402600000000, -0.0002878800000000, -0.0003745500000000 ] - [ -0.0004226100000000, -0.0004705300000000, -0.0001979500000000 ] - [ 0.0817491700000000, 0.0239870600000000, -0.0766534600000000 ] - [ 0.0013132800000000, 0.0007645800000000, 0.0022651700000000 ] - [ 0.0043130900000000, -0.0085983200000000, 0.0009129700000000 ] - [ -0.0033772500000000, 0.0027854800000000, 0.0025251400000000 ] - [ 0.0003201900000000, -0.0001786400000000, -0.0005228100000000 ] - [ 0.0001969700000000, -0.0002611000000000, -0.0003727100000000 ] - [ -0.0003460500000000, 0.0011408300000000, -0.0023308100000000 ] - [ 0.0005790600000000, 0.0001719800000000, 0.0005562900000000 ] - [ -0.0003353600000000, -0.0004382000000000, -0.0003474400000000 ] - [ -0.0001904700000000, -0.0004237900000000, -0.0002568300000000 ] - [ -0.0022265800000000, 0.0030664000000000, -0.0023636600000000 ] - [ -0.0006525100000000, -0.0000432200000000, 0.0004332500000000 ] - [ 0.0032090900000000, -0.0008364200000000, -0.0028452600000000 ] - [ 0.0021561700000000, 0.0017244900000000, 0.0029903000000000 ] - [ -0.0008962000000000, -0.0015303700000000, -0.0019793500000000 ] - [ -0.0003813300000000, -0.0001527400000000, 0.0008112700000000 ] - [ 0.0020517000000000, -0.0001961700000000, -0.0015576400000000 ] - [ -0.0013029400000000, -0.0047032500000000, 0.0054311100000000 ] - [ 0.0012237100000000, 0.0002097100000000, -0.0000992800000000 ] - [ 0.0013042500000000, -0.0004047500000000, 0.0003336900000000 ] - [ -0.0016738900000000, 0.0001239500000000, -0.0023054400000000 ] - [ -0.0029967400000000, -0.0005725300000000, 0.0035845500000000 ] - [ -0.0009367700000000, -0.0001783000000000, -0.0000348400000000 ] - [ -0.0009746000000000, 0.0003066200000000, 0.0005577900000000 ] - [ -0.0054093500000000, 0.0022810200000000, -0.0062326700000000 ] - [ 0.0045328000000000, 0.0000991500000000, 0.0042164100000000 ] - [ -0.0002286500000000, 0.0002108300000000, -0.0002775900000000 ] - [ -0.0005747200000000, -0.0005163600000000, 0.0003268300000000 ] - [ -0.0003292900000000, -0.0009976900000000, -0.0004184500000000 ] - [ 0.0005867900000000, 0.0002990200000000, 0.0001863800000000 ] - [ 0.0008629900000000, -0.0006511800000000, -0.0002566400000000 ] - [ 0.0003691900000000, 0.0002376800000000, 0.0002601400000000 ] - [ -0.0000554900000000, -0.0004329100000000, -0.0016997300000000 ] - [ -0.0011748900000000, -0.0009452200000000, 0.0018053900000000 ] - [ 0.0023046600000000, -0.0002194000000000, -0.0064277300000000 ] - [ 0.0003311800000000, -0.0020178400000000, 0.0038505400000000 ] - [ -0.0009389900000000, -0.0003411100000000, 0.0000212400000000 ] - [ -0.0009265100000000, -0.0002598000000000, 0.0003408700000000 ] - [ -0.0022633000000000, -0.0020607000000000, -0.0009076300000000 ] - [ -0.0010855100000000, 0.0004228300000000, 0.0012142200000000 ] - [ 0.0008932300000000, -0.0002813100000000, 0.0000894200000000 ] - [ 0.0010182300000000, -0.0005461200000000, 0.0003619000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005113000000000, -0.0007374300000000, 0.0007396300000000 ] - [ -0.0005501100000000, -0.0005553000000000, -0.0004771800000000 ] - [ 0.0005067900000000, 0.0005542200000000, -0.0002499300000000 ] - [ 0.0003897500000000, 0.0001151100000000, 0.0001120700000000 ] - [ 0.0053030700000000, 0.0008152000000000, -0.0037645200000000 ] - [ 0.0000337200000000, 0.0012074100000000, 0.0010382900000000 ] - [ -0.0005878300000000, -0.0000953700000000, 0.0004786500000000 ] - [ -0.0002894800000000, -0.0001543200000000, -0.0000698700000000 ] - [ -0.0080815400000000, 0.0020434900000000, -0.0026203700000000 ] - [ -0.0062211200000000, -0.0035341400000000, -0.0043792500000000 ] - [ -0.0005029800000000, 0.0008193200000000, 0.0002351400000000 ] - [ -0.0008996300000000, 0.0002830900000000, -0.0004992700000000 ] - [ -0.0049895900000000, 0.0024757600000000, 0.0009890200000000 ] - [ -0.0008224900000000, -0.0001670800000000, -0.0008881500000000 ] - [ 0.0002179800000000, 0.0005316800000000, -0.0000396500000000 ] - [ -0.0002055400000000, -0.0002834300000000, 0.0003432300000000 ] - [ 0.0008878200000000, 0.0034868700000000, 0.0018996200000000 ] - [ -0.0001610300000000, 0.0000139700000000, -0.0001589600000000 ] - [ -0.0010605600000000, 0.0003210500000000, -0.0004633100000000 ] - [ 0.0011579100000000, -0.0026795800000000, -0.0001390300000000 ] - [ 0.0016454000000000, -0.0012364800000000, 0.0011905400000000 ] - [ 0.0016674800000000, -0.0004138400000000, 0.0010170100000000 ] - [ -0.0000464000000000, 0.0006280900000000, 0.0007398700000000 ] - [ -0.0003015600000000, 0.0003737600000000, 0.0002713900000000 ] - [ 0.0003095900000000, 0.0000274200000000, -0.0002244700000000 ] - [ 0.0001117800000000, -0.0002118200000000, -0.0002169000000000 ] - [ 0.0079420600000000, 0.0022401500000000, 0.0035011900000000 ] - [ -0.0009325200000000, -0.0002113000000000, -0.0009863600000000 ] - [ -0.0001481200000000, 0.0000046900000000, -0.0002376700000000 ] - [ -0.0003768900000000, -0.0000169800000000, -0.0003813600000000 ] - [ 0.0024021300000000, -0.0012621000000000, 0.0006621400000000 ] - [ 0.0035348300000000, 0.0016534000000000, -0.0040621100000000 ] - [ -0.0802238800000000, -0.0405319900000000, 0.0004416500000000 ] - [ 0.0005491300000000, -0.0001404300000000, 0.0000647700000000 ] - [ -0.0045468800000000, -0.0004379800000000, 0.0001163400000000 ] - [ -0.0045469300000000, 0.0002986800000000, 0.0000173400000000 ] - [ 0.0006987500000000, 0.0003656000000000, 0.0002345700000000 ] - [ 0.0007988800000000, -0.0000218900000000, 0.0000483300000000 ] - [ 0.0011944900000000, 0.0008082600000000, -0.0004541800000000 ] - [ 0.0005962600000000, -0.0000783000000000, -0.0011246100000000 ] - [ -0.0003393500000000, 0.0006705300000000, 0.0004715600000000 ] - [ -0.0004530000000000, 0.0002336200000000, 0.0001083100000000 ] - [ 0.0013524900000000, -0.0008571800000000, -0.0005107600000000 ] - [ 0.0002942200000000, -0.0006708500000000, 0.0007001300000000 ] - [ 0.0002586600000000, 0.0000206100000000, -0.0002568100000000 ] - [ 0.0005570200000000, -0.0000387000000000, 0.0002909100000000 ] - [ 0.0044605200000000, 0.0006993000000000, 0.0039930300000000 ] - [ -0.0008029400000000, 0.0010771000000000, -0.0008073100000000 ] - [ 0.0001693500000000, 0.0006477100000000, -0.0001646900000000 ] - [ -0.0002257700000000, 0.0001026100000000, 0.0005680700000000 ] - [ -0.0087004300000000, 0.0022032600000000, 0.0026655400000000 ] - [ -0.0069285500000000, -0.0033747000000000, 0.0044765300000000 ] - [ -0.0004563500000000, 0.0003497800000000, 0.0001095400000000 ] - [ -0.0008800100000000, -0.0004646100000000, -0.0002757200000000 ] - [ -0.0042681300000000, 0.0027623700000000, -0.0009369900000000 ] - [ -0.0001503600000000, 0.0000150900000000, 0.0009560300000000 ] - [ -0.0009970300000000, 0.0003210100000000, 0.0008957400000000 ] - [ 0.0012199500000000, -0.0026807700000000, 0.0005698000000000 ] - [ 0.0008286700000000, 0.0034866000000000, -0.0014658300000000 ] - [ -0.0002228700000000, 0.0000150300000000, 0.0005912700000000 ] - [ 0.0008577500000000, 0.0003283600000000, -0.0002583600000000 ] - [ 0.0006027400000000, 0.0000727600000000, 0.0002121200000000 ] - [ 0.0007424100000000, -0.0009433400000000, -0.0007109800000000 ] - [ 0.0007568600000000, -0.0001161600000000, -0.0005298000000000 ] - [ 0.0081171800000000, 0.0017914800000000, -0.0039240100000000 ] - [ -0.0006030200000000, -0.0006102900000000, 0.0005234300000000 ] - [ -0.0000194000000000, 0.0004241600000000, -0.0002351200000000 ] - [ -0.0002176600000000, 0.0001853400000000, -0.0002439400000000 ] - [ 0.0020909500000000, -0.0016527700000000, -0.0011378600000000 ] - [ 0.0031931500000000, 0.0012541000000000, 0.0035855000000000 ] - [ 0.0001807100000000, 0.0004023000000000, -0.0002219100000000 ] - [ -0.0000487200000000, 0.0003805900000000, -0.0000783100000000 ] - [ -0.0002018300000000, 0.0004512800000000, 0.0000653800000000 ] - [ -0.0002018700000000, -0.0001325900000000, 0.0000643100000000 ] - [ -0.0006790400000000, 0.0004308200000000, 0.0000653300000000 ] - [ 0.0000131500000000, 0.0002107500000000, 0.0000646600000000 ] - [ 0.0020896500000000, 0.0010948300000000, 0.0009302700000000 ] - [ 0.0015007700000000, 0.0002199100000000, 0.0016060200000000 ] - [ -0.0002046000000000, 0.0000661500000000, 0.0002473000000000 ] - [ -0.0001041300000000, -0.0003223900000000, 0.0004332600000000 ] - [ -0.0037531400000000, 0.0018416500000000, -0.0004034200000000 ] - [ -0.0023191100000000, 0.0024072400000000, 0.0001925200000000 ] - [ 0.0000430800000000, -0.0004099000000000, -0.0001379100000000 ] - [ 0.0000840900000000, -0.0002389000000000, -0.0005957600000000 ] - [ -0.0019629000000000, 0.0018969400000000, 0.0020533700000000 ] - [ -0.0029943400000000, -0.0030721000000000, -0.0026871800000000 ] - [ -0.0006138100000000, -0.0002318600000000, -0.0005193900000000 ] - [ -0.0003924900000000, -0.0000434700000000, -0.0003169400000000 ] - [ -0.0003253100000000, -0.0004321600000000, -0.0007084000000000 ] - [ -0.0002844400000000, -0.0002613400000000, -0.0002506300000000 ] - [ -0.0033939800000000, 0.0018810500000000, -0.0004409200000000 ] - [ -0.0019395400000000, 0.0024219500000000, -0.0010401100000000 ] - [ -0.0002456800000000, -0.0002536700000000, -0.0003263700000000 ] - [ -0.0000239700000000, -0.0000649600000000, -0.0005281700000000 ] - [ -0.0023358500000000, 0.0019301400000000, -0.0028990100000000 ] - [ -0.0033753900000000, -0.0030343600000000, 0.0018344700000000 ] - [ 0.0003492500000000, -0.0012005700000000, 0.0019272600000000 ] - [ 0.0013337000000000, -0.0002877500000000, -0.0029521900000000 ] - [ 0.0021082000000000, -0.0008640000000000, -0.0011480000000000 ] - [ 0.0002586900000000, 0.0015717600000000, 0.0017838900000000 ] - [ -0.0017405300000000, -0.0017140600000000, -0.0000445900000000 ] - [ 0.0001404100000000, -0.0007377600000000, -0.0002833900000000 ] - [ -0.0004287200000000, 0.0004876600000000, 0.0002276700000000 ] - [ -0.0025491600000000, 0.0006927600000000, -0.0006304300000000 ] - [ 0.0026628000000000, 0.0021800000000000, 0.0007731600000000 ] - [ 0.0159176900000000, 0.0014584300000000, 0.0045759000000000 ] - [ -0.0004325200000000, -0.0012187600000000, 0.0003351400000000 ] - [ -0.0005727400000000, -0.0000996700000000, 0.0003720000000000 ] - [ 0.0322572900000000, 0.0129336200000000, -0.0119734100000000 ] - [ 0.0014537700000000, -0.0016834300000000, 0.0014108300000000 ] - [ 0.0010399500000000, -0.0004935500000000, 0.0004272700000000 ] - [ 0.0015119600000000, 0.0001399500000000, -0.0002840300000000 ] - [ 0.0014956200000000, -0.0008600800000000, 0.0010340400000000 ] - [ -0.0003650700000000, 0.0015760300000000, -0.0018832600000000 ] - [ 0.0009713500000000, -0.0011976200000000, -0.0020223800000000 ] - [ 0.0019348200000000, -0.0002970600000000, 0.0028767100000000 ] - [ 0.0004755700000000, 0.0004890600000000, -0.0004140300000000 ] - [ -0.0016423900000000, 0.0006975400000000, 0.0004409200000000 ] - [ -0.0026506000000000, -0.0017090400000000, -0.0001386500000000 ] - [ -0.0007626400000000, -0.0007324900000000, 0.0000914900000000 ] - [ 0.0013168600000000, -0.0011345000000000, 0.0000550400000000 ] - [ 0.0011778400000000, -0.0000140400000000, 0.0000240700000000 ] - [ 0.0009329900000000, 0.0020704400000000, -0.0003766300000000 ] - [ 0.0144558800000000, 0.0011399500000000, -0.0039171700000000 ] - [ -0.0007106100000000, -0.0004073200000000, -0.0000329400000000 ] - [ -0.0002359500000000, 0.0002243100000000, 0.0006809900000000 ] - [ 0.0333926000000000, 0.0120964700000000, 0.0117082700000000 ] - [ 0.0031912700000000, -0.0017930900000000, -0.0010089700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015690400000000, -0.0006459900000000, -0.0011678600000000 ] - [ -0.0003232300000000, 0.0000553200000000, 0.0005153500000000 ] - [ 0.0006954900000000, 0.0009410800000000, -0.0003172700000000 ] - [ 0.0015039900000000, 0.0012959800000000, 0.0003706600000000 ] - [ 0.0053230000000000, 0.0004939300000000, -0.0039556900000000 ] - [ 0.0007136900000000, -0.0004646500000000, 0.0003627000000000 ] - [ -0.0009229200000000, 0.0009483500000000, -0.0000691600000000 ] - [ -0.0007084500000000, 0.0006062800000000, 0.0000461800000000 ] - [ -0.0035721500000000, 0.0010612300000000, -0.0025180500000000 ] - [ 0.0037620100000000, 0.0008177200000000, 0.0033700000000000 ] - [ -0.0008966800000000, 0.0034549700000000, -0.0005360000000000 ] - [ -0.0004947000000000, 0.0010616700000000, -0.0001679200000000 ] - [ 0.0027763100000000, 0.0232081700000000, 0.0047579100000000 ] - [ -0.0002275800000000, -0.0009655000000000, -0.0001695000000000 ] - [ 0.0007140700000000, 0.0014222800000000, -0.0005949600000000 ] - [ -0.0000369200000000, 0.0014412600000000, 0.0003403500000000 ] - [ 0.0018932000000000, 0.0026617400000000, 0.0003200800000000 ] - [ 0.0001996900000000, 0.0000071200000000, -0.0000592200000000 ] - [ -0.0011612500000000, 0.0000967100000000, -0.0013271800000000 ] - [ -0.0010539700000000, 0.0022072000000000, 0.0006795500000000 ] - [ 0.0010811300000000, -0.0010965600000000, 0.0005294200000000 ] - [ 0.0003846400000000, -0.0000932300000000, 0.0001523500000000 ] - [ -0.0003035900000000, 0.0010980800000000, 0.0007033400000000 ] - [ -0.0004655200000000, 0.0007722900000000, 0.0004373800000000 ] - [ 0.0006855300000000, 0.0007249800000000, -0.0004269800000000 ] - [ 0.0003308700000000, 0.0006832200000000, -0.0002391200000000 ] - [ 0.0025252100000000, -0.0017386600000000, 0.0018074000000000 ] - [ -0.0009283300000000, -0.0012887900000000, -0.0011296800000000 ] - [ -0.0006366400000000, 0.0008410500000000, -0.0003876300000000 ] - [ -0.0004918000000000, 0.0005785000000000, -0.0003931900000000 ] - [ 0.0007970000000000, -0.0031867400000000, -0.0009634300000000 ] - [ -0.0035509600000000, -0.0027061700000000, 0.0042552600000000 ] - [ -0.0405334400000000, -0.1071929900000000, 0.0005101400000000 ] - [ -0.0001404000000000, -0.0012350000000000, 0.0000645100000000 ] - [ -0.0002986800000000, -0.0071058300000000, 0.0001179600000000 ] - [ 0.0004378800000000, -0.0071059300000000, 0.0000106100000000 ] - [ 0.0006267800000000, 0.0008996700000000, 0.0004029500000000 ] - [ 0.0004524500000000, 0.0008693600000000, 0.0006524300000000 ] - [ -0.0001588800000000, -0.0006505600000000, 0.0004369500000000 ] - [ -0.0002947800000000, -0.0004143700000000, -0.0003220300000000 ] - [ -0.0001518300000000, 0.0010585100000000, 0.0005380300000000 ] - [ 0.0006486400000000, 0.0014074300000000, -0.0001448000000000 ] - [ -0.0007268400000000, -0.0007605100000000, 0.0013970200000000 ] - [ 0.0005212300000000, -0.0000582800000000, -0.0002935400000000 ] - [ -0.0000754600000000, 0.0010665500000000, 0.0002934100000000 ] - [ 0.0001372900000000, 0.0007247800000000, 0.0001751900000000 ] - [ 0.0044742000000000, 0.0003712400000000, 0.0041752500000000 ] - [ -0.0001337000000000, -0.0005742100000000, -0.0001407500000000 ] - [ -0.0002206300000000, 0.0032510000000000, 0.0006001500000000 ] - [ 0.0001791500000000, 0.0008848400000000, 0.0002366400000000 ] - [ -0.0042811900000000, 0.0012456300000000, 0.0025850000000000 ] - [ 0.0031078900000000, 0.0010205600000000, -0.0033134800000000 ] - [ 0.0000379800000000, 0.0012415600000000, 0.0006610300000000 ] - [ -0.0007047900000000, 0.0012639600000000, -0.0002665300000000 ] - [ 0.0033973600000000, 0.0228212700000000, -0.0045958100000000 ] - [ 0.0004455900000000, -0.0007790300000000, 0.0002329000000000 ] - [ -0.0010947600000000, 0.0001031800000000, 0.0017463000000000 ] - [ -0.0009944400000000, 0.0022184700000000, -0.0002474300000000 ] - [ 0.0018235700000000, 0.0026745400000000, 0.0000986700000000 ] - [ 0.0001383600000000, 0.0000120900000000, 0.0004909000000000 ] - [ 0.0005996000000000, 0.0008016200000000, -0.0002233500000000 ] - [ 0.0004392500000000, 0.0004736000000000, 0.0000445100000000 ] - [ 0.0001785300000000, -0.0007955600000000, -0.0000461400000000 ] - [ -0.0005207800000000, 0.0002082100000000, 0.0003310900000000 ] - [ 0.0028648200000000, -0.0021274000000000, -0.0022789600000000 ] - [ -0.0005940700000000, -0.0016856000000000, 0.0006639400000000 ] - [ 0.0003579900000000, 0.0011232200000000, -0.0000331600000000 ] - [ 0.0000043900000000, 0.0010813000000000, -0.0002184300000000 ] - [ 0.0004723500000000, -0.0035956500000000, 0.0005001600000000 ] - [ -0.0038793800000000, -0.0031001900000000, -0.0047115600000000 ] - [ -0.0003085800000000, 0.0012381500000000, -0.0000723700000000 ] - [ -0.0001645400000000, 0.0009766000000000, -0.0000660500000000 ] - [ -0.0001325200000000, 0.0014670900000000, 0.0000642600000000 ] - [ 0.0004512400000000, 0.0014670300000000, 0.0000653300000000 ] - [ -0.0004308600000000, 0.0023840500000000, 0.0000639300000000 ] - [ -0.0002108200000000, 0.0011898300000000, 0.0000650300000000 ] - [ 0.0007471300000000, -0.0003476800000000, 0.0000481900000000 ] - [ 0.0006099700000000, -0.0001127200000000, 0.0008049100000000 ] - [ -0.0002772700000000, 0.0006016300000000, 0.0000776400000000 ] - [ -0.0004526200000000, 0.0005721700000000, -0.0001712400000000 ] - [ -0.0009473700000000, 0.0024057400000000, 0.0006223300000000 ] - [ 0.0004308400000000, -0.0005149900000000, -0.0010336700000000 ] - [ 0.0004708100000000, -0.0012180200000000, -0.0000587700000000 ] - [ 0.0005927900000000, -0.0013863600000000, -0.0001002300000000 ] - [ -0.0006298300000000, 0.0038159300000000, 0.0019321600000000 ] - [ 0.0003372600000000, 0.0005302700000000, -0.0011112800000000 ] - [ -0.0007273500000000, -0.0013329000000000, -0.0000633600000000 ] - [ -0.0006420000000000, -0.0011171400000000, -0.0003761900000000 ] - [ 0.0001035900000000, -0.0012413800000000, -0.0007862600000000 ] - [ 0.0002262800000000, -0.0014103700000000, -0.0007421400000000 ] - [ -0.0005782200000000, 0.0024285200000000, -0.0014720400000000 ] - [ 0.0008047100000000, -0.0004936800000000, 0.0001907200000000 ] - [ -0.0003599500000000, -0.0013572000000000, -0.0007814000000000 ] - [ -0.0002748500000000, -0.0011419900000000, -0.0004704200000000 ] - [ -0.0010016900000000, 0.0038396300000000, -0.0027746700000000 ] - [ -0.0000455400000000, 0.0005492700000000, 0.0002750100000000 ] - [ -0.0000244000000000, -0.0013820500000000, 0.0019327400000000 ] - [ -0.0040046900000000, -0.0045688700000000, -0.0041332200000000 ] - [ 0.0030690500000000, -0.0033485000000000, 0.0030403000000000 ] - [ 0.0004890900000000, -0.0012545900000000, -0.0016701400000000 ] - [ -0.0019126200000000, -0.0014491600000000, -0.0001461200000000 ] - [ 0.0002115700000000, -0.0004675100000000, -0.0002174100000000 ] - [ 0.0000572400000000, -0.0003244700000000, -0.0001217900000000 ] - [ 0.0008243900000000, -0.0007117800000000, 0.0003707000000000 ] - [ 0.0017384400000000, 0.0035720500000000, 0.0012572200000000 ] - [ 0.0009621000000000, 0.0116474400000000, -0.0067288100000000 ] - [ -0.0009583900000000, -0.0030831700000000, 0.0008874200000000 ] - [ -0.0011186100000000, -0.0020370600000000, -0.0001236500000000 ] - [ 0.0152544100000000, 0.0272911000000000, -0.0115516200000000 ] - [ -0.0019524800000000, 0.0037810500000000, -0.0002681900000000 ] - [ 0.0011271000000000, -0.0019503300000000, 0.0004034100000000 ] - [ 0.0014352400000000, -0.0030060300000000, -0.0001361700000000 ] - [ 0.0024322400000000, -0.0033429200000000, -0.0031047700000000 ] - [ -0.0001286400000000, -0.0012659900000000, 0.0015743800000000 ] - [ 0.0005953900000000, -0.0013859200000000, -0.0020241400000000 ] - [ -0.0033479100000000, -0.0045544300000000, 0.0040083200000000 ] - [ 0.0009587800000000, -0.0003282400000000, -0.0000641800000000 ] - [ 0.0017322800000000, -0.0007161300000000, -0.0005619300000000 ] - [ -0.0028175600000000, -0.0014528900000000, -0.0000419400000000 ] - [ -0.0006904600000000, -0.0004736300000000, 0.0000261800000000 ] - [ 0.0007966700000000, -0.0029957100000000, -0.0004876900000000 ] - [ 0.0006315200000000, -0.0019518500000000, 0.0005147700000000 ] - [ 0.0000073900000000, 0.0034617400000000, -0.0008642200000000 ] - [ -0.0005704900000000, 0.0112293500000000, 0.0074157100000000 ] - [ -0.0006240800000000, -0.0018657900000000, -0.0000060500000000 ] - [ -0.0003210800000000, -0.0029194500000000, 0.0005241800000000 ] - [ 0.0161972000000000, 0.0264550300000000, 0.0111345500000000 ] - [ -0.0002226300000000, 0.0036729100000000, 0.0006778700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0019111600000000, -0.0003797500000000, -0.0023146600000000 ] - [ 0.0002755400000000, 0.0005736800000000, 0.0013847400000000 ] - [ 0.0002878400000000, -0.0004388500000000, 0.0002869000000000 ] - [ 0.0004495600000000, -0.0000661000000000, 0.0000275000000000 ] - [ -0.0032031900000000, -0.0004625400000000, 0.0034325300000000 ] - [ 0.0006177400000000, 0.0004113000000000, -0.0000718800000000 ] - [ -0.0003299700000000, 0.0001605000000000, -0.0003504600000000 ] - [ -0.0006282400000000, 0.0000203000000000, 0.0004399200000000 ] - [ 0.0034812700000000, -0.0025419700000000, 0.0014808500000000 ] - [ 0.0043929500000000, 0.0028648500000000, 0.0026603400000000 ] - [ -0.0002313600000000, 0.0004095200000000, -0.0003308000000000 ] - [ 0.0001350600000000, 0.0000206300000000, 0.0006517600000000 ] - [ 0.0009841500000000, 0.0041003900000000, -0.0055162000000000 ] - [ -0.0014852200000000, -0.0000493000000000, 0.0022859100000000 ] - [ 0.0004582800000000, -0.0002924500000000, 0.0000285000000000 ] - [ 0.0007994400000000, 0.0006019100000000, -0.0001025500000000 ] - [ -0.0005082100000000, -0.0031246100000000, -0.0017199900000000 ] - [ -0.0000077400000000, 0.0004176300000000, 0.0010004900000000 ] - [ 0.0004128800000000, -0.0007495800000000, 0.0001015700000000 ] - [ -0.0013345100000000, 0.0031521500000000, 0.0007305900000000 ] - [ 0.0003765000000000, -0.0003391400000000, -0.0001203300000000 ] - [ -0.0000621700000000, 0.0003437200000000, 0.0001141300000000 ] - [ -0.0007746700000000, -0.0001451500000000, -0.0002029800000000 ] - [ -0.0005161300000000, 0.0002007100000000, 0.0004638600000000 ] - [ 0.0002065300000000, -0.0001259300000000, -0.0002894400000000 ] - [ 0.0001405300000000, -0.0000431100000000, -0.0002305000000000 ] - [ 0.0022127000000000, 0.0021806300000000, -0.0022872500000000 ] - [ 0.0004609800000000, 0.0001206000000000, 0.0016465600000000 ] - [ -0.0001330900000000, -0.0003966500000000, -0.0003247300000000 ] - [ -0.0000643400000000, -0.0002480000000000, -0.0000299500000000 ] - [ 0.0025947200000000, -0.0009262900000000, -0.0003488100000000 ] - [ -0.0034635600000000, -0.0015614500000000, 0.0036021300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0897815200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068169300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0207945000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0212790300000000 ] - [ 0.0003520100000000, 0.0000429400000000, 0.0002267500000000 ] - [ 0.0001583900000000, 0.0003998200000000, 0.0004164100000000 ] - [ -0.0003854100000000, 0.0002615300000000, -0.0005110700000000 ] - [ -0.0013458800000000, -0.0002385100000000, 0.0016252500000000 ] - [ -0.0002878400000000, 0.0004388500000000, 0.0002869000000000 ] - [ -0.0004495600000000, 0.0000661000000000, 0.0000275000000000 ] - [ 0.0019111600000000, 0.0003797500000000, -0.0023146600000000 ] - [ -0.0002755400000000, -0.0005736800000000, 0.0013847400000000 ] - [ 0.0003299700000000, -0.0001605000000000, -0.0003504600000000 ] - [ 0.0006282400000000, -0.0000203000000000, 0.0004399200000000 ] - [ 0.0032031900000000, 0.0004625400000000, 0.0034325300000000 ] - [ -0.0006177400000000, -0.0004113000000000, -0.0000718800000000 ] - [ 0.0002313600000000, -0.0004095200000000, -0.0003308000000000 ] - [ -0.0001350600000000, -0.0000206300000000, 0.0006517600000000 ] - [ -0.0034812700000000, 0.0025419700000000, 0.0014808500000000 ] - [ -0.0043929500000000, -0.0028648500000000, 0.0026603400000000 ] - [ -0.0004582800000000, 0.0002924500000000, 0.0000285000000000 ] - [ -0.0007994400000000, -0.0006019100000000, -0.0001025500000000 ] - [ -0.0009841500000000, -0.0041003900000000, -0.0055162000000000 ] - [ 0.0014852200000000, 0.0000493000000000, 0.0022859100000000 ] - [ -0.0004128800000000, 0.0007495800000000, 0.0001015700000000 ] - [ 0.0013345100000000, -0.0031521500000000, 0.0007305900000000 ] - [ 0.0005082100000000, 0.0031246100000000, -0.0017199900000000 ] - [ 0.0000077400000000, -0.0004176300000000, 0.0010004900000000 ] - [ 0.0007746700000000, 0.0001451500000000, -0.0002029800000000 ] - [ 0.0005161300000000, -0.0002007100000000, 0.0004638600000000 ] - [ -0.0003765000000000, 0.0003391400000000, -0.0001203300000000 ] - [ 0.0000621700000000, -0.0003437200000000, 0.0001141300000000 ] - [ -0.0022127000000000, -0.0021806300000000, -0.0022872500000000 ] - [ -0.0004609800000000, -0.0001206000000000, 0.0016465600000000 ] - [ -0.0002065300000000, 0.0001259300000000, -0.0002894400000000 ] - [ -0.0001405300000000, 0.0000431100000000, -0.0002305000000000 ] - [ -0.0025947200000000, 0.0009262900000000, -0.0003488100000000 ] - [ 0.0034635600000000, 0.0015614500000000, 0.0036021300000000 ] - [ 0.0001330900000000, 0.0003966500000000, -0.0003247300000000 ] - [ 0.0000643400000000, 0.0002480000000000, -0.0000299500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002289000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002278100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006185700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002678700000000 ] - [ 0.0003854100000000, -0.0002615300000000, -0.0005110700000000 ] - [ 0.0013458800000000, 0.0002385100000000, 0.0016252500000000 ] - [ -0.0003520100000000, -0.0000429400000000, 0.0002267500000000 ] - [ -0.0001583900000000, -0.0003998200000000, 0.0004164100000000 ] - [ -0.0012151900000000, 0.0018080100000000, 0.0020131800000000 ] - [ 0.0012901700000000, -0.0019568100000000, -0.0021019600000000 ] - [ 0.0002951800000000, 0.0002440300000000, -0.0007215000000000 ] - [ 0.0001990300000000, 0.0001273800000000, -0.0001988400000000 ] - [ 0.0014944600000000, -0.0018535000000000, -0.0028136500000000 ] - [ -0.0002513600000000, -0.0006205400000000, -0.0000607700000000 ] - [ 0.0000136200000000, -0.0000909000000000, -0.0001870500000000 ] - [ -0.0001751300000000, -0.0001485200000000, -0.0006188600000000 ] - [ -0.0002951800000000, -0.0002440300000000, -0.0007215000000000 ] - [ -0.0001990300000000, -0.0001273800000000, -0.0001988400000000 ] - [ 0.0012151900000000, -0.0018080100000000, 0.0020131800000000 ] - [ -0.0012901700000000, 0.0019568100000000, -0.0021019600000000 ] - [ -0.0000136200000000, 0.0000909000000000, -0.0001870500000000 ] - [ 0.0001751300000000, 0.0001485200000000, -0.0006188600000000 ] - [ -0.0014944600000000, 0.0018535000000000, -0.0028136500000000 ] - [ 0.0002513600000000, 0.0006205400000000, -0.0000607700000000 ] - [ -0.0004886400000000, 0.0011916600000000, -0.0022709400000000 ] - [ -0.0023195400000000, -0.0011987900000000, 0.0020772500000000 ] - [ -0.0004223700000000, 0.0012572600000000, 0.0024523900000000 ] - [ 0.0002105700000000, -0.0014481100000000, -0.0024248100000000 ] - [ 0.0023989300000000, 0.0009746200000000, 0.0003908700000000 ] - [ 0.0003969200000000, -0.0001477500000000, -0.0005877200000000 ] - [ -0.0004093800000000, 0.0000934600000000, -0.0007822700000000 ] - [ 0.0013093900000000, -0.0006513000000000, 0.0010465900000000 ] - [ -0.0019686200000000, 0.0034767400000000, -0.0053971900000000 ] - [ 0.0001156400000000, -0.0033037800000000, 0.0035899200000000 ] - [ -0.0013069200000000, 0.0005909200000000, 0.0004473900000000 ] - [ -0.0010484700000000, -0.0001514100000000, -0.0001937700000000 ] - [ -0.0147723000000000, -0.0106635200000000, 0.0242359100000000 ] - [ -0.0032472000000000, -0.0023788500000000, -0.0058869700000000 ] - [ 0.0008297900000000, 0.0000809700000000, -0.0001609700000000 ] - [ 0.0005870200000000, -0.0007578700000000, 0.0006912200000000 ] - [ 0.0004223700000000, -0.0012572600000000, 0.0024523900000000 ] - [ -0.0002105700000000, 0.0014481100000000, -0.0024248100000000 ] - [ 0.0004886400000000, -0.0011916600000000, -0.0022709400000000 ] - [ 0.0023195400000000, 0.0011987900000000, 0.0020772500000000 ] - [ 0.0004093800000000, -0.0000934600000000, -0.0007822700000000 ] - [ -0.0013093900000000, 0.0006513000000000, 0.0010465900000000 ] - [ -0.0023989300000000, -0.0009746200000000, 0.0003908700000000 ] - [ -0.0003969200000000, 0.0001477500000000, -0.0005877200000000 ] - [ 0.0013069200000000, -0.0005909200000000, 0.0004473900000000 ] - [ 0.0010484700000000, 0.0001514100000000, -0.0001937700000000 ] - [ 