# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dfda0f89-1ca0-4cdd-9c3f-ce6f0f36d8ff/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 Nd3CuGeS7 / P6_3 (173) / materials id 554150](https://mdr.nims.go.jp/datasets/1e31f3d0-3213-482d-9413-2ac7cc6f02cc) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.061245420000001, -0.000000010000000, 0.000000000000000 ] # a - [ -5.030622700000000, 8.713294140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.752970670000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.228784410000000, 0.356690220000000, 0.250613110000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.356690220000000, 0.127905800000000, 0.750613110000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.771215590000000, 0.643309780000000, 0.750613110000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.127905800000000, 0.771215590000000, 0.250613110000000 ] mass: 144.242000 - symbol: Nd # 5 coordinates: [ 0.872094200000000, 0.228784410000000, 0.750613110000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.643309780000000, 0.872094200000000, 0.250613110000000 ] mass: 144.242000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.775423720000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.275423720000000 ] mass: 63.546000 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.169611050000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.669611050000000 ] mass: 72.640000 - symbol: S # 11 coordinates: [ 0.837800420000000, 0.746717380000000, 0.265291860000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.908916950000000, 0.162199580000000, 0.265291860000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.162199580000000, 0.253282620000000, 0.765291860000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.898284610000000, 0.480710040000000, 0.014531670000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.048955290000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.548955290000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.746717380000000, 0.908916950000000, 0.765291860000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.480710040000000, 0.582425430000000, 0.514531670000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.417574570000000, 0.898284610000000, 0.514531670000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.519289960000000, 0.417574570000000, 0.014531670000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.582425430000000, 0.101715390000000, 0.014531670000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.091083050000000, 0.837800420000000, 0.765291860000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.253282620000000, 0.091083050000000, 0.265291860000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.101715390000000, 0.519289960000000, 0.514531670000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.099391274025183, 0.057383578616687, 0.000000000000000 ] # a* - [ 0.000000000114069, 0.114767157461510, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173823239741982 ] # c*unit_cell: lattice: - [ 10.061245420000001, -0.000000010000000, 0.000000000000000 ] # a - [ -5.030622700000000, 8.713294140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.752970670000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.228784410000000, 0.356690220000000, 0.250613110000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.356690220000000, 0.127905800000000, 0.750613110000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.771215590000000, 0.643309780000000, 0.750613110000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.127905800000000, 0.771215590000000, 0.250613110000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.872094200000000, 0.228784410000000, 0.750613110000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.643309780000000, 0.872094200000000, 0.250613110000000 ] mass: 144.242000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.775423720000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.275423720000000 ] mass: 63.546000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.169611050000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.669611050000000 ] mass: 72.640000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.837800420000000, 0.746717380000000, 0.265291860000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.908916950000000, 0.162199580000000, 0.265291860000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.162199580000000, 0.253282620000000, 0.765291860000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.898284610000000, 0.480710040000000, 0.014531670000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.048955290000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.548955290000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.746717380000000, 0.908916950000000, 0.765291860000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.480710040000000, 0.582425430000000, 0.514531670000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.417574570000000, 0.898284610000000, 0.514531670000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.519289960000000, 0.417574570000000, 0.014531670000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.582425430000000, 0.101715390000000, 0.014531670000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.091083050000000, 0.837800420000000, 0.765291860000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.253282620000000, 0.091083050000000, 0.265291860000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.101715390000000, 0.519289960000000, 0.514531670000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.061245420000001, -0.000000010000000, 0.000000000000000 ] # a - [ -5.030622700000000, 8.713294140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.505941340000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.228784410000000, 0.356690220000000, 0.125306555000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.228784410000000, 0.356690220000000, 0.625306555000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.356690220000000, 0.127905800000000, 0.375306555000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.356690220000000, 0.127905800000000, 0.875306555000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 5 coordinates: [ 0.771215590000000, 0.643309780000000, 0.375306555000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.771215590000000, 0.643309780000000, 0.875306555000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 7 coordinates: [ 0.127905800000000, 0.771215590000000, 0.125306555000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.127905800000000, 0.771215590000000, 0.625306555000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 9 coordinates: [ 0.872094200000000, 0.228784410000000, 0.375306555000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.872094200000000, 0.228784410000000, 0.875306555000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.643309780000000, 0.872094200000000, 0.125306555000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.643309780000000, 0.872094200000000, 0.625306555000000 ] mass: 144.242000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.387711860000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.887711860000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.137711860000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.637711860000000 ] mass: 63.546000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.084805525000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.584805525000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.334805525000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.834805525000000 ] mass: 72.640000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.837800420000000, 0.746717380000000, 0.132645930000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.837800420000000, 0.746717380000000, 0.632645930000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.908916950000000, 0.162199580000000, 0.132645930000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.908916950000000, 0.162199580000000, 0.632645930000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.162199580000000, 0.253282620000000, 