0.0019686200000000, -0.0034767400000000, -0.0053971900000000 ] - [ -0.0001156400000000, 0.0033037800000000, 0.0035899200000000 ] - [ -0.0008297900000000, -0.0000809700000000, -0.0001609700000000 ] - [ -0.0005870200000000, 0.0007578700000000, 0.0006912200000000 ] - [ 0.0147723000000000, 0.0106635200000000, 0.0242359100000000 ] - [ 0.0032472000000000, 0.0023788500000000, -0.0058869700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0010575800000000, 0.0004978800000000, 0.0025237400000000 ] - [ -0.0011264100000000, -0.0004541500000000, -0.0011666800000000 ] - [ 0.0005583800000000, 0.0003213700000000, -0.0000645400000000 ] - [ 0.0003911400000000, -0.0000539700000000, 0.0001909100000000 ] - [ 0.0040172000000000, 0.0005758500000000, -0.0031888400000000 ] - [ 0.0002295000000000, -0.0002910100000000, 0.0002886000000000 ] - [ -0.0005149700000000, -0.0002759200000000, 0.0005703300000000 ] - [ -0.0002182300000000, -0.0001356400000000, -0.0002185400000000 ] - [ -0.0027554700000000, 0.0023588200000000, -0.0013983600000000 ] - [ -0.0037298800000000, -0.0030455800000000, -0.0026154600000000 ] - [ -0.0004412100000000, -0.0002408500000000, 0.0004029200000000 ] - [ -0.0008078600000000, 0.0001610600000000, -0.0005814300000000 ] - [ -0.0016982100000000, -0.0043748500000000, 0.0055176600000000 ] - [ 0.0008093300000000, -0.0001200900000000, -0.0022123900000000 ] - [ 0.0002156300000000, 0.0004730100000000, 0.0000430700000000 ] - [ -0.0001206700000000, -0.0004207800000000, 0.0001685800000000 ] - [ 0.0005689600000000, 0.0031262300000000, 0.0021490700000000 ] - [ 0.0000725700000000, -0.0004100500000000, -0.0005687500000000 ] - [ -0.0004729700000000, 0.0007551300000000, 0.0003360600000000 ] - [ 0.0012670300000000, -0.0031324400000000, -0.0002971500000000 ] - [ 0.0005247000000000, 0.0000412200000000, 0.0006004000000000 ] - [ 0.0009626800000000, -0.0006416700000000, 0.0003672000000000 ] - [ -0.0001308800000000, 0.0004438600000000, 0.0006841200000000 ] - [ -0.0003887100000000, 0.0000999400000000, 0.0000199000000000 ] - [ 0.0001223200000000, -0.0002704800000000, -0.0001700700000000 ] - [ 0.0001889500000000, -0.0003537600000000, -0.0002307300000000 ] - [ -0.0025375600000000, -0.0017933400000000, 0.0018146700000000 ] - [ -0.0007773500000000, 0.0002776600000000, -0.0020963700000000 ] - [ -0.0001954300000000, -0.0000016600000000, -0.0001347200000000 ] - [ -0.0002636500000000, -0.0001498800000000, -0.0004293300000000 ] - [ -0.0022686300000000, 0.0013122500000000, -0.0001079100000000 ] - [ 0.0037964000000000, 0.0019538100000000, -0.0040684900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0901755300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066797700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0211322900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0206485800000000 ] - [ 0.0005513300000000, 0.0002572500000000, 0.0002569300000000 ] - [ 0.0007438800000000, -0.0000986800000000, 0.0000660800000000 ] - [ -0.0005190500000000, -0.0005584100000000, 0.0009919000000000 ] - [ 0.0004391900000000, -0.0000594200000000, -0.0011378000000000 ] - [ -0.0005583800000000, -0.0003213700000000, -0.0000645400000000 ] - [ -0.0003911400000000, 0.0000539700000000, 0.0001909100000000 ] - [ -0.0010575800000000, -0.0004978800000000, 0.0025237400000000 ] - [ 0.0011264100000000, 0.0004541500000000, -0.0011666800000000 ] - [ 0.0005149700000000, 0.0002759200000000, 0.0005703300000000 ] - [ 0.0002182300000000, 0.0001356400000000, -0.0002185400000000 ] - [ -0.0040172000000000, -0.0005758500000000, -0.0031888400000000 ] - [ -0.0002295000000000, 0.0002910100000000, 0.0002886000000000 ] - [ 0.0004412100000000, 0.0002408500000000, 0.0004029200000000 ] - [ 0.0008078600000000, -0.0001610600000000, -0.0005814300000000 ] - [ 0.0027554700000000, -0.0023588200000000, -0.0013983600000000 ] - [ 0.0037298800000000, 0.0030455800000000, -0.0026154600000000 ] - [ -0.0002156300000000, -0.0004730100000000, 0.0000430700000000 ] - [ 0.0001206700000000, 0.0004207800000000, 0.0001685800000000 ] - [ 0.0016982100000000, 0.0043748500000000, 0.0055176600000000 ] - [ -0.0008093300000000, 0.0001200900000000, -0.0022123900000000 ] - [ 0.0004729700000000, -0.0007551300000000, 0.0003360600000000 ] - [ -0.0012670300000000, 0.0031324400000000, -0.0002971500000000 ] - [ -0.0005689600000000, -0.0031262300000000, 0.0021490700000000 ] - [ -0.0000725700000000, 0.0004100500000000, -0.0005687500000000 ] - [ 0.0001308800000000, -0.0004438600000000, 0.0006841200000000 ] - [ 0.0003887100000000, -0.0000999400000000, 0.0000199000000000 ] - [ -0.0005247000000000, -0.0000412200000000, 0.0006004000000000 ] - [ -0.0009626800000000, 0.0006416700000000, 0.0003672000000000 ] - [ 0.0025375600000000, 0.0017933400000000, 0.0018146700000000 ] - [ 0.0007773500000000, -0.0002776600000000, -0.0020963700000000 ] - [ -0.0001223200000000, 0.0002704800000000, -0.0001700700000000 ] - [ -0.0001889500000000, 0.0003537600000000, -0.0002307300000000 ] - [ 0.0022686300000000, -0.0013122500000000, -0.0001079100000000 ] - [ -0.0037964000000000, -0.0019538100000000, -0.0040684900000000 ] - [ 0.0001954300000000, 0.0000016600000000, -0.0001347200000000 ] - [ 0.0002636500000000, 0.0001498800000000, -0.0004293300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000972700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000983800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007474800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001380500000000 ] - [ 0.0005190500000000, 0.0005584100000000, 0.0009919000000000 ] - [ -0.0004391900000000, 0.0000594200000000, -0.0011378000000000 ] - [ -0.0005513300000000, -0.0002572500000000, 0.0002569300000000 ] - [ -0.0007438800000000, 0.0000986800000000, 0.0000660800000000 ] - [ 0.0008439800000000, -0.0018280000000000, -0.0028535900000000 ] - [ -0.0016567500000000, 0.0019381300000000, 0.0012561900000000 ] - [ 0.0000733600000000, -0.0002209000000000, -0.0001257000000000 ] - [ 0.0001697700000000, -0.0001042500000000, -0.0006478400000000 ] - [ -0.0011213500000000, 0.0018074000000000, 0.0019501900000000 ] - [ 0.0006264100000000, 0.0005999000000000, -0.0007785100000000 ] - [ -0.0003810400000000, 0.0001123400000000, -0.0006586900000000 ] - [ -0.0001928700000000, 0.0001692100000000, -0.0002263000000000 ] - [ -0.0000733600000000, 0.0002209000000000, -0.0001257000000000 ] - [ -0.0001697700000000, 0.0001042500000000, -0.0006478400000000 ] - [ -0.0008439800000000, 0.0018280000000000, -0.0028535900000000 ] - [ 0.0016567500000000, -0.0019381300000000, 0.0012561900000000 ] - [ 0.0003810400000000, -0.0001123400000000, -0.0006586900000000 ] - [ 0.0001928700000000, -0.0001692100000000, -0.0002263000000000 ] - [ 0.0011213500000000, -0.0018074000000000, 0.0019501900000000 ] - [ -0.0006264100000000, -0.0005999000000000, -0.0007785100000000 ] - [ -0.0001381100000000, -0.0011941900000000, 0.0021612800000000 ] - [ 0.0017173700000000, 0.0012095200000000, -0.0021538600000000 ] - [ 0.0010325900000000, -0.0012506300000000, -0.0025587300000000 ] - [ 0.0004032600000000, 0.0014420700000000, 0.0023262700000000 ] - [ -0.0014887400000000, -0.0009712900000000, -0.0005736100000000 ] - [ 0.0005041100000000, 0.0001450400000000, 0.0004003300000000 ] - [ -0.0004900500000000, -0.0000972000000000, 0.0005925500000000 ] - [ -0.0022055100000000, 0.0006454500000000, -0.0012310600000000 ] - [ 0.0037425800000000, -0.0034299700000000, 0.0057844300000000 ] - [ 0.0013802000000000, 0.0036681400000000, -0.0028197100000000 ] - [ -0.0004417200000000, -0.0006732600000000, -0.0000586000000000 ] - [ -0.0007015100000000, 0.0000651600000000, 0.0005904600000000 ] - [ 0.0136244200000000, 0.0114426600000000, -0.0242642200000000 ] - [ 0.0014719100000000, 0.0024211600000000, 0.0062574300000000 ] - [ 0.0009195200000000, -0.0001680800000000, 0.0005541200000000 ] - [ 0.0011575600000000, 0.0006715000000000, -0.0002917700000000 ] - [ -0.0010325900000000, 0.0012506300000000, -0.0025587300000000 ] - [ -0.0004032600000000, -0.0014420700000000, 0.0023262700000000 ] - [ 0.0001381100000000, 0.0011941900000000, 0.0021612800000000 ] - [ -0.0017173700000000, -0.0012095200000000, -0.0021538600000000 ] - [ 0.0004900500000000, 0.0000972000000000, 0.0005925500000000 ] - [ 0.0022055100000000, -0.0006454500000000, -0.0012310600000000 ] - [ 0.0014887400000000, 0.0009712900000000, -0.0005736100000000 ] - [ -0.0005041100000000, -0.0001450400000000, 0.0004003300000000 ] - [ 0.0004417200000000, 0.0006732600000000, -0.0000586000000000 ] - [ 0.0007015100000000, -0.0000651600000000, 0.0005904600000000 ] - [ -0.0037425800000000, 0.0034299700000000, 0.0057844300000000 ] - [ -0.0013802000000000, -0.0036681400000000, -0.0028197100000000 ] - [ -0.0009195200000000, 0.0001680800000000, 0.0005541200000000 ] - [ -0.0011575600000000, -0.0006715000000000, -0.0002917700000000 ] - [ -0.0136244200000000, -0.0114426600000000, -0.0242642200000000 ] - [ -0.0014719100000000, -0.0024211600000000, 0.0062574300000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0796200600000000, 0.0695886500000000, 0.0424969900000000 ] - [ 0.0010481800000000, -0.0020205300000000, -0.0011200600000000 ] - [ -0.0006171500000000, 0.0019372500000000, -0.0017729200000000 ] - [ 0.0000438600000000, 0.0005769600000000, -0.0001782600000000 ] - [ -0.0017041300000000, 0.0000826400000000, -0.0010217900000000 ] - [ -0.0028156600000000, 0.0019210700000000, 0.0045047300000000 ] - [ 0.0003709600000000, -0.0021331100000000, 0.0009519900000000 ] - [ 0.0014517700000000, 0.0045852000000000, -0.0042460900000000 ] - [ -0.0024909900000000, -0.0021124100000000, -0.0001037600000000 ] - [ -0.0015945200000000, -0.0016103500000000, -0.0014527300000000 ] - [ -0.0015623200000000, 0.0004214100000000, -0.0003466900000000 ] - [ -0.0006201400000000, 0.0000866300000000, -0.0001656300000000 ] - [ -0.0028899300000000, -0.0017695700000000, -0.0000307000000000 ] - [ -0.0035405600000000, -0.0027332400000000, 0.0016040900000000 ] - [ -0.0004869500000000, -0.0006355500000000, 0.0009838200000000 ] - [ -0.0002977500000000, 0.0001336100000000, 0.0001580900000000 ] - [ -0.0046367700000000, 0.0003512900000000, 0.0018072700000000 ] - [ -0.0013934100000000, 0.0001290000000000, 0.0010914500000000 ] - [ 0.0040854500000000, -0.0019810700000000, 0.0029064600000000 ] - [ -0.0007820000000000, -0.0012852400000000, -0.0007682700000000 ] - [ 0.0409142800000000, -0.0278797400000000, 0.0311671200000000 ] - [ 0.0024444400000000, 0.0003496000000000, 0.0005697000000000 ] - [ 0.0005585200000000, 0.0017759900000000, 0.0022634100000000 ] - [ -0.0011189300000000, 0.0015737400000000, 0.0002129400000000 ] - [ 0.0007568100000000, 0.0001532700000000, -0.0002415100000000 ] - [ 0.0002639200000000, 0.0005409100000000, -0.0008333900000000 ] - [ -0.0048584400000000, -0.0024152700000000, -0.0013216800000000 ] - [ -0.0042498800000000, -0.0005326900000000, -0.0027330300000000 ] - [ -0.0005112300000000, 0.0002610200000000, -0.0004551300000000 ] - [ -0.0009964800000000, 0.0005740600000000, -0.0008346800000000 ] - [ 0.1527332600000000, -0.0417963900000000, -0.0861200000000000 ] - [ 0.0017368400000000, -0.0004573900000000, -0.0017270000000000 ] - [ -0.0035742800000000, -0.0007543600000000, -0.0009687500000000 ] - [ -0.0021246700000000, 0.0006170700000000, 0.0015363800000000 ] - [ -0.0031753000000000, -0.0001425400000000, 0.0005095000000000 ] - [ -0.0021463800000000, 0.0008163200000000, -0.0012435900000000 ] - [ 0.0013513500000000, 0.0030649300000000, 0.0020726100000000 ] - [ 0.0007817800000000, -0.0033219400000000, -0.0036637700000000 ] - [ -0.0073634700000000, -0.0018521600000000, 0.0119863000000000 ] - [ -0.0010893500000000, 0.0005546200000000, -0.0022966500000000 ] - [ -0.0002439800000000, 0.0006515300000000, 0.0002442700000000 ] - [ -0.0002909200000000, 0.0008615700000000, 0.0004667100000000 ] - [ -0.0002750400000000, -0.0014642600000000, 0.0004583500000000 ] - [ 0.0002219700000000, -0.0004766300000000, 0.0004315000000000 ] - [ 0.0002225700000000, 0.0002810900000000, 0.0000852200000000 ] - [ 0.0002533200000000, 0.0002284600000000, 0.0000506500000000 ] - [ 0.0007130000000000, 0.0020713800000000, 0.0005805700000000 ] - [ 0.0003394900000000, 0.0011732100000000, -0.0012379700000000 ] - [ 0.0000574900000000, 0.0006429600000000, 0.0002437400000000 ] - [ -0.0000742700000000, 0.0004976400000000, 0.0002753700000000 ] - [ -0.0032837800000000, 0.0017477700000000, 0.0022099100000000 ] - [ -0.0010898800000000, 0.0004020500000000, 0.0000752500000000 ] - [ -0.0005434400000000, 0.0004614400000000, -0.0000101600000000 ] - [ -0.0005769000000000, 0.0003250700000000, -0.0000228200000000 ] - [ -0.0027767500000000, 0.0025824300000000, -0.0036849000000000 ] - [ -0.0000889700000000, 0.0002266000000000, 0.0000034700000000 ] - [ -0.0005342500000000, 0.0002450700000000, 0.0005177900000000 ] - [ -0.0003741400000000, 0.0001275200000000, 0.0003908900000000 ] - [ 0.0005154300000000, 0.0013075700000000, 0.0001074600000000 ] - [ -0.0001648200000000, 0.0003750000000000, 0.0002857000000000 ] - [ 0.0006729400000000, 0.0003608100000000, -0.0001035500000000 ] - [ 0.0006565100000000, 0.0003531500000000, -0.0001051000000000 ] - [ 0.0003376700000000, -0.0012147100000000, -0.0014879500000000 ] - [ 0.0000714100000000, -0.0002753900000000, 0.0000635900000000 ] - [ 0.0068128400000000, 0.0024079500000000, -0.0046919800000000 ] - [ 0.0007080500000000, 0.0011564500000000, 0.0029582800000000 ] - [ -0.0000964900000000, 0.0006400900000000, -0.0000943300000000 ] - [ -0.0001948200000000, 0.0005523900000000, -0.0002174800000000 ] - [ -0.0018179000000000, -0.0011669300000000, -0.0007605500000000 ] - [ -0.0010662700000000, -0.0013012400000000, 0.0001578500000000 ] - [ 0.0001501100000000, 0.0005795400000000, -0.0000790600000000 ] - [ -0.0000817300000000, 0.0004394700000000, -0.0002225500000000 ] - [ -0.0000978900000000, 0.0004092800000000, 0.0000519300000000 ] - [ -0.0001392300000000, 0.0002874000000000, -0.0000457800000000 ] - [ -0.0004273500000000, 0.0005421200000000, 0.0002610800000000 ] - [ -0.0002065900000000, 0.0004576100000000, 0.0000742100000000 ] - [ 0.0025710900000000, 0.0000908200000000, 0.0015368300000000 ] - [ 0.0014907700000000, 0.0025989400000000, 0.0029632900000000 ] - [ -0.0002679200000000, 0.0001748600000000, 0.0001610300000000 ] - [ -0.0002152100000000, 0.0001318300000000, 0.0002210100000000 ] - [ -0.2967736800000000, 0.0020690700000000, 0.0008031400000000 ] - [ -0.0023968100000000, 0.0030657800000000, 0.0005525400000000 ] - [ 0.0004139500000000, -0.0017672600000000, -0.0001071900000000 ] - [ 0.0004087500000000, -0.0007539600000000, -0.0006148100000000 ] - [ 0.0095752600000000, 0.0023499500000000, 0.0068242200000000 ] - [ 0.0094873700000000, 0.0099530600000000, -0.0140898700000000 ] - [ -0.0026235800000000, -0.0007540600000000, -0.0024478700000000 ] - [ 0.0021464100000000, -0.0020894500000000, 0.0015975300000000 ] - [ -0.0002222100000000, -0.0005586100000000, -0.0004443500000000 ] - [ -0.0002219300000000, -0.0006858400000000, -0.0006068700000000 ] - [ 0.0024690600000000, 0.0061192400000000, 0.0008904500000000 ] - [ -0.0010800600000000, 0.0017770200000000, -0.0010343600000000 ] - [ -0.0002404300000000, -0.0006228600000000, -0.0005415900000000 ] - [ -0.0002456900000000, -0.0006621800000000, -0.0003480400000000 ] - [ -0.0074060400000000, -0.0071918200000000, -0.0065133100000000 ] - [ -0.0073982800000000, -0.0019466500000000, 0.0012161500000000 ] - [ 0.0025843600000000, 0.0008488800000000, 0.0000556900000000 ] - [ 0.0035840300000000, 0.0000167400000000, -0.0009513800000000 ] - [ 0.0068108400000000, 0.0096503600000000, -0.0019976700000000 ] - [ -0.0001672300000000, 0.0011529100000000, 0.0008865200000000 ] - [ 0.0099272600000000, -0.0126473800000000, 0.0023422300000000 ] - [ 0.0004297900000000, -0.0026182900000000, -0.0002107800000000 ] - [ -0.0124574600000000, -0.0113553400000000, 0.0092606800000000 ] - [ -0.0080545400000000, 0.0078531700000000, 0.0079128000000000 ] - [ 0.0142088900000000, 0.0054040300000000, -0.0133236100000000 ] - [ 0.0097850100000000, 0.0012348000000000, 0.0094320300000000 ] - [ 0.0002520400000000, -0.0010740500000000, 0.0002002500000000 ] - [ -0.0001575900000000, -0.0004276200000000, 0.0004133300000000 ] - [ 0.0062566700000000, 0.0012359200000000, 0.0013584700000000 ] - [ 0.0031700600000000, 0.0005580700000000, 0.0002202000000000 ] - [ 0.0003386700000000, -0.0003946100000000, -0.0001680400000000 ] - [ 0.0013140500000000, 0.0001237600000000, 0.0002574100000000 ] - [ 0.0012001300000000, -0.0009984000000000, 0.0001313500000000 ] - [ 0.0003076700000000, -0.0004087700000000, -0.0000318200000000 ] - [ 0.0008383300000000, -0.0013175100000000, -0.0007810200000000 ] - [ 0.0001435000000000, -0.0016279200000000, 0.0007407900000000 ] - [ 0.0004779000000000, 0.0002442500000000, 0.0001972300000000 ] - [ 0.0002674600000000, 0.0004737900000000, -0.0005909300000000 ] - [ -0.0019986900000000, -0.0012838400000000, 0.0006440700000000 ] - [ -0.0006012000000000, -0.0014836800000000, -0.0004165600000000 ] - [ 0.0009332900000000, -0.0009982900000000, 0.0000950000000000 ] - [ 0.0009393200000000, -0.0008080100000000, 0.0001635400000000 ] - [ 0.0021803100000000, 0.0008047300000000, -0.0005093100000000 ] - [ 0.0028633700000000, 0.0012229000000000, 0.0010085800000000 ] - [ -0.0003715300000000, -0.0008806600000000, 0.0001299500000000 ] - [ -0.0004169600000000, -0.0007388200000000, 0.0002504400000000 ] - [ 0.0154507800000000, -0.0134679100000000, 0.0032758500000000 ] - [ 0.0016825100000000, -0.0007482800000000, -0.0004195600000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0794253500000000, -0.0670804400000000, -0.0405373400000000 ] - [ -0.0018895100000000, 0.0021227900000000, 0.0013182800000000 ] - [ 0.0014658000000000, -0.0020719800000000, 0.0020103100000000 ] - [ 0.0007987100000000, -0.0007000700000000, 0.0003982000000000 ] - [ 0.0025411100000000, 0.0000366000000000, 0.0012642300000000 ] - [ 0.0036904400000000, -0.0018269900000000, -0.0043367000000000 ] - [ -0.0012124200000000, 0.0020307900000000, -0.0007319700000000 ] - [ -0.0022783900000000, -0.0046634400000000, 0.0044295400000000 ] - [ 0.0031656300000000, 0.0019211100000000, 0.0001928800000000 ] - [ 0.0022722900000000, 0.0014230600000000, 0.0015104000000000 ] - [ 0.0008949100000000, -0.0002528500000000, 0.0004161900000000 ] - [ -0.0000466200000000, 0.0000922900000000, 0.0002400800000000 ] - [ 0.0022216200000000, 0.0015852800000000, 0.0000954100000000 ] - [ 0.0028875900000000, 0.0025623800000000, -0.0015424400000000 ] - [ 0.0011638900000000, 0.0008120900000000, -0.0009098900000000 ] - [ 0.0009805700000000, 0.0000447600000000, -0.0000934600000000 ] - [ 0.0046972200000000, -0.0003666800000000, -0.0013660900000000 ] - [ 0.0014544700000000, -0.0001317600000000, -0.0006624200000000 ] - [ -0.0040984600000000, 0.0019719800000000, -0.0024446000000000 ] - [ 0.0007351000000000, 0.0012998400000000, 0.0012277700000000 ] - [ -0.0400618500000000, 0.0284418800000000, -0.0317329800000000 ] - [ -0.0015633300000000, -0.0006510700000000, -0.0000976900000000 ] - [ -0.0014692100000000, -0.0014854200000000, -0.0017862800000000 ] - [ 0.0002004400000000, -0.0012732400000000, 0.0002662500000000 ] - [ -0.0004239300000000, -0.0005490800000000, -0.0002202500000000 ] - [ 0.0000725300000000, -0.0009302400000000, 0.0003626300000000 ] - [ 0.0045681600000000, 0.0028397100000000, 0.0008654600000000 ] - [ 0.0039069400000000, 0.0009302900000000, 0.0022649500000000 ] - [ 0.0001812800000000, -0.0006611800000000, -0.0000054100000000 ] - [ 0.0006655900000000, -0.0009733300000000, 0.0003771200000000 ] - [ -0.1461155500000000, 0.0390780600000000, 0.0806226100000000 ] - [ -0.0013966800000000, 0.0008545500000000, 0.0012559800000000 ] - [ 0.0035736700000000, 0.0007706000000000, 0.0010917700000000 ] - [ 0.0021331800000000, -0.0006175800000000, -0.0014114300000000 ] - [ 0.0031947200000000, 0.0001493400000000, -0.0003703100000000 ] - [ 0.0021523800000000, -0.0008145400000000, 0.0013716200000000 ] - [ -0.0004564200000000, -0.0027476800000000, -0.0015760000000000 ] - [ 0.0001161900000000, 0.0036266300000000, 0.0041477800000000 ] - [ 0.0064971000000000, 0.0016084200000000, -0.0116430800000000 ] - [ 0.0001637400000000, -0.0008604300000000, 0.0027613700000000 ] - [ -0.0006010200000000, -0.0005347000000000, -0.0000226200000000 ] - [ -0.0005528100000000, -0.0007460800000000, -0.0002478400000000 ] - [ 0.0011130300000000, 0.0013450700000000, -0.0002318900000000 ] - [ 0.0006227100000000, 0.0003641600000000, -0.0002132500000000 ] - [ 0.0006211000000000, -0.0001624300000000, 0.0001365000000000 ] - [ 0.0005921200000000, -0.0001094600000000, 0.0001715000000000 ] - [ -0.0015528600000000, -0.0022076900000000, -0.0003536000000000 ] - [ -0.0011843200000000, -0.0012929600000000, 0.0014608600000000 ] - [ 0.0006184000000000, -0.0008225000000000, -0.0001752400000000 ] - [ 0.0007508300000000, -0.0006778200000000, -0.0002069700000000 ] - [ 0.0026079900000000, -0.0015627600000000, -0.0021405800000000 ] - [ 0.0004244700000000, -0.0002178800000000, -0.0000120800000000 ] - [ -0.0001277900000000, -0.0006399700000000, 0.0000803700000000 ] - [ -0.0000945700000000, -0.0005037300000000, 0.0000912700000000 ] - [ 0.0034643800000000, -0.0024027600000000, 0.0037636000000000 ] - [ 0.0007663400000000, -0.0000441500000000, 0.0000666500000000 ] - [ 0.0005946800000000, -0.0002437700000000, -0.0000856800000000 ] - [ 0.0004351100000000, -0.0001246200000000, 0.0000404600000000 ] - [ -0.0005754300000000, -0.0013084700000000, 0.0003250700000000 ] - [ 0.0001061400000000, -0.0003748900000000, 0.0001464500000000 ] - [ 0.0002293000000000, -0.0006593100000000, 0.0005859200000000 ] - [ 0.0002462000000000, -0.0006522700000000, 0.0005888200000000 ] - [ -0.0012471600000000, 0.0015256300000000, 0.0019830000000000 ] - [ -0.0009810500000000, 0.0005776800000000, 0.0004192900000000 ] - [ -0.0063693500000000, -0.0028707300000000, 0.0042731300000000 ] - [ -0.0003634200000000, -0.0015577300000000, -0.0034484300000000 ] - [ -0.0002351800000000, -0.0002449100000000, -0.0003659500000000 ] - [ -0.0001348000000000, -0.0001554500000000, -0.0002428500000000 ] - [ 0.0014908100000000, 0.0007781400000000, 0.0003059500000000 ] - [ 0.0007368100000000, 0.0009143900000000, -0.0006307400000000 ] - [ 0.0001814500000000, -0.0001801900000000, -0.0003813400000000 ] - [ 0.0004127300000000, -0.0000393400000000, -0.0002354600000000 ] - [ 0.0001012900000000, -0.0004103600000000, 0.0000807700000000 ] - [ 0.0001419200000000, -0.0002868300000000, 0.0001761900000000 ] - [ 0.0004316100000000, -0.0005450600000000, -0.0001335800000000 ] - [ 0.0002085400000000, -0.0004586600000000, 0.0000558200000000 ] - [ -0.0016775800000000, 0.0002082700000000, -0.0010561100000000 ] - [ -0.0005903900000000, -0.0023246300000000, -0.0025063400000000 ] - [ -0.0006377000000000, -0.0004737500000000, 0.0003213700000000 ] - [ -0.0006910200000000, -0.0004308700000000, 0.0002615100000000 ] - [ 0.2889453800000000, -0.0021100100000000, 0.0027285800000000 ] - [ 0.0020384600000000, -0.0030878500000000, -0.0013729600000000 ] - [ -0.0000301400000000, 0.0017914100000000, -0.0007480600000000 ] - [ -0.0000356200000000, 0.0007810200000000, -0.0002278400000000 ] - [ -0.0091379100000000, -0.0023574900000000, -0.0076857400000000 ] - [ -0.0092262700000000, -0.0101226800000000, 0.0134444100000000 ] - [ 0.0022526700000000, 0.0007676700000000, 0.0016016900000000 ] - [ -0.0025018100000000, 0.0021036900000000, -0.0024253100000000 ] - [ -0.0001435400000000, 0.0005328300000000, -0.0004027200000000 ] - [ -0.0001430900000000, 0.0006600700000000, -0.0002372000000000 ] - [ -0.0021123000000000, -0.0061559300000000, -0.0017513900000000 ] - [ 0.0014665100000000, -0.0017664800000000, 0.0002020200000000 ] - [ 0.0006121000000000, 0.0006013400000000, -0.0003036900000000 ] - [ 0.0006177500000000, 0.0006399300000000, -0.0004978000000000 ] - [ 0.0070362200000000, 0.0072847800000000, 0.0057178400000000 ] - [ 0.0070442600000000, 0.0020171800000000, -0.0021013300000000 ] - [ -0.0032074900000000, -0.0008456700000000, -0.0001675900000000 ] - [ -0.0042253500000000, -0.0000001300000000, 0.0008577000000000 ] - [ -0.0062040700000000, -0.0095860500000000, 0.0019090800000000 ] - [ 0.0007603900000000, -0.0011446100000000, -0.0009831000000000 ] - [ -0.0090302300000000, 0.0127787800000000, -0.0026320900000000 ] - [ 0.0004988600000000, 0.0026396100000000, 0.0000553400000000 ] - [ 0.0114595000000000, 0.0112486300000000, -0.0093661100000000 ] - [ 0.0072267200000000, -0.0079034700000000, -0.0081710800000000 ] - [ -0.0124869500000000, -0.0053648400000000, 0.0136754400000000 ] - [ -0.0080356500000000, -0.0011385300000000, -0.0089701400000000 ] - [ -0.0020033100000000, 0.0010014700000000, 0.0001936300000000 ] - [ -0.0015946900000000, 0.0003462300000000, -0.0000181400000000 ] - [ -0.0080166000000000, -0.0011521000000000, -0.0009846200000000 ] - [ -0.0049337400000000, -0.0004764300000000, 0.0001909200000000 ] - [ 0.0013969300000000, 0.0003114900000000, 0.0005557900000000 ] - [ 0.0004200900000000, -0.0002074000000000, 0.0001437900000000 ] - [ -0.0018202300000000, 0.0009941200000000, -0.0002295300000000 ] - [ -0.0009277900000000, 0.0004046000000000, -0.0000655100000000 ] - [ -0.0002269400000000, 0.0013181800000000, 0.0006825700000000 ] - [ 0.0004701200000000, 0.0016282800000000, -0.0008395900000000 ] - [ 0.0004286300000000, -0.0002476400000000, -0.0003871800000000 ] - [ 0.0006405400000000, -0.0004787500000000, 0.0004044400000000 ] - [ 0.0010984700000000, 0.0012898200000000, -0.0008377000000000 ] - [ -0.0003064300000000, 0.0014888600000000, 0.0002340900000000 ] - [ 0.0008109800000000, 0.0010826800000000, 0.0002995100000000 ] - [ 0.0008044700000000, 0.0008907300000000, 0.0002308000000000 ] - [ -0.0039336200000000, -0.0008927700000000, 0.0009005900000000 ] - [ -0.0046289400000000, -0.0013320600000000, -0.0006056900000000 ] - [ -0.0013790000000000, 0.0009660700000000, 0.0002631500000000 ] - [ -0.0013342200000000, 0.0008244700000000, 0.0001453200000000 ] - [ -0.0136936400000000, 0.0133207900000000, -0.0029127400000000 ] - [ 0.0000514200000000, 0.0006651100000000, 0.0008216800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0739791600000000, 0.1201769000000000, 0.0623739100000000 ] - [ -0.0016858800000000, 0.0013712400000000, 0.0007942100000000 ] - [ 0.0010310700000000, -0.0013252000000000, 0.0013711200000000 ] - [ 0.0008309900000000, -0.0002924900000000, -0.0000026600000000 ] - [ 0.0029003400000000, 0.0010178900000000, 0.0009047900000000 ] - [ 0.0010238100000000, 0.0005773400000000, -0.0006517600000000 ] - [ -0.0009511600000000, -0.0026914200000000, 0.0005335200000000 ] - [ -0.0009547800000000, -0.0001327800000000, 0.0003121700000000 ] - [ 0.0011103900000000, 0.0031992100000000, 0.0014465500000000 ] - [ -0.0000457300000000, 0.0002871900000000, -0.0006078400000000 ] - [ -0.0008531200000000, -0.0008648200000000, -0.0005093700000000 ] - [ -0.0007222100000000, -0.0000526000000000, 0.0003114800000000 ] - [ -0.0009974600000000, 0.0014616600000000, 0.0002031000000000 ] - [ 0.0038433700000000, 0.0046340600000000, -0.0024484100000000 ] - [ -0.0011679100000000, -0.0014664700000000, 0.0014025600000000 ] - [ 0.0000675700000000, -0.0005625000000000, -0.0002843700000000 ] - [ 0.0034445900000000, 0.0005044500000000, -0.0013644200000000 ] - [ 0.0013032400000000, 0.0002481100000000, -0.0002946600000000 ] - [ -0.0028797800000000, -0.0013186600000000, 0.0024232200000000 ] - [ -0.0035684400000000, -0.0007707800000000, -0.0025130000000000 ] - [ -0.0287459900000000, 0.0909012500000000, -0.0758145100000000 ] - [ 0.0006673400000000, 0.0023628200000000, -0.0026347600000000 ] - [ 0.0002344900000000, -0.0018763400000000, -0.0008299500000000 ] - [ -0.0001110800000000, -0.0004013600000000, 0.0002030200000000 ] - [ -0.0009253200000000, -0.0015590100000000, 0.0004934700000000 ] - [ -0.0006220700000000, -0.0011878100000000, 0.0001452100000000 ] - [ 0.0016114400000000, 0.0023986500000000, 0.0006346000000000 ] - [ 0.0040523600000000, 0.0014997900000000, 0.0022993600000000 ] - [ 0.0005931900000000, -0.0011046000000000, 0.0000437800000000 ] - [ 0.0004687600000000, -0.0010331400000000, 0.0002296000000000 ] - [ -0.0414934600000000, 0.0390137600000000, 0.0240834400000000 ] - [ -0.0006059200000000, 0.0023593000000000, 0.0005123600000000 ] - [ 0.0018600100000000, 0.0024087800000000, 0.0018872900000000 ] - [ 0.0024169600000000, -0.0005168800000000, -0.0018884500000000 ] - [ 0.0030699600000000, 0.0005274600000000, -0.0005435600000000 ] - [ -0.0019125700000000, 0.0038189400000000, -0.0017623000000000 ] - [ 0.0005860300000000, -0.0021093300000000, 0.0004167500000000 ] - [ 0.0006963800000000, -0.0037330400000000, -0.0035060400000000 ] - [ -0.0008319800000000, 0.0099190900000000, -0.0022941500000000 ] - [ 0.0007686600000000, 0.0003395200000000, 0.0024487900000000 ] - [ -0.0004403100000000, -0.0014907100000000, -0.0006040900000000 ] - [ -0.0004345300000000, -0.0016050000000000, -0.0006532000000000 ] - [ -0.0005485100000000, -0.0006947200000000, 0.0004619700000000 ] - [ 0.0003661900000000, 0.0001548300000000, 0.0000101200000000 ] - [ 0.0006108400000000, -0.0009629000000000, -0.0001862400000000 ] - [ 0.0004224900000000, -0.0009000200000000, -0.0003376800000000 ] - [ -0.0002432700000000, -0.0020616800000000, -0.0005827500000000 ] - [ -0.0000526800000000, -0.0034563200000000, 0.0031882800000000 ] - [ 0.0007470300000000, -0.0016210400000000, -0.0003552900000000 ] - [ 0.0007515400000000, -0.0013347300000000, -0.0004287500000000 ] - [ 0.0018889300000000, -0.0012982500000000, -0.0014308700000000 ] - [ 0.0004254900000000, 0.0001836600000000, 0.0000372800000000 ] - [ -0.0004671500000000, -0.0014629900000000, -0.0001572400000000 ] - [ -0.0001953300000000, -0.0011579300000000, 0.0001010300000000 ] - [ 0.0024514000000000, -0.0010865600000000, 0.0017989200000000 ] - [ 0.0002840900000000, -0.0002393300000000, -0.0001328700000000 ] - [ 0.0000496000000000, -0.0005626000000000, -0.0000102200000000 ] - [ -0.0003999200000000, -0.0003201500000000, 0.0004372700000000 ] - [ 0.0003814800000000, -0.0014301200000000, 0.0003845800000000 ] - [ 0.0006183500000000, -0.0006405400000000, 0.0004385400000000 ] - [ 0.0003734800000000, -0.0015894500000000, 0.0009783000000000 ] - [ 0.0004594100000000, -0.0017083700000000, 0.0011723400000000 ] - [ -0.0018295400000000, -0.0005606500000000, 0.0000928800000000 ] - [ -0.0017916300000000, 0.0002019100000000, 0.0012549300000000 ] - [ 0.0011070600000000, -0.0039486300000000, 0.0082892200000000 ] - [ 0.0015241200000000, -0.0004182500000000, -0.0030373900000000 ] - [ -0.0005649700000000, -0.0006667900000000, -0.0004187500000000 ] - [ -0.0004695600000000, -0.0006529700000000, -0.0005013800000000 ] - [ -0.0011485300000000, 0.0010036900000000, -0.0013780500000000 ] - [ -0.0004567600000000, 0.0006975900000000, -0.0004114700000000 ] - [ 0.0005974700000000, -0.0010080600000000, -0.0006788700000000 ] - [ 0.0005389900000000, -0.0009446400000000, -0.0006628500000000 ] - [ -0.0002507300000000, -0.0013987100000000, -0.0000491700000000 ] - [ -0.0004218100000000, -0.0012278700000000, -0.0001672200000000 ] - [ 0.0002424100000000, -0.0013450500000000, 0.0001677300000000 ] - [ 0.0000526400000000, -0.0011266200000000, 0.0002260200000000 ] - [ -0.0010385600000000, -0.0026672700000000, 0.0004544500000000 ] - [ -0.0000778700000000, -0.0025399600000000, -0.0026621600000000 ] - [ -0.0006760400000000, -0.0012473100000000, 0.0006516100000000 ] - [ -0.0007235400000000, -0.0013104800000000, 0.0007115000000000 ] - [ 0.0006008800000000, -0.2826292000000000, -0.0216468100000000 ] - [ 0.0028874300000000, -0.0035097500000000, -0.0001555700000000 ] - [ -0.0005857400000000, 0.0016586600000000, -0.0010895600000000 ] - [ -0.0015977500000000, 0.0016582300000000, 0.0000899600000000 ] - [ -0.0098101300000000, -0.0052594500000000, -0.0061644400000000 ] - [ -0.0021563700000000, -0.0052546100000000, 0.0019847800000000 ] - [ 0.0005748500000000, 0.0035601700000000, -0.0009640000000000 ] - [ 0.0019154400000000, 0.0011606400000000, 0.0000169100000000 ] - [ -0.0008542100000000, 0.0019747200000000, -0.0000814200000000 ] - [ -0.0007276500000000, 0.0019740000000000, 0.0000297400000000 ] - [ 0.0062973400000000, 0.0005837100000000, 0.0008012900000000 ] - [ 0.0019472400000000, -0.0022617900000000, -0.0007550100000000 ] - [ 0.0007925900000000, 0.0015408300000000, -0.0003264200000000 ] - [ 0.0008305000000000, 0.0014868200000000, -0.0002953300000000 ] - [ 0.0018057000000000, 0.0066513400000000, 0.0071810600000000 ] - [ 0.0070058400000000, 0.0066021300000000, -0.0111999900000000 ] - [ -0.0019337600000000, -0.0016848800000000, -0.0012953500000000 ] - [ -0.0009261800000000, -0.0003348500000000, 0.0011663400000000 ] - [ 0.0118858000000000, 0.0042214700000000, -0.0031211200000000 ] - [ 0.0022883800000000, -0.0010517600000000, 0.0023325100000000 ] - [ -0.0098467000000000, 0.0063983000000000, 0.0015540000000000 ] - [ -0.0008772400000000, 0.0006008300000000, -0.0001660800000000 ] - [ 0.0006611100000000, 0.0100539100000000, -0.0128292700000000 ] - [ -0.0017664800000000, 0.0149868300000000, 0.0160424800000000 ] - [ -0.0095384600000000, -0.0089130400000000, 0.0096526000000000 ] - [ 0.0050750600000000, -0.0097023500000000, 0.0027323800000000 ] - [ -0.0009769700000000, 0.0017934300000000, 0.0001546600000000 ] - [ -0.0008870900000000, 0.0010889200000000, 0.0003602600000000 ] - [ -0.0031470300000000, -0.0035500900000000, -0.0011058600000000 ] - [ -0.0027072200000000, -0.0011384000000000, 0.0012911500000000 ] - [ 0.0016157700000000, 0.0020379500000000, -0.0004839500000000 ] - [ 0.0017016600000000, 0.0021509000000000, 0.0005043300000000 ] - [ -0.0006373700000000, 0.0015896600000000, -0.0000338100000000 ] - [ -0.0003577800000000, 0.0007917300000000, -0.0000753700000000 ] - [ -0.0006441800000000, 0.0017321400000000, 0.0005545500000000 ] - [ -0.0009953400000000, 0.0023215900000000, -0.0005591700000000 ] - [ 0.0012104500000000, 0.0016313100000000, 0.0004202600000000 ] - [ 0.0012966500000000, 0.0017339900000000, -0.0005739100000000 ] - [ -0.0002551500000000, 0.0043646800000000, 0.0003851900000000 ] - [ -0.0005771800000000, 0.0034244800000000, -0.0006431300000000 ] - [ 0.0010405400000000, 0.0026116400000000, 0.0003323100000000 ] - [ 0.0009730600000000, 0.0021816800000000, 0.0002628100000000 ] - [ -0.0024278200000000, -0.0006070500000000, 0.0013675400000000 ] - [ -0.0018099800000000, -0.0021050100000000, -0.0013093900000000 ] - [ -0.0010739500000000, 0.0020229000000000, 0.0002397200000000 ] - [ -0.0011715800000000, 0.0020464000000000, 0.0001098300000000 ] - [ -0.0122792200000000, 0.0084797400000000, 0.0003103200000000 ] - [ -0.0009847800000000, -0.0006967200000000, 0.0014634300000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0712817400000000, -0.1163591700000000, -0.0586156500000000 ] - [ 0.0008398700000000, -0.0012485000000000, -0.0005804600000000 ] - [ -0.0001860000000000, 0.0012116900000000, -0.0011489000000000 ] - [ 0.0000122100000000, 0.0001826500000000, 0.0002192300000000 ] - [ -0.0020804500000000, -0.0008895800000000, -0.0006766300000000 ] - [ -0.0001961300000000, -0.0004535300000000, 0.0008956400000000 ] - [ 0.0001065000000000, 0.0025589600000000, -0.0003228700000000 ] - [ 0.0001203700000000, 0.0000304300000000, -0.0001046700000000 ] - [ -0.0004281800000000, -0.0033525400000000, -0.0013660800000000 ] - [ 0.0007110100000000, -0.0004643100000000, 0.0006689000000000 ] - [ 0.0001696000000000, 0.0010430000000000, 0.0005690800000000 ] - [ 0.0000429500000000, 0.0002433300000000, -0.0002406400000000 ] - [ 0.0003214500000000, -0.0016321600000000, -0.0001336800000000 ] - [ -0.0044818700000000, -0.0047816300000000, 0.0024986300000000 ] - [ 0.0018323000000000, 0.0016428200000000, -0.0013220900000000 ] - [ 0.0006085000000000, 0.0007497900000000, 0.0003497500000000 ] - [ -0.0033837100000000, -0.0004980200000000, 0.0017877100000000 ] - [ -0.0012416000000000, -0.0002421800000000, 0.0007250700000000 ] - [ 0.0028206400000000, 0.0013180100000000, -0.0019572800000000 ] - [ 0.0035104500000000, 0.0007893800000000, 0.0029632500000000 ] - [ 0.0279758300000000, -0.0891426200000000, 0.0729285100000000 ] - [ 0.0002418200000000, -0.0026573900000000, 0.0031172800000000 ] - [ -0.0011368100000000, 0.0021814000000000, 0.0013119900000000 ] - [ -0.0007957400000000, 0.0007075000000000, 0.0002856300000000 ] - [ 0.0012506500000000, 0.0011605700000000, -0.0009509100000000 ] - [ 0.0009530500000000, 0.0007956100000000, -0.0006092600000000 ] - [ -0.0019471100000000, -0.0020131100000000, -0.0010980900000000 ] - [ -0.0044039300000000, -0.0011064200000000, -0.0027754600000000 ] - [ -0.0009236600000000, 0.0007096700000000, -0.0005070500000000 ] - [ -0.0007963000000000, 0.0006389400000000, -0.0006893300000000 ] - [ 0.0427221800000000, -0.0384268800000000, -0.0251058400000000 ] - [ 0.0009391400000000, -0.0019744500000000, -0.0009850300000000 ] - [ -0.0018634800000000, -0.0024254100000000, -0.0017484900000000 ] - [ -0.0024113100000000, 0.0004911700000000, 0.0020056100000000 ] - [ -0.0030367500000000, -0.0005521900000000, 0.0006756900000000 ] - [ 0.0019149300000000, -0.0038366100000000, 0.0018977700000000 ] - [ 0.0003264500000000, 0.0024060800000000, 0.0000822200000000 ] - [ 0.0002090000000000, 0.0040322500000000, 0.0039829600000000 ] - [ -0.0002086500000000, -0.0101310500000000, 0.0028579000000000 ] - [ -0.0016828900000000, -0.0006289200000000, -0.0020002100000000 ] - [ -0.0004050800000000, 0.0016130300000000, 0.0008298600000000 ] - [ -0.0004096800000000, 0.0017280600000000, 0.0008764700000000 ] - [ 0.0013916800000000, 0.0005670100000000, -0.0002349400000000 ] - [ 0.0004807300000000, -0.0002778200000000, 0.0002100100000000 ] - [ 0.0002328300000000, 0.0010824400000000, 0.0004089800000000 ] - [ 0.0004222700000000, 0.0010184500000000, 0.0005593200000000 ] - [ -0.0006015200000000, 0.0019387700000000, 0.0008186000000000 ] - [ -0.0007913300000000, 0.0033652400000000, -0.0029953800000000 ] - [ -0.0000767500000000, 0.0014436900000000, 0.0004259900000000 ] - [ -0.0000785500000000, 0.0011551500000000, 0.0004983600000000 ] - [ -0.0025692900000000, 0.0014767100000000, 0.0015040100000000 ] - [ -0.0011029500000000, -0.0000084600000000, 0.0000323000000000 ] - [ -0.0002079400000000, 0.0012829100000000, 0.0002268000000000 ] - [ -0.0004804000000000, 0.0009781700000000, -0.0000344500000000 ] - [ -0.0017784200000000, 0.0012589300000000, -0.0017171300000000 ] - [ 0.0003839200000000, 0.0004126700000000, 0.0002017400000000 ] - [ 0.0000138300000000, 0.0005595900000000, 0.0004423200000000 ] - [ 0.0004678200000000, 0.0003181300000000, -0.0000087700000000 ] - [ -0.0004501300000000, 0.0014309800000000, 0.0000472200000000 ] - [ -0.0006872900000000, 0.0006402000000000, -0.0000124300000000 ] - [ 0.0005328600000000, 0.0012939700000000, -0.0004963600000000 ] - [ 0.0004470700000000, 0.0014144700000000, -0.0006927100000000 ] - [ 0.0009323400000000, 0.0008594900000000, 0.0003922500000000 ] - [ 0.0008989700000000, 0.0000932600000000, -0.0007851700000000 ] - [ -0.0007723400000000, 0.0035677400000000, -0.0088341000000000 ] - [ -0.0012101500000000, 0.0000053600000000, 0.0025675900000000 ] - [ 0.0002375300000000, 0.0010647400000000, -0.0000404000000000 ] - [ 0.0001436900000000, 0.0010528900000000, 0.0000417900000000 ] - [ 0.0008320600000000, -0.0014066200000000, 0.0009258600000000 ] - [ 0.0001330900000000, -0.0011023200000000, -0.0000468400000000 ] - [ -0.0002709900000000, 0.0014071300000000, 0.0002190800000000 ] - [ -0.0002124100000000, 0.0013443400000000, 0.0002057000000000 ] - [ 0.0002497000000000, 0.0013990000000000, 0.0001814900000000 ] - [ 0.0004205100000000, 0.0012298400000000, 0.0002970000000000 ] - [ -0.0002426800000000, 0.0013467800000000, -0.0000370300000000 ] - [ -0.0000554400000000, 0.0011300900000000, -0.0000930700000000 ] - [ 0.0019611600000000, 0.0029880600000000, 0.0000256900000000 ] - [ 0.0009822300000000, 0.0028274700000000, 0.0031369100000000 ] - [ -0.0002273000000000, 0.0009494200000000, -0.0001676000000000 ] - [ -0.0001799100000000, 0.0010146600000000, -0.0002287700000000 ] - [ -0.0035177900000000, 0.2764790000000000, 0.0210316200000000 ] - [ -0.0032685400000000, 0.0035017300000000, -0.0006757700000000 ] - [ 0.0009516600000000, -0.0016404000000000, 0.0002400100000000 ] - [ 0.0019638400000000, -0.0016408200000000, -0.0009311400000000 ] - [ 0.0102678000000000, 0.0052609100000000, 0.0053640200000000 ] - [ 0.0025530800000000, 0.0052658900000000, -0.0028586000000000 ] - [ -0.0009495500000000, -0.0035177800000000, 0.0001146600000000 ] - [ -0.0022803000000000, -0.0011419700000000, -0.0008566300000000 ] - [ 0.0004891100000000, -0.0020016200000000, -0.0007674500000000 ] - [ 0.0003610500000000, -0.0020024300000000, -0.0008761300000000 ] - [ -0.0059750800000000, -0.0005499600000000, -0.0016619500000000 ] - [ -0.0015939000000000, 0.0023035100000000, -0.0000840600000000 ] - [ -0.0004289200000000, -0.0015673100000000, -0.0005203400000000 ] - [ -0.0004682300000000, -0.0015138800000000, -0.0005506800000000 ] - [ -0.0021605400000000, -0.0065822300000000, -0.0080311800000000 ] - [ -0.0074736800000000, -0.0066318200000000, 0.0104749800000000 ] - [ 0.0013200300000000, 0.0016634300000000, 0.0011913600000000 ] - [ 0.0003156500000000, 0.0003233400000000, -0.0012550600000000 ] - [ -0.0111937100000000, -0.0042348600000000, 0.0030288300000000 ] - [ -0.0016697300000000, 0.0010453600000000, -0.0024256800000000 ] - [ 0.0107036200000000, -0.0064129400000000, -0.0017425700000000 ] - [ 0.0017842900000000, -0.0006226900000000, -0.0000186700000000 ] - [ -0.0016392400000000, -0.0101053800000000, 0.0125844300000000 ] - [ 0.0008856600000000, -0.0149628400000000, -0.0161196800000000 ] - [ 0.0111679200000000, 0.0089423800000000, -0.0091551100000000 ] - [ -0.0033416800000000, 0.0098329700000000, -0.0023720300000000 ] - [ -0.0007658800000000, -0.0018794400000000, 0.0002405000000000 ] - [ -0.0008611300000000, -0.0011829900000000, 0.0000336700000000 ] - [ 0.0013954600000000, 0.0036338500000000, 0.0014869400000000 ] - [ 0.0009652300000000, 0.0012270300000000, -0.0008849300000000 ] - [ 0.0001347200000000, -0.0021218100000000, 0.0008673200000000 ] - [ 0.0000482900000000, -0.0022399500000000, -0.0001012900000000 ] - [ 0.0000191600000000, -0.0015866600000000, -0.0000650800000000 ] - [ -0.0002617800000000, -0.0007879700000000, -0.0000178900000000 ] - [ 0.0012705600000000, -0.0017290400000000, -0.0006522500000000 ] - [ 0.0016289700000000, -0.0023295100000000, 0.0004624300000000 ] - [ -0.0003108500000000, -0.0016297300000000, -0.0006107600000000 ] - [ -0.0004021400000000, -0.0017366600000000, 0.0003866000000000 ] - [ -0.0006458200000000, -0.0043868100000000, -0.0005868400000000 ] - [ -0.0003295800000000, -0.0034374700000000, 0.0004698400000000 ] - [ 0.0007108500000000, -0.0025293300000000, 0.0000605200000000 ] - [ 0.0007775400000000, -0.0021009300000000, 0.0001310200000000 ] - [ 0.0006763700000000, 0.0005477900000000, -0.0009739700000000 ] - [ 0.0000666500000000, 0.0020344800000000, 0.0017028100000000 ] - [ -0.0006738300000000, -0.0019396800000000, 0.0001519500000000 ] - [ -0.0005762000000000, -0.0019650900000000, 0.0002853400000000 ] - [ 0.0140831900000000, -0.0085178700000000, 0.0000071000000000 ] - [ 0.0027510300000000, 0.0006280100000000, -0.0010546200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0487229400000000, 0.0651794600000000, 0.0636831200000000 ] - [ -0.0005600200000000, -0.0010585200000000, -0.0037319400000000 ] - [ 0.0004806800000000, 0.0002364300000000, 0.0000140000000000 ] - [ 0.0002502100000000, -0.0001236300000000, -0.0003100600000000 ] - [ -0.0030262400000000, 0.0015359400000000, 0.0007108400000000 ] - [ 0.0022005700000000, -0.0015090000000000, -0.0027829000000000 ] - [ 0.0001579800000000, -0.0038005600000000, 0.0019537400000000 ] - [ 0.0001216100000000, 0.0022998200000000, -0.0022719500000000 ] - [ 0.0015748700000000, 0.0020207400000000, 0.0016161000000000 ] - [ -0.0018281800000000, -0.0010299600000000, -0.0022172700000000 ] - [ -0.0010741400000000, -0.0005633100000000, -0.0002864100000000 ] - [ -0.0007900100000000, 0.0004138600000000, -0.0004187400000000 ] - [ -0.0024112400000000, -0.0004261500000000, 0.0013290400000000 ] - [ 0.0006126300000000, 0.0012141900000000, -0.0016504400000000 ] - [ -0.0013639400000000, -0.0019643900000000, 0.0031425500000000 ] - [ -0.0000152000000000, -0.0002033200000000, -0.0004977700000000 ] - [ -0.0032493700000000, -0.0010425000000000, 0.0030225200000000 ] - [ 0.0003533000000000, 0.0001332400000000, -0.0006106500000000 ] - [ 0.0038964500000000, 0.0035985600000000, 0.0009629100000000 ] - [ -0.0031551300000000, -0.0008234900000000, -0.0024803300000000 ] - [ 0.0312682700000000, -0.0736957500000000, 0.1033088500000000 ] - [ 0.0005034400000000, 0.0014048200000000, -0.0047121100000000 ] - [ 0.0005263600000000, 0.0005789800000000, 0.0020456000000000 ] - [ -0.0006606700000000, 0.0004263100000000, -0.0004436800000000 ] - [ 0.0001556200000000, -0.0003929500000000, 0.0002325000000000 ] - [ -0.0000964700000000, -0.0003412500000000, -0.0003640000000000 ] - [ 0.0028453900000000, 0.0018626500000000, 0.0007112000000000 ] - [ -0.0048107000000000, 0.0000463400000000, -0.0036128100000000 ] - [ -0.0000677400000000, -0.0003077200000000, -0.0002788300000000 ] - [ -0.0004760400000000, -0.0001116100000000, -0.0004538800000000 ] - [ -0.0852997500000000, 0.0239256100000000, 0.0759434500000000 ] - [ 0.0006859800000000, 0.0002554600000000, -0.0029169700000000 ] - [ 0.0000211600000000, 0.0010474700000000, 0.0025052800000000 ] - [ 0.0006174100000000, -0.0006129700000000, -0.0016172300000000 ] - [ 0.0022743700000000, -0.0006951500000000, 0.0004181700000000 ] - [ -0.0024769900000000, 0.0023537700000000, -0.0023154100000000 ] - [ 0.0006280100000000, 0.0027034200000000, 0.0018331800000000 ] - [ 0.0008771700000000, -0.0037163800000000, -0.0036475600000000 ] - [ 0.0064371600000000, 0.0005517800000000, -0.0016464200000000 ] - [ -0.0013353500000000, 0.0012003300000000, -0.0037334500000000 ] - [ -0.0006151400000000, -0.0001774800000000, 0.0002701800000000 ] - [ -0.0002960200000000, -0.0004651800000000, -0.0003990300000000 ] - [ 0.0012163700000000, 0.0010387500000000, 0.0003459300000000 ] - [ 0.0005148100000000, -0.0000510600000000, -0.0004260700000000 ] - [ 0.0005032100000000, 0.0000400100000000, 0.0002466100000000 ] - [ 0.0004571000000000, -0.0000976900000000, -0.0000148300000000 ] - [ 0.0003272500000000, -0.0031426600000000, 0.0007314900000000 ] - [ -0.0008362600000000, 0.0028427800000000, -0.0024167600000000 ] - [ 0.0001825500000000, -0.0001725900000000, 0.0002644900000000 ] - [ 0.0005810000000000, -0.0005368900000000, -0.0003735000000000 ] - [ 0.0007171700000000, -0.0007323100000000, -0.0008332800000000 ] - [ 0.0001874000000000, 0.0003629700000000, -0.0002852300000000 ] - [ -0.0002928500000000, -0.0003913200000000, 0.0002606900000000 ] - [ -0.0003731200000000, -0.0001985900000000, -0.0001212100000000 ] - [ 0.0023722800000000, -0.0014701600000000, 0.0034256500000000 ] - [ 0.0000611800000000, 0.0000284400000000, -0.0006269900000000 ] - [ 0.0000834700000000, -0.0003015600000000, 0.0002551600000000 ] - [ 0.0003871800000000, 0.0000540000000000, -0.0000305600000000 ] - [ -0.0003869100000000, -0.0004937000000000, 0.0008353800000000 ] - [ -0.0000293100000000, -0.0001340700000000, -0.0002854800000000 ] - [ 0.0003991500000000, -0.0004263600000000, 0.0005463700000000 ] - [ 0.0004625000000000, -0.0002203800000000, 0.0000939500000000 ] - [ -0.0016797900000000, 0.0001228700000000, 0.0023998300000000 ] - [ 0.0002429100000000, 0.0002358300000000, -0.0010435500000000 ] - [ 0.0003641000000000, 0.0056319400000000, -0.0015723800000000 ] - [ 0.0015342400000000, -0.0012473900000000, -0.0031823600000000 ] - [ -0.0002204400000000, 0.0001011600000000, -0.0001309700000000 ] - [ -0.0002701300000000, 0.0001497100000000, -0.0002793400000000 ] - [ 0.0004971500000000, -0.0006771700000000, 0.0016745300000000 ] - [ -0.0003118200000000, 0.0002718300000000, -0.0012099000000000 ] - [ 0.0003965500000000, -0.0001381200000000, -0.0003053500000000 ] - [ 0.0000403400000000, -0.0000401300000000, -0.0003944000000000 ] - [ 0.0001726600000000, -0.0003200100000000, 0.0002891400000000 ] - [ -0.0002850900000000, -0.0003637700000000, -0.0002328900000000 ] - [ -0.0000965000000000, -0.0003588200000000, 0.0002999900000000 ] - [ 0.0001056200000000, -0.0000469800000000, -0.0001312300000000 ] - [ 0.0015117500000000, 0.0023132800000000, 0.0016350800000000 ] - [ 0.0000917700000000, -0.0033395400000000, -0.0033126400000000 ] - [ -0.0004171600000000, -0.0003797800000000, 0.0003967300000000 ] - [ -0.0005559900000000, -0.0001140100000000, 0.0001154900000000 ] - [ -0.0023872400000000, -0.0240770700000000, -0.2745484800000000 ] - [ 0.0007779300000000, 0.0002425800000000, 0.0066155300000000 ] - [ 0.0003780800000000, -0.0004993400000000, -0.0003362800000000 ] - [ -0.0001357800000000, 0.0006770600000000, -0.0003360600000000 ] - [ 0.0139511000000000, 0.0024163000000000, 0.0078758600000000 ] - [ -0.0071035500000000, -0.0058040000000000, 0.0078983700000000 ] - [ -0.0022075500000000, 0.0005489300000000, -0.0031483800000000 ] - [ 0.0018270800000000, -0.0004229600000000, 0.0009699400000000 ] - [ -0.0003685600000000, 0.0004415600000000, -0.0002657900000000 ] - [ -0.0002047800000000, 0.0003313100000000, -0.0002661300000000 ] - [ -0.0011204000000000, -0.0012033600000000, -0.0044819000000000 ] - [ 0.0008025000000000, 0.0003453900000000, 0.0020090600000000 ] - [ 0.0003025800000000, 0.0000862900000000, -0.0005634200000000 ] - [ 0.0001087400000000, 0.0001165200000000, -0.0003351500000000 ] - [ 0.0014710400000000, 0.0108372600000000, 0.0062583800000000 ] - [ -0.0063365900000000, -0.0076307700000000, 0.0062799700000000 ] - [ 0.0005600200000000, -0.0015715000000000, 0.0005849400000000 ] - [ 0.0003049300000000, 0.0008358900000000, -0.0010685500000000 ] - [ 0.0051353800000000, 0.0023119500000000, -0.0105909700000000 ] - [ 0.0009303000000000, 0.0000001600000000, 0.0033135300000000 ] - [ 0.0057794400000000, -0.0011002800000000, -0.0104977500000000 ] - [ 0.0007682700000000, -0.0002988400000000, 0.0035426300000000 ] - [ -0.0045234600000000, -0.0170991800000000, 0.0155760600000000 ] - [ -0.0023181000000000, 0.0174628400000000, 0.0151064600000000 ] - [ -0.0106201300000000, -0.0021971700000000, 0.0095895200000000 ] - [ 0.0131151600000000, -0.0017514000000000, 0.0068955200000000 ] - [ -0.0001913700000000, 0.0004517000000000, 0.0000490900000000 ] - [ -0.0006160800000000, 0.0002155800000000, 0.0007766400000000 ] - [ -0.0017977400000000, -0.0000788600000000, -0.0032259300000000 ] - [ 0.0003382100000000, -0.0011306100000000, 0.0037716200000000 ] - [ -0.0001950900000000, -0.0007158100000000, -0.0003412100000000 ] - [ 0.0014740300000000, 0.0013526700000000, 0.0004861600000000 ] - [ -0.0009284900000000, 0.0005662700000000, -0.0006798600000000 ] - [ -0.0004097800000000, 0.0001387100000000, 0.0004817100000000 ] - [ -0.0002672900000000, 0.0011630200000000, 0.0007090400000000 ] - [ 0.0013629300000000, -0.0003039100000000, -0.0008283600000000 ] - [ 0.0007408400000000, 0.0006291900000000, -0.0000989700000000 ] - [ 0.0002000800000000, -0.0006636400000000, 0.0002449300000000 ] - [ 0.0007554500000000, 0.0002895800000000, -0.0023702600000000 ] - [ -0.0015719000000000, 0.0003653800000000, 0.0023799500000000 ] - [ 0.0008156400000000, 0.0004956300000000, 0.0000358900000000 ] - [ 0.0010298400000000, 0.0005238600000000, 0.0004353700000000 ] - [ -0.0009285700000000, 0.0009389700000000, 0.0005722700000000 ] - [ -0.0017396300000000, -0.0019080700000000, -0.0006016500000000 ] - [ -0.0008181900000000, 0.0003782500000000, 0.0001045400000000 ] - [ -0.0008438300000000, 0.0003171500000000, 0.0002168900000000 ] - [ -0.0048801400000000, 0.0063003700000000, -0.0084411300000000 ] - [ 0.0003270500000000, -0.0000500100000000, 0.0033353900000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0478321000000000, -0.0626294600000000, -0.0624131600000000 ] - [ -0.0002909100000000, 0.0011588400000000, 0.0039505900000000 ] - [ 0.0003692100000000, -0.0003574900000000, 0.0002106000000000 ] - [ 0.0005956700000000, 0.0000041700000000, 0.0005330400000000 ] - [ 0.0038568100000000, -0.0014239200000000, -0.0004903500000000 ] - [ -0.0013446700000000, 0.0016172300000000, 0.0029920100000000 ] - [ -0.0010105600000000, 0.0036943500000000, -0.0017285500000000 ] - [ -0.0009630200000000, -0.0024145300000000, 0.0024902800000000 ] - [ -0.0008928300000000, -0.0022015200000000, -0.0015588600000000 ] - [ 0.0024963000000000, 0.0008446100000000, 0.0022800800000000 ] - [ 0.0004053700000000, 0.0007446600000000, 0.0003645100000000 ] - [ 0.0001162400000000, -0.0002343800000000, 0.0004859800000000 ] - [ 0.0017365700000000, 0.0002415600000000, -0.0012473100000000 ] - [ -0.0012831400000000, -0.0013923100000000, 0.0017143400000000 ] - [ 0.0020485400000000, 0.0021607800000000, -0.0030908500000000 ] - [ 0.0006885300000000, 0.0003802000000000, 0.0005693000000000 ] - [ 0.0033004200000000, 0.0010343300000000, -0.0025827300000000 ] - [ -0.0002874300000000, -0.0001347100000000, 0.0010375600000000 ] - [ -0.0039596100000000, -0.0036154600000000, -0.0005298200000000 ] - [ 0.0030948800000000, 0.0008267000000000, 0.0029285400000000 ] - [ -0.0328261500000000, 0.0775286000000000, -0.1067060500000000 ] - [ 0.0004027700000000, -0.0017145800000000, 0.0051719200000000 ] - [ -0.0014277900000000, -0.0002808300000000, -0.0015624300000000 ] - [ -0.0002443300000000, -0.0001300700000000, 0.0009243500000000 ] - [ 0.0001731200000000, -0.0000039600000000, -0.0006925500000000 ] - [ 0.0004264700000000, -0.0000550700000000, -0.0000968400000000 ] - [ -0.0031538600000000, -0.0014507500000000, -0.0011614600000000 ] - [ 0.0044785900000000, 0.0003520400000000, 0.0031467000000000 ] - [ -0.0002600200000000, -0.0000900300000000, -0.0001804500000000 ] - [ 0.0001483200000000, -0.0002865600000000, -0.0000055200000000 ] - [ 0.0886739500000000, -0.0247001100000000, -0.0775245000000000 ] - [ -0.0003621500000000, 0.0001431300000000, 0.0024475300000000 ] - [ -0.0000151800000000, -0.0010456900000000, -0.0023618200000000 ] - [ -0.0006156600000000, 0.0006117000000000, 0.0017402300000000 ] - [ -0.0022489400000000, 0.0006911200000000, -0.0003010000000000 ] - [ 0.0024753100000000, -0.0023532800000000, 0.0024484500000000 ] - [ 0.0002742300000000, -0.0024032800000000, -0.0013558800000000 ] - [ 0.0000240200000000, 0.0040172700000000, 0.0041293400000000 ] - [ -0.0072914500000000, -0.0008351300000000, 0.0021140500000000 ] - [ 0.0004372700000000, -0.0014976200000000, 0.0041983300000000 ] - [ -0.0002311800000000, 0.0002958000000000, -0.0000476400000000 ] - [ -0.0005498000000000, 0.0005838300000000, 0.0006217600000000 ] - [ -0.0003777600000000, -0.0011684800000000, -0.0001188900000000 ] - [ 0.0003342700000000, -0.0000624200000000, 0.0006429800000000 ] - [ 0.0003425100000000, 0.0000774000000000, -0.0000237000000000 ] - [ 0.0003893900000000, 0.0002142800000000, 0.0002350700000000 ] - [ -0.0011803800000000, 0.0030249100000000, -0.0005119500000000 ] - [ -0.0000046500000000, -0.0029473600000000, 0.0026263300000000 ] - [ 0.0004895100000000, -0.0000068800000000, -0.0001929600000000 ] - [ 0.0000922700000000, 0.0003578000000000, 0.0004419000000000 ] - [ -0.0013858300000000, 0.0009116000000000, 0.0008930600000000 ] - [ -0.0008624800000000, -0.0001802500000000, 0.0003570700000000 ] - [ -0.0003822100000000, 0.0002099200000000, -0.0001936400000000 ] - [ -0.0003007600000000, 0.0000197800000000, 0.0001901400000000 ] - [ -0.0016826700000000, 0.0016371500000000, -0.0033287400000000 ] - [ 0.0006075100000000, 0.0001526400000000, 0.0006925900000000 ] - [ -0.0000194100000000, 0.0003003100000000, 0.0001753800000000 ] - [ -0.0003236100000000, -0.0000538800000000, 0.0004643400000000 ] - [ 0.0003206600000000, 0.0004904800000000, -0.0004017500000000 ] - [ -0.0000355200000000, 0.0001355900000000, 0.0007143400000000 ] - [ 0.0005040100000000, 0.0001279500000000, -0.0000643400000000 ] - [ 0.0004417500000000, -0.0000762500000000, 0.0003859000000000 ] - [ 0.0007859800000000, 0.0001823500000000, -0.0019263100000000 ] - [ -0.0011412900000000, 0.0000674400000000, 0.0015216000000000 ] - [ 0.0000012300000000, -0.0059962000000000, 0.0011175100000000 ] - [ -0.0011989600000000, 0.0008596500000000, 0.0027093700000000 ] - [ -0.0001087200000000, 0.0002955600000000, -0.0003297200000000 ] - [ -0.0000582200000000, 0.0002478200000000, -0.0001800200000000 ] - [ -0.0008235000000000, 0.0002829900000000, -0.0021379000000000 ] - [ -0.0000136100000000, -0.0006652800000000, 0.0007481200000000 ] - [ -0.0000679900000000, 0.0005362100000000, -0.0001535600000000 ] - [ 0.0002883200000000, 0.0004392900000000, -0.0000646600000000 ] - [ -0.0001727800000000, 0.0003217800000000, -0.0001593700000000 ] - [ 0.0002854900000000, 0.0003640900000000, 0.0003634900000000 ] - [ 0.0000966200000000, 0.0003593000000000, -0.0001704800000000 ] - [ -0.0001056400000000, 0.0000470400000000, 0.0002604200000000 ] - [ -0.0005926000000000, -0.0020017800000000, -0.0011359600000000 ] - [ 0.0008085200000000, 0.0036270600000000, 0.0037792000000000 ] - [ -0.0004855300000000, 0.0000814400000000, 0.0000845800000000 ] - [ -0.0003471400000000, -0.0001849700000000, 0.0003679200000000 ] - [ -0.0003736700000000, 0.0185601500000000, 0.2776171100000000 ] - [ -0.0011473000000000, -0.0002787600000000, -0.0074444800000000 ] - [ -0.0000087200000000, 0.0005224400000000, -0.0005087300000000 ] - [ 0.0005052800000000, -0.0006514100000000, -0.0005085300000000 ] - [ -0.0135825900000000, -0.0024284800000000, -0.0087024000000000 ] - [ 0.0074060800000000, 0.0057240800000000, -0.0086803200000000 ] - [ 0.0018420300000000, -0.0005286900000000, 0.0023062700000000 ] - [ -0.0021954800000000, 0.0004518100000000, -0.0018117000000000 ] - [ 0.0000018200000000, -0.0004656900000000, -0.0005804300000000 ] - [ -0.0001632600000000, -0.0003556300000000, -0.0005807800000000 ] - [ 0.0015220100000000, 0.0012607400000000, 0.0036407800000000 ] - [ -0.0004346400000000, -0.0003242400000000, -0.0028459200000000 ] - [ 0.0000648500000000, -0.0001088400000000, -0.0002815800000000 ] - [ 0.0002584000000000, -0.0001396600000000, -0.0005105300000000 ] - [ -0.0018464100000000, -0.0108361800000000, -0.0070892700000000 ] - [ 0.0058954100000000, 0.0075832000000000, -0.0070679900000000 ] - [ -0.0011812200000000, 0.0015718700000000, -0.0006733100000000 ] - [ -0.0009316700000000, -0.0008299800000000, 0.0009620700000000 ] - [ -0.0045621700000000, -0.0023593000000000, 0.0105279300000000 ] - [ -0.0003115600000000, 0.0000095500000000, -0.0034141800000000 ] - [ -0.0048405200000000, 0.0011108700000000, 0.0102652700000000 ] - [ 0.0001346600000000, 0.0003090800000000, -0.0037223000000000 ] - [ 0.0035636500000000, 0.0171740100000000, -0.0157762500000000 ] - [ 0.0014657800000000, -0.0173804400000000, -0.0153111900000000 ] - [ 0.0123982900000000, 0.0022474900000000, -0.0091427800000000 ] - [ -0.0113109200000000, 0.0018702800000000, -0.0065127400000000 ] - [ -0.0015622400000000, -0.0005392700000000, 0.0003429900000000 ] - [ -0.0011349500000000, -0.0002999200000000, -0.0003813600000000 ] - [ 0.0000313100000000, 0.0001634500000000, 0.0036069900000000 ] - [ -0.0020909300000000, 0.0012130900000000, -0.0033701800000000 ] - [ 0.0019496600000000, 0.0006304300000000, 0.0007396500000000 ] - [ 0.0002750700000000, -0.0014397400000000, -0.0000950000000000 ] - [ 0.0003098000000000, -0.0005621700000000, 0.0005824200000000 ] - [ -0.0002095800000000, -0.0001404800000000, -0.0005803700000000 ] - [ 0.0008896000000000, -0.0011624500000000, -0.0008041700000000 ] - [ -0.0007344200000000, 0.0003003800000000, 0.0007233400000000 ] - [ 0.0001609100000000, -0.0006300300000000, -0.0000862900000000 ] - [ 0.0006970500000000, 0.0006634900000000, -0.0004395900000000 ] - [ -0.0016553700000000, -0.0002909300000000, 0.0021784000000000 ] - [ 0.0006661700000000, -0.0003735300000000, -0.0025597000000000 ] - [ 0.0009348100000000, -0.0004108900000000, 0.0003577300000000 ] - [ 0.0007202500000000, -0.0004399900000000, -0.0000406000000000 ] - [ -0.0008244600000000, -0.0010210200000000, -0.0001660100000000 ] - [ -0.0000146900000000, 0.0018124100000000, 0.0009856100000000 ] - [ -0.0009326100000000, -0.0002925100000000, 0.0002918400000000 ] - [ -0.0009064200000000, -0.0002321400000000, 0.0001767200000000 ] - [ 0.0065838000000000, -0.0063239300000000, 0.0087773400000000 ] - [ 0.0014305400000000, -0.0000407600000000, -0.0029329100000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0021668200000000, -0.0007003900000000, 0.0005367800000000 ] - [ -0.0029857500000000, -0.0008783700000000, -0.0004685400000000 ] - [ -0.0033825700000000, -0.0051837700000000, -0.0032999400000000 ] - [ 0.0010461800000000, -0.0032126300000000, 0.0027438900000000 ] - [ -0.0033825700000000, 0.0051837700000000, -0.0032999400000000 ] - [ 0.0010461800000000, 0.0032126300000000, 0.0027438900000000 ] - [ -0.0021668200000000, 0.0007003900000000, 0.0005367800000000 ] - [ -0.0029857500000000, 0.0008783700000000, -0.0004685400000000 ] - [ 0.0077609600000000, -0.0015919400000000, 0.0029273700000000 ] - [ 0.0024026500000000, -0.0005052100000000, -0.0025781000000000 ] - [ 0.0019455200000000, 0.0000101700000000, 0.0021347400000000 ] - [ 0.0309230000000000, -0.0179771800000000, 0.0166744700000000 ] - [ 0.0019455200000000, -0.0000101700000000, 0.0021347400000000 ] - [ 0.0309230000000000, 0.0179771800000000, 0.0166744700000000 ] - [ 0.0077609600000000, 0.0015919400000000, 0.0029273700000000 ] - [ 0.0024026500000000, 0.0005052100000000, -0.0025781000000000 ] - [ 0.0031509100000000, 0.0000000000000000, -0.0034853900000000 ] - [ 0.0081012300000000, 0.0000000000000000, -0.0061954500000000 ] - [ -0.0082165100000000, 0.0000000000000000, 0.0001580600000000 ] - [ -0.0028647300000000, 0.0000000000000000, -0.0033290400000000 ] - [ -0.0025382200000000, 0.0003818500000000, -0.0008248100000000 ] - [ -0.0015658600000000, 0.0012425300000000, 0.0004565500000000 ] - [ -0.0016088700000000, -0.0017153400000000, -0.0015749500000000 ] - [ -0.0048975600000000, -0.0011468300000000, 0.0015940300000000 ] - [ -0.0025381100000000, 0.0004539100000000, 0.0016908400000000 ] - [ -0.0012295300000000, -0.0002097800000000, 0.0001129900000000 ] - [ 0.0019131500000000, 0.0008374400000000, 0.0016137300000000 ] - [ 0.0031444800000000, 0.0039390100000000, 0.0026715800000000 ] - [ 0.0019131500000000, -0.0008374400000000, 0.0016137300000000 ] - [ 0.0031444800000000, -0.0039390100000000, 0.0026715800000000 ] - [ -0.0025381100000000, -0.0004539100000000, 0.0016908400000000 ] - [ -0.0012295300000000, 0.0002097800000000, 0.0001129900000000 ] - [ 0.0006642600000000, 0.0002858500000000, -0.0001108800000000 ] - [ 0.0016359700000000, -0.0036959800000000, -0.0019486000000000 ] - [ 0.0018060900000000, -0.0027552900000000, 0.0007944000000000 ] - [ -0.0000534200000000, -0.0001817800000000, 0.0001588300000000 ] - [ -0.0025382200000000, -0.0003818500000000, -0.0008248100000000 ] - [ -0.0015658600000000, -0.0012425300000000, 0.0004565500000000 ] - [ -0.0016088700000000, 0.0017153400000000, -0.0015749500000000 ] - [ -0.0048975600000000, 0.0011468300000000, 0.0015940300000000 ] - [ -0.0008048900000000, -0.0000755400000000, 0.0001627600000000 ] - [ -0.0007139200000000, 0.0000380900000000, -0.0000220800000000 ] - [ 0.0005773800000000, 0.0002187300000000, -0.0000799900000000 ] - [ 0.0006864300000000, 0.0001934600000000, 0.0001337400000000 ] - [ 0.0005773800000000, -0.0002187300000000, -0.0000799900000000 ] - [ 0.0006864300000000, -0.0001934600000000, 0.0001337400000000 ] - [ -0.0008048900000000, 0.0000755400000000, 0.0001627600000000 ] - [ -0.0007139200000000, -0.0000380900000000, -0.0000220800000000 ] - [ 0.0005755700000000, 0.0000051100000000, 0.0001989200000000 ] - [ 0.0005112900000000, 0.0003891700000000, 0.0004161400000000 ] - [ 0.0000425600000000, -0.0002190900000000, -0.0000933900000000 ] - [ -0.0000708800000000, -0.0000768500000000, -0.0000975100000000 ] - [ 0.0000425600000000, 0.0002190900000000, -0.0000933900000000 ] - [ -0.0000708800000000, 0.0000768500000000, -0.0000975100000000 ] - [ 0.0005755700000000, -0.0000051100000000, 0.0001989200000000 ] - [ 0.0005112900000000, -0.0003891700000000, 0.0004161400000000 ] - [ 0.0002709300000000, 0.0000000000000000, 0.0002166000000000 ] - [ 0.0003341100000000, 0.0000000000000000, 0.0000266300000000 ] - [ -0.0002357400000000, 0.0000000000000000, 0.0001476000000000 ] - [ -0.0002088100000000, 0.0000000000000000, 0.0001797800000000 ] - [ 0.0001896000000000, -0.0001478900000000, 0.0001336900000000 ] - [ -0.0000126500000000, -0.0000225700000000, 0.0001253800000000 ] - [ -0.0005605100000000, 0.0004240100000000, 0.0002919400000000 ] - [ -0.0003060300000000, 0.0004445300000000, 0.0004814100000000 ] - [ -0.0003192700000000, -0.0003945100000000, 0.0000347000000000 ] - [ -0.0014835700000000, -0.0014659400000000, -0.0003077700000000 ] - [ 0.0008042100000000, -0.0004935800000000, -0.0008696800000000 ] - [ 0.0012961900000000, 0.0009621800000000, 0.0000515100000000 ] - [ 0.0008042100000000, 0.0004935800000000, -0.0008696800000000 ] - [ 0.0012961900000000, -0.0009621800000000, 0.0000515100000000 ] - [ -0.0003192700000000, 0.0003945100000000, 0.0000347000000000 ] - [ -0.0014835700000000, 0.0014659400000000, -0.0003077700000000 ] - [ 0.0018060900000000, 0.0027552900000000, 0.0007944000000000 ] - [ -0.0000534200000000, 0.0001817800000000, 0.0001588300000000 ] - [ 0.0006642600000000, -0.0002858500000000, -0.0001108800000000 ] - [ 0.0016359700000000, 0.0036959800000000, -0.0019486000000000 ] - [ 0.0001896000000000, 0.0001478900000000, 0.0001336900000000 ] - [ -0.0000126500000000, 0.0000225700000000, 0.0001253800000000 ] - [ -0.0005605100000000, -0.0004240100000000, 0.0002919400000000 ] - [ -0.0003060300000000, -0.0004445300000000, 0.0004814100000000 ] - [ 0.0027210800000000, -0.0016486700000000, 0.0004553400000000 ] - [ 0.0037285000000000, -0.0006344600000000, 0.0001894800000000 ] - [ 0.0067271300000000, 0.0116269200000000, -0.0053005100000000 ] - [ -0.0002838400000000, 0.0019928900000000, -0.0010405900000000 ] - [ 0.0067271300000000, -0.0116269200000000, -0.0053005100000000 ] - [ -0.0002838400000000, -0.0019928900000000, -0.0010405900000000 ] - [ 0.0027210800000000, 0.0016486700000000, 0.0004553400000000 ] - [ 0.0037285000000000, 0.0006344600000000, 0.0001894800000000 ] - [ 0.0013264700000000, -0.0003396400000000, -0.0010434300000000 ] - [ 0.0004339000000000, -0.0000590600000000, -0.0005226100000000 ] - [ 0.0007202400000000, -0.0009495800000000, 0.0001588500000000 ] - [ 0.0000217000000000, -0.0013045800000000, -0.0014743400000000 ] - [ 0.0007202400000000, 0.0009495800000000, 0.0001588500000000 ] - [ 0.0000217000000000, 0.0013045800000000, -0.0014743400000000 ] - [ 0.0013264700000000, 0.0003396400000000, -0.0010434300000000 ] - [ 0.0004339000000000, 0.0000590600000000, -0.0005226100000000 ] - [ -0.1146566500000000, 0.0000000000000000, -0.0256287900000000 ] - [ -0.0058476200000000, 0.0000000000000000, -0.0006849200000000 ] - [ 0.0088665300000000, 0.0000000000000000, -0.0134385700000000 ] - [ 0.0088685800000000, 0.0000000000000000, 0.0168921300000000 ] - [ 0.0080011700000000, 0.0000000000000000, 0.0140427900000000 ] - [ 0.0179725600000000, 0.0000000000000000, -0.0133065500000000 ] - [ 0.0079141900000000, 0.0000000000000000, 0.0019443400000000 ] - [ 0.0033689200000000, 0.0000000000000000, -0.0009648500000000 ] - [ 0.0128709100000000, 0.0168611100000000, -0.0019838700000000 ] - [ 0.0016643600000000, 0.0013837200000000, 0.0000735700000000 ] - [ -0.0112027500000000, -0.0022416700000000, -0.0023095000000000 ] - [ -0.0140228000000000, -0.0013511700000000, 0.0049319100000000 ] - [ -0.0112027500000000, 0.0022416700000000, -0.0023095000000000 ] - [ -0.0140228000000000, 0.0013511700000000, 0.0049319100000000 ] - [ 0.0128709100000000, -0.0168611100000000, -0.0019838700000000 ] - [ 0.0016643600000000, -0.0013837200000000, 0.0000735700000000 ] - [ -0.0007970900000000, 0.0000000000000000, -0.0002343500000000 ] - [ -0.0007975800000000, 0.0000000000000000, 0.0000272400000000 ] - [ 0.0005837400000000, 0.0000000000000000, -0.0002658600000000 ] - [ 0.0003846300000000, 0.0000000000000000, 0.0000314700000000 ] - [ 0.0003359200000000, 0.0000000000000000, -0.0001532100000000 ] - [ 0.0002785400000000, 0.0000000000000000, 0.0000008900000000 ] - [ -0.0000954500000000, 0.0000000000000000, -0.0000380700000000 ] - [ -0.0000845100000000, 0.0000000000000000, -0.0000361600000000 ] - [ 0.0010424700000000, -0.0009901800000000, -0.0006759200000000 ] - [ 0.0016186000000000, -0.0009609800000000, 0.0009933700000000 ] - [ -0.0037809400000000, -0.0000713400000000, 0.0003158100000000 ] - [ -0.0015857200000000, -0.0000314400000000, 0.0004151400000000 ] - [ -0.0037809400000000, 0.0000713400000000, 0.0003158100000000 ] - [ -0.0015857200000000, 0.0000314400000000, 0.0004151400000000 ] - [ 0.0010424700000000, 0.0009901800000000, -0.0006759200000000 ] - [ 0.0016186000000000, 0.0009609800000000, 0.0009933700000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013126000000000, 0.0008163900000000, -0.0003195600000000 ] - [ 0.0021259700000000, 0.0010026100000000, 0.0007003400000000 ] - [ 0.0042792800000000, 0.0050643700000000, 0.0035386000000000 ] - [ -0.0001887300000000, 0.0030980400000000, -0.0025223100000000 ] - [ 0.0042792800000000, -0.0050643700000000, 0.0035386000000000 ] - [ -0.0001887300000000, -0.0030980400000000, -0.0025223100000000 ] - [ 0.0013126000000000, -0.0008163900000000, -0.0003195600000000 ] - [ 0.0021259700000000, -0.0010026100000000, 0.0007003400000000 ] - [ -0.0073528100000000, 0.0012364000000000, -0.0026436900000000 ] - [ -0.0017248700000000, 0.0003296100000000, 0.0026143400000000 ] - [ -0.0026146300000000, 0.0001669700000000, -0.0020710500000000 ] - [ -0.0322785300000000, 0.0191713000000000, -0.0174656200000000 ] - [ -0.0026146300000000, -0.0001669700000000, -0.0020710500000000 ] - [ -0.0322785300000000, -0.0191713000000000, -0.0174656200000000 ] - [ -0.0073528100000000, -0.0012364000000000, -0.0026436900000000 ] - [ -0.0017248700000000, -0.0003296100000000, 0.0026143400000000 ] - [ -0.0030458000000000, 0.0000000000000000, 0.0039000000000000 ] - [ -0.0077593800000000, 0.0000000000000000, 0.0060976500000000 ] - [ 0.0082254000000000, 0.0000000000000000, 0.0002293600000000 ] - [ 0.0027927100000000, 0.0000000000000000, 0.0037506700000000 ] - [ 0.0034306100000000, -0.0006668100000000, 0.0012921100000000 ] - [ 0.0024694200000000, -0.0015480100000000, 0.0000251200000000 ] - [ 0.0007034900000000, 0.0019958800000000, 0.0020327800000000 ] - [ 0.0039633800000000, 0.0014332200000000, -0.0010722300000000 ] - [ 0.0028423900000000, -0.0008506700000000, -0.0021386800000000 ] - [ 0.0015485500000000, -0.0001874300000000, -0.0005681900000000 ] - [ -0.0022393700000000, -0.0004396100000000, -0.0020758400000000 ] - [ -0.0034361600000000, -0.0035226200000000, -0.0031078900000000 ] - [ -0.0022393700000000, 0.0004396100000000, -0.0020758400000000 ] - [ -0.0034361600000000, 0.0035226200000000, -0.0031078900000000 ] - [ 0.0028423900000000, 0.0008506700000000, -0.0021386800000000 ] - [ 0.0015485500000000, 0.0001874300000000, -0.0005681900000000 ] - [ -0.0006563100000000, -0.0002857200000000, 0.0002393100000000 ] - [ -0.0016327000000000, 0.0036561200000000, 0.0020891700000000 ] - [ -0.0017978400000000, 0.0027456500000000, -0.0006612200000000 ] - [ 0.0000528700000000, 0.0001783400000000, -0.0000338300000000 ] - [ 0.0034306100000000, 0.0006668100000000, 0.0012921100000000 ] - [ 0.0024694200000000, 0.0015480100000000, 0.0000251200000000 ] - [ 0.0007034900000000, -0.0019958800000000, 0.0020327800000000 ] - [ 0.0039633800000000, -0.0014332200000000, -0.0010722300000000 ] - [ -0.0000438200000000, 0.0001907700000000, 0.0000592300000000 ] - [ -0.0001342300000000, 0.0000794300000000, 0.0002431500000000 ] - [ 0.0002698600000000, -0.0003335600000000, 0.0002996600000000 ] - [ 0.0001621000000000, -0.0003087300000000, 0.0000877700000000 ] - [ 0.0002698600000000, 0.0003335600000000, 0.0002996600000000 ] - [ 0.0001621000000000, 0.0003087300000000, 0.0000877700000000 ] - [ -0.0000438200000000, -0.0001907700000000, 0.0000592300000000 ] - [ -0.0001342300000000, -0.0000794300000000, 0.0002431500000000 ] - [ 0.0000989400000000, -0.0001847700000000, -0.0001294700000000 ] - [ 0.0001633000000000, -0.0005629700000000, -0.0003439700000000 ] - [ -0.0007151700000000, 0.0003977200000000, 0.0001627400000000 ] - [ -0.0006012200000000, 0.0002555600000000, 0.0001656800000000 ] - [ -0.0007151700000000, -0.0003977200000000, 0.0001627400000000 ] - [ -0.0006012200000000, -0.0002555600000000, 0.0001656800000000 ] - [ 0.0000989400000000, 0.0001847700000000, -0.0001294700000000 ] - [ 0.0001633000000000, 0.0005629700000000, -0.0003439700000000 ] - [ -0.0002071300000000, 0.0000000000000000, 0.0002151100000000 ] - [ -0.0002691500000000, 0.0000000000000000, 0.0004033200000000 ] - [ 0.0001716500000000, 0.0000000000000000, 0.0002831700000000 ] - [ 0.0001446100000000, 0.0000000000000000, 0.0002520500000000 ] - [ 0.0007119500000000, -0.0001508200000000, 0.0003462200000000 ] - [ 0.0009148300000000, -0.0002773700000000, 0.0003571300000000 ] - [ -0.0003442200000000, -0.0001225300000000, 0.0001901300000000 ] - [ -0.0005965900000000, -0.0001441000000000, 0.0000015200000000 ] - [ 0.0006444400000000, -0.0000035200000000, -0.0004941800000000 ] - [ 0.0018057900000000, 0.0010669100000000, -0.0001518500000000 ] - [ -0.0011291200000000, 0.0008819900000000, 0.0004072000000000 ] - [ -0.0016176900000000, -0.0005629400000000, -0.0005097000000000 ] - [ -0.0011291200000000, -0.0008819900000000, 0.0004072000000000 ] - [ -0.0016176900000000, 0.0005629400000000, -0.0005097000000000 ] - [ 0.0006444400000000, 0.0000035200000000, -0.0004941800000000 ] - [ 0.0018057900000000, -0.0010669100000000, -0.0001518500000000 ] - [ -0.0017978400000000, -0.0027456500000000, -0.0006612200000000 ] - [ 0.0000528700000000, -0.0001783400000000, -0.0000338300000000 ] - [ -0.0006563100000000, 0.0002857200000000, 0.0002393100000000 ] - [ -0.0016327000000000, -0.0036561200000000, 0.0020891700000000 ] - [ 0.0007119500000000, 0.0001508200000000, 0.0003462200000000 ] - [ 0.0009148300000000, 0.0002773700000000, 0.0003571300000000 ] - [ -0.0003442200000000, 0.0001225300000000, 0.0001901300000000 ] - [ -0.0005965900000000, 0.0001441000000000, 0.0000015200000000 ] - [ -0.0030699100000000, 0.0016049500000000, -0.0012857000000000 ] - [ -0.0040793300000000, 0.0006068700000000, -0.0010471100000000 ] - [ -0.0062916800000000, -0.0114497700000000, 0.0043976600000000 ] - [ 0.0006444500000000, -0.0019657400000000, 0.0002019600000000 ] - [ -0.0062916800000000, 0.0114497700000000, 0.0043976600000000 ] - [ 0.0006444500000000, 0.0019657400000000, 0.0002019600000000 ] - [ -0.0030699100000000, -0.0016049500000000, -0.0012857000000000 ] - [ -0.0040793300000000, -0.0006068700000000, -0.0010471100000000 ] - [ -0.0016889300000000, 0.0003162900000000, 0.0001953900000000 ] - [ -0.0007991500000000, 0.0000364700000000, -0.0003220000000000 ] - [ -0.0003470100000000, 0.0009659900000000, -0.0009978800000000 ] - [ 0.0003458200000000, 0.0013202600000000, 0.0006241500000000 ] - [ -0.0003470100000000, -0.0009659900000000, -0.0009978800000000 ] - [ 0.0003458200000000, -0.0013202600000000, 0.0006241500000000 ] - [ -0.0016889300000000, -0.0003162900000000, 0.0001953900000000 ] - [ -0.0007991500000000, -0.0000364700000000, -0.0003220000000000 ] - [ 0.1154134500000000, 0.0000000000000000, 0.0273973700000000 ] - [ 0.0052109000000000, 0.0000000000000000, 0.0006143600000000 ] - [ -0.0082402200000000, 0.0000000000000000, 0.0134468600000000 ] - [ -0.0082382900000000, 0.0000000000000000, -0.0170305200000000 ] - [ -0.0070383600000000, 0.0000000000000000, -0.0140592200000000 ] - [ -0.0170480400000000, 0.0000000000000000, 0.0129594200000000 ] - [ -0.0088245800000000, 0.0000000000000000, -0.0021635900000000 ] - [ -0.0042643200000000, 0.0000000000000000, 0.0007839300000000 ] - [ -0.0111149100000000, -0.0168528500000000, 0.0023305800000000 ] - [ 0.0000950700000000, -0.0012895200000000, 0.0003283200000000 ] - [ 0.0094063000000000, 0.0021345300000000, 0.0026860600000000 ] - [ 0.0122061300000000, 0.0011945700000000, -0.0044823400000000 ] - [ 0.0094063000000000, -0.0021345300000000, 0.0026860600000000 ] - [ 0.0122061300000000, -0.0011945700000000, -0.0044823400000000 ] - [ -0.0111149100000000, 0.0168528500000000, 0.0023305800000000 ] - [ 0.0000950700000000, 0.0012895200000000, 0.0003283200000000 ] - [ 0.0001744000000000, 0.0000000000000000, 0.0001338000000000 ] - [ 0.0001737600000000, 0.0000000000000000, -0.0001249200000000 ] - [ 0.0000395600000000, 0.0000000000000000, 0.0001632100000000 ] - [ 0.0002356400000000, 0.0000000000000000, -0.0001289200000000 ] - [ 0.0005646900000000, 0.0000000000000000, -0.0000352000000000 ] - [ 0.0006228300000000, 0.0000000000000000, -0.0001872000000000 ] - [ -0.0008053400000000, 0.0000000000000000, -0.0001481700000000 ] - [ -0.0008146500000000, 0.0000000000000000, -0.0001525600000000 ] - [ 0.0007101700000000, 0.0010708300000000, 0.0010669400000000 ] - [ 0.0001398600000000, 0.0010373300000000, -0.0005920600000000 ] - [ 0.0020104700000000, -0.0000107100000000, 0.0000711500000000 ] - [ -0.0001703100000000, -0.0000524400000000, -0.0000180500000000 ] - [ 0.0020104700000000, 0.0000107100000000, 0.0000711500000000 ] - [ -0.0001703100000000, 0.0000524400000000, -0.0000180500000000 ] - [ 0.0007101700000000, -0.0010708300000000, 0.0010669400000000 ] - [ 0.0001398600000000, -0.0010373300000000, -0.0005920600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006654800000000, 0.0021319300000000, 0.0005381200000000 ] - [ -0.0007182800000000, 0.0018374000000000, -0.0004526100000000 ] - [ -0.0030247800000000, 0.0026395900000000, -0.0024175400000000 ] - [ 0.0000089000000000, 0.0020546900000000, -0.0001860500000000 ] - [ 0.0039786000000000, 0.0026210500000000, 0.0026904900000000 ] - [ 0.0008440100000000, 0.0021393900000000, 0.0003836400000000 ] - [ -0.0015061200000000, 0.0020111800000000, -0.0003202800000000 ] - [ -0.0001245900000000, 0.0017189600000000, 0.0006789200000000 ] - [ -0.0010453300000000, 0.0071223700000000, 0.0053798500000000 ] - [ -0.0025659200000000, 0.0028906500000000, -0.0027864300000000 ] - [ -0.0000153500000000, 0.0026430100000000, -0.0020831100000000 ] - [ -0.0191188100000000, 0.0319198400000000, -0.0190782300000000 ] - [ -0.0006614200000000, 0.0024546300000000, 0.0021374900000000 ] - [ 0.0173064700000000, 0.0306805600000000, 0.0180603300000000 ] - [ 0.0015689800000000, 0.0074617000000000, -0.0051922700000000 ] - [ 0.0032403600000000, 0.0030786100000000, 0.0028451100000000 ] - [ 0.0000349200000000, 0.0028081800000000, 0.0002239500000000 ] - [ 0.0000401200000000, 0.0118895100000000, 0.0002014900000000 ] - [ -0.0000286000000000, 0.0035969600000000, 0.0002197900000000 ] - [ -0.0000252400000000, 0.0003842600000000, 0.0002222100000000 ] - [ 0.0013925800000000, 0.0013392500000000, 0.0002325900000000 ] - [ 0.0005834400000000, 0.0008601200000000, -0.0006151900000000 ] - [ -0.0004143100000000, 0.0021464500000000, 0.0013060700000000 ] - [ -0.0023433500000000, 0.0028589400000000, 0.0031655700000000 ] - [ 0.0034101600000000, -0.0007713100000000, -0.0032945200000000 ] - [ 0.0006612600000000, -0.0000423600000000, -0.0001864200000000 ] - [ 0.0014688900000000, 0.0002150900000000, 0.0014824500000000 ] - [ 0.0028456300000000, -0.0037356700000000, -0.0010567000000000 ] - [ -0.0018095700000000, -0.0001762900000000, -0.0019561100000000 ] - [ -0.0032413200000000, -0.0041665600000000, 0.0006033100000000 ] - [ -0.0030780700000000, -0.0003749900000000, 0.0028298600000000 ] - [ -0.0003269400000000, 0.0003506700000000, -0.0002757600000000 ] - [ -0.0011956800000000, -0.0013841500000000, 0.0012554400000000 ] - [ -0.0002902200000000, -0.0045696700000000, -0.0011289500000000 ] - [ 0.0008681900000000, -0.0033398000000000, 0.0013143500000000 ] - [ -0.0015718100000000, -0.0012616700000000, -0.0013801100000000 ] - [ -0.0004864000000000, 0.0016435900000000, 0.0002508500000000 ] - [ 0.0003348300000000, 0.0011772000000000, 0.0010924600000000 ] - [ -0.0004846100000000, 0.0018494800000000, -0.0008305900000000 ] - [ 0.0014396100000000, 0.0025286500000000, -0.0026595400000000 ] - [ -0.0006780700000000, -0.0013774900000000, -0.0004205600000000 ] - [ -0.0003130100000000, -0.0009524400000000, -0.0000559100000000 ] - [ 0.0003236200000000, -0.0014365600000000, 0.0007485400000000 ] - [ 0.0004708400000000, -0.0016558300000000, 0.0004877500000000 ] - [ 0.0005227400000000, -0.0013185000000000, -0.0005271200000000 ] - [ 0.0003755100000000, -0.0015407500000000, -0.0002653200000000 ] - [ -0.0001675800000000, -0.0014954000000000, 0.0006426500000000 ] - [ -0.0005331400000000, -0.0010710600000000, 0.0002783400000000 ] - [ 0.0004407500000000, -0.0017415000000000, -0.0003579800000000 ] - [ 0.0010730100000000, -0.0024994100000000, -0.0000973600000000 ] - [ -0.0004906900000000, -0.0022383800000000, 0.0008606600000000 ] - [ 0.0001322200000000, -0.0015241200000000, 0.0001899700000000 ] - [ -0.0001815100000000, -0.0024217200000000, -0.0007934500000000 ] - [ -0.0008051300000000, -0.0017033500000000, -0.0001202800000000 ] - [ 0.0002312900000000, -0.0015605000000000, 0.0004258100000000 ] - [ -0.0003972900000000, -0.0023209200000000, 0.0001698300000000 ] - [ 0.0000307300000000, -0.0015346200000000, 0.0002159400000000 ] - [ 0.0000320100000000, -0.0010672300000000, 0.0002160500000000 ] - [ -0.0000311700000000, -0.0011150000000000, 0.0002159300000000 ] - [ -0.0000315000000000, -0.0012472000000000, 0.0002165300000000 ] - [ 0.0004330100000000, -0.0011050000000000, 0.0006557900000000 ] - [ 0.0006811700000000, -0.0015288200000000, 0.0008756500000000 ] - [ -0.0002635800000000, -0.0011446800000000, -0.0002424700000000 ] - [ 0.0000158500000000, -0.0015272100000000, -0.0009437400000000 ] - [ -0.0005880200000000, -0.0006360300000000, 0.0002832200000000 ] - [ -0.0015722700000000, -0.0019209200000000, -0.0004383700000000 ] - [ -0.0014572000000000, -0.0013059600000000, -0.0012279500000000 ] - [ -0.0019761300000000, -0.0017997900000000, 0.0000705400000000 ] - [ 0.0011240600000000, -0.0017023900000000, 0.0007652600000000 ] - [ 0.0016468300000000, -0.0021970900000000, -0.0005262900000000 ] - [ 0.0009178200000000, -0.0002359400000000, -0.0007449700000000 ] - [ 0.0019058600000000, -0.0015262800000000, -0.0000199500000000 ] - [ -0.0008560800000000, -0.0033496700000000, -0.0011940200000000 ] - [ 0.0015759300000000, -0.0012603000000000, 0.0015106000000000 ] - [ 0.0012023800000000, -0.0013852000000000, -0.0011316700000000 ] - [ 0.0002943200000000, -0.0045514000000000, 0.0012792000000000 ] - [ 0.0004701700000000, -0.0008075700000000, -0.0001756200000000 ] - [ 0.0002227300000000, -0.0012298300000000, -0.0003946100000000 ] - [ -0.0006417200000000, -0.0014428300000000, 0.0007232700000000 ] - [ -0.0009204100000000, -0.0018285500000000, 0.0014285000000000 ] - [ 0.0006594400000000, -0.0016836300000000, -0.0019934100000000 ] - [ -0.0001818700000000, -0.0003352200000000, 0.0004047600000000 ] - [ 0.0098549600000000, 0.0042342000000000, -0.0027461100000000 ] - [ 0.0013329400000000, -0.0010457000000000, -0.0004115200000000 ] - [ -0.0093783100000000, 0.0042221600000000, 0.0019239800000000 ] - [ -0.0009661400000000, -0.0010500000000000, -0.0004210900000000 ] - [ -0.0010351500000000, -0.0016641000000000, 0.0011489400000000 ] - [ -0.0001990300000000, -0.0003227400000000, -0.0012594500000000 ] - [ -0.0011817700000000, 0.0015747300000000, 0.0001420200000000 ] - [ -0.0005908300000000, 0.0007750700000000, -0.0002826700000000 ] - [ -0.0011324500000000, 0.0017428400000000, -0.0015838900000000 ] - [ -0.0014424200000000, 0.0023350700000000, -0.0001236600000000 ] - [ 0.0015037100000000, 0.0017176600000000, 0.0007409800000000 ] - [ 0.0018142800000000, 0.0023160400000000, -0.0007273400000000 ] - [ 0.0008111600000000, 0.0016003600000000, -0.0009857300000000 ] - [ 0.0002228000000000, 0.0008010700000000, -0.0005619000000000 ] - [ 0.0010196300000000, -0.1240924300000000, 0.0008988300000000 ] - [ -0.0002963100000000, -0.0041375200000000, -0.0000357700000000 ] - [ 0.0003063200000000, -0.0152160500000000, -0.0000523400000000 ] - [ 0.0003220400000000, -0.0152162200000000, -0.0000417800000000 ] - [ 0.0004383000000000, -0.0113905700000000, -0.0000955200000000 ] - [ 0.0003831300000000, -0.0042278100000000, -0.0000742900000000 ] - [ -0.0004575500000000, -0.0038982300000000, -0.0000992800000000 ] - [ -0.0004618200000000, -0.0024746700000000, -0.0000870600000000 ] - [ 0.0181568200000000, 0.0152407400000000, -0.0054806600000000 ] - [ 0.0022596800000000, -0.0008152000000000, 0.0004988400000000 ] - [ 0.0010836100000000, 0.0061191900000000, 