0.382645930000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.162199580000000, 0.253282620000000, 0.882645930000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.898284610000000, 0.480710040000000, 0.007265835000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.898284610000000, 0.480710040000000, 0.507265835000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.024477645000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524477645000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.274477645000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.774477645000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.746717380000000, 0.908916950000000, 0.382645930000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.746717380000000, 0.908916950000000, 0.882645930000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.480710040000000, 0.582425430000000, 0.257265835000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.480710040000000, 0.582425430000000, 0.757265835000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.417574570000000, 0.898284610000000, 0.257265835000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.417574570000000, 0.898284610000000, 0.757265835000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.519289960000000, 0.417574570000000, 0.007265835000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.519289960000000, 0.417574570000000, 0.507265835000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.582425430000000, 0.101715390000000, 0.007265835000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.582425430000000, 0.101715390000000, 0.507265835000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.091083050000000, 0.837800420000000, 0.382645930000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.091083050000000, 0.837800420000000, 0.882645930000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.253282620000000, 0.091083050000000, 0.132645930000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.253282620000000, 0.091083050000000, 0.632645930000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.101715390000000, 0.519289960000000, 0.257265835000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.101715390000000, 0.519289960000000, 0.757265835000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Nd) - [ 3.433147390000000, 0.205616320000000, -0.372192370000000 ] - [ 0.088889250000000, 5.030670590000000, 0.543615330000000 ] - [ -0.182974120000000, 0.036143160000000, 3.671581100000000 ]- # 2 (Nd) - [ 4.758814442557556, 0.676484980364263, 0.284688501026121 ] - [ 0.559757909138409, 3.705003537442444, 0.594135712162309 ] - [ -0.060186165269784, 0.176531816297586, 3.671581100000000 ]- # 3 (Nd) - [ 3.433147390000000, 0.205616320000000, 0.372192370000000 ] - [ 0.088889250000000, 5.030670590000000, -0.543615330000000 ] - [ 0.182974120000000, -0.036143160000000, 3.671581100000000 ]- # 4 (Nd) - [ 4.503765137469366, -0.707010695227495, 0.656880871026121 ] - [ -0.823737763970937, 3.960052842530634, 0.050520382162309 ] - [ 0.122787954730216, 0.140388656297586, 3.671581100000000 ]- # 5 (Nd) - [ 4.503765137469366, -0.707010695227495, -0.656880871026121 ] - [ -0.823737763970937, 3.960052842530634, -0.050520382162309 ] - [ -0.122787954730216, -0.140388656297586, 3.671581100000000 ]- # 6 (Nd) - [ 4.758814442557556, 0.676484980364263, -0.284688501026121 ] - [ 0.559757909138409, 3.705003537442444, -0.594135712162309 ] - [ 0.060186165269784, -0.176531816297586, 3.671581100000000 ]- # 7 (Cu) - [ 0.094335820000000, 0.019292660000000, 0.000000000000000 ] - [ -0.019292660000000, 0.094335820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.445803670000000 ]- # 8 (Cu) - [ 0.094335819989934, 0.019292660027711, 0.000000000000000 ] - [ -0.019292659972289, 0.094335820010066, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.445803670000000 ]- # 9 (Ge) - [ 2.768531340000000, -0.220039000000000, 0.000000000000000 ] - [ 0.220039000000000, 2.768531340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.333560640000000 ]- # 10 (Ge) - [ 2.768531340114810, -0.220039000316057, 