0.0119420400000000 ] - [ 0.0033044600000000, 0.0104733800000000, -0.0175798600000000 ] - [ -0.0028256200000000, 0.0061777400000000, -0.0114582600000000 ] - [ -0.0050621000000000, 0.0105428800000000, 0.0178360100000000 ] - [ -0.0165722700000000, 0.0152456600000000, 0.0058576900000000 ] - [ -0.0005103600000000, -0.0009066200000000, -0.0000956100000000 ] - [ -0.0003091000000000, 0.0026799300000000, -0.0000489900000000 ] - [ -0.0003109700000000, 0.0026800400000000, -0.0000503000000000 ] - [ 0.0003094300000000, 0.0028846000000000, -0.0000505400000000 ] - [ 0.0003093300000000, 0.0021826400000000, -0.0000488800000000 ] - [ 0.0004527900000000, 0.0029003200000000, -0.0000928000000000 ] - [ 0.0004512600000000, 0.0026269800000000, -0.0000944900000000 ] - [ -0.0004522900000000, 0.0022974600000000, -0.0000936700000000 ] - [ -0.0004511600000000, 0.0024495500000000, -0.0000943200000000 ] - [ 0.0000971000000000, 0.0029307800000000, 0.0014055600000000 ] - [ -0.0002606100000000, 0.0032308500000000, -0.0010128800000000 ] - [ -0.0006921600000000, 0.0053918600000000, -0.0004263700000000 ] - [ -0.0011291100000000, 0.0023042400000000, 0.0004991900000000 ] - [ -0.0010652100000000, 0.0054980100000000, 0.0008169200000000 ] - [ -0.0006190500000000, 0.0023875100000000, -0.0001039300000000 ] - [ 0.0016477200000000, 0.0028414900000000, -0.0010039000000000 ] - [ 0.0020087400000000, 0.0031476300000000, 0.0014062500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0011310100000000, 0.0007686600000000, -0.0013676100000000 ] - [ -0.0009069300000000, -0.0002303500000000, 0.0014348400000000 ] - [ -0.0069151900000000, -0.0064550500000000, 0.0031526800000000 ] - [ 0.0014886000000000, 0.0029381400000000, -0.0043331500000000 ] - [ -0.0069151900000000, 0.0064550500000000, 0.0031526800000000 ] - [ 0.0014886000000000, -0.0029381400000000, -0.0043331500000000 ] - [ 0.0011310100000000, -0.0007686600000000, -0.0013676100000000 ] - [ -0.0009069300000000, 0.0002303500000000, 0.0014348400000000 ] - [ 0.0086798800000000, 0.0103750500000000, -0.0025937500000000 ] - [ 0.0003623100000000, -0.0006327800000000, -0.0046289800000000 ] - [ -0.0007980800000000, 0.0002090300000000, -0.0050444800000000 ] - [ 0.0154387800000000, -0.0174311200000000, 0.0292173600000000 ] - [ -0.0007980800000000, -0.0002090300000000, -0.0050444800000000 ] - [ 0.0154387800000000, 0.0174311200000000, 0.0292173600000000 ] - [ 0.0086798800000000, -0.0103750500000000, -0.0025937500000000 ] - [ 0.0003623100000000, 0.0006327800000000, -0.0046289800000000 ] - [ -0.0021560700000000, 0.0000000000000000, -0.0074336900000000 ] - [ -0.0074922600000000, 0.0000000000000000, 0.0420789400000000 ] - [ 0.0038013600000000, 0.0000000000000000, 0.0046357900000000 ] - [ -0.0021423900000000, 0.0000000000000000, -0.0040646100000000 ] - [ -0.0002412600000000, 0.0004155600000000, 0.0003425500000000 ] - [ 0.0019623700000000, -0.0024105600000000, -0.0004941100000000 ] - [ -0.0007153100000000, -0.0014771900000000, -0.0023844300000000 ] - [ 0.0008899200000000, 0.0045161300000000, 0.0054094300000000 ] - [ -0.0009535000000000, -0.0007258900000000, 0.0020798500000000 ] - [ 0.0008994000000000, 0.0001846400000000, -0.0007118100000000 ] - [ -0.0024138500000000, 0.0002569400000000, -0.0032698700000000 ] - [ 0.0027476500000000, -0.0009298700000000, 0.0025627800000000 ] - [ -0.0024138500000000, -0.0002569400000000, -0.0032698700000000 ] - [ 0.0027476500000000, 0.0009298700000000, 0.0025627800000000 ] - [ -0.0009535000000000, 0.0007258900000000, 0.0020798500000000 ] - [ 0.0008994000000000, -0.0001846400000000, -0.0007118100000000 ] - [ 0.0019792100000000, 0.0019829300000000, -0.0021529700000000 ] - [ -0.0029121200000000, -0.0040803700000000, 0.0021808700000000 ] - [ 0.0010939400000000, 0.0030756000000000, 0.0025767600000000 ] - [ -0.0018336600000000, -0.0016203100000000, -0.0023107700000000 ] - [ -0.0002412600000000, -0.0004155600000000, 0.0003425500000000 ] - [ 0.0019623700000000, 0.0024105600000000, -0.0004941100000000 ] - [ -0.0007153100000000, 0.0014771900000000, -0.0023844300000000 ] - [ 0.0008899200000000, -0.0045161300000000, 0.0054094300000000 ] - [ -0.0004600200000000, -0.0001454600000000, 0.0002269800000000 ] - [ -0.0005838000000000, 0.0001691000000000, -0.0000936000000000 ] - [ 0.0004910200000000, 0.0002123600000000, -0.0002963400000000 ] - [ 0.0003169700000000, -0.0003173300000000, 0.0005542200000000 ] - [ 0.0004910200000000, -0.0002123600000000, -0.0002963400000000 ] - [ 0.0003169700000000, 0.0003173300000000, 0.0005542200000000 ] - [ -0.0004600200000000, 0.0001454600000000, 0.0002269800000000 ] - [ -0.0005838000000000, -0.0001691000000000, -0.0000936000000000 ] - [ 0.0001274800000000, -0.0004096900000000, -0.0003509800000000 ] - [ 0.0005868200000000, 0.0005039300000000, 0.0005566800000000 ] - [ -0.0005696900000000, 0.0004377200000000, 0.0002417100000000 ] - [ -0.0000571000000000, -0.0001617300000000, -0.0002564200000000 ] - [ -0.0005696900000000, -0.0004377200000000, 0.0002417100000000 ] - [ -0.0000571000000000, 0.0001617300000000, -0.0002564200000000 ] - [ 0.0001274800000000, 0.0004096900000000, -0.0003509800000000 ] - [ 0.0005868200000000, -0.0005039300000000, 0.0005566800000000 ] - [ -0.0000059600000000, 0.0000000000000000, 0.0003994100000000 ] - [ 0.0001394300000000, 0.0000000000000000, -0.0000250200000000 ] - [ -0.0000387100000000, 0.0000000000000000, -0.0000004200000000 ] - [ -0.0000935800000000, 0.0000000000000000, 0.0004298500000000 ] - [ 0.0003604100000000, -0.0000573300000000, -0.0000751400000000 ] - [ 0.0005510500000000, -0.0002895000000000, 0.0006200900000000 ] - [ -0.0007125400000000, 0.0004531000000000, 0.0003836500000000 ] - [ -0.0001163100000000, -0.0001916300000000, 0.0000484000000000 ] - [ 0.0003227000000000, -0.0002725900000000, -0.0006063700000000 ] - [ 0.0001119900000000, -0.0000431900000000, -0.0000027200000000 ] - [ -0.0010189000000000, -0.0011510100000000, 0.0001370400000000 ] - [ 0.0013115700000000, 0.0016645800000000, -0.0004628200000000 ] - [ -0.0010189000000000, 0.0011510100000000, 0.0001370400000000 ] - [ 0.0013115700000000, -0.0016645800000000, -0.0004628200000000 ] - [ 0.0003227000000000, 0.0002725900000000, -0.0006063700000000 ] - [ 0.0001119900000000, 0.0000431900000000, -0.0000027200000000 ] - [ 0.0010939400000000, -0.0030756000000000, 0.0025767600000000 ] - [ -0.0018336600000000, 0.0016203100000000, -0.0023107700000000 ] - [ 0.0019792100000000, -0.0019829300000000, -0.0021529700000000 ] - [ -0.0029121200000000, 0.0040803700000000, 0.0021808700000000 ] - [ 0.0003604100000000, 0.0000573300000000, -0.0000751400000000 ] - [ 0.0005510500000000, 0.0002895000000000, 0.0006200900000000 ] - [ -0.0007125400000000, -0.0004531000000000, 0.0003836500000000 ] - [ -0.0001163100000000, 0.0001916300000000, 0.0000484000000000 ] - [ -0.0000739300000000, -0.0012578000000000, 0.0002035300000000 ] - [ -0.0010865800000000, 0.0011964800000000, -0.0014357400000000 ] - [ 0.0021176200000000, 0.0030808600000000, -0.0109774200000000 ] - [ -0.0007466700000000, -0.0023620900000000, 0.0029418500000000 ] - [ 0.0021176200000000, -0.0030808600000000, -0.0109774200000000 ] - [ -0.0007466700000000, 0.0023620900000000, 0.0029418500000000 ] - [ -0.0000739300000000, 0.0012578000000000, 0.0002035300000000 ] - [ -0.0010865800000000, -0.0011964800000000, -0.0014357400000000 ] - [ -0.0000054800000000, 0.0000030300000000, -0.0010542000000000 ] - [ -0.0001685100000000, -0.0000403600000000, 0.0001073600000000 ] - [ 0.0009169400000000, -0.0005908000000000, 0.0003338100000000 ] - [ -0.0006069500000000, 0.0005243500000000, -0.0011963700000000 ] - [ 0.0009169400000000, 0.0005908000000000, 0.0003338100000000 ] - [ -0.0006069500000000, -0.0005243500000000, -0.0011963700000000 ] - [ -0.0000054800000000, -0.0000030300000000, -0.0010542000000000 ] - [ -0.0001685100000000, 0.0000403600000000, 0.0001073600000000 ] - [ -0.0266325800000000, 0.0000000000000000, -0.1273942800000000 ] - [ -0.0009752500000000, 0.0000000000000000, 0.0112099700000000 ] - [ -0.0167341400000000, 0.0000000000000000, 0.0147470900000000 ] - [ 0.0137001300000000, 0.0000000000000000, 0.0146986400000000 ] - [ 0.0096392700000000, 0.0000000000000000, 0.0066191700000000 ] - [ -0.0203313600000000, 0.0000000000000000, 0.0085077600000000 ] - [ -0.0020766400000000, 0.0000000000000000, -0.0036462300000000 ] - [ -0.0004724000000000, 0.0000000000000000, 0.0034604100000000 ] - [ 0.0019966800000000, -0.0013734500000000, -0.0194131500000000 ] - [ 0.0003374600000000, -0.0001985100000000, 0.0049818200000000 ] - [ 0.0037644200000000, 0.0138439600000000, 0.0118303800000000 ] - [ -0.0000934400000000, -0.0184462400000000, 0.0108299600000000 ] - [ 0.0037644200000000, -0.0138439600000000, 0.0118303800000000 ] - [ -0.0000934400000000, 0.0184462400000000, 0.0108299600000000 ] - [ 0.0019966800000000, 0.0013734500000000, -0.0194131500000000 ] - [ 0.0003374600000000, 0.0001985100000000, 0.0049818200000000 ] - [ -0.0002335800000000, 0.0000000000000000, -0.0000045100000000 ] - [ -0.0004938200000000, 0.0000000000000000, -0.0000016900000000 ] - [ 0.0005251900000000, 0.0000000000000000, -0.0008577900000000 ] - [ 0.0002291100000000, 0.0000000000000000, 0.0006452600000000 ] - [ 0.0002926500000000, 0.0000000000000000, -0.0006396100000000 ] - [ 0.0005922600000000, 0.0000000000000000, 0.0004727500000000 ] - [ -0.0005551800000000, 0.0000000000000000, 0.0001189900000000 ] - [ -0.0002503200000000, 0.0000000000000000, -0.0002874000000000 ] - [ 0.0002434800000000, 0.0012892600000000, 0.0003418600000000 ] - [ 0.0016078900000000, -0.0013043100000000, 0.0003907200000000 ] - [ -0.0010151900000000, -0.0001766400000000, -0.0021484500000000 ] - [ -0.0009501600000000, 0.0001246200000000, 0.0021400800000000 ] - [ -0.0010151900000000, 0.0001766400000000, -0.0021484500000000 ] - [ -0.0009501600000000, -0.0001246200000000, 0.0021400800000000 ] - [ 0.0002434800000000, -0.0012892600000000, 0.0003418600000000 ] - [ 0.0016078900000000, 0.0013043100000000, 0.0003907200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0019703300000000, -0.0006457700000000, 0.0015898100000000 ] - [ 0.0000585500000000, 0.0003452200000000, -0.0012115300000000 ] - [ 0.0077981900000000, 0.0063552000000000, -0.0028331600000000 ] - [ -0.0006375300000000, -0.0030569700000000, 0.0045517900000000 ] - [ 0.0077981900000000, -0.0063552000000000, -0.0028331600000000 ] - [ -0.0006375300000000, 0.0030569700000000, 0.0045517900000000 ] - [ -0.0019703300000000, 0.0006457700000000, 0.0015898100000000 ] - [ 0.0000585500000000, -0.0003452200000000, -0.0012115300000000 ] - [ -0.0080791000000000, -0.0106230900000000, 0.0028568800000000 ] - [ 0.0003325200000000, 0.0004675300000000, 0.0046708700000000 ] - [ 0.0001326800000000, -0.0000394700000000, 0.0051063000000000 ] - [ -0.0168502400000000, 0.0184565700000000, -0.0297167400000000 ] - [ 0.0001326800000000, 0.0000394700000000, 0.0051063000000000 ] - [ -0.0168502400000000, -0.0184565700000000, -0.0297167400000000 ] - [ -0.0080791000000000, 0.0106230900000000, 0.0028568800000000 ] - [ 0.0003325200000000, -0.0004675300000000, 0.0046708700000000 ] - [ 0.0021546000000000, 0.0000000000000000, 0.0077874600000000 ] - [ 0.0089369000000000, 0.0000000000000000, -0.0443462400000000 ] - [ -0.0038587000000000, 0.0000000000000000, -0.0041823200000000 ] - [ 0.0020788300000000, 0.0000000000000000, 0.0044857400000000 ] - [ 0.0011472500000000, -0.0007127900000000, 0.0001423900000000 ] - [ -0.0010660300000000, 0.0021190000000000, 0.0009729500000000 ] - [ -0.0001949300000000, 0.0017717300000000, 0.0028682600000000 ] - [ -0.0018043800000000, -0.0042313600000000, -0.0049423600000000 ] - [ 0.0012749000000000, 0.0003298900000000, -0.0025340000000000 ] - [ -0.0005707300000000, -0.0005829200000000, 0.0002481100000000 ] - [ 0.0020771600000000, 0.0001437600000000, 0.0028022800000000 ] - [ -0.0030670600000000, 0.0013139700000000, -0.0030311700000000 ] - [ 0.0020771600000000, -0.0001437600000000, 0.0028022800000000 ] - [ -0.0030670600000000, -0.0013139700000000, -0.0030311700000000 ] - [ 0.0012749000000000, -0.0003298900000000, -0.0025340000000000 ] - [ -0.0005707300000000, 0.0005829200000000, 0.0002481100000000 ] - [ -0.0019705900000000, -0.0019748700000000, 0.0022802600000000 ] - [ 0.0029173900000000, 0.0040611800000000, -0.0020519200000000 ] - [ -0.0010886400000000, -0.0030695400000000, -0.0024360200000000 ] - [ 0.0018335900000000, 0.0016247900000000, 0.0024414700000000 ] - [ 0.0011472500000000, 0.0007127900000000, 0.0001423900000000 ] - [ -0.0010660300000000, -0.0021190000000000, 0.0009729500000000 ] - [ -0.0001949300000000, -0.0017717300000000, 0.0028682600000000 ] - [ -0.0018043800000000, 0.0042313600000000, -0.0049423600000000 ] - [ -0.0003849000000000, 0.0002623500000000, -0.0000049500000000 ] - [ -0.0002618200000000, -0.0000517700000000, 0.0003146400000000 ] - [ 0.0003536900000000, -0.0003291800000000, 0.0005180200000000 ] - [ 0.0005289500000000, 0.0001997500000000, -0.0003329300000000 ] - [ 0.0003536900000000, 0.0003291800000000, 0.0005180200000000 ] - [ 0.0005289500000000, -0.0001997500000000, -0.0003329300000000 ] - [ -0.0003849000000000, -0.0002623500000000, -0.0000049500000000 ] - [ -0.0002618200000000, 0.0000517700000000, 0.0003146400000000 ] - [ 0.0005464000000000, 0.0002280200000000, 0.0004204200000000 ] - [ 0.0000854800000000, -0.0006811300000000, -0.0004873500000000 ] - [ -0.0001066000000000, -0.0002576400000000, -0.0001708200000000 ] - [ -0.0006161700000000, 0.0003430200000000, 0.0003238700000000 ] - [ -0.0001066000000000, 0.0002576400000000, -0.0001708200000000 ] - [ -0.0006161700000000, -0.0003430200000000, 0.0003238700000000 ] - [ 0.0005464000000000, -0.0002280200000000, 0.0004204200000000 ] - [ 0.0000854800000000, 0.0006811300000000, -0.0004873500000000 ] - [ 0.0000673300000000, 0.0000000000000000, 0.0000327200000000 ] - [ -0.0000781500000000, 0.0000000000000000, 0.0004557100000000 ] - [ -0.0000225300000000, 0.0000000000000000, 0.0004319000000000 ] - [ 0.0000317000000000, 0.0000000000000000, 0.0000013900000000 ] - [ 0.0005437900000000, -0.0002419900000000, 0.0005569200000000 ] - [ 0.0003545500000000, -0.0000106800000000, -0.0001366700000000 ] - [ -0.0001919300000000, -0.0001529000000000, 0.0000995600000000 ] - [ -0.0007865500000000, 0.0004892000000000, 0.0004320500000000 ] - [ 0.0000089500000000, -0.0001231300000000, 0.0001462700000000 ] - [ 0.0002214600000000, -0.0003494900000000, -0.0004580800000000 ] - [ 0.0006860200000000, 0.0015451800000000, -0.0005940700000000 ] - [ -0.0016395600000000, -0.0012646000000000, 0.0000004000000000 ] - [ 0.0006860200000000, -0.0015451800000000, -0.0005940700000000 ] - [ -0.0016395600000000, 0.0012646000000000, 0.0000004000000000 ] - [ 0.0000089500000000, 0.0001231300000000, 0.0001462700000000 ] - [ 0.0002214600000000, 0.0003494900000000, -0.0004580800000000 ] - [ -0.0010886400000000, 0.0030695400000000, -0.0024360200000000 ] - [ 0.0018335900000000, -0.0016247900000000, 0.0024414700000000 ] - [ -0.0019705900000000, 0.0019748700000000, 0.0022802600000000 ] - [ 0.0029173900000000, -0.0040611800000000, -0.0020519200000000 ] - [ 0.0005437900000000, 0.0002419900000000, 0.0005569200000000 ] - [ 0.0003545500000000, 0.0000106800000000, -0.0001366700000000 ] - [ -0.0001919300000000, 0.0001529000000000, 0.0000995600000000 ] - [ -0.0007865500000000, -0.0004892000000000, 0.0004320500000000 ] - [ -0.0002969300000000, 0.0012300600000000, -0.0010529900000000 ] - [ 0.0007232200000000, -0.0012210500000000, 0.0005965100000000 ] - [ -0.0017897100000000, -0.0030714900000000, 0.0101406400000000 ] - [ 0.0011227400000000, 0.0023941200000000, -0.0037863500000000 ] - [ -0.0017897100000000, 0.0030714900000000, 0.0101406400000000 ] - [ 0.0011227400000000, -0.0023941200000000, -0.0037863500000000 ] - [ -0.0002969300000000, -0.0012300600000000, -0.0010529900000000 ] - [ 0.0007232200000000, 0.0012210500000000, 0.0005965100000000 ] - [ -0.0003662000000000, -0.0000257600000000, 0.0002102800000000 ] - [ -0.0002015400000000, 0.0000189200000000, -0.0009513700000000 ] - [ -0.0005475200000000, 0.0006135300000000, -0.0011792500000000 ] - [ 0.0009737400000000, -0.0004986700000000, 0.0003537600000000 ] - [ -0.0005475200000000, -0.0006135300000000, -0.0011792500000000 ] - [ 0.0009737400000000, 0.0004986700000000, 0.0003537600000000 ] - [ -0.0003662000000000, 0.0000257600000000, 0.0002102800000000 ] - [ -0.0002015400000000, -0.0000189200000000, -0.0009513700000000 ] - [ 0.0263681100000000, 0.0000000000000000, 0.1307472100000000 ] - [ 0.0003250800000000, 0.0000000000000000, -0.0112582400000000 ] - [ 0.0171880000000000, 0.0000000000000000, -0.0147500700000000 ] - [ -0.0131862900000000, 0.0000000000000000, -0.0147977000000000 ] - [ -0.0086457700000000, 0.0000000000000000, -0.0068451200000000 ] - [ 0.0213477000000000, 0.0000000000000000, -0.0087989700000000 ] - [ 0.0011726200000000, 0.0000000000000000, 0.0034571200000000 ] - [ -0.0004296600000000, 0.0000000000000000, -0.0036493600000000 ] - [ -0.0002133300000000, 0.0014956700000000, 0.0197434400000000 ] - [ 0.0014054900000000, 0.0002794800000000, -0.0045808800000000 ] - [ -0.0055078800000000, -0.0138319400000000, -0.0113956300000000 ] - [ -0.0017107200000000, 0.0184651000000000, -0.0104393800000000 ] - [ -0.0055078800000000, 0.0138319400000000, -0.0113956300000000 ] - [ -0.0017107200000000, -0.0184651000000000, -0.0104393800000000 ] - [ -0.0002133300000000, -0.0014956700000000, 0.0197434400000000 ] - [ 0.0014054900000000, -0.0002794800000000, -0.0045808800000000 ] - [ -0.0003850400000000, 0.0000000000000000, -0.0000965200000000 ] - [ -0.0001249100000000, 0.0000000000000000, -0.0000946900000000 ] - [ 0.0000959000000000, 0.0000000000000000, 0.0007575900000000 ] - [ 0.0003893400000000, 0.0000000000000000, -0.0007429100000000 ] - [ 0.0006086400000000, 0.0000000000000000, 0.0004506500000000 ] - [ 0.0003118600000000, 0.0000000000000000, -0.0006594300000000 ] - [ -0.0003483200000000, 0.0000000000000000, -0.0003069400000000 ] - [ -0.0006528100000000, 0.0000000000000000, 0.0000991200000000 ] - [ 0.0015041300000000, -0.0012000300000000, 0.0000485200000000 ] - [ 0.0001447600000000, 0.0013887900000000, 0.0000081200000000 ] - [ -0.0007306100000000, 0.0000962200000000, 0.0025359800000000 ] - [ -0.0007962800000000, -0.0002147700000000, -0.0017421800000000 ] - [ -0.0007306100000000, -0.0000962200000000, 0.0025359800000000 ] - [ -0.0007962800000000, 0.0002147700000000, -0.0017421800000000 ] - [ 0.0015041300000000, 0.0012000300000000, 0.0000485200000000 ] - [ 0.0001447600000000, -0.0013887900000000, 0.0000081200000000 ]- atom: 101 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0034970200000000, -0.0000040900000000, -0.0015738500000000 ] - [ -0.0015272300000000, 0.0013445200000000, 0.0015890700000000 ] - [ 0.0154075800000000, -0.0051215600000000, 0.0060794900000000 ] - [ 0.0039629600000000, 0.0034726500000000, -0.0010578500000000 ] - [ 0.0154075800000000, 0.0051215600000000, 0.0060794900000000 ] - [ 0.0039629600000000, -0.0034726500000000, -0.0010578500000000 ] - [ -0.0034970200000000, 0.0000040900000000, -0.0015738500000000 ] - [ -0.0015272300000000, -0.0013445200000000, 0.0015890700000000 ] - [ -0.0025416300000000, -0.0003221600000000, -0.0008073200000000 ] - [ -0.0031841600000000, -0.0030876000000000, 0.0026289900000000 ] - [ -0.0055513500000000, 0.0023802400000000, 0.0002591500000000 ] - [ -0.0020565200000000, 0.0015402000000000, -0.0008875600000000 ] - [ -0.0055513500000000, -0.0023802400000000, 0.0002591500000000 ] - [ -0.0020565200000000, -0.0015402000000000, -0.0008875600000000 ] - [ -0.0025416300000000, 0.0003221600000000, -0.0008073200000000 ] - [ -0.0031841600000000, 0.0030876000000000, 0.0026289900000000 ] - [ 0.1187421400000000, 0.0000000000000000, -0.0359318000000000 ] - [ 0.0014545800000000, 0.0000000000000000, -0.0015698100000000 ] - [ -0.0037487900000000, 0.0000000000000000, -0.0010680800000000 ] - [ -0.0042527500000000, 0.0000000000000000, -0.0021191700000000 ] - [ -0.0031213500000000, 0.0065947000000000, 0.0020684000000000 ] - [ 0.0003368300000000, 0.0009740500000000, -0.0018420100000000 ] - [ 0.0087468500000000, -0.0056034700000000, -0.0068204100000000 ] - [ 0.0022548900000000, -0.0014260300000000, -0.0019071200000000 ] - [ -0.0040940500000000, -0.0023082600000000, 0.0011084700000000 ] - [ -0.0009612000000000, -0.0004400600000000, 0.0006042300000000 ] - [ 0.0041104000000000, -0.0001783500000000, 0.0022616200000000 ] - [ -0.0003201200000000, -0.0013947200000000, -0.0011016500000000 ] - [ 0.0041104000000000, 0.0001783500000000, 0.0022616200000000 ] - [ -0.0003201200000000, 0.0013947200000000, -0.0011016500000000 ] - [ -0.0040940500000000, 0.0023082600000000, 0.0011084700000000 ] - [ -0.0009612000000000, 0.0004400600000000, 0.0006042300000000 ] - [ -0.0021919200000000, -0.0023613500000000, 0.0020046500000000 ] - [ -0.0003144300000000, -0.0002381400000000, 0.0000136900000000 ] - [ -0.0020941000000000, -0.0012730600000000, -0.0016888400000000 ] - [ 0.0000209800000000, -0.0005061400000000, 0.0000226400000000 ] - [ -0.0031213500000000, -0.0065947000000000, 0.0020684000000000 ] - [ 0.0003368300000000, -0.0009740500000000, -0.0018420100000000 ] - [ 0.0087468500000000, 0.0056034700000000, -0.0068204100000000 ] - [ 0.0022548900000000, 0.0014260300000000, -0.0019071200000000 ] - [ -0.0005355500000000, 0.0000289000000000, 0.0000990900000000 ] - [ -0.0006522400000000, -0.0002186600000000, -0.0000584600000000 ] - [ 0.0006933900000000, -0.0001104600000000, 0.0003296500000000 ] - [ 0.0006493600000000, 0.0000839400000000, -0.0001920300000000 ] - [ 0.0006933900000000, 0.0001104600000000, 0.0003296500000000 ] - [ 0.0006493600000000, -0.0000839400000000, -0.0001920300000000 ] - [ -0.0005355500000000, -0.0000289000000000, 0.0000990900000000 ] - [ -0.0006522400000000, 0.0002186600000000, -0.0000584600000000 ] - [ 0.0001222600000000, 0.0001422400000000, 0.0000106500000000 ] - [ 0.0001218800000000, 0.0001044700000000, -0.0001621900000000 ] - [ -0.0006416500000000, -0.0001382000000000, 0.0003761700000000 ] - [ -0.0003201700000000, 0.0000009500000000, 0.0000352400000000 ] - [ -0.0006416500000000, 0.0001382000000000, 0.0003761700000000 ] - [ -0.0003201700000000, -0.0000009500000000, 0.0000352400000000 ] - [ 0.0001222600000000, -0.0001422400000000, 0.0000106500000000 ] - [ 0.0001218800000000, -0.0001044700000000, -0.0001621900000000 ] - [ 0.0002024900000000, 0.0000000000000000, 0.0001446100000000 ] - [ 0.0001672500000000, 0.0000000000000000, 0.0001991300000000 ] - [ -0.0001415000000000, 0.0000000000000000, 0.0002732400000000 ] - [ -0.0003403300000000, 0.0000000000000000, 0.0000232800000000 ] - [ 0.0005131500000000, -0.0003751900000000, 0.0003609000000000 ] - [ 0.0003937200000000, -0.0003665700000000, 0.0003067400000000 ] - [ 0.0000029500000000, -0.0000056500000000, 0.0002341600000000 ] - [ -0.0003477200000000, 0.0002396700000000, 0.0000255600000000 ] - [ -0.0009261700000000, 0.0001642900000000, -0.0006436200000000 ] - [ -0.0002647100000000, -0.0001171500000000, -0.0001468000000000 ] - [ 0.0013234700000000, 0.0016017700000000, 0.0001691700000000 ] - [ 0.0008548500000000, -0.0002852400000000, -0.0009540400000000 ] - [ 0.0013234700000000, -0.0016017700000000, 0.0001691700000000 ] - [ 0.0008548500000000, 0.0002852400000000, -0.0009540400000000 ] - [ -0.0009261700000000, -0.0001642900000000, -0.0006436200000000 ] - [ -0.0002647100000000, 0.0001171500000000, -0.0001468000000000 ] - [ -0.0020941000000000, 0.0012730600000000, -0.0016888400000000 ] - [ 0.0000209800000000, 0.0005061400000000, 0.0000226400000000 ] - [ -0.0021919200000000, 0.0023613500000000, 0.0020046500000000 ] - [ -0.0003144300000000, 0.0002381400000000, 0.0000136900000000 ] - [ 0.0005131500000000, 0.0003751900000000, 0.0003609000000000 ] - [ 0.0003937200000000, 0.0003665700000000, 0.0003067400000000 ] - [ 0.0000029500000000, 0.0000056500000000, 0.0002341600000000 ] - [ -0.0003477200000000, -0.0002396700000000, 0.0000255600000000 ] - [ 0.0093074200000000, -0.0103364100000000, 0.0049227400000000 ] - [ -0.0002286600000000, -0.0013435100000000, -0.0001111000000000 ] - [ -0.0074925400000000, -0.0013438300000000, 0.0014934700000000 ] - [ -0.0117338300000000, 0.0011470800000000, 0.0035995700000000 ] - [ -0.0074925400000000, 0.0013438300000000, 0.0014934700000000 ] - [ -0.0117338300000000, -0.0011470800000000, 0.0035995700000000 ] - [ 0.0093074200000000, 0.0103364100000000, 0.0049227400000000 ] - [ -0.0002286600000000, 0.0013435100000000, -0.0001111000000000 ] - [ -0.0003726600000000, 0.0008402400000000, -0.0006726500000000 ] - [ -0.0001635700000000, 0.0007502100000000, -0.0001307400000000 ] - [ -0.0013666900000000, 0.0002113400000000, -0.0016271700000000 ] - [ 0.0000339800000000, -0.0001061100000000, 0.0006951600000000 ] - [ -0.0013666900000000, -0.0002113400000000, -0.0016271700000000 ] - [ 0.0000339800000000, 0.0001061100000000, 0.0006951600000000 ] - [ -0.0003726600000000, -0.0008402400000000, -0.0006726500000000 ] - [ -0.0001635700000000, -0.0007502100000000, -0.0001307400000000 ] - [ 0.0072134600000000, 0.0000000000000000, 0.0090574600000000 ] - [ 0.0171511300000000, 0.0000000000000000, -0.0208383200000000 ] - [ 0.0086831100000000, 0.0000000000000000, 0.0015804200000000 ] - [ 0.0041276800000000, 0.0000000000000000, -0.0000268700000000 ] - [ -0.1801048300000000, 0.0000000000000000, 0.0317727500000000 ] - [ -0.0012155600000000, 0.0000000000000000, 0.0025353800000000 ] - [ 0.0066620800000000, 0.0000000000000000, -0.0120823700000000 ] - [ 0.0066330600000000, 0.0000000000000000, 0.0085663900000000 ] - [ 0.0046612200000000, 0.0005805100000000, -0.0002136800000000 ] - [ 0.0047456200000000, 0.0015336000000000, -0.0003664500000000 ] - [ 0.0077990800000000, -0.0140184900000000, 0.0004476100000000 ] - [ -0.0020668500000000, -0.0017160800000000, 0.0003676200000000 ] - [ 0.0077990800000000, 0.0140184900000000, 0.0004476100000000 ] - [ -0.0020668500000000, 0.0017160800000000, 0.0003676200000000 ] - [ 0.0046612200000000, -0.0005805100000000, -0.0002136800000000 ] - [ 0.0047456200000000, -0.0015336000000000, -0.0003664500000000 ] - [ -0.0004225800000000, 0.0000000000000000, -0.0002076000000000 ] - [ -0.0004801900000000, 0.0000000000000000, 0.0000911800000000 ] - [ 0.0006647700000000, 0.0000000000000000, 0.0000531500000000 ] - [ 0.0006745600000000, 0.0000000000000000, -0.0002495300000000 ] - [ 0.0001721900000000, 0.0000000000000000, 0.0001699200000000 ] - [ 0.0001729800000000, 0.0000000000000000, -0.0003039000000000 ] - [ -0.0003659500000000, 0.0000000000000000, -0.0003130400000000 ] - [ -0.0002598700000000, 0.0000000000000000, 0.0000836400000000 ] - [ 0.0030283000000000, 0.0000510900000000, 0.0005303100000000 ] - [ 0.0014963900000000, -0.0002283000000000, 0.0002639900000000 ] - [ -0.0007534400000000, 0.0011604700000000, 0.0006240000000000 ] - [ -0.0019605600000000, 0.0004754600000000, -0.0004866600000000 ] - [ -0.0007534400000000, -0.0011604700000000, 0.0006240000000000 ] - [ -0.0019605600000000, -0.0004754600000000, -0.0004866600000000 ] - [ 0.0030283000000000, -0.0000510900000000, 0.0005303100000000 ] - [ 0.0014963900000000, 0.0002283000000000, 0.0002639900000000 ]- atom: 101 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0026453200000000, 0.0001292400000000, 0.0017732700000000 ] - [ 0.0006853000000000, -0.0012142900000000, -0.0013514800000000 ] - [ -0.0146383300000000, 0.0052241300000000, -0.0060841700000000 ] - [ -0.0031369000000000, -0.0036058600000000, 0.0012894200000000 ] - [ -0.0146383300000000, -0.0052241300000000, -0.0060841700000000 ] - [ -0.0031369000000000, 0.0036058600000000, 0.0012894200000000 ] - [ 0.0026453200000000, -0.0001292400000000, 0.0017732700000000 ] - [ 0.0006853000000000, 0.0012142900000000, -0.0013514800000000 ] - [ 0.0032163800000000, 0.0001489000000000, 0.0008841600000000 ] - [ 0.0038555000000000, 0.0029159600000000, -0.0025697900000000 ] - [ 0.0048598600000000, -0.0021901100000000, -0.0001870700000000 ] - [ 0.0013791900000000, -0.0013649600000000, 0.0009612000000000 ] - [ 0.0048598600000000, 0.0021901100000000, -0.0001870700000000 ] - [ 0.0013791900000000, 0.0013649600000000, 0.0009612000000000 ] - [ 0.0032163800000000, -0.0001489000000000, 0.0008841600000000 ] - [ 0.0038555000000000, -0.0029159600000000, -0.0025697900000000 ] - [ -0.1250400500000000, 0.0000000000000000, 0.0390998700000000 ] - [ -0.0014106700000000, 0.0000000000000000, 0.0020173000000000 ] - [ 0.0036795100000000, 0.0000000000000000, 0.0015048900000000 ] - [ 0.0041955100000000, 0.0000000000000000, 0.0025484700000000 ] - [ 0.0040606300000000, -0.0068648000000000, -0.0015919000000000 ] - [ 0.0005769200000000, -0.0012697100000000, 0.0023312500000000 ] - [ -0.0095853100000000, 0.0060094200000000, 0.0073904800000000 ] - [ -0.0031407500000000, 0.0017203400000000, 0.0023793800000000 ] - [ 0.0044212900000000, 0.0018987200000000, -0.0015723800000000 ] - [ 0.0012928100000000, 0.0000412300000000, -0.0010632400000000 ] - [ -0.0044698700000000, 0.0005737300000000, -0.0027383700000000 ] - [ -0.0000164300000000, 0.0017598300000000, 0.0006121300000000 ] - [ -0.0044698700000000, -0.0005737300000000, -0.0027383700000000 ] - [ -0.0000164300000000, -0.0017598300000000, 0.0006121300000000 ] - [ 0.0044212900000000, -0.0018987200000000, -0.0015723800000000 ] - [ 0.0012928100000000, -0.0000412300000000, -0.0010632400000000 ] - [ 0.0021978700000000, 0.0023687600000000, -0.0018831900000000 ] - [ 0.0003089500000000, 0.0002396200000000, 0.0001209200000000 ] - [ 0.0020967000000000, 0.0012835900000000, 0.0018270800000000 ] - [ -0.0000246100000000, 0.0005085600000000, 0.0001042600000000 ] - [ 0.0040606300000000, 0.0068648000000000, -0.0015919000000000 ] - [ 0.0005769200000000, 0.0012697100000000, 0.0023312500000000 ] - [ -0.0095853100000000, -0.0060094200000000, 0.0073904800000000 ] - [ -0.0031407500000000, -0.0017203400000000, 0.0023793800000000 ] - [ -0.0003078900000000, 0.0000880900000000, 0.0001237200000000 ] - [ -0.0001915800000000, 0.0003357600000000, 0.0002796100000000 ] - [ 0.0001507100000000, -0.0000080000000000, -0.0001080200000000 ] - [ 0.0001949500000000, -0.0002040700000000, 0.0004152400000000 ] - [ 0.0001507100000000, 0.0000080000000000, -0.0001080200000000 ] - [ 0.0001949500000000, 0.0002040700000000, 0.0004152400000000 ] - [ -0.0003078900000000, -0.0000880900000000, 0.0001237200000000 ] - [ -0.0001915800000000, -0.0003357600000000, 0.0002796100000000 ] - [ 0.0005482500000000, -0.0003243900000000, 0.0000559900000000 ] - [ 0.0005507200000000, -0.0002847600000000, 0.0002309200000000 ] - [ -0.0000359400000000, 0.0003198900000000, -0.0003048800000000 ] - [ -0.0003553900000000, 0.0001798700000000, 0.0000334500000000 ] - [ -0.0000359400000000, -0.0003198900000000, -0.0003048800000000 ] - [ -0.0003553900000000, -0.0001798700000000, 0.0000334500000000 ] - [ 0.0005482500000000, 0.0003243900000000, 0.0000559900000000 ] - [ 0.0005507200000000, 0.0002847600000000, 0.0002309200000000 ] - [ -0.0001431300000000, 0.0000000000000000, 0.0002879900000000 ] - [ -0.0001069000000000, 0.0000000000000000, 0.0002324600000000 ] - [ 0.0000811100000000, 0.0000000000000000, 0.0001579100000000 ] - [ 0.0002793900000000, 0.0000000000000000, 0.0004087000000000 ] - [ 0.0003929600000000, 0.0000756400000000, 0.0001213300000000 ] - [ 0.0005129400000000, 0.0000659300000000, 0.0001780500000000 ] - [ -0.0009068100000000, 0.0003041500000000, 0.0002469400000000 ] - [ -0.0005545500000000, 0.0000563600000000, 0.0004550000000000 ] - [ 0.0012578700000000, -0.0005570000000000, 0.0001786200000000 ] - [ 0.0005965800000000, -0.0002770100000000, -0.0003124500000000 ] - [ -0.0016600400000000, -0.0012054900000000, -0.0006274400000000 ] - [ -0.0011902300000000, 0.0006898800000000, 0.0004966000000000 ] - [ -0.0016600400000000, 0.0012054900000000, -0.0006274400000000 ] - [ -0.0011902300000000, -0.0006898800000000, 0.0004966000000000 ] - [ 0.0012578700000000, 0.0005570000000000, 0.0001786200000000 ] - [ 0.0005965800000000, 0.0002770100000000, -0.0003124500000000 ] - [ 0.0020967000000000, -0.0012835900000000, 0.0018270800000000 ] - [ -0.0000246100000000, -0.0005085600000000, 0.0001042600000000 ] - [ 0.0021978700000000, -0.0023687600000000, -0.0018831900000000 ] - [ 0.0003089500000000, -0.0002396200000000, 0.0001209200000000 ] - [ 0.0003929600000000, -0.0000756400000000, 0.0001213300000000 ] - [ 0.0005129400000000, -0.0000659300000000, 0.0001780500000000 ] - [ -0.0009068100000000, -0.0003041500000000, 0.0002469400000000 ] - [ -0.0005545500000000, -0.0000563600000000, 0.0004550000000000 ] - [ -0.0096527700000000, 0.0102127200000000, -0.0056968000000000 ] - [ -0.0001569200000000, 0.0013197300000000, -0.0007446900000000 ] - [ 0.0077874400000000, 0.0013071200000000, -0.0022895100000000 ] - [ 0.0121819100000000, -0.0011544300000000, -0.0044869900000000 ] - [ 0.0077874400000000, -0.0013071200000000, -0.0022895100000000 ] - [ 0.0121819100000000, 0.0011544300000000, -0.0044869900000000 ] - [ -0.0096527700000000, -0.0102127200000000, -0.0056968000000000 ] - [ -0.0001569200000000, -0.0013197300000000, -0.0007446900000000 ] - [ -0.0000012500000000, -0.0008578100000000, -0.0001744700000000 ] - [ -0.0002136300000000, -0.0007706100000000, -0.0007104400000000 ] - [ 0.0017349500000000, -0.0001804500000000, 0.0007841800000000 ] - [ 0.0003281100000000, 0.0001406500000000, -0.0015422800000000 ] - [ 0.0017349500000000, 0.0001804500000000, 0.0007841800000000 ] - [ 0.0003281100000000, -0.0001406500000000, -0.0015422800000000 ] - [ -0.0000012500000000, 0.0008578100000000, -0.0001744700000000 ] - [ -0.0002136300000000, 0.0007706100000000, -0.0007104400000000 ] - [ -0.0078249400000000, 0.0000000000000000, -0.0092274900000000 ] - [ -0.0178698400000000, 0.0000000000000000, 0.0208408900000000 ] - [ -0.0080562500000000, 0.0000000000000000, -0.0016686900000000 ] - [ -0.0035062200000000, 0.0000000000000000, -0.0000699000000000 ] - [ 0.1875277800000000, 0.0000000000000000, -0.0344512100000000 ] - [ 0.0021211500000000, 0.0000000000000000, -0.0027271000000000 ] - [ -0.0075346600000000, 0.0000000000000000, 0.0117784100000000 ] - [ -0.0075627700000000, 0.0000000000000000, -0.0087056700000000 ] - [ -0.0029081900000000, -0.0005039400000000, 0.0005967700000000 ] - [ -0.0029945600000000, -0.0014514200000000, 0.0007669500000000 ] - [ -0.0095843900000000, 0.0140288300000000, -0.0000509700000000 ] - [ 0.0003393900000000, 0.0016378900000000, 0.0000311700000000 ] - [ -0.0095843900000000, -0.0140288300000000, -0.0000509700000000 ] - [ 0.0003393900000000, -0.0016378900000000, 0.0000311700000000 ] - [ -0.0029081900000000, 0.0005039400000000, 0.0005967700000000 ] - [ -0.0029945600000000, 0.0014514200000000, 0.0007669500000000 ] - [ -0.0001929200000000, 0.0000000000000000, 0.0001082500000000 ] - [ -0.0001354600000000, 0.0000000000000000, -0.0001891300000000 ] - [ -0.0000455500000000, 0.0000000000000000, -0.0001535500000000 ] - [ -0.0000559900000000, 0.0000000000000000, 0.0001529100000000 ] - [ 0.0007303300000000, 0.0000000000000000, -0.0003599700000000 ] - [ 0.0007307600000000, 0.0000000000000000, 0.0001176700000000 ] - [ -0.0005398800000000, 0.0000000000000000, 0.0001251500000000 ] - [ -0.0006452000000000, 0.0000000000000000, -0.0002720800000000 ] - [ -0.0012766200000000, 0.0000445300000000, -0.0001356900000000 ] - [ 0.0002537900000000, 0.0003160200000000, 0.0001302900000000 ] - [ -0.0009836900000000, -0.0012449500000000, -0.0002359800000000 ] - [ 0.0002218200000000, -0.0005595500000000, 0.0008858200000000 ] - [ -0.0009836900000000, 0.0012449500000000, -0.0002359800000000 ] - [ 0.0002218200000000, 0.0005595500000000, 0.0008858200000000 ] - [ -0.0012766200000000, -0.0000445300000000, -0.0001356900000000 ] - [ 0.0002537900000000, -0.0003160200000000, 0.0001302900000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022220900000000, 0.0030441000000000, 0.0024053800000000 ] - [ 0.0001590800000000, 0.0019489800000000, 0.0012223800000000 ] - [ -0.0070579200000000, 0.0038869300000000, 0.0022581300000000 ] - [ 0.0036186500000000, 0.0055323700000000, -0.0054155500000000 ] - [ 0.0076102900000000, 0.0035327900000000, -0.0024960500000000 ] - [ -0.0027606200000000, 0.0056502200000000, 0.0056265800000000 ] - [ -0.0030740900000000, 0.0029293500000000, -0.0021873900000000 ] - [ -0.0010042300000000, 0.0018293600000000, -0.0009983400000000 ] - [ -0.0010833900000000, 0.0028929100000000, -0.0006183300000000 ] - [ -0.0006017300000000, 0.0017322300000000, 0.0002058100000000 ] - [ -0.0011596800000000, 0.0035117100000000, -0.0007117300000000 ] - [ -0.0014190600000000, 0.0031684400000000, -0.0012470600000000 ] - [ 0.0004538700000000, 0.0032935100000000, 0.0007779100000000 ] - [ 0.0007414000000000, 0.0029852200000000, 0.0013185500000000 ] - [ 0.0017527000000000, 0.0030823700000000, 0.0006816300000000 ] - [ 0.0012504600000000, 0.0019423600000000, -0.0001149800000000 ] - [ 0.0002031400000000, 0.0148016300000000, 0.0001836900000000 ] - [ 0.0000356100000000, 0.0026499500000000, 0.0002125000000000 ] - [ -0.0000347600000000, 0.0019917900000000, 0.0002135300000000 ] - [ -0.0000392500000000, 0.0008329000000000, 0.0002107200000000 ] - [ 0.0047246000000000, 0.0020918400000000, -0.0012132200000000 ] - [ 0.0023390100000000, 0.0015636000000000, 0.0012174300000000 ] - [ 0.0007041100000000, 0.0060131100000000, -0.0009209200000000 ] - [ -0.0036463300000000, 0.0046784900000000, 0.0068871900000000 ] - [ -0.0036327800000000, -0.0011816800000000, 0.0012972400000000 ] - [ -0.0005789900000000, -0.0001562400000000, -0.0000750200000000 ] - [ -0.0049842500000000, -0.0030455000000000, -0.0004379200000000 ] - [ -0.0038612500000000, -0.0036928500000000, -0.0049409100000000 ] - [ 0.0046707900000000, -0.0034591800000000, -0.0000508000000000 ] - [ 0.0035441700000000, -0.0040678900000000, 0.0044670000000000 ] - [ 0.0039515800000000, -0.0007854700000000, -0.0017497300000000 ] - [ 0.0008966400000000, 0.0002395500000000, -0.0003797000000000 ] - [ -0.0017112000000000, -0.0014554400000000, 0.0010390600000000 ] - [ -0.0007349600000000, -0.0004722400000000, -0.0000785000000000 ] - [ -0.0006964400000000, -0.0007166600000000, -0.0005826700000000 ] - [ -0.0004860600000000, -0.0003300000000000, 0.0001606600000000 ] - [ -0.0037865200000000, 0.0024555800000000, 0.0016795800000000 ] - [ -0.0014353600000000, 0.0018578500000000, -0.0007417700000000 ] - [ -0.0013923000000000, 0.0051212100000000, 0.0019651100000000 ] - [ 0.0027395300000000, 0.0043811600000000, -0.0063948100000000 ] - [ -0.0008963400000000, -0.0016131600000000, -0.0004024800000000 ] - [ -0.0008361100000000, -0.0014716000000000, -0.0005757100000000 ] - [ -0.0000569400000000, -0.0024243200000000, 0.0010970900000000 ] - [ 0.0002109400000000, -0.0021282400000000, 0.0009493500000000 ] - [ 0.0009012000000000, -0.0023091100000000, -0.0008773100000000 ] - [ 0.0006308200000000, -0.0020051300000000, -0.0007249700000000 ] - [ 0.0000537200000000, -0.0017324900000000, 0.0006254600000000 ] - [ -0.0000063500000000, -0.0015909300000000, 0.0007971400000000 ] - [ 0.0008229000000000, -0.0020210100000000, -0.0000759500000000 ] - [ 0.0010057100000000, -0.0016429400000000, 0.0001047500000000 ] - [ -0.0002065900000000, -0.0017328400000000, 0.0005194200000000 ] - [ -0.0005678000000000, -0.0016241000000000, 0.0008136500000000 ] - [ -0.0004666500000000, -0.0019125600000000, -0.0004487600000000 ] - [ -0.0001050300000000, -0.0018048600000000, -0.0007464400000000 ] - [ -0.0001489400000000, -0.0018406100000000, 0.0001452500000000 ] - [ -0.0003314800000000, -0.0014624000000000, -0.0000347500000000 ] - [ 0.0000323200000000, -0.0013060100000000, 0.0002149800000000 ] - [ 0.0000322100000000, -0.0013531600000000, 0.0002138100000000 ] - [ -0.0000324600000000, -0.0011433700000000, 0.0002144300000000 ] - [ -0.0000319500000000, -0.0009105100000000, 0.0002148100000000 ] - [ 0.0001458300000000, -0.0016321600000000, 0.0005709200000000 ] - [ 0.0002509200000000, -0.0016748200000000, 0.0010053300000000 ] - [ -0.0002359000000000, -0.0021072100000000, -0.0010375400000000 ] - [ -0.0002683900000000, -0.0018992200000000, -0.0007827300000000 ] - [ 0.0004126800000000, -0.0009227800000000, 0.0004176700000000 ] - [ 0.0004170200000000, -0.0005513800000000, -0.0004679800000000 ] - [ -0.0000147000000000, -0.0018645000000000, -0.0006607600000000 ] - [ 0.0004342800000000, -0.0014946600000000, -0.0011705000000000 ] - [ -0.0003020100000000, -0.0022605600000000, 0.0002041700000000 ] - [ -0.0007621000000000, -0.0018978000000000, 0.0007097300000000 ] - [ -0.0000927300000000, -0.0005240400000000, -0.0008806500000000 ] - [ -0.0000953300000000, -0.0001525600000000, 0.0000104500000000 ] - [ 0.0006939400000000, -0.0007131100000000, 0.0007132100000000 ] - [ 0.0004895400000000, -0.0003227200000000, -0.0000289400000000 ] - [ 0.0017119100000000, -0.0014483700000000, -0.0009063900000000 ] - [ 0.0007341200000000, -0.0004690500000000, 0.0002134100000000 ] - [ 0.0007589100000000, -0.0013326500000000, -0.0000892000000000 ] - [ 0.0006566900000000, -0.0013756000000000, -0.0005189900000000 ] - [ -0.0006712500000000, -0.0024102100000000, 0.0015257200000000 ] - [ -0.0006374700000000, -0.0021948400000000, 0.0012650300000000 ] - [ -0.0128524200000000, 0.0063724200000000, -0.0015289200000000 ] - [ -0.0028082400000000, 0.0005971300000000, -0.0007266200000000 ] - [ 0.0080389700000000, 0.0150275500000000, -0.0178999400000000 ] - [ -0.0111164600000000, 0.0101507200000000, 0.0167985500000000 ] - [ -0.0077176800000000, 0.0149215200000000, 0.0169434700000000 ] - [ 0.0114877400000000, 0.0100088200000000, -0.0174749000000000 ] - [ 0.0125714200000000, 0.0064398400000000, 0.0006829400000000 ] - [ 0.0024500100000000, 0.0006279100000000, -0.0001190800000000 ] - [ 0.0002953300000000, 0.0017234600000000, -0.0010895400000000 ] - [ 0.0000645700000000, 0.0016173600000000, 0.0002071700000000 ] - [ -0.0011046600000000, 0.0043809400000000, -0.0007153500000000 ] - [ -0.0013065000000000, 0.0034466300000000, -0.0007938600000000 ] - [ 0.0014688500000000, 0.0043712100000000, -0.0001340100000000 ] - [ 0.0016659500000000, 0.0034133500000000, -0.0000555600000000 ] - [ -0.0006572700000000, 0.0017472300000000, 0.0002373400000000 ] - [ -0.0004277400000000, 0.0016430100000000, -0.0010514400000000 ] - [ -0.0003000900000000, -0.0113908100000000, -0.0000316400000000 ] - [ -0.0002570900000000, -0.0042276900000000, -0.0001159800000000 ] - [ 0.0003262500000000, -0.0038980900000000, -0.0000389400000000 ] - [ 0.0003177400000000, -0.0024746300000000, -0.0000522100000000 ] - [ 0.0002929200000000, -0.0847814400000000, -0.0001120300000000 ] - [ 0.0004474000000000, -0.0114906700000000, -0.0000970700000000 ] - [ -0.0004555900000000, -0.0115756700000000, -0.0001002700000000 ] - [ -0.0004519200000000, -0.0115756900000000, -0.0000944900000000 ] - [ -0.0001406700000000, -0.0018593800000000, 0.0016408400000000 ] - [ 0.0003075800000000, -0.0014479300000000, -0.0002765400000000 ] - [ -0.0124645400000000, 0.0005375200000000, 0.0021095900000000 ] - [ -0.0048153800000000, -0.0023027200000000, -0.0006489800000000 ] - [ 0.0106626600000000, 0.0006666600000000, -0.0017062500000000 ] - [ 0.0030578200000000, -0.0022077900000000, 0.0010332600000000 ] - [ 0.0018992800000000, -0.0019501000000000, -0.0012511100000000 ] - [ 0.0014592100000000, -0.0015529000000000, 0.0006686300000000 ] - [ -0.0003113500000000, 0.0029002800000000, -0.0000479600000000 ] - [ -0.0003095200000000, 0.0026271800000000, -0.0000467200000000 ] - [ 0.0003101300000000, 0.0022975500000000, -0.0000478700000000 ] - [ 0.0003101100000000, 0.0024496000000000, -0.0000465900000000 ] - [ 0.0004513500000000, 0.0039403600000000, -0.0000974300000000 ] - [ 0.0004538400000000, 0.0039403700000000, -0.0000915500000000 ] - [ -0.0004519300000000, 0.0031800900000000, -0.0000947400000000 ] - [ -0.0004529100000000, 0.0029288900000000, -0.0000946500000000 ] - [ 0.0013826100000000, 0.0025819800000000, 0.0001784400000000 ] - [ 0.0008632100000000, 0.0015395900000000, 0.0001489400000000 ] - [ 0.0012752800000000, 0.0033723800000000, 0.0003316000000000 ] - [ 0.0013948400000000, 0.0033937600000000, -0.0005245600000000 ] - [ -0.0030264100000000, 0.0034526500000000, 0.0000553700000000 ] - [ -0.0031501000000000, 0.0034774400000000, 0.0009233500000000 ] - [ 0.0003699100000000, 0.0024996800000000, 0.0002145800000000 ] - [ 0.0008877600000000, 0.0014596200000000, 0.0002423500000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010075000000000, 0.0014770200000000, 0.0026938600000000 ] - [ -0.0001261500000000, -0.0012927500000000, -0.0017914100000000 ] - [ 0.0081556400000000, 0.0043030700000000, 0.0038402900000000 ] - [ 0.0026758500000000, 0.0023701900000000, -0.0062819900000000 ] - [ 0.0081556400000000, -0.0043030700000000, 0.0038402900000000 ] - [ 0.0026758500000000, -0.0023701900000000, -0.0062819900000000 ] - [ -0.0010075000000000, -0.0014770200000000, 0.0026938600000000 ] - [ -0.0001261500000000, 0.0012927500000000, -0.0017914100000000 ] - [ 0.0003184700000000, -0.0006757100000000, 0.0023240700000000 ] - [ 0.0004832800000000, 0.0013833500000000, -0.0020553600000000 ] - [ 0.0019484500000000, -0.0022108400000000, 0.0012529700000000 ] - [ -0.0024797700000000, 0.0020966800000000, -0.0024730000000000 ] - [ 0.0019484500000000, 0.0022108400000000, 0.0012529700000000 ] - [ -0.0024797700000000, -0.0020966800000000, -0.0024730000000000 ] - [ 0.0003184700000000, 0.0006757100000000, 0.0023240700000000 ] - [ 0.0004832800000000, -0.0013833500000000, -0.0020553600000000 ] - [ -0.0408567800000000, 0.0000000000000000, 0.0287835900000000 ] - [ 0.0001352300000000, 0.0000000000000000, -0.0030248500000000 ] - [ 0.0028379100000000, 0.0000000000000000, 0.0018143100000000 ] - [ -0.0040827800000000, 0.0000000000000000, -0.0022706800000000 ] - [ 0.0043559200000000, -0.0038121400000000, 0.0047046600000000 ] - [ -0.0006578800000000, 0.0011801500000000, -0.0035476100000000 ] - [ -0.0009941400000000, -0.0004757100000000, 0.0066518000000000 ] - [ 0.0023668900000000, -0.0021342700000000, -0.0065201500000000 ] - [ -0.0006732300000000, 0.0007686000000000, 0.0016561500000000 ] - [ 0.0006585300000000, -0.0003575300000000, -0.0011313700000000 ] - [ 0.0046084200000000, 0.0038431700000000, 0.0012162400000000 ] - [ -0.0041585400000000, -0.0042147800000000, -0.0057613000000000 ] - [ 0.0046084200000000, -0.0038431700000000, 0.0012162400000000 ] - [ -0.0041585400000000, 0.0042147800000000, -0.0057613000000000 ] - [ -0.0006732300000000, -0.0007686000000000, 0.0016561500000000 ] - [ 0.0006585300000000, 0.0003575300000000, -0.0011313700000000 ] - [ 0.0000444000000000, -0.0000551200000000, 0.0005497400000000 ] - [ -0.0001863300000000, -0.0001195200000000, -0.0004300500000000 ] - [ 0.0005321100000000, 0.0004645300000000, 0.0011988700000000 ] - [ -0.0003198600000000, -0.0000290700000000, -0.0006210300000000 ] - [ 0.0043559200000000, 0.0038121400000000, 0.0047046600000000 ] - [ -0.0006578800000000, -0.0011801500000000, -0.0035476100000000 ] - [ -0.0009941400000000, 0.0004757100000000, 0.0066518000000000 ] - [ 0.0023668900000000, 0.0021342700000000, -0.0065201500000000 ] - [ -0.0000831700000000, 0.0005651700000000, 0.0003936200000000 ] - [ -0.0006002300000000, -0.0002881500000000, -0.0001410300000000 ] - [ 0.0004371700000000, 0.0000012400000000, 0.0005168700000000 ] - [ 0.0004636500000000, -0.0001298800000000, -0.0002644800000000 ] - [ 0.0004371700000000, -0.0000012400000000, 0.0005168700000000 ] - [ 0.0004636500000000, 0.0001298800000000, -0.0002644800000000 ] - [ -0.0000831700000000, -0.0005651700000000, 0.0003936200000000 ] - [ -0.0006002300000000, 0.0002881500000000, -0.0001410300000000 ] - [ 0.0006612700000000, -0.0002059500000000, 0.0005288800000000 ] - [ 0.0000928700000000, 0.0000073700000000, -0.0004283300000000 ] - [ -0.0007520600000000, -0.0001270700000000, 0.0005470200000000 ] - [ 0.0001411900000000, 0.0003869100000000, -0.0005424600000000 ] - [ -0.0007520600000000, 0.0001270700000000, 0.0005470200000000 ] - [ 0.0001411900000000, -0.0003869100000000, -0.0005424600000000 ] - [ 0.0006612700000000, 0.0002059500000000, 0.0005288800000000 ] - [ 0.0000928700000000, -0.0000073700000000, -0.0004283300000000 ] - [ 0.0001307300000000, 0.0000000000000000, 0.0002644300000000 ] - [ -0.0001150100000000, 0.0000000000000000, 0.0001571500000000 ] - [ 0.0001028600000000, 0.0000000000000000, 0.0004867300000000 ] - [ -0.0001311300000000, 0.0000000000000000, -0.0000147500000000 ] - [ 0.0005085300000000, -0.0004078100000000, 0.0004590200000000 ] - [ 0.0003963800000000, 0.0000834900000000, -0.0000736200000000 ] - [ -0.0004289200000000, 0.0003450400000000, 0.0008866100000000 ] - [ -0.0005157700000000, -0.0000394300000000, -0.0003979500000000 ] - [ 0.0001909300000000, -0.0000201700000000, -0.0000687500000000 ] - [ 0.0004026400000000, -0.0002170900000000, -0.0005832100000000 ] - [ -0.0003610500000000, 0.0012075300000000, 0.0013744700000000 ] - [ 0.0001628000000000, -0.0006456900000000, -0.0021272600000000 ] - [ -0.0003610500000000, -0.0012075300000000, 0.0013744700000000 ] - [ 0.0001628000000000, 0.0006456900000000, -0.0021272600000000 ] - [ 0.0001909300000000, 0.0000201700000000, -0.0000687500000000 ] - [ 0.0004026400000000, 0.0002170900000000, -0.0005832100000000 ] - [ 0.0005321100000000, -0.0004645300000000, 0.0011988700000000 ] - [ -0.0003198600000000, 0.0000290700000000, -0.0006210300000000 ] - [ 0.0000444000000000, 0.0000551200000000, 0.0005497400000000 ] - [ -0.0001863300000000, 0.0001195200000000, -0.0004300500000000 ] - [ 0.0005085300000000, 0.0004078100000000, 0.0004590200000000 ] - [ 0.0003963800000000, -0.0000834900000000, -0.0000736200000000 ] - [ -0.0004289200000000, -0.0003450400000000, 0.0008866100000000 ] - [ -0.0005157700000000, 0.0000394300000000, -0.0003979500000000 ] - [ 0.0022919300000000, 0.0016476600000000, -0.0108090500000000 ] - [ -0.0003128000000000, -0.0000894700000000, 0.0032090700000000 ] - [ -0.0078644300000000, -0.0160101900000000, 0.0147535800000000 ] - [ -0.0091053700000000, 0.0128021600000000, 0.0153032900000000 ] - [ -0.0078644300000000, 0.0160101900000000, 0.0147535800000000 ] - [ -0.0091053700000000, -0.0128021600000000, 0.0153032900000000 ] - [ 0.0022919300000000, -0.0016476600000000, -0.0108090500000000 ] - [ -0.0003128000000000, 0.0000894700000000, 0.0032090700000000 ] - [ -0.0006823700000000, -0.0004905100000000, -0.0000799300000000 ] - [ 0.0001074000000000, 0.0005035600000000, -0.0004293200000000 ] - [ -0.0005565200000000, -0.0004756700000000, -0.0026970300000000 ] - [ 0.0005077800000000, 0.0005703200000000, 0.0020440300000000 ] - [ -0.0005565200000000, 0.0004756700000000, -0.0026970300000000 ] - [ 0.0005077800000000, -0.0005703200000000, 0.0020440300000000 ] - [ -0.0006823700000000, 0.0004905100000000, -0.0000799300000000 ] - [ 0.0001074000000000, -0.0005035600000000, -0.0004293200000000 ] - [ 0.0137003000000000, 0.0000000000000000, 0.0066749900000000 ] - [ -0.0134643700000000, 0.0000000000000000, 0.0085725900000000 ] - [ -0.0017371600000000, 0.0000000000000000, -0.0035936700000000 ] - [ 0.0011874100000000, 0.0000000000000000, 0.0035050700000000 ] - [ 0.0339858900000000, 0.0000000000000000, -0.0937390200000000 ] - [ 0.0030818200000000, 0.0000000000000000, 0.0125322400000000 ] - [ -0.0090671100000000, 0.0000000000000000, 0.0051843500000000 ] - [ 0.0115110400000000, 0.0000000000000000, 0.0051817200000000 ] - [ 0.0012844900000000, 0.0011632700000000, -0.0006977900000000 ] - [ 0.0004206500000000, -0.0012631600000000, 0.0010075500000000 ] - [ -0.0011944000000000, 0.0025722600000000, -0.0080166200000000 ] - [ 0.0001444100000000, 0.0005330400000000, 0.0050982600000000 ] - [ -0.0011944000000000, -0.0025722600000000, -0.0080166200000000 ] - [ 0.0001444100000000, -0.0005330400000000, 0.0050982600000000 ] - [ 0.0012844900000000, -0.0011632700000000, -0.0006977900000000 ] - [ 0.0004206500000000, 0.0012631600000000, 0.0010075500000000 ] - [ -0.0003688900000000, 0.0000000000000000, -0.0005946000000000 ] - [ -0.0002145200000000, 0.0000000000000000, 0.0005164900000000 ] - [ 0.0002548400000000, 0.0000000000000000, 0.0001637700000000 ] - [ 0.0002517000000000, 0.0000000000000000, -0.0002426800000000 ] - [ 0.0002402600000000, 0.0000000000000000, -0.0001004400000000 ] - [ 0.0007165000000000, 0.0000000000000000, -0.0000987700000000 ] - [ -0.0002324800000000, 0.0000000000000000, -0.0007450500000000 ] - [ -0.0006295600000000, 0.0000000000000000, 0.0004665700000000 ] - [ 0.0007633000000000, 0.0002932700000000, -0.0003927700000000 ] - [ 0.0007992400000000, -0.0000860400000000, 0.0009016500000000 ] - [ 0.0009981900000000, 0.0015137800000000, -0.0003360500000000 ] - [ -0.0024806200000000, -0.0016311300000000, 0.0006466000000000 ] - [ 0.0009981900000000, -0.0015137800000000, -0.0003360500000000 ] - [ -0.0024806200000000, 0.0016311300000000, 0.0006466000000000 ] - [ 0.0007633000000000, -0.0002932700000000, -0.0003927700000000 ] - [ 0.0007992400000000, 0.0000860400000000, 0.0009016500000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001640500000000, -0.0013567100000000, -0.0024636500000000 ] - [ -0.0007210100000000, 0.0014134700000000, 0.0020146600000000 ] - [ -0.0076182800000000, -0.0040042300000000, -0.0040675100000000 ] - [ -0.0018255800000000, -0.0025325000000000, 0.0064871200000000 ] - [ -0.0076182800000000, 0.0040042300000000, -0.0040675100000000 ] - [ -0.0018255800000000, 0.0025325000000000, 0.0064871200000000 ] - [ 0.0001640500000000, 0.0013567100000000, -0.0024636500000000 ] - [ -0.0007210100000000, -0.0014134700000000, 0.0020146600000000 ] - [ 0.0003527800000000, 0.0004994000000000, -0.0022667500000000 ] - [ 0.0001815600000000, -0.0015707000000000, 0.0021364000000000 ] - [ -0.0026468700000000, 0.0024050700000000, -0.0011745700000000 ] - [ 0.0018127600000000, -0.0019263300000000, 0.0025467700000000 ] - [ -0.0026468700000000, -0.0024050700000000, -0.0011745700000000 ] - [ 0.0018127600000000, 0.0019263300000000, 0.0025467700000000 ] - [ 0.0003527800000000, -0.0004994000000000, -0.0022667500000000 ] - [ 0.0001815600000000, 0.0015707000000000, 0.0021364000000000 ] - [ 0.0402827200000000, 0.0000000000000000, -0.0284068200000000 ] - [ -0.0000627900000000, 0.0000000000000000, 0.0034602400000000 ] - [ -0.0029110000000000, 0.0000000000000000, -0.0013947700000000 ] - [ 0.0040010400000000, 0.0000000000000000, 0.0026930700000000 ] - [ -0.0034295100000000, 0.0034841300000000, -0.0042616400000000 ] - [ 0.0015580300000000, -0.0014695800000000, 0.0040255300000000 ] - [ 0.0002427300000000, 0.0013253900000000, -0.0056239800000000 ] - [ -0.0032762000000000, 0.0024174200000000, 0.0070136800000000 ] - [ 0.0010086300000000, -0.0011624600000000, -0.0021146500000000 ] - [ -0.0003364600000000, -0.0000415100000000, 0.0006772800000000 ] - [ -0.0049408400000000, -0.0034345800000000, -0.0016870800000000 ] - [ 0.0038381100000000, 0.0046037300000000, 0.0052924700000000 ] - [ -0.0049408400000000, 0.0034345800000000, -0.0016870800000000 ] - [ 0.0038381100000000, -0.0046037300000000, 0.0052924700000000 ] - [ 0.0010086300000000, 0.0011624600000000, -0.0021146500000000 ] - [ -0.0003364600000000, 0.0000415100000000, 0.0006772800000000 ] - [ -0.0000501100000000, 0.0000496400000000, -0.0004134900000000 ] - [ 0.0001883200000000, 0.0001232800000000, 0.0005591200000000 ] - [ -0.0005391000000000, -0.0004686200000000, -0.0010769600000000 ] - [ 0.0003224600000000, 0.0000294700000000, 0.0007549300000000 ] - [ -0.0034295100000000, -0.0034841300000000, -0.0042616400000000 ] - [ 0.0015580300000000, 0.0014695800000000, 0.0040255300000000 ] - [ 0.0002427300000000, -0.0013253900000000, -0.0056239800000000 ] - [ -0.0032762000000000, -0.0024174200000000, 0.0070136800000000 ] - [ -0.0007628300000000, -0.0004492700000000, -0.0001725900000000 ] - [ -0.0002445200000000, 0.0004057500000000, 0.0003638400000000 ] - [ 0.0004082500000000, -0.0001176700000000, -0.0002963200000000 ] - [ 0.0003820100000000, 0.0000114600000000, 0.0004870300000000 ] - [ 0.0004082500000000, 0.0001176700000000, -0.0002963200000000 ] - [ 0.0003820100000000, -0.0000114600000000, 0.0004870300000000 ] - [ -0.0007628300000000, 0.0004492700000000, -0.0001725900000000 ] - [ -0.0002445200000000, -0.0004057500000000, 0.0003638400000000 ] - [ 0.0000128400000000, 0.0000268100000000, -0.0004594600000000 ] - [ 0.0005808800000000, -0.0001881800000000, 0.0004975300000000 ] - [ 0.0000789600000000, 0.0003067700000000, -0.0004788900000000 ] - [ -0.0008166300000000, -0.0002065400000000, 0.0006123600000000 ] - [ 0.0000789600000000, -0.0003067700000000, -0.0004788900000000 ] - [ -0.0008166300000000, 0.0002065400000000, 0.0006123600000000 ] - [ 0.0000128400000000, -0.0000268100000000, -0.0004594600000000 ] - [ 0.0005808800000000, 0.0001881800000000, 0.0004975300000000 ] - [ -0.0000692700000000, 0.0000000000000000, 0.0001672300000000 ] - [ 0.0001764900000000, 0.0000000000000000, 0.0002743600000000 ] - [ -0.0001647800000000, 0.0000000000000000, -0.0000557900000000 ] - [ 0.0000702800000000, 0.0000000000000000, 0.0004465300000000 ] - [ 0.0003947600000000, 0.0001089600000000, 0.0000223500000000 ] - [ 0.0005089400000000, -0.0003835000000000, 0.0005573400000000 ] - [ -0.0004743900000000, -0.0000454600000000, -0.0004050600000000 ] - [ -0.0003872100000000, 0.0003370700000000, 0.0008807100000000 ] - [ 0.0001369800000000, -0.0003773700000000, -0.0003920200000000 ] - [ -0.0000745100000000, -0.0001789900000000, 0.0001230700000000 ] - [ 0.0000362300000000, -0.0008108000000000, -0.0018376500000000 ] - [ -0.0004980200000000, 0.0010467000000000, 0.0016720500000000 ] - [ 0.0000362300000000, 0.0008108000000000, -0.0018376500000000 ] - [ -0.0004980200000000, -0.0010467000000000, 0.0016720500000000 ] - [ 0.0001369800000000, 0.0003773700000000, -0.0003920200000000 ] - [ -0.0000745100000000, 0.0001789900000000, 0.0001230700000000 ] - [ -0.0005391000000000, 0.0004686200000000, -0.0010769600000000 ] - [ 0.0003224600000000, -0.0000294700000000, 0.0007549300000000 ] - [ -0.0000501100000000, -0.0000496400000000, -0.0004134900000000 ] - [ 0.0001883200000000, -0.0001232800000000, 0.0005591200000000 ] - [ 0.0003947600000000, -0.0001089600000000, 0.0000223500000000 ] - [ 0.0005089400000000, 0.0003835000000000, 0.0005573400000000 ] - [ -0.0004743900000000, 0.0000454600000000, -0.0004050600000000 ] - [ -0.0003872100000000, -0.0003370700000000, 0.0008807100000000 ] - [ -0.0026826300000000, -0.0016494000000000, 0.0099531400000000 ] - [ -0.0000474700000000, 0.0000566700000000, -0.0040567800000000 ] - [ 0.0082202400000000, 0.0161524400000000, -0.0156661100000000 ] - [ 0.0095222200000000, -0.0126107200000000, -0.0160520300000000 ] - [ 0.0082202400000000, -0.0161524400000000, -0.0156661100000000 ] - [ 0.0095222200000000, 0.0126107200000000, -0.0160520300000000 ] - [ -0.0026826300000000, 0.0016494000000000, 0.0099531400000000 ] - [ -0.0000474700000000, -0.0000566700000000, -0.0040567800000000 ] - [ 0.0003130100000000, 0.0004686300000000, -0.0007666000000000 ] - [ -0.0004779200000000, -0.0005273400000000, -0.0004166900000000 ] - [ 0.0009257800000000, 0.0004977900000000, 0.0018548400000000 ] - [ -0.0001421600000000, -0.0005425900000000, -0.0028951300000000 ] - [ 0.0009257800000000, -0.0004977900000000, 0.0018548400000000 ] - [ -0.0001421600000000, 0.0005425900000000, -0.0028951300000000 ] - [ 0.0003130100000000, -0.0004686300000000, -0.0007666000000000 ] - [ -0.0004779200000000, 0.0005273400000000, -0.0004166900000000 ] - [ -0.0144013700000000, 0.0000000000000000, -0.0067897700000000 ] - [ 0.0128006700000000, 0.0000000000000000, -0.0087333300000000 ] - [ 0.0023705200000000, 0.0000000000000000, 0.0035097700000000 ] - [ -0.0005608500000000, 0.0000000000000000, -0.0036047800000000 ] - [ -0.0321808800000000, 0.0000000000000000, 0.0935329600000000 ] - [ -0.0021804500000000, 0.0000000000000000, -0.0127311800000000 ] - [ 0.0082045700000000, 0.0000000000000000, -0.0053616500000000 ] - [ -0.0123492100000000, 0.0000000000000000, -0.0053644800000000 ] - [ 0.0004656000000000, -0.0010833600000000, 0.0011003200000000 ] - [ 0.0013369400000000, 0.0013516900000000, -0.0006238300000000 ] - [ -0.0005243100000000, -0.0027035600000000, 0.0084223600000000 ] - [ -0.0019012700000000, -0.0006088400000000, -0.0047099400000000 ] - [ -0.0005243100000000, 0.0027035600000000, 0.0084223600000000 ] - [ -0.0019012700000000, 0.0006088400000000, -0.0047099400000000 ] - [ 0.0004656000000000, 0.0010833600000000, 0.0011003200000000 ] - [ 0.0013369400000000, -0.0013516900000000, -0.0006238300000000 ] - [ -0.0002509200000000, 0.0000000000000000, 0.0004961300000000 ] - [ -0.0004034700000000, 0.0000000000000000, -0.0006156900000000 ] - [ 0.0003648700000000, 0.0000000000000000, -0.0002623100000000 ] - [ 0.0003680000000000, 0.0000000000000000, 0.0001434500000000 ] - [ 0.0006617900000000, 0.0000000000000000, -0.0000889000000000 ] - [ 0.0001867000000000, 0.0000000000000000, -0.0000875500000000 ] - [ -0.0006707100000000, 0.0000000000000000, 0.0005588800000000 ] - [ -0.0002742100000000, 0.0000000000000000, -0.0006556500000000 ] - [ 0.0009880300000000, -0.0002108100000000, 0.0007883100000000 ] - [ 0.0009520300000000, 0.0001735100000000, -0.0005088900000000 ] - [ -0.0027509500000000, -0.0016002500000000, 0.0007323400000000 ] - [ 0.0007317700000000, 0.0015473600000000, -0.0002522700000000 ] - [ -0.0027509500000000, 0.0016002500000000, 0.0007323400000000 ] - [ 0.0007317700000000, -0.0015473600000000, -0.0002522700000000 ] - [ 0.0009880300000000, 0.0002108100000000, 0.0007883100000000 ] - [ 0.0009520300000000, -0.0001735100000000, -0.0005088900000000 ]- atom: 105 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017428800000000, 0.0057024300000000, 0.0050209600000000 ] - [ -0.0053575900000000, 0.0009783900000000, -0.0059016600000000 ] - [ -0.0016353900000000, -0.0012584500000000, -0.0007149400000000 ] - [ -0.0002522100000000, -0.0004797700000000, 0.0002477000000000 ] - [ -0.0023297400000000, 0.0001740600000000, -0.0000845100000000 ] - [ -0.0014925900000000, 0.0000763300000000, 0.0014249400000000 ] - [ 0.0015908000000000, -0.0006742500000000, -0.0004895700000000 ] - [ 0.0006075700000000, 0.0015279000000000, -0.0018282700000000 ] - [ 0.0258715000000000, 0.0093953200000000, 0.0110153400000000 ] - [ 0.0025297000000000, -0.0004240600000000, 0.0031904300000000 ] - [ -0.0001250600000000, 0.0000225800000000, 0.0002456500000000 ] - [ 0.0015613500000000, -0.0033595500000000, 0.0011191900000000 ] - [ 0.0013218100000000, -0.0011016100000000, -0.0027157500000000 ] - [ 0.0255195100000000, 0.0109431800000000, -0.0098661000000000 ] - [ 0.0025119500000000, -0.0017538800000000, -0.0002563400000000 ] - [ 0.0005305200000000, 0.0001119300000000, -0.0000080000000000 ] - [ -0.0019511400000000, -0.0009007100000000, 0.0003337000000000 ] - [ -0.0039230200000000, -0.0013620600000000, 0.0029671600000000 ] - [ 0.0019369900000000, 0.0097147000000000, 0.0044191200000000 ] - [ 0.0029674000000000, 0.0005640100000000, 0.0030758500000000 ] - [ -0.0044593800000000, 0.0029645300000000, -0.0009774500000000 ] - [ -0.0019538700000000, 0.0020224100000000, -0.0037731500000000 ] - [ -0.0009360800000000, 0.0004107200000000, 0.0003836200000000 ] - [ -0.0016172500000000, 0.0007714000000000, 0.0002054500000000 ] - [ 0.0007388500000000, 0.0001335800000000, -0.0005747400000000 ] - [ 0.0006050100000000, -0.0000048600000000, -0.0006577900000000 ] - [ -0.0029547600000000, 0.0005451000000000, -0.0023410700000000 ] - [ -0.0056469500000000, 0.0005264700000000, -0.0010210000000000 ] - [ -0.0004055600000000, -0.0003258200000000, -0.0003279400000000 ] - [ -0.0005085000000000, -0.0004149100000000, -0.0002908700000000 ] - [ -0.0057406300000000, 0.0010231200000000, 0.0062642200000000 ] - [ 0.0028131500000000, -0.0012021700000000, -0.0038819700000000 ] - [ 0.0017912100000000, 0.0008721200000000, -0.0027785600000000 ] - [ 0.0153955300000000, 0.0000323800000000, -0.0007561600000000 ] - [ 0.0332458200000000, -0.0162023300000000, 0.0146738900000000 ] - [ 0.0023151400000000, 0.0010867000000000, 0.0024177200000000 ] - [ -0.0004556500000000, 0.0025736900000000, 0.0023070900000000 ] - [ 0.0000105200000000, 0.0007576200000000, 0.0007041200000000 ] - [ -0.0035582300000000, 0.0006223500000000, 0.0023884400000000 ] - [ -0.0035105000000000, -0.0008971300000000, 0.0011086500000000 ] - [ -0.0001470900000000, -0.0002142500000000, -0.0000778700000000 ] - [ -0.0000486900000000, -0.0004764500000000, -0.0004337500000000 ] - [ -0.0003062000000000, -0.0001045300000000, 0.0002839600000000 ] - [ -0.0013262800000000, 0.0002990200000000, 0.0007694500000000 ] - [ 0.0001065500000000, 0.0002061200000000, 0.0000469000000000 ] - [ 0.0001696600000000, 0.0000116900000000, -0.0000163700000000 ] - [ 0.0006126300000000, -0.0046039900000000, 0.0037110900000000 ] - [ 0.0005693800000000, -0.0004817300000000, 0.0008920900000000 ] - [ 0.0006180400000000, -0.0000788500000000, -0.0000512300000000 ] - [ 0.0007034700000000, -0.0001972700000000, -0.0001726200000000 ] - [ 0.0010914500000000, 0.0038449100000000, -0.0020187600000000 ] - [ 0.0005472800000000, -0.0001515900000000, -0.0003729600000000 ] - [ -0.0000198200000000, 0.0002666600000000, 0.0001987500000000 ] - [ -0.0001243600000000, -0.0000606000000000, 0.0000700900000000 ] - [ 0.0006516400000000, 0.0002381200000000, 0.0003830200000000 ] - [ 0.0025809000000000, 0.0027067400000000, 0.0002240500000000 ] - [ -0.0011501400000000, 0.0010361100000000, 0.0003040000000000 ] - [ -0.0002525500000000, 0.0001950000000000, 0.0003886900000000 ] - [ 0.0009032800000000, 0.0003859300000000, 0.0006251600000000 ] - [ 0.0012621300000000, -0.0000535100000000, 0.0003242100000000 ] - [ 0.0003307600000000, -0.0006381600000000, 0.0007018800000000 ] - [ 0.0003432500000000, -0.0004811700000000, 0.0004602300000000 ] - [ -0.0025588000000000, -0.0000618900000000, 0.0016046000000000 ] - [ -0.0013922500000000, 0.0005301000000000, 0.0005818100000000 ] - [ 0.0018354800000000, -0.0019226800000000, 0.0003001500000000 ] - [ -0.0061644700000000, -0.0085832400000000, -0.0016189300000000 ] - [ -0.0003667300000000, 0.0000730400000000, -0.0002933700000000 ] - [ -0.0005155700000000, -0.0000711100000000, -0.0002811800000000 ] - [ -0.0033191900000000, 0.0006070100000000, -0.0016125400000000 ] - [ -0.0027993900000000, 0.0012570800000000, -0.0004404700000000 ] - [ 0.0005504400000000, 0.0001366200000000, -0.0003725700000000 ] - [ 0.0003596700000000, 0.0002122000000000, -0.0002477500000000 ] - [ 0.0004418300000000, -0.0000792000000000, 0.0004972200000000 ] - [ 0.0003017200000000, -0.0002431600000000, 0.0002379600000000 ] - [ 0.0001640500000000, -0.0002508600000000, 0.0000205000000000 ] - [ 0.0006372000000000, -0.0005556100000000, -0.0002202300000000 ] - [ 0.0001762400000000, -0.0002291400000000, 0.0003367300000000 ] - [ -0.0032464800000000, -0.0047165500000000, -0.0031062200000000 ] - [ -0.0007357900000000, -0.0003985600000000, 0.0003363300000000 ] - [ -0.0007918500000000, -0.0003440400000000, 0.0003033700000000 ] - [ 0.0130964900000000, -0.0103511200000000, -0.0118564600000000 ] - [ 0.0086878900000000, 0.0041707000000000, 0.0117273600000000 ] - [ 0.0013071500000000, -0.0000929400000000, -0.0011074300000000 ] - [ 0.0008982800000000, -0.0000018300000000, -0.0006807500000000 ] - [ 0.0073143200000000, 0.0022593300000000, 0.0004968100000000 ] - [ 0.0042259000000000, 0.0018188700000000, -0.0016343400000000 ] - [ -0.0007095300000000, -0.0007272900000000, -0.0014948000000000 ] - [ 0.0002622300000000, -0.0008124800000000, 0.0001751900000000 ] - [ -0.0001211100000000, 0.0001526700000000, -0.0004819800000000 ] - [ -0.0001176000000000, 0.0000860400000000, -0.0002683600000000 ] - [ 0.0032315200000000, -0.0015332900000000, -0.0003701800000000 ] - [ 0.0039188900000000, -0.0009278500000000, 0.0004347100000000 ] - [ 0.0006857500000000, 0.0001880400000000, -0.0004793000000000 ] - [ 0.0006409500000000, 0.0002857600000000, -0.0004535800000000 ] - [ 0.0143292800000000, 0.0131348000000000, -0.0061330500000000 ] - [ 0.0006263200000000, 0.0018760700000000, -0.0009743300000000 ] - [ 0.0116905900000000, 0.0174008500000000, 0.0010495200000000 ] - [ 0.0004727400000000, 0.0013794700000000, -0.0005852900000000 ] - [ -0.0127659900000000, 0.0041488300000000, -0.0008814200000000 ] - [ -0.0099695700000000, 0.0019413200000000, -0.0046714300000000 ] - [ 0.0042238800000000, -0.0010132100000000, 0.0003210900000000 ] - [ 0.0043075300000000, -0.0005692500000000, -0.0005523800000000 ] - [ 0.0082188800000000, -0.0115004500000000, 0.0002520100000000 ] - [ -0.0016523000000000, -0.0039248600000000, -0.0011156900000000 ] - [ -0.1260078300000000, -0.0090676900000000, -0.0142499900000000 ] - [ -0.0049886600000000, -0.0008998200000000, 0.0001076500000000 ] - [ -0.0005725200000000, 0.0010584100000000, 0.0006457300000000 ] - [ -0.0005693500000000, 0.0017997800000000, -0.0007191400000000 ] - [ 0.0107697200000000, -0.0005688000000000, 0.0172915700000000 ] - [ 0.0107797600000000, -0.0032674100000000, -0.0169248200000000 ] - [ -0.0026129800000000, -0.0007273700000000, 0.0009665900000000 ] - [ 0.0001287900000000, 0.0005123200000000, 0.0002664000000000 ] - [ 0.0004270300000000, -0.0011303800000000, 0.0006784800000000 ] - [ -0.0001447300000000, -0.0007721700000000, -0.0006773900000000 ] - [ -0.0025754100000000, 0.0001883300000000, 0.0000939300000000 ] - [ -0.0003949700000000, -0.0002550400000000, 0.0000274200000000 ] - [ 0.0025977300000000, 0.0005045500000000, -0.0002056200000000 ] - [ 0.0010700200000000, -0.0000126000000000, -0.0001708900000000 ] - [ -0.0003372400000000, 0.0021442400000000, -0.0019630700000000 ] - [ -0.0015396700000000, 0.0022647100000000, 0.0015080400000000 ] - [ 0.0002783500000000, -0.0000564800000000, 0.0002669100000000 ] - [ 0.0002781300000000, 0.0002414900000000, 0.0001084500000000 ] - [ 0.0093684300000000, -0.0159235800000000, -0.0002645500000000 ] - [ -0.0001102000000000, -0.0017628100000000, 0.0002458000000000 ] - [ -0.0009000600000000, 0.0000707100000000, 0.0001460900000000 ] - [ -0.0008647100000000, 0.0001429500000000, 0.0002124000000000 ] - [ -0.0116859100000000, -0.0001248800000000, 0.0042814900000000 ] - [ -0.0116806800000000, -0.0019463500000000, 0.0010797900000000 ]- atom: 105 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025941000000000, -0.0056112200000000, -0.0048287800000000 ] - [ 0.0044951200000000, -0.0008411300000000, 0.0061425100000000 ] - [ 0.0024883700000000, 0.0011431400000000, 0.0009388000000000 ] - [ 0.0011035300000000, 0.0003662700000000, -0.0000267400000000 ] - [ 0.0031845200000000, -0.0000705800000000, 0.0002940800000000 ] - [ 0.0023487200000000, 0.0000392200000000, -0.0012090600000000 ] - [ -0.0024431800000000, 0.0005561800000000, 0.0007166600000000 ] - [ -0.0014581000000000, -0.0016585800000000, 0.0020584800000000 ] - [ -0.0246873200000000, -0.0089850900000000, -0.0102546400000000 ] - [ -0.0018679600000000, 0.0002443900000000, -0.0031285200000000 ] - [ -0.0005539500000000, 0.0001601800000000, -0.0001754200000000 ] - [ -0.0022433300000000, 0.0035495100000000, -0.0010500500000000 ] - [ -0.0020042000000000, 0.0009166700000000, 0.0028148000000000 ] - [ -0.0253263000000000, -0.0103422700000000, 0.0091767100000000 ] - [ -0.0018491500000000, 0.0019553600000000, 0.0003191600000000 ] - [ 0.0001355100000000, 0.0000661600000000, 0.0000814900000000 ] - [ 0.0020347200000000, 0.0009072800000000, 0.0000987100000000 ] - [ 0.0040317400000000, 0.0013805000000000, -0.0025555700000000 ] - [ -0.0020746200000000, -0.0097202400000000, -0.0039992700000000 ] - [ -0.0030413900000000, -0.0005647600000000, -0.0026490400000000 ] - [ 0.0053998900000000, -0.0032835200000000, 0.0014355100000000 ] - [ 0.0028732300000000, -0.0023371600000000, 0.0042826200000000 ] - [ 0.0000353400000000, -0.0001152600000000, 0.0000953500000000 ] - [ 0.0007200800000000, -0.0004742000000000, 0.0002784000000000 ] - [ -0.0004157100000000, -0.0005314800000000, 0.0001192200000000 ] - [ -0.0002783400000000, -0.0003940500000000, 0.0002007100000000 ] - [ 0.0026426800000000, -0.0001489900000000, 0.0018921800000000 ] - [ 0.0053006400000000, -0.0001152000000000, 0.0005803700000000 ] - [ 0.0000796800000000, -0.0000713300000000, -0.0001301100000000 ] - [ 0.0001824700000000, 0.0000179800000000, -0.0001682500000000 ] - [ 0.0059564800000000, -0.0007084500000000, -0.0066119800000000 ] - [ -0.0025129500000000, 0.0016076800000000, 0.0034430300000000 ] - [ -0.0018060900000000, -0.0008738900000000, 0.0029327300000000 ] - [ -0.0149791900000000, -0.0003599600000000, 0.0005064700000000 ] - [ -0.0324062000000000, 0.0152477500000000, -0.0137228200000000 ] - [ -0.0023314600000000, -0.0010886100000000, -0.0023014600000000 ] - [ 0.0013596900000000, -0.0022879200000000, -0.0018375800000000 ] - [ 0.0008956500000000, -0.0004621100000000, -0.0002263200000000 ] - [ 0.0026668600000000, -0.0009216600000000, -0.0019171500000000 ] - [ 0.0026178100000000, 0.0005905400000000, -0.0006243900000000 ] - [ -0.0007011700000000, 0.0003323500000000, 0.0003006100000000 ] - [ -0.0007994200000000, 0.0005970000000000, 0.0006587700000000 ] - [ 0.0011563900000000, -0.0000130700000000, -0.0000635200000000 ] - [ 0.0021842700000000, -0.0004154700000000, -0.0005515100000000 ] - [ 0.0007407900000000, -0.0000892400000000, 0.0001759400000000 ] - [ 0.0006785700000000, 0.0001049100000000, 0.0002375600000000 ] - [ -0.0014637200000000, 0.0045128800000000, -0.0035095000000000 ] - [ -0.0014151900000000, 0.0003665500000000, -0.0006701000000000 ] - [ 0.0000541900000000, -0.0001007800000000, 0.0001215300000000 ] - [ -0.0000315600000000, 0.0000170000000000, 0.0002416800000000 ] - [ -0.0017788800000000, -0.0036958500000000, 0.0020932000000000 ] - [ -0.0012321900000000, 0.0003298800000000, 0.0004427200000000 ] - [ -0.0006553300000000, -0.0004501000000000, -0.0001311300000000 ] - [ -0.0005508100000000, -0.0001198200000000, -0.0000016500000000 ] - [ 0.0000137800000000, -0.0000574700000000, -0.0003168100000000 ] - [ -0.0019242400000000, -0.0025465800000000, -0.0001525000000000 ] - [ 0.0012186400000000, -0.0010419700000000, 0.0001267100000000 ] - [ 0.0003170400000000, -0.0001961100000000, 0.0000416800000000 ] - [ -0.0009699600000000, -0.0003851500000000, -0.0001965500000000 ] - [ -0.0013327500000000, 0.0000562700000000, 0.0001033300000000 ] - [ 0.0005734900000000, 0.0003424000000000, -0.0002225000000000 ] - [ 0.0005616400000000, 0.0001839900000000, 0.0000210700000000 ] - [ 0.0016700300000000, 0.0003618700000000, -0.0011338700000000 ] - [ 0.0004942300000000, -0.0002295500000000, -0.0000992000000000 ] - [ -0.0015114400000000, 0.0015322000000000, -0.0007676000000000 ] - [ 0.0064683800000000, 0.0082289100000000, 0.0011574500000000 ] - [ 0.0000389700000000, 0.0003247000000000, -0.0001663800000000 ] - [ 0.0001891500000000, 0.0004697600000000, -0.0001781900000000 ] - [ 0.0030290800000000, -0.0010113000000000, 0.0011603500000000 ] - [ 0.0024909100000000, -0.0016589500000000, -0.0000164000000000 ] - [ -0.0002240600000000, 0.0002612700000000, -0.0000856700000000 ] - [ -0.0000331700000000, 0.0001863000000000, -0.0002118500000000 ] - [ -0.0004429200000000, 0.0000825700000000, -0.0003678000000000 ] - [ -0.0003036100000000, 0.0002439500000000, -0.0001092200000000 ] - [ -0.0001655400000000, 0.0002523600000000, 0.0001101800000000 ] - [ -0.0006389300000000, 0.0005585900000000, 0.0003494900000000 ] - [ 0.0007305400000000, 0.0005300400000000, 0.0001460100000000 ] - [ 0.0041638100000000, 0.0050384200000000, 0.0036043600000000 ] - [ -0.0001660000000000, 0.0001010900000000, 0.0001454100000000 ] - [ -0.0001099900000000, 0.0000459700000000, 0.0001789700000000 ] - [ -0.0135987900000000, 0.0103547500000000, 0.0111614100000000 ] - [ -0.0091320000000000, -0.0042468900000000, -0.0126988100000000 ] - [ -0.0009433600000000, 0.0001180600000000, 0.0002632800000000 ] - [ -0.0005359100000000, 0.0000243000000000, -0.0001627500000000 ] - [ -0.0069532000000000, -0.0022831500000000, -0.0013326300000000 ] - [ -0.0038792500000000, -0.0018534300000000, 0.0007940900000000 ] - [ 0.0003464800000000, 0.0007543500000000, 0.0006498000000000 ] - [ -0.0006341600000000, 0.0008414500000000, -0.0010249100000000 ] - [ -0.0002466600000000, -0.0001767700000000, -0.0003634500000000 ] - [ -0.0002512000000000, -0.0001096500000000, -0.0005781100000000 ] - [ -0.0028809700000000, 0.0015708100000000, -0.0004748000000000 ] - [ -0.0035719600000000, 0.0009481800000000, -0.0012911200000000 ] - [ -0.0003207000000000, -0.0002119700000000, -0.0003661600000000 ] - [ -0.0002756600000000, -0.0003096800000000, -0.0003913500000000 ] - [ -0.0148187600000000, -0.0132256200000000, 0.0053301100000000 ] - [ -0.0010044300000000, -0.0018608300000000, 0.0001287000000000 ] - [ -0.0122956400000000, -0.0173276800000000, -0.0011595500000000 ] - [ -0.0010965700000000, -0.0013907200000000, 0.0004836500000000 ] - [ 0.0134629500000000, -0.0042171500000000, 0.0007360800000000 ] - [ 0.0106394700000000, -0.0019673300000000, 0.0046019000000000 ] - [ -0.0033447600000000, 0.0010268400000000, -0.0004982700000000 ] - [ -0.0034319600000000, 0.0005819500000000, 0.0003636200000000 ] - [ -0.0091645200000000, 0.0116271500000000, -0.0004182800000000 ] - [ 0.0007531700000000, 0.0039488400000000, 0.0009298200000000 ] - [ 0.1254300100000000, 0.0091286400000000, 0.0141156100000000 ] - [ 0.0067785500000000, 0.0009892000000000, 0.0002796900000000 ] - [ -0.0011820900000000, -0.0011533800000000, -0.0002562700000000 ] - [ -0.0011788400000000, -0.0018933100000000, 0.0011177600000000 ] - [ -0.0125323200000000, 0.0006733800000000, -0.0168481500000000 ] - [ -0.0125222200000000, 0.0033431400000000, 0.0172377500000000 ] - [ 0.0043761300000000, 0.0006361600000000, -0.0005677900000000 ] - [ 0.0016272900000000, -0.0005994100000000, 0.0001259800000000 ] - [ -0.0010518600000000, 0.0011389200000000, -0.0007842200000000 ] - [ -0.0004772600000000, 0.0007784100000000, 0.0005840200000000 ] - [ 0.0032160600000000, -0.0001847700000000, -0.0001899900000000 ] - [ 0.0010204600000000, 0.0002548600000000, -0.0001258400000000 ] - [ -0.0017061800000000, -0.0005079400000000, 0.0000186400000000 ] - [ -0.0001720800000000, 0.0000119100000000, -0.0000180800000000 ] - [ -0.0005682000000000, -0.0021575500000000, 0.0017858800000000 ] - [ 0.0006421400000000, -0.0022803500000000, -0.0017048400000000 ] - [ 0.0014760600000000, 0.0001415800000000, 0.0001254300000000 ] - [ 0.0014758100000000, -0.0001573700000000, 0.0002873800000000 ] - [ -0.0111217800000000, 0.0157843100000000, 0.0006873300000000 ] - [ -0.0016456300000000, 0.0016910000000000, 0.0001472600000000 ] - [ -0.0008511700000000, 0.0000145900000000, 0.0002500400000000 ] - [ -0.0008858600000000, -0.0000578600000000, 0.0001815900000000 ] - [ 0.0135119700000000, 0.0000602200000000, -0.0039229600000000 ] - [ 0.0135171700000000, 0.0018988500000000, -0.0006644400000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011096500000000, 0.0044449700000000, 0.0016322800000000 ] - [ 0.0028032100000000, 0.0061415600000000, 0.0029733500000000 ] - [ -0.0013396700000000, -0.0013709200000000, -0.0008107800000000 ] - [ -0.0000503800000000, -0.0006526500000000, 0.0004706000000000 ] - [ -0.0009649200000000, 0.0022825600000000, 0.0001086700000000 ] - [ 0.0003396200000000, 0.0015262500000000, 0.0005082100000000 ] - [ 0.0013556200000000, -0.0011940600000000, -0.0013183900000000 ] - [ 0.0008554200000000, -0.0021868300000000, 0.0013407100000000 ] - [ 0.0072473800000000, 0.0184846700000000, 0.0066395800000000 ] - [ -0.0005445200000000, 0.0030245100000000, 0.0032693200000000 ] - [ -0.0020013900000000, -0.0013434600000000, -0.0013222600000000 ] - [ 0.0000134000000000, -0.0035210400000000, 0.0017037900000000 ] - [ -0.0030019700000000, 0.0036636300000000, -0.0029254100000000 ] - [ 0.0087323600000000, 0.0186364300000000, -0.0050095200000000 ] - [ -0.0007836700000000, -0.0039960600000000, -0.0002892600000000 ] - [ -0.0009618000000000, -0.0015102500000000, 0.0016213000000000 ] - [ -0.0008359500000000, 0.0011860100000000, 0.0000673300000000 ] - [ -0.0040846500000000, 0.0002076600000000, 0.0045776800000000 ] - [ 0.0095894900000000, -0.0096586900000000, -0.0030200800000000 ] - [ 0.0018459200000000, 0.0009419700000000, 0.0033220300000000 ] - [ 0.0003069600000000, 0.0046062900000000, -0.0030882400000000 ] - [ 0.0009094200000000, 0.0020569500000000, 0.0002254800000000 ] - [ -0.0001317700000000, 0.0000040700000000, 0.0000419400000000 ] - [ 0.0000710100000000, -0.0008475900000000, 0.0004800300000000 ] - [ -0.0000574800000000, -0.0021591100000000, -0.0003998400000000 ] - [ -0.0003732600000000, -0.0015508100000000, 0.0002171800000000 ] - [ -0.0003252400000000, 0.0011674900000000, -0.0007607400000000 ] - [ 0.0017995900000000, 0.0030222900000000, -0.0000687200000000 ] - [ -0.0002842100000000, -0.0011854600000000, -0.0004943900000000 ] - [ 0.0004570400000000, -0.0015027900000000, -0.0000112100000000 ] - [ -0.0041524100000000, 0.0079720000000000, 0.0022077200000000 ] - [ -0.0020932200000000, 0.0033207100000000, -0.0000930200000000 ] - [ 0.0021206000000000, 0.0035135100000000, 0.0035262800000000 ] - [ 0.0014454200000000, 0.0112448200000000, -0.0035902600000000 ] - [ -0.0120695900000000, 0.0264643800000000, -0.0105728700000000 ] - [ 0.0017364500000000, 0.0037255800000000, -0.0023348900000000 ] - [ 0.0019317800000000, -0.0016865600000000, -0.0011136500000000 ] - [ 0.0006244200000000, 0.0000486600000000, 0.0009311100000000 ] - [ -0.0011081200000000, 0.0015936500000000, 0.0003811500000000 ] - [ 0.0006674800000000, 0.0025960700000000, -0.0005427000000000 ] - [ -0.0009884500000000, -0.0019009600000000, -0.0002927200000000 ] - [ -0.0005277200000000, -0.0017140900000000, -0.0006721000000000 ] - [ 0.0002559100000000, -0.0005656300000000, 0.0006510000000000 ] - [ 0.0017843700000000, -0.0001004300000000, -0.0012900300000000 ] - [ 0.0009013700000000, -0.0013356000000000, -0.0001085900000000 ] - [ 0.0007086600000000, -0.0015081100000000, -0.0004114000000000 ] - [ -0.0006567700000000, -0.0038958000000000, 0.0028029500000000 ] - [ -0.0013727300000000, -0.0004287700000000, -0.0006665400000000 ] - [ 0.0004358600000000, -0.0019961600000000, -0.0002389400000000 ] - [ 0.0011644700000000, -0.0027758300000000, -0.0007782600000000 ] - [ -0.0000490600000000, -0.0042880300000000, 0.0015217300000000 ] - [ 0.0017742800000000, -0.0015168500000000, -0.0013474800000000 ] - [ -0.0003873600000000, -0.0026963700000000, -0.0000840400000000 ] - [ -0.0006460300000000, -0.0019332300000000, -0.0003297500000000 ] - [ 0.0019919000000000, -0.0012193200000000, 0.0020130700000000 ] - [ -0.0003800800000000, -0.0035579800000000, -0.0007091500000000 ] - [ 0.0005315400000000, -0.0019798700000000, 0.0003928800000000 ] - [ 0.0006067500000000, -0.0007182000000000, -0.0003426700000000 ] - [ -0.0001883400000000, -0.0017643800000000, 0.0006557000000000 ] - [ -0.0005654400000000, -0.0019931800000000, -0.0004507900000000 ] - [ 0.0004370900000000, -0.0018671600000000, 0.0012526000000000 ] - [ 0.0005573400000000, -0.0018657800000000, 0.0010124400000000 ] - [ -0.0017685200000000, -0.0005018300000000, 0.0010581000000000 ] - [ -0.0009859000000000, 0.0003307400000000, -0.0000970400000000 ] - [ -0.0008736700000000, 0.0012111000000000, 0.0018305900000000 ] - [ -0.0086066300000000, 0.0010357000000000, 0.0000342200000000 ] - [ -0.0009376900000000, -0.0011645600000000, -0.0005281600000000 ] - [ -0.0009851000000000, -0.0011027200000000, -0.0004469500000000 ] - [ 0.0015785200000000, 0.0017940400000000, 0.0018649900000000 ] - [ -0.0014320500000000, 0.0022066600000000, -0.0006134500000000 ] - [ 0.0008224100000000, -0.0012267400000000, -0.0007333200000000 ] - [ 0.0013132100000000, -0.0015729800000000, -0.0004680800000000 ] - [ -0.0011787700000000, -0.0030410800000000, -0.0005693600000000 ] - [ -0.0000565400000000, -0.0019957100000000, 0.0001745000000000 ] - [ 0.0004506000000000, -0.0019086900000000, -0.0000597700000000 ] - [ -0.0001836400000000, -0.0029643100000000, 0.0007819900000000 ] - [ 0.0003522400000000, -0.0000262200000000, 0.0002640200000000 ] - [ -0.0028458200000000, -0.0034919500000000, -0.0022774000000000 ] - [ -0.0005682300000000, -0.0016999700000000, 0.0009066900000000 ] - [ -0.0007289800000000, -0.0014765400000000, 0.0007674600000000 ] - [ 0.0052288400000000, -0.0089847300000000, -0.0026591600000000 ] - [ 0.0010220500000000, -0.0097577300000000, -0.0022164000000000 ] - [ -0.0008557100000000, 0.0018474300000000, -0.0009171700000000 ] - [ -0.0002022400000000, 0.0011440500000000, -0.0006803500000000 ] - [ -0.0010095300000000, -0.0036061000000000, -0.0005400100000000 ] - [ -0.0003268200000000, -0.0011884800000000, -0.0015985200000000 ] - [ 0.0001669200000000, 0.0020942000000000, 0.0002563800000000 ] - [ -0.0003528700000000, 0.0022080000000000, -0.0018215500000000 ] - [ -0.0012256600000000, 0.0025600800000000, 0.0000309000000000 ] - [ -0.0010336600000000, 0.0021295600000000, 0.0000595100000000 ] - [ 0.0010315300000000, -0.0005593300000000, -0.0013989800000000 ] - [ 0.0014585600000000, -0.0020551700000000, 0.0014349600000000 ] - [ 0.0011071400000000, 0.0019693200000000, -0.0000861900000000 ] - [ 0.0009658500000000, 0.0019942000000000, -0.0001483700000000 ] - [ 0.0131467900000000, 0.0084848900000000, -0.0067010800000000 ] - [ 0.0005264000000000, -0.0006435900000000, -0.0004225200000000 ] - [ 0.0166208900000000, 0.0152717700000000, -0.0014802500000000 ] - [ 0.0010296600000000, -0.0008655400000000, -0.0002905700000000 ] - [ -0.0009127000000000, 0.0105107400000000, 0.0184964100000000 ] - [ -0.0018772700000000, 0.0061510600000000, -0.0139240500000000 ] - [ 0.0009930400000000, -0.0019116500000000, 0.0010330700000000 ] - [ 0.0019443500000000, -0.0015036100000000, -0.0014037300000000 ] - [ -0.0145480300000000, 0.0005848500000000, -0.0027618200000000 ] - [ -0.0021307800000000, -0.0022653500000000, -0.0006678200000000 ] - [ -0.0094032700000000, -0.1014738800000000, 0.0166729900000000 ] - [ -0.0000735300000000, -0.0062070200000000, -0.0003466300000000 ] - [ 0.0009747800000000, 0.0034494400000000, 0.0018568900000000 ] - [ 0.0002338000000000, 0.0034502500000000, -0.0011463800000000 ] - [ 0.0024149100000000, -0.0216880900000000, -0.0004832700000000 ] - [ -0.0002638700000000, -0.0217086100000000, -0.0027291100000000 ] - [ 0.0015640900000000, 0.0077185700000000, -0.0007661700000000 ] - [ 0.0003176800000000, 0.0027593200000000, 0.0003591500000000 ] - [ -0.0013094900000000, 0.0031921100000000, -0.0013964000000000 ] - [ -0.0013378200000000, 0.0028867800000000, 0.0011928600000000 ] - [ 0.0002828600000000, 0.0054366000000000, 0.0000897500000000 ] - [ 0.0003195900000000, 0.0023478200000000, -0.0002188100000000 ] - [ 0.0004530600000000, 0.0025417300000000, 0.0001578800000000 ] - [ 0.0001800500000000, 0.0015022700000000, -0.0002243400000000 ] - [ 0.0007488800000000, 0.0034111600000000, -0.0016445700000000 ] - [ 0.0000653000000000, 0.0034349400000000, 0.0014905000000000 ] - [ 0.0010747500000000, 0.0038462400000000, 0.0004507100000000 ] - [ 0.0007751400000000, 0.0038451000000000, 0.0002154200000000 ] - [ -0.0166565100000000, 0.0148839200000000, 0.0018165700000000 ] - [ -0.0026019300000000, -0.0015019200000000, -0.0001416900000000 ] - [ -0.0009017800000000, 0.0040240900000000, 0.0002372300000000 ] - [ -0.0009746700000000, 0.0029560900000000, 0.0001928500000000 ] - [ 0.0028014900000000, 0.0085021800000000, -0.0149604500000000 ] - [ 0.0009987000000000, 0.0084883900000000, 0.0147838700000000 ]- atom: 105 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019429100000000, -0.0042995800000000, -0.0013969800000000 ] - [ -0.0037262900000000, -0.0059530700000000, -0.0027997200000000 ] - [ 0.0021842500000000, 0.0012572400000000, 0.0010286100000000 ] - [ 0.0008964900000000, 0.0005393200000000, -0.0002490000000000 ] - [ 0.0018104500000000, -0.0021632000000000, 0.0001104400000000 ] - [ 0.0004994300000000, -0.0014071300000000, -0.0002796300000000 ] - [ -0.0022047800000000, 0.0010851100000000, 0.0015326200000000 ] - [ -0.0016953000000000, 0.0020642700000000, -0.0011099500000000 ] - [ -0.0060162500000000, -0.0181056600000000, -0.0058789300000000 ] - [ 0.0012141500000000, -0.0031965300000000, -0.0031983600000000 ] - [ 0.0013171500000000, 0.0015187700000000, 0.0013836000000000 ] - [ -0.0007021700000000, 0.0037029800000000, -0.0016264400000000 ] - [ 0.0023183900000000, -0.0038339800000000, 0.0030013600000000 ] - [ -0.0088411300000000, -0.0184043000000000, 0.0045924100000000 ] - [ 0.0014411500000000, 0.0041834500000000, 0.0003443900000000 ] - [ 0.0016297800000000, 0.0016893000000000, -0.0015464600000000 ] - [ 0.0009033800000000, -0.0011797500000000, 0.0003699900000000 ] - [ 0.0041549700000000, -0.0002008400000000, -0.0041469600000000 ] - [ -0.0095345300000000, 0.0096631000000000, 0.0033992400000000 ] - [ -0.0018977800000000, -0.0009365100000000, -0.0028785700000000 ] - [ 0.0005912400000000, -0.0048643800000000, 0.0035382600000000 ] - [ -0.0000137300000000, -0.0023578700000000, 0.0002461800000000 ] - [ -0.0007711400000000, 0.0003002000000000, 0.0004412700000000 ] - [ -0.0009691100000000, 0.0011434200000000, 0.0000052800000000 ] - [ 0.0003865100000000, 0.0017567000000000, -0.0000616000000000 ] - [ 0.0007027100000000, 0.0011534100000000, -0.0006762400000000 ] - [ -0.0000089800000000, -0.0007707100000000, 0.0002971900000000 ] - [ -0.0021246500000000, -0.0026259300000000, -0.0003928700000000 ] - [ -0.0000470200000000, 0.0007888300000000, 0.0000323900000000 ] - [ -0.0007840900000000, 0.0011053100000000, -0.0004488100000000 ] - [ 0.0043486400000000, -0.0076520000000000, -0.0025395000000000 ] - [ 0.0024187600000000, -0.0029352400000000, -0.0003693300000000 ] - [ -0.0021297900000000, -0.0035198700000000, -0.0033813300000000 ] - [ -0.0011530800000000, -0.0116358100000000, 0.0033828800000000 ] - [ 0.0129611700000000, -0.0272867400000000, 0.0115361000000000 ] - [ -0.0017401800000000, -0.0037272500000000, 0.0024661200000000 ] - [ -0.0010135800000000, 0.0019804900000000, 0.0015925800000000 ] - [ 0.0002807900000000, 0.0002576000000000, -0.0004436500000000 ] - [ 0.0001879200000000, -0.0018844800000000, 0.0001118700000000 ] - [ -0.0015678400000000, -0.0028841700000000, 0.0010247300000000 ] - [ 0.0001436300000000, 0.0020181400000000, 0.0005133200000000 ] - [ -0.0003180800000000, 0.0018306900000000, 0.0008947800000000 ] - [ 0.0005894000000000, 0.0004430400000000, -0.0004288100000000 ] - [ -0.0009384900000000, -0.0000206600000000, 0.0015135900000000 ] - [ -0.0000569200000000, 0.0014523500000000, 0.0003299400000000 ] - [ 0.0001369400000000, 0.0016244400000000, 0.0006319900000000 ] - [ -0.0001848700000000, 0.0037952700000000, -0.0026000700000000 ] - [ 0.0005287400000000, 0.0003027300000000, 0.0008955400000000 ] - [ 0.0002381100000000, 0.0018141500000000, 0.0003071600000000 ] - [ -0.0004922000000000, 0.0025971300000000, 0.0008486600000000 ] - [ -0.0006329200000000, 0.0044410800000000, -0.0014632500000000 ] - [ -0.0024583500000000, 0.0016973700000000, 0.0014234000000000 ] - [ -0.0002883700000000, 0.0025120000000000, 0.0001499900000000 ] - [ -0.0000275000000000, 0.0017522100000000, 0.0003998400000000 ] - [ -0.0013212600000000, 0.0013957700000000, -0.0019432900000000 ] - [ 0.0010335400000000, 0.0037380500000000, 0.0007957900000000 ] - [ -0.0004685200000000, 0.0019775000000000, 0.0000375800000000 ] - [ -0.0005471200000000, 0.0007160400000000, 0.0007782200000000 ] - [ 0.0001247600000000, 0.0017626100000000, -0.0002266000000000 ] - [ 0.0005035400000000, 0.0019948900000000, 0.0008846300000000 ] - [ 0.0004668400000000, 0.0015703100000000, -0.0007734000000000 ] - [ 0.0003478900000000, 0.0015650600000000, -0.0005284400000000 ] - [ 0.0008757500000000, 0.0007986900000000, -0.0005865400000000 ] - [ 0.0000826200000000, -0.0000354000000000, 0.0005782000000000 ] - [ 0.0012026000000000, -0.0016187700000000, -0.0022812500000000 ] - [ 0.0088925900000000, -0.0016361800000000, -0.0005626900000000 ] - [ 0.0006067200000000, 0.0015606600000000, 0.0000667400000000 ] - [ 0.0006556600000000, 0.0014993600000000, -0.0000123100000000 ] - [ -0.0018958300000000, -0.0021950400000000, -0.0023261800000000 ] - [ 0.0011082900000000, -0.0026025300000000, 0.0001532900000000 ] - [ -0.0004932800000000, 0.0016233300000000, 0.0002732400000000 ] - [ -0.0009818800000000, 0.0019683900000000, 0.0000086900000000 ] - [ 0.0011744800000000, 0.0030385000000000, 0.0006956400000000 ] - [ 0.0000568600000000, 0.0019946200000000, -0.0000435300000000 ] - [ -0.0004503300000000, 0.0019080200000000, 0.0001890600000000 ] - [ 0.0001804400000000, 0.0029617100000000, -0.0006486600000000 ] - [ 0.0005506900000000, 0.0003177200000000, 0.0002136700000000 ] - [ 0.0037580900000000, 0.0037928400000000, 0.0027596100000000 ] - [ -0.0003345300000000, 0.0014010700000000, -0.0004250500000000 ] - [ -0.0001746600000000, 0.0011759200000000, -0.0002837200000000 ] - [ -0.0055402600000000, 0.0088699300000000, 0.0017856400000000 ] - [ -0.0013523600000000, 0.0097774000000000, 0.0014045100000000 ] - [ 0.0012197800000000, -0.0018225800000000, 0.0000735400000000 ] - [ 0.0005718100000000, -0.0011245500000000, -0.0001650400000000 ] - [ 0.0013788400000000, 0.0035795900000000, -0.0002978600000000 ] - [ 0.0007080000000000, 0.0011696100000000, 0.0007448600000000 ] - [ -0.0005387400000000, -0.0020648600000000, -0.0010891400000000 ] - [ -0.0000215400000000, -0.0021825600000000, 0.0009697100000000 ] - [ 0.0008548200000000, -0.0025824600000000, -0.0008760000000000 ] - [ 0.0006647800000000, -0.0021522400000000, -0.0009043800000000 ] - [ -0.0006661400000000, 0.0005953300000000, 0.0005592900000000 ] - [ -0.0010964400000000, 0.0020845300000000, -0.0022841300000000 ] - [ -0.0007391900000000, -0.0019926900000000, -0.0007577500000000 ] - [ -0.0005972700000000, -0.0020168800000000, -0.0006975200000000 ] - [ -0.0136397200000000, -0.0085133800000000, 0.0059238900000000 ] - [ -0.0008881800000000, 0.0006803000000000, -0.0004320200000000 ] - [ -0.0170936700000000, -0.0152147600000000, 0.0013886500000000 ] - [ -0.0016435600000000, 0.0008558600000000, 0.0001873700000000 ] - [ 0.0016329200000000, -0.0105057500000000, -0.0184156800000000 ] - [ 0.0024995200000000, -0.0061460400000000, 0.0137516700000000 ] - [ -0.0000913900000000, 0.0018977400000000, -0.0012134600000000 ] - [ -0.0010406100000000, 0.0014971400000000, 0.0012111400000000 ] - [ 0.0134994500000000, -0.0006193900000000, 0.0025150800000000 ] - [ 0.0012235000000000, 0.0022452200000000, 0.0004744000000000 ] - [ 0.0087913900000000, 0.1020961700000000, -0.0170110900000000 ] - [ 0.0018157400000000, 0.0062868400000000, 0.0007300800000000 ] - [ -0.0027186700000000, -0.0035358700000000, -0.0014590700000000 ] - [ -0.0019781600000000, -0.0035350500000000, 0.0015369700000000 ] - [ -0.0041960300000000, 0.0217897400000000, 0.0008371100000000 ] - [ -0.0015063000000000, 0.0217691100000000, 0.0031452700000000 ] - [ 0.0002003900000000, -0.0077686800000000, 0.0011580400000000 ] - [ 0.0014295000000000, -0.0028455400000000, 0.0000350700000000 ] - [ 0.0006885100000000, -0.0031861800000000, 0.0012964700000000 ] - [ 0.0007230000000000, -0.0028853100000000, -0.0012968700000000 ] - [ 0.0003440800000000, -0.0054533400000000, -0.0001831400000000 ] - [ 0.0002991600000000, -0.0023437100000000, 0.0001199100000000 ] - [ 0.0004466200000000, -0.0025398100000000, -0.0003461700000000 ] - [ 0.0007241200000000, -0.0014966300000000, 0.0000353100000000 ] - [ -0.0016566500000000, -0.0034138900000000, 0.0014695900000000 ] - [ -0.0009696600000000, -0.0034363500000000, -0.0016878100000000 ] - [ 0.0006761000000000, -0.0037571300000000, -0.0000546700000000 ] - [ 0.0009734400000000, -0.0037582100000000, 0.0001768400000000 ] - [ 0.0150513000000000, -0.0150301000000000, -0.0014034800000000 ] - [ 0.0008516700000000, 0.0014278500000000, 0.0005317500000000 ] - [ -0.0008460600000000, -0.0039359400000000, 0.0001589900000000 ] - [ -0.0007741200000000, -0.0028690300000000, 0.0002006100000000 ] - [ -0.0010437900000000, -0.0085885300000000, 0.0154395100000000 ] - [ 0.0008139400000000, -0.0086025200000000, -0.0145079400000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010010300000000, -0.0042457600000000, -0.0049399200000000 ] - [ -0.0062102400000000, 0.0010205000000000, 0.0002064000000000 ] - [ 0.0016383300000000, 0.0004699500000000, 0.0009618300000000 ] - [ 0.0004047900000000, 0.0002191000000000, -0.0005530600000000 ] - [ -0.0003614200000000, 0.0003517700000000, 0.0017833500000000 ] - [ 0.0021479200000000, -0.0001007400000000, -0.0022146700000000 ] - [ 0.0015011700000000, -0.0014305600000000, -0.0010499300000000 ] - [ -0.0013322400000000, 0.0004660700000000, 0.0014604900000000 ] - [ 0.0113836300000000, 0.0093868900000000, 0.0236797500000000 ] - [ -0.0008290500000000, 0.0006095000000000, -0.0055997600000000 ] - [ -0.0015573500000000, -0.0009982300000000, -0.0015906300000000 ] - [ 0.0003811500000000, 0.0030228000000000, 0.0012900100000000 ] - [ 0.0007515400000000, -0.0008698200000000, -0.0056661000000000 ] - [ -0.0063766700000000, -0.0031747100000000, 0.0158986700000000 ] - [ -0.0021706600000000, -0.0035988700000000, 0.0027726400000000 ] - [ 0.0022782300000000, 0.0019578300000000, -0.0022033900000000 ] - [ -0.0004440600000000, -0.0012567700000000, -0.0009713800000000 ] - [ 0.0020461400000000, 0.0028696200000000, 0.0018063500000000 ] - [ 0.0028609400000000, -0.0029043400000000, 0.0062686700000000 ] - [ -0.0022509300000000, -0.0000105600000000, -0.0040511600000000 ] - [ 0.0041211600000000, -0.0039639600000000, 0.0036726200000000 ] - [ -0.0013888100000000, 0.0014542200000000, -0.0033228900000000 ] - [ -0.0004969000000000, -0.0001672700000000, -0.0001637600000000 ] - [ -0.0000733400000000, 0.0002005600000000, 0.0005103400000000 ] - [ -0.0000919900000000, -0.0004345300000000, 0.0000666700000000 ] - [ 0.0002743200000000, -0.0001751000000000, -0.0003645500000000 ] - [ -0.0026699500000000, 0.0009815600000000, -0.0036163500000000 ] - [ 0.0026244200000000, -0.0005546700000000, 0.0022666100000000 ] - [ -0.0004251800000000, -0.0003329100000000, -0.0005895600000000 ] - [ -0.0000098000000000, -0.0000223300000000, 0.0000031700000000 ] - [ 0.0051968200000000, -0.0019136000000000, 0.0062573200000000 ] - [ -0.0011238300000000, -0.0006603800000000, -0.0042387800000000 ] - [ 0.0005650900000000, 0.0010714400000000, -0.0055243200000000 ] - [ 0.0043821800000000, -0.0072084100000000, 0.0030754000000000 ] - [ 0.0121537100000000, -0.0116745200000000, 0.0245735400000000 ] - [ -0.0012170700000000, -0.0004670200000000, -0.0060133300000000 ] - [ 0.0008045100000000, 0.0007154900000000, 0.0012710100000000 ] - [ 0.0004449100000000, -0.0001560900000000, -0.0005413300000000 ] - [ 0.0013446800000000, -0.0011014900000000, -0.0018370000000000 ] - [ -0.0010144500000000, 0.0000633500000000, 0.0016648400000000 ] - [ -0.0005295900000000, -0.0000312000000000, 0.0003222700000000 ] - [ -0.0004160100000000, 0.0000123000000000, -0.0000866000000000 ] - [ 0.0006892200000000, 0.0005433200000000, -0.0004475900000000 ] - [ -0.0009183400000000, -0.0004089400000000, 0.0015156200000000 ] - [ 0.0002147500000000, 0.0001301200000000, -0.0001169500000000 ] - [ 0.0005348800000000, 0.0000590600000000, 0.0003099200000000 ] - [ 0.0004242500000000, -0.0007804900000000, 0.0026798800000000 ] - [ -0.0018065900000000, 0.0001380400000000, -0.0017728700000000 ] - [ 0.0003883700000000, 0.0001158600000000, -0.0002328400000000 ] - [ 0.0004581000000000, -0.0005878200000000, 0.0001644400000000 ] - [ -0.0030064100000000, 0.0037392700000000, 0.0017213600000000 ] - [ 0.0017528300000000, -0.0015428100000000, -0.0019845500000000 ] - [ -0.0000663500000000, 0.0002766200000000, 0.0004535900000000 ] - [ -0.0004875500000000, -0.0003186700000000, -0.0003024300000000 ] - [ -0.0018530000000000, 0.0019616300000000, -0.0027014900000000 ] - [ 0.0021343700000000, -0.0035879900000000, 0.0029433700000000 ] - [ -0.0005015800000000, 0.0002664600000000, 0.0005976700000000 ] - [ 0.0004244000000000, -0.0001016200000000, -0.0003874400000000 ] - [ 0.0004198000000000, 0.0010254500000000, -0.0000670700000000 ] - [ -0.0002804400000000, -0.0012234500000000, 0.0006811000000000 ] - [ 0.0005005000000000, -0.0001693200000000, 0.0001874800000000 ] - [ 0.0003903200000000, -0.0003147000000000, 0.0004154900000000 ] - [ -0.0012694000000000, 0.0005385600000000, 0.0009120200000000 ] - [ -0.0000194900000000, -0.0003378300000000, -0.0001886900000000 ] - [ 0.0016600100000000, 0.0002359600000000, -0.0038786400000000 ] - [ -0.0054707800000000, -0.0022516900000000, 0.0063646800000000 ] - [ -0.0002853800000000, 0.0000753800000000, -0.0000557900000000 ] - [ -0.0000274100000000, 0.0003668100000000, -0.0003723600000000 ] - [ -0.0016452600000000, 0.0016323400000000, 0.0008744300000000 ] - [ 0.0018573200000000, -0.0018931400000000, -0.0012428300000000 ] - [ 0.0002247800000000, 0.0002406100000000, -0.0003932300000000 ] - [ 0.0002337200000000, 0.0000227200000000, -0.0001228400000000 ] - [ -0.0001381100000000, -0.0006874700000000, 0.0003196100000000 ] - [ -0.0001743900000000, 0.0003187800000000, -0.0003275400000000 ] - [ 0.0002300800000000, -0.0002055300000000, -0.0002916200000000 ] - [ -0.0004808800000000, 0.0003320600000000, 0.0005546900000000 ] - [ 0.0004859200000000, 0.0003178100000000, -0.0004404200000000 ] - [ -0.0011079700000000, -0.0001952100000000, 0.0010833900000000 ] - [ -0.0005283500000000, -0.0002325700000000, 0.0003856600000000 ] - [ -0.0004169300000000, -0.0000823800000000, 0.0000965500000000 ] - [ -0.0137698500000000, 0.0094108300000000, 0.0089983700000000 ] - [ 0.0089786700000000, 0.0025377500000000, 0.0062810800000000 ] - [ 0.0001824500000000, 0.0000544400000000, -0.0005728400000000 ] - [ -0.0000323500000000, -0.0001523100000000, 0.0001550200000000 ] - [ -0.0009901600000000, -0.0013092000000000, -0.0038418600000000 ] - [ 0.0001685800000000, 0.0010759800000000, 0.0031523700000000 ] - [ -0.0005452600000000, 0.0006860400000000, -0.0009676100000000 ] - [ -0.0001259900000000, -0.0002919000000000, -0.0001306100000000 ] - [ -0.0002858500000000, 0.0001251700000000, -0.0005832500000000 ] - [ -0.0002176100000000, 0.0000555000000000, -0.0001851000000000 ] - [ 0.0008905300000000, -0.0011602600000000, -0.0000564400000000 ] - [ -0.0006212200000000, 0.0015158700000000, -0.0012150100000000 ] - [ 0.0002512500000000, 0.0000332900000000, -0.0005169100000000 ] - [ 0.0001311200000000, -0.0000980000000000, -0.0004030900000000 ] - [ 0.0029465000000000, -0.0001239800000000, -0.0090675900000000 ] - [ -0.0008103000000000, -0.0012537900000000, 0.0027126500000000 ] - [ -0.0024800600000000, -0.0056845500000000, -0.0196430900000000 ] - [ -0.0004334100000000, 0.0002994200000000, 0.0047301600000000 ] - [ -0.0044021000000000, 0.0177844700000000, 0.0105972200000000 ] - [ 0.0028217900000000, -0.0116648100000000, 0.0115596900000000 ] - [ 0.0000443100000000, 0.0014486400000000, -0.0009936400000000 ] - [ -0.0001158700000000, -0.0004697300000000, 0.0007241900000000 ] - [ -0.0006690300000000, -0.0019054200000000, -0.0082971600000000 ] - [ -0.0006237100000000, 0.0008502300000000, 0.0048155400000000 ] - [ -0.0143336100000000, 0.0167587600000000, -0.1160287100000000 ] - [ 0.0007981900000000, -0.0004952900000000, 0.0103800400000000 ] - [ 0.0000437600000000, 0.0013006900000000, 0.0004703300000000 ] - [ -0.0013248100000000, -0.0016998900000000, 0.0004755600000000 ] - [ 0.0162887400000000, -0.0029049800000000, 0.0188575800000000 ] - [ -0.0178659700000000, -0.0005977200000000, 0.0187831700000000 ] - [ 0.0016350500000000, 0.0009117400000000, -0.0024185500000000 ] - [ 0.0009434700000000, -0.0002011300000000, 0.0021294700000000 ] - [ 0.0004826300000000, -0.0012102000000000, 0.0001394900000000 ] - [ -0.0011809900000000, 0.0012043000000000, 0.0000989600000000 ] - [ 0.0001844200000000, 0.0006246000000000, -0.0023903100000000 ] - [ 0.0000918500000000, -0.0003044900000000, 0.0018925600000000 ] - [ 0.0007878200000000, -0.0000170200000000, -0.0006854200000000 ] - [ 0.0005187100000000, -0.0000473100000000, 0.0006115800000000 ] - [ -0.0008807600000000, -0.0001373900000000, -0.0006320200000000 ] - [ 0.0002331400000000, 0.0007264200000000, 0.0003603400000000 ] - [ 0.0007851400000000, 0.0000615700000000, 0.0002913500000000 ] - [ 0.0009456700000000, 0.0002955700000000, 0.0002940000000000 ] - [ -0.0004081800000000, -0.0016423300000000, -0.0189125000000000 ] - [ -0.0009205500000000, 0.0002913600000000, 0.0054259400000000 ] - [ -0.0008238900000000, 0.0000815300000000, -0.0006418800000000 ] - [ -0.0008905400000000, 0.0000390800000000, 0.0008493100000000 ] - [ 0.0017731100000000, -0.0147440900000000, 0.0109052700000000 ] - [ 0.0049711300000000, 0.0151082000000000, 0.0108851300000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001674100000000, 0.0043363500000000, 0.0051368700000000 ] - [ 0.0053374800000000, -0.0008795900000000, -0.0000578800000000 ] - [ -0.0007973100000000, -0.0005925000000000, -0.0007404100000000 ] - [ 0.0004404100000000, -0.0003360700000000, 0.0007723100000000 ] - [ 0.0012080900000000, -0.0002339100000000, -0.0015599700000000 ] - [ -0.0013020900000000, 0.0002151000000000, 0.0024332400000000 ] - [ -0.0023440800000000, 0.0013077300000000, 0.0012762800000000 ] - [ 0.0004872300000000, -0.0005840700000000, -0.0012434400000000 ] - [ -0.0099444700000000, -0.0087536800000000, -0.0227397900000000 ] - [ 0.0014822000000000, -0.0008080100000000, 0.0056656300000000 ] - [ 0.0008802300000000, 0.0011744600000000, 0.0016605100000000 ] - [ -0.0010556000000000, -0.0028366700000000, -0.0012206100000000 ] - [ -0.0014376200000000, 0.0006726600000000, 0.0057476900000000 ] - [ 0.0063162300000000, 0.0035165200000000, -0.0163354800000000 ] - [ 0.0028450400000000, 0.0037734300000000, -0.0026945800000000 ] - [ -0.0016105300000000, -0.0017869600000000, 0.0022769400000000 ] - [ 0.0005092800000000, 0.0012575200000000, 0.0014090200000000 ] - [ -0.0019647300000000, -0.0028603400000000, -0.0013761900000000 ] - [ -0.0029625200000000, 0.0030034000000000, -0.0057748700000000 ] - [ 0.0021874300000000, 0.0000060700000000, 0.0044783100000000 ] - [ -0.0031954600000000, 0.0036421600000000, -0.0031757200000000 ] - [ 0.0022991700000000, -0.0017586300000000, 0.0038004000000000 ] - [ -0.0004074300000000, 0.0004649300000000, 0.0006465800000000 ] - [ -0.0008318900000000, 0.0001013200000000, -0.0000271800000000 ] - [ 0.0004181400000000, 0.0000396900000000, -0.0005226900000000 ] - [ 0.0000552100000000, -0.0002228400000000, -0.0000960800000000 ] - [ 0.0023362600000000, -0.0005823600000000, 0.0031499200000000 ] - [ -0.0029521900000000, 0.0009509100000000, -0.0027289800000000 ] - [ 0.0000975200000000, -0.0000657700000000, 0.0001306100000000 ] - [ -0.0003183100000000, -0.0003759500000000, -0.0004626800000000 ] - [ -0.0051372600000000, 0.0021322000000000, -0.0062878500000000 ] - [ 0.0014930900000000, 0.0010702000000000, 0.0037976500000000 ] - [ -0.0005850100000000, -0.0010511400000000, 0.0056580800000000 ] - [ -0.0041102800000000, 0.0069355500000000, -0.0033332100000000 ] - [ -0.0115252600000000, 0.0110088300000000, -0.0239285500000000 ] - [ 0.0012031400000000, 0.0004804700000000, 0.0061317200000000 ] - [ 0.0000920700000000, -0.0004141900000000, -0.0007868900000000 ] - [ 0.0004591000000000, 0.0004506200000000, 0.0010165200000000 ] - [ -0.0022440400000000, 0.0008000400000000, 0.0023176000000000 ] - [ 0.0001121700000000, -0.0003663100000000, -0.0011829900000000 ] - [ -0.0003170400000000, 0.0001480400000000, -0.0000998400000000 ] - [ -0.0004291200000000, 0.0001037800000000, 0.0003061300000000 ] - [ 0.0001565900000000, -0.0006589200000000, 0.0006701200000000 ] - [ 0.0017623200000000, 0.0002927100000000, -0.0012924800000000 ] - [ 0.0006298800000000, -0.0000121400000000, 0.0003391300000000 ] - [ 0.0003114700000000, 0.0000568800000000, -0.0000902400000000 ] - [ -0.0012654300000000, 0.0006514100000000, -0.0024383000000000 ] - [ 0.0009635200000000, -0.0002499000000000, 0.0019921300000000 ] - [ 0.0002854100000000, -0.0002942700000000, 0.0003032100000000 ] - [ 0.0002173400000000, 0.0004071100000000, -0.0000974000000000 ] - [ 0.0023256500000000, -0.0035703300000000, -0.0016498300000000 ] - [ -0.0024278000000000, 0.0017222600000000, 0.0020493400000000 ] - [ -0.0006061800000000, -0.0004579600000000, -0.0003836000000000 ] - [ -0.0001859500000000, 0.0001389500000000, 0.0003703300000000 ] - [ 0.0025205800000000, -0.0017718100000000, 0.0027633700000000 ] - [ -0.0014598600000000, 0.0037727800000000, -0.0028783600000000 ] - [ 0.0005594400000000, -0.0002634200000000, -0.0001647100000000 ] - [ -0.0003625700000000, 0.0001030600000000, 0.0008184300000000 ] - [ -0.0004795800000000, -0.0010238200000000, 0.0005007800000000 ] - [ 0.0002203800000000, 0.0012230300000000, -0.0002526800000000 ] - [ 0.0004034600000000, -0.0001305100000000, 0.0002961300000000 ] - [ 0.0005140100000000, 0.0000149300000000, 0.0000674800000000 ] - [ 0.0003616300000000, -0.0002387900000000, -0.0004255700000000 ] - [ -0.0008830200000000, 0.0006374700000000, 0.0006671800000000 ] - [ -0.0013280100000000, -0.0006246100000000, 0.0034137300000000 ] - [ 0.0056892900000000, 0.0017357400000000, -0.0068874200000000 ] - [ -0.0000440600000000, 0.0003212600000000, -0.0004041100000000 ] - [ -0.0003007900000000, 0.0000307300000000, -0.0000875500000000 ] - [ 0.0013203800000000, -0.0020285400000000, -0.0013354000000000 ] - [ -0.0021844800000000, 0.0014929700000000, 0.0007781600000000 ] - [ 0.0001046200000000, 0.0001563000000000, -0.0000658600000000 ] - [ 0.0000932400000000, 0.0003761200000000, -0.0003372700000000 ] - [ 0.0001420600000000, 0.0006885000000000, -0.0001855600000000 ] - [ 0.0001735500000000, -0.0003208200000000, 0.0004556300000000 ] - [ -0.0002301500000000, 0.0002037400000000, 0.0004223400000000 ] - [ 0.0004834800000000, -0.0003292100000000, -0.0004283000000000 ] - [ 0.0004202600000000, -0.0000127400000000, 0.0009267100000000 ] - [ 0.0019834200000000, 0.0004755300000000, -0.0006066600000000 ] - [ -0.0003757300000000, -0.0000671400000000, 0.0000975600000000 ] - [ -0.0004879000000000, -0.0002170600000000, 0.0003860600000000 ] - [ 0.0132286000000000, -0.0093978200000000, -0.0097335300000000 ] - [ -0.0094224900000000, -0.0025678400000000, -0.0071255000000000 ] - [ 0.0001891400000000, -0.0000302300000000, -0.0002764700000000 ] - [ 0.0003991600000000, 0.0001754100000000, -0.0010003300000000 ] - [ 0.0013533100000000, 0.0012825300000000, 0.0029917000000000 ] - [ 0.0001978500000000, -0.0011016100000000, -0.0039910900000000 ] - [ 0.0001788300000000, -0.0006633400000000, 0.0001127100000000 ] - [ -0.0002400400000000, 0.0003141200000000, -0.0007131500000000 ] - [ -0.0000815000000000, -0.0001480100000000, -0.0002629800000000 ] - [ -0.0001505600000000, -0.0000775700000000, -0.0006602800000000 ] - [ -0.0005188000000000, 0.0011806100000000, -0.0007935700000000 ] - [ 0.0009931400000000, -0.0014942300000000, 0.0003734500000000 ] - [ 0.0001177000000000, -0.0000556900000000, -0.0003293500000000 ] - [ 0.0002370700000000, 0.0000763300000000, -0.0004420400000000 ] - [ -0.0032422700000000, 0.0001804600000000, 0.0081497600000000 ] - [ 0.0004307500000000, 0.0012647800000000, -0.0035563800000000 ] - [ 0.0018341300000000, 0.0056538200000000, 0.0195135200000000 ] - [ -0.0001791200000000, -0.0002950600000000, -0.0048326300000000 ] - [ 0.0050121500000000, -0.0176317100000000, -0.0106722100000000 ] - [ -0.0021737100000000, 0.0117354600000000, -0.0116664800000000 ] - [ 0.0008548000000000, -0.0014434300000000, 0.0008041500000000 ] - [ 0.0010173500000000, 0.0004753800000000, -0.0009074300000000 ] - [ -0.0001703400000000, 0.0019101000000000, 0.0081418600000000 ] - [ -0.0002868200000000, -0.0008318900000000, -0.0049928900000000 ] - [ 0.0140344100000000, -0.0169204700000000, 0.1154862900000000 ] - [ 0.0009705700000000, 0.0005816700000000, -0.0099846700000000 ] - [ -0.0017930100000000, -0.0013828200000000, -0.0000795200000000 ] - [ -0.0004232300000000, 0.0016159100000000, -0.0000740900000000 ] - [ -0.0178747500000000, 0.0029693200000000, -0.0183872900000000 ] - [ 0.0162738600000000, 0.0007225000000000, -0.0184619400000000 ] - [ 0.0001006900000000, -0.0010124400000000, 0.0028147400000000 ] - [ 0.0008031100000000, 0.0001225700000000, -0.0017359100000000 ] - [ -0.0011027000000000, 0.0012088100000000, -0.0002430500000000 ] - [ 0.0005615700000000, -0.0012050500000000, -0.0001946200000000 ] - [ 0.0004292300000000, -0.0006188800000000, 0.0022941400000000 ] - [ 0.0005253800000000, 0.0002986700000000, -0.0019898000000000 ] - [ 0.0001216800000000, 0.0000192400000000, 0.0004954400000000 ] - [ 0.0003851400000000, 0.0000460400000000, -0.0007990300000000 ] - [ -0.0000209700000000, 0.0001388700000000, 0.0004360800000000 ] - [ -0.0011390800000000, -0.0007213400000000, -0.0005384900000000 ] - [ 0.0009641600000000, 0.0000229400000000, 0.0001003600000000 ] - [ 0.0008044000000000, -0.0002098700000000, 0.0001034000000000 ] - [ -0.0013603500000000, 0.0015777100000000, 0.0193333000000000 ] - [ -0.0008222300000000, -0.0003819700000000, -0.0050228400000000 ] - [ -0.0009278200000000, 0.0000032900000000, 0.0010360900000000 ] - [ -0.0008595600000000, 0.0000466300000000, -0.0004544900000000 ] - [ 0.0000290400000000, 0.0145475900000000, -0.0104937800000000 ] - [ -0.0032330100000000, -0.0152919600000000, -0.0105138000000000 ]