0.000000000000000 ] - [ 0.220038999683943, 2.768531339885191, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.333560640000000 ]- # 11 (S) - [ -2.807740830000000, 0.153816950000000, 0.052482400000000 ] - [ 0.293558420000000, -1.534802390000000, 0.088920260000000 ] - [ -0.046354160000000, 0.121266800000000, -2.513606540000000 ]- # 12 (S) - [ -2.046756217792418, -0.732913091482008, 0.050766004145010 ] - [ -0.593171620175230, -2.295787002207583, -0.089911221623929 ] - [ 0.128197209350577, -0.020489519817886, -2.513606540000000 ]- # 13 (S) - [ -2.807740830000000, 0.153816950000000, -0.052482400000000 ] - [ 0.293558420000000, -1.534802390000000, -0.088920260000000 ] - [ 0.046354160000000, -0.121266800000000, -2.513606540000000 ]- # 14 (S) - [ -2.118218940000000, -0.040316160000000, 0.077512130000000 ] - [ -0.150316430000000, -2.644317270000000, -0.266496970000000 ] - [ -0.017537330000000, -0.277414430000000, -1.620442740000000 ]- # 15 (S) - [ -1.900974990000000, 0.070267520000000, 0.000000000000000 ] - [ -0.070267520000000, -1.900974990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.391959770000000 ]- # 16 (S) - [ -1.900974990036663, 0.070267520100930, 0.000000000000000 ] - [ -0.070267519899070, -1.900974989963336, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.391959770000000 ]- # 17 (S) - [ -1.659317782239812, 0.369483936010459, 0.103248404145010 ] - [ 0.509225405282554, -2.683225437760187, -0.000990961623929 ] - [ 0.081843049350577, 0.100777280182113, -2.513606540000000 ]- # 18 (S) - [ -2.595339020393310, -0.125148976902349, -0.192037081241773 ] - [ -0.235149246608219, -2.167197189606691, -0.200375958587635 ] - [ -0.249016608545316, -0.123519441729194, -1.620442740000000 ]- # 19 (S) - [ -2.430246354581321, 0.330465542172798, 0.269549211241773 ] - [ 0.220465271624477, -2.332289855418679, -0.066121011412365 ] - [ 0.231479278545316, -0.153894988270806, -1.620442740000000 ]- # 20 (S) - [ -2.595339020393310, -0.125148976902349, 0.192037081241773 ] - [ -0.235149246608219, -2.167197189606691, 0.200375958587635 ] - [ 0.249016608545316, 0.123519441729194, -1.620442740000000 ]- # 21 (S) - [ -2.430246354581321, 0.330465542172798, -0.269549211241773 ] - [ 0.220465271624477, -2.332289855418679, 0.066121011412365 ] - [ -0.231479278545316, 0.153894988270806, -1.620442740000000 ]- # 22 (S) - [ -2.046756217792418, -0.732913091482008, -0.050766004145010 ] - [ -0.593171620175230, -2.295787002207583, 0.089911221623929 ] - [ -0.128197209350577, 0.020489519817886, -2.513606540000000 ]- # 23 (S) - [ -1.659317782239812, 0.369483936010459, -0.103248404145010 ] - [ 0.509225405282554, -2.683225437760187, 0.000990961623929 ] - [ -0.081843049350577, -0.100777280182113, -2.513606540000000 ]- # 24 (S) - [ -2.118218940000000, -0.040316160000000, -0.077512130000000 ] - [ -0.150316430000000, -2.644317270000000, 0.266496970000000 ] - [ 0.017537330000000, 0.277414430000000, -1.620442740000000 ]dielectric_constant: - [ 8.393256050000000, -0.000033480000000, 0.000000000000000 ] - [ 0.000033480000000, 8.393256050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.017429970000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000099391, 0.0000000000000000 ] forces: - [ -0.0748785900000000, -0.0074656300000000, 0.0044656300000000 ] - [ -0.0001320900000000, -0.0018210200000000, 0.0009891500000000 ] - [ -0.0005250500000000, -0.0022867100000000, 0.0063181800000000 ] - [ -0.0023785100000000, -0.0029364200000000, -0.0038272900000000 ] - [ 0.0020621800000000, 0.0024831900000000, 0.0011015900000000 ] - [ 0.0020778800000000, 0.0048426200000000, -0.0008508700000000 ] - [ 0.0010314400000000, -0.0046864800000000, 0.0021088300000000 ] - [ -0.0008927800000000, 0.0014198000000000, 0.0005227700000000 ] - [ 0.0033681800000000, -0.0003940300000000, -0.0048694400000000 ] - [ 0.0040174700000000, -0.0003561100000000, 0.0066660800000000 ] - [ 0.0039648700000000, 0.0063768900000000, -0.0005233900000000 ] - [ 0.0015361000000000, -0.0000129300000000, 0.0009690400000000 ] - [ 0.0002131900000000, -0.0000393200000000, -0.0003242800000000 ] - [ -0.0001321800000000, 0.0000582500000000, -0.0000257000000000 ] - [ -0.0029567600000000, 0.0025052000000000, 0.0004932900000000 ] - [ 0.0000157200000000, 0.0000592200000000, -0.0002590900000000 ] - [ 0.0096271800000000, -0.0021999000000000, -0.0009085800000000 ] - [ 0.0001573200000000, 0.0004236200000000, -0.0040391400000000 ] - [ -0.0117800000000000, -0.0036338400000000, -0.0041152100000000 ] - [ 0.0003197900000000, 0.0005907700000000, -0.0006718100000000 ] - [ 0.0017779300000000, 0.0002202800000000, -0.0012816800000000 ] - [ 0.0010544900000000, 0.0009270600000000, -0.0007301500000000 ] - [ 0.0179989400000000, 0.0105289300000000, -0.0032459200000000 ] - [ 0.0009086600000000, -0.0012637800000000, -0.0013793600000000 ] - [ 0.0034407200000000, -0.0010323700000000, -0.0015350500000000 ] - [ 0.0036775200000000, -0.0013167500000000, -0.0018156000000000 ] - [ -0.0041656800000000, 0.0019995400000000, -0.0002427600000000 ] - [ -0.0005943100000000, 0.0020414000000000, -0.0001842800000000 ] - [ 0.0016948400000000, -0.0018141400000000, 0.0046926700000000 ] - [ 0.0020041900000000, 0.0005071700000000, 0.0058196400000000 ] - [ -0.0025579400000000, 0.0004239600000000, 0.0049626200000000 ] - [ -0.0003953800000000, 0.0000318200000000, 0.0067343700000000 ] - [ 0.0012668900000000, -0.0018250300000000, -0.0003179100000000 ] - [ 0.0014925700000000, -0.0010069400000000, -0.0022933600000000 ] - [ 0.0146956000000000, 0.0099833400000000, 0.0073167800000000 ] - [ 0.0025211100000000, 0.0006822500000000, -0.0003734000000000 ] - [ -0.0003645100000000, 0.0018210200000000, -0.0003566000000000 ] - [ -0.0021798200000000, 0.0014930000000000, -0.0008021900000000 ] - [ 0.0035246800000000, 0.0016156900000000, -0.0043795000000000 ] - [ -0.0020958000000000, -0.0011363900000000, -0.0003403900000000 ] - [ -0.0011417900000000, 0.0002620600000000, -0.0006343100000000 ] - [ 0.0013859100000000, -0.0007024100000000, -0.0002016700000000 ] - [ -0.0009020100000000, 0.0022265700000000, -0.0018432700000000 ] - [ -0.0004646600000000, 0.0017202700000000, -0.0006634800000000 ] - [ 0.0101464800000000, -0.0122388000000000, -0.0016472700000000 ] - [ -0.0008037000000000, -0.0000710400000000, -0.0012785300000000 ] - [ 0.0134504700000000, -0.0050112500000000, -0.0067479100000000 ] - [ -0.0000907800000000, -0.0019926500000000, -0.0004512500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000099391, 0.0000000000000000 ] forces: - [ 0.0737510800000000, 0.0047959400000000, -0.0031838000000000 ] - [ -0.0011595700000000, -0.0012934400000000, 0.0005072000000000 ] - [ -0.0028002300000000, 0.0018217900000000, -0.0047909100000000 ] - [ -0.0009737700000000, 0.0024714800000000, 0.0052793700000000 ] - [ -0.0007971900000000, 0.0006238700000000, 0.0003859700000000 ] - [ -0.0007819500000000, -0.0017194500000000, 0.0023086600000000 ] - [ -0.0030381100000000, 0.0073490500000000, -0.0006243500000000 ] - [ -0.0011426000000000, 0.0012431000000000, 0.0009620100000000 ] - [ -0.0013349000000000, -0.0022754000000000, 0.0064010700000000 ] - [ -0.0019754900000000, -0.0023177500000000, -0.0052591400000000 ] - [ -0.0006800500000000, -0.0059893700000000, 0.0020176600000000 ] - [ 0.0017878100000000, 0.0004534000000000, 0.0005112300000000 ] - [ -0.0002264000000000, 0.0000664500000000, -0.0002534900000000 ] - [ 0.0001246700000000, -0.0000256100000000, -0.0005614300000000 ] - [ 0.0029913000000000, -0.0024900100000000, -0.0010770000000000 ] - [ -0.0000012900000000, -0.0000776500000000, -0.0003136400000000 ] - [ -0.0095807000000000, 0.0021834900000000, -0.0055861200000000 ] - [ -0.0001785800000000, -0.0004136600000000, -0.0024433000000000 ] - [ 0.0118342100000000, 0.0036117600000000, -0.0023875900000000 ] - [ -0.0003133600000000, -0.0005948500000000, -0.0057484200000000 ] - [ -0.0002466500000000, 0.0019348900000000, -0.0012085800000000 ] - [ 0.0004811500000000, 0.0012259900000000, -0.0017440700000000 ] - [ -0.0176506000000000, -0.0135944000000000, 0.0008328700000000 ] - [ 0.0001668400000000, -0.0011403100000000, -0.0011059600000000 ] - [ -0.0049805300000000, -0.0011027200000000, -0.0009787700000000 ] - [ -0.0052183600000000, -0.0008357600000000, -0.0006659500000000 ] - [ 0.0043028300000000, 0.0023172100000000, -0.0002816200000000 ] - [ 0.0006738000000000, 0.0022721500000000, -0.0003537300000000 ] - [ -0.0016945300000000, 0.0018381700000000, 0.0069328500000000 ] - [ -0.0020076300000000, -0.0005119200000000, 0.0058173200000000 ] - [ 0.0025484200000000, -0.0004196700000000, 0.0066676200000000 ] - [ 0.0003902900000000, -0.0000304000000000, 0.0049241800000000 ] - [ 0.0013633300000000, 0.0015732300000000, -0.0021613900000000 ] - [ 0.0011408900000000, 0.0007460700000000, -0.0001705800000000 ] - [ -0.0107621700000000, -0.0076213400000000, -0.0076628500000000 ] - [ 0.0012677300000000, 0.0014130400000000, -0.0001557300000000 ] - [ -0.0033498300000000, 0.0003980000000000, -0.0001723800000000 ] - [ -0.0015250500000000, 0.0007414100000000, 0.0002537500000000 ] - [ -0.0067665400000000, -0.0035911300000000, 0.0035988700000000 ] - [ -0.0016755000000000, -0.0009599600000000, -0.0001904400000000 ] - [ 0.0048394900000000, -0.0024742000000000, 0.0001138300000000 ] - [ 0.0023176600000000, -0.0015236900000000, -0.0003348800000000 ] - [ -0.0001775800000000, 0.0001820600000000, -0.0006426500000000 ] - [ -0.0006270500000000, 0.0006785200000000, -0.0018196100000000 ] - [ -0.0125654500000000, 0.0120916800000000, -0.0008495100000000 ] - [ -0.0018221000000000, 0.0003354300000000, -0.0012027900000000 ] - [ -0.0139329900000000, 0.0009594200000000, 0.0065054100000000 ] - [ 0.0000052500000000, -0.0023249500000000, -0.0000891800000000 ]- atom: 1 displacement: [ -0.0049999999871357, 0.0086602540452716, 0.0000000000000000 ] forces: - [ 0.0309602600000000, -0.0791990900000000, -0.0095039100000000 ] - [ -0.0011315300000000, -0.0033593900000000, 0.0011621300000000 ] - [ -0.0051569900000000, 0.0012211400000000, -0.0064452200000000 ] - [ -0.0045025600000000, 0.0008612900000000, 0.0068387800000000 ] - [ 0.0027666900000000, 0.0027523000000000, 0.0009055900000000 ] - [ 0.0007309100000000, 0.0015647500000000, 0.0017075300000000 ] - [ -0.0082684000000000, 0.0130234400000000, 0.0004572100000000 ] - [ -0.0026709400000000, 0.0019828600000000, 0.0007903500000000 ] - [ 0.0015298200000000, -0.0047402600000000, 0.0006257500000000 ] - [ 0.0015284300000000, -0.0030182400000000, 0.0002356900000000 ] - [ 0.0068879200000000, 0.0055904700000000, 0.0014920400000000 ] - [ 0.0031943800000000, 0.0012461100000000, 0.0005448700000000 ] - [ -0.0000685400000000, 0.0002453200000000, -0.0012788100000000 ] - [ 0.0001030600000000, 0.0003596600000000, 0.0005616400000000 ] - [ 0.0033259400000000, 0.0070431200000000, -0.0013340700000000 ] - [ 0.0000150200000000, 0.0000515000000000, -0.0002085500000000 ] - [ -0.0034003900000000, -0.0007014500000000, -0.0022717400000000 ] - [ -0.0000695100000000, -0.0004837200000000, -0.0029357100000000 ] - [ 0.0025809200000000, 0.0086223900000000, 0.0029742000000000 ] - [ 0.0001926700000000, -0.0018709000000000, -0.0137658200000000 ] - [ -0.0005288500000000, 0.0001177800000000, -0.0006032500000000 ] - [ 0.0005071700000000, 0.0010353900000000, -0.0015674100000000 ] - [ 0.0002715100000000, 0.0022860200000000, 0.0006404400000000 ] - [ 0.0001522500000000, -0.0015177600000000, -0.0012072200000000 ] - [ -0.0032892400000000, 0.0019820500000000, -0.0011177600000000 ] - [ -0.0024585500000000, 0.0027987800000000, 0.0008521700000000 ] - [ 0.0017956200000000, 0.0024647000000000, -0.0008432200000000 ] - [ 0.0006193800000000, 0.0029449200000000, -0.0001115600000000 ] - [ -0.0030606900000000, 0.0125292300000000, 0.0048034600000000 ] - [ -0.0004624900000000, -0.0009771200000000, 0.0043622500000000 ] - [ 0.0012509500000000, 0.0007004700000000, 0.0063906300000000 ] - [ 0.0001242300000000, 0.0003055400000000, 0.0051001800000000 ] - [ 0.0009892600000000, -0.0005476100000000, -0.0010601800000000 ] - [ 0.0007428300000000, -0.0006209100000000, -0.0011682700000000 ] - [ 0.0043839600000000, 0.0061873700000000, 0.0040698400000000 ] - [ 0.0009703300000000, 0.0019071900000000, 0.0007580900000000 ] - [ -0.0014444600000000, -0.0022079600000000, -0.0007756800000000 ] - [ -0.0013783400000000, -0.0004653000000000, 0.0017357200000000 ] - [ -0.0036344100000000, -0.0001186600000000, -0.0000213100000000 ] - [ -0.0020192100000000, -0.0005511800000000, -0.0000685200000000 ] - [ 0.0029992200000000, -0.0010501900000000, -0.0009594600000000 ] - [ 0.0022378500000000, -0.0014715700000000, 0.0002021400000000 ] - [ -0.0005522000000000, -0.0008790800000000, -0.0001471400000000 ] - [ -0.0004499800000000, -0.0000322300000000, -0.0024895000000000 ] - [ -0.0152373900000000, 0.0221729000000000, -0.0016807900000000 ] - [ -0.0014054300000000, -0.0003105200000000, -0.0014759900000000 ] - [ -0.0100658700000000, 0.0031578600000000, 0.0051985000000000 ] - [ 0.0003953700000000, -0.0010313900000000, 0.0006318900000000 ]- atom: 1 displacement: [ 0.0049999999871357, -0.0086602540452716, 0.0000000000000000 ] forces: - [ -0.0327407800000000, 0.0767109600000000, 0.0107454700000000 ] - [ -0.0001541100000000, 0.0002449200000000, 0.0003135400000000 ] - [ 0.0018524900000000, -0.0016604900000000, 0.0080169200000000 ] - [ 0.0012063500000000, -0.0012799500000000, -0.0054247200000000 ] - [ -0.0014946600000000, 0.0003404500000000, 0.0005785300000000 ] - [ 0.0005446800000000, 0.0015067800000000, -0.0002247600000000 ] - [ 0.0062608600000000, -0.0104204600000000, 0.0010506300000000 ] - [ 0.0006402500000000, 0.0006749700000000, 0.0006876900000000 ] - [ 0.0005283400000000, 0.0020653300000000, 0.0008380400000000 ] - [ 0.0005205800000000, 0.0003653700000000, 0.0012625200000000 ] - [ -0.0035760000000000, -0.0051439500000000, 0.0000034100000000 ] - [ 0.0001264800000000, -0.0008060600000000, 0.0009324100000000 ] - [ 0.0000549000000000, -0.0002139600000000, 0.0007042200000000 ] - [ -0.0001164800000000, -0.0003321100000000, -0.0011416800000000 ] - [ -0.0033994700000000, -0.0072804700000000, 0.0007919100000000 ] - [ -0.0000018600000000, -0.0000703600000000, -0.0003733600000000 ] - [ 0.0033721700000000, 0.0007234000000000, -0.0042365200000000 ] - [ 0.0000518900000000, 0.0004914200000000, -0.0035373100000000 ] - [ -0.0025349000000000, -0.0085885100000000, -0.0094068000000000 ] - [ -0.0001787700000000, 0.0018629300000000, 0.0072300800000000 ] - [ 0.0020760700000000, 0.0020217700000000, -0.0018787600000000 ] - [ 0.0010304500000000, 0.0011205100000000, -0.0009121300000000 ] - [ 0.0008729900000000, -0.0046699300000000, -0.0031291700000000 ] - [ 0.0009265300000000, -0.0008876500000000, -0.0012754500000000 ] - [ 0.0017638600000000, -0.0041570800000000, -0.0012944900000000 ] - [ 0.0009369400000000, -0.0049481100000000, -0.0033520200000000 ] - [ -0.0016731700000000, 0.0018600600000000, 0.0003136500000000 ] - [ -0.0005311700000000, 0.0013795600000000, -0.0004216300000000 ] - [ 0.0029521800000000, -0.0118851300000000, 0.0066011400000000 ] - [ 0.0004540600000000, 0.0009705900000000, 0.0072782100000000 ] - [ -0.0012565600000000, -0.0007024300000000, 0.0052536800000000 ] - [ -0.0001272800000000, -0.0003061500000000, 0.0065417300000000 ] - [ 0.0016457400000000, 0.0002821200000000, -0.0014153400000000 ] - [ 0.0018783200000000, 0.0003430700000000, -0.0013151000000000 ] - [ -0.0005285200000000, -0.0041047000000000, -0.0045578800000000 ] - [ 0.0028045600000000, 0.0001898500000000, -0.0012718200000000 ] - [ -0.0022712200000000, 0.0044345500000000, 0.0002394900000000 ] - [ -0.0023274300000000, 0.0026959200000000, -0.0022681200000000 ] - [ -0.0000975100000000, -0.0019878300000000, -0.0005127000000000 ] - [ -0.0017598800000000, -0.0015442900000000, -0.0004587000000000 ] - [ 0.0006841800000000, -0.0011886300000000, 0.0004389900000000 ] - [ 0.0014633200000000, -0.0007613900000000, -0.0007319500000000 ] - [ -0.0005362600000000, 0.0033056700000000, -0.0023539900000000 ] - [ -0.0006266800000000, 0.0024361400000000, 0.0000196100000000 ] - [ 0.0134696400000000, -0.0232240900000000, -0.0007775200000000 ] - [ -0.0012156500000000, 0.0005709600000000, -0.0010058500000000 ] - [ 0.0095043800000000, -0.0071497600000000, -0.0054113000000000 ] - [ -0.0004738200000000, -0.0032838200000000, -0.0011528000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0031654000000000, -0.0111790400000000, -0.0657523100000000 ] - [ -0.0004026900000000, -0.0009289600000000, 0.0087873500000000 ] - [ 0.0038138900000000, -0.0039815300000000, 0.0025603100000000 ] - [ -0.0073707000000000, 0.0029617700000000, 0.0024295600000000 ] - [ 0.0022132700000000, 0.0013478600000000, 0.0019914800000000 ] - [ 0.0002846100000000, 0.0011454000000000, 0.0020007100000000 ] - [ -0.0002738200000000, 0.0023769500000000, -0.0025946700000000 ] - [ -0.0012136500000000, 0.0011785400000000, 0.0025733600000000 ] - [ -0.0051390500000000, -0.0030538700000000, 0.0024311300000000 ] - [ 0.0082116900000000, 0.0009014700000000, 0.0025579700000000 ] - [ 0.0005957300000000, 0.0011893000000000, -0.0025953600000000 ] - [ 0.0018304900000000, 0.0000636200000000, 0.0025725300000000 ] - [ -0.0002914400000000, -0.0016945600000000, -0.0008892200000000 ] - [ 0.0002930500000000, 0.0020200000000000, -0.0011968900000000 ] - [ -0.0005042400000000, -0.0001460000000000, -0.0014212100000000 ] - [ 0.0000197400000000, 0.0000842900000000, 0.0003505500000000 ] - [ -0.0024430200000000, 0.0022045100000000, -0.0077491400000000 ] - [ 0.0004668600000000, -0.0005059600000000, -0.0016608600000000 ] - [ -0.0020463800000000, 0.0070838500000000, 0.0021776100000000 ] - [ 0.0001649500000000, -0.0025653700000000, 0.0001305600000000 ] - [ 0.0003251900000000, 0.0011967000000000, -0.0002290100000000 ] - [ 0.0008092800000000, 0.0011141500000000, -0.0022334500000000 ] - [ -0.0010676700000000, -0.0015538200000000, 0.0037648800000000 ] - [ 0.0006130500000000, -0.0011334300000000, -0.0042712000000000 ] - [ -0.0000836200000000, -0.0011414100000000, 0.0016862200000000 ] - [ 0.0004223300000000, 0.0002334700000000, 0.0130268400000000 ] - [ 0.0009056100000000, 0.0022589000000000, 0.0004683500000000 ] - [ 0.0000132500000000, 0.0022914800000000, -0.0008531800000000 ] - [ 0.0003140000000000, -0.0040196100000000, 0.0109524200000000 ] - [ 0.0001422400000000, -0.0008968700000000, 0.0043669300000000 ] - [ 0.0002840500000000, -0.0000970900000000, 0.0074252600000000 ] - [ -0.0002025400000000, 0.0002353400000000, 0.0044603700000000 ] - [ 0.0014123600000000, 0.0000887000000000, -0.0016451100000000 ] - [ 0.0011109600000000, -0.0010674800000000, -0.0007707400000000 ] - [ 0.0103946100000000, 0.0104423200000000, 0.0107572200000000 ] - [ 0.0015705200000000, 0.0013746500000000, -0.0013295700000000 ] - [ -0.0015564100000000, -0.0003090200000000, 0.0002711200000000 ] - [ -0.0015435700000000, 0.0009416400000000, -0.0010532100000000 ] - [ -0.0070164000000000, -0.0035083100000000, 0.0058950300000000 ] - [ -0.0025817500000000, -0.0006725500000000, -0.0008628700000000 ] - [ 0.0025395100000000, -0.0019423000000000, 0.0010944600000000 ] - [ 0.0017803300000000, -0.0010628700000000, -0.0010425500000000 ] - [ -0.0004816600000000, 0.0013427000000000, -0.0015221900000000 ] - [ -0.0004838100000000, 0.0003262300000000, -0.0006453200000000 ] - [ -0.0003711000000000, -0.0018820000000000, 0.0037533600000000 ] - [ -0.0014438600000000, -0.0000595500000000, -0.0042362600000000 ] - [ -0.0069535900000000, 0.0002601400000000, 0.0076124200000000 ] - [ -0.0002260100000000, -0.0012623600000000, -0.0015436900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0044820700000000, 0.0077949000000000, 0.0674271300000000 ] - [ -0.0008843300000000, -0.0021881300000000, -0.0073045300000000 ] - [ -0.0070862900000000, 0.0034949400000000, -0.0010731300000000 ] - [ 0.0041113700000000, -0.0034233800000000, -0.0009479700000000 ] - [ -0.0009454100000000, 0.0017570600000000, -0.0005185000000000 ] - [ 0.0009999700000000, 0.0019377600000000, -0.0005094100000000 ] - [ -0.0017633800000000, 0.0003015000000000, 0.0040904200000000 ] - [ -0.0008266500000000, 0.0014832600000000, -0.0010943900000000 ] - [ 0.0071261500000000, 0.0003802500000000, -0.0009460300000000 ] - [ -0.0062496700000000, -0.0035771000000000, -0.0010760800000000 ] - [ 0.0027362500000000, -0.0007312400000000, 0.0040894100000000 ] - [ 0.0014939900000000, 0.0003773700000000, -0.0010948700000000 ] - [ 0.0002741200000000, 0.0017019800000000, 0.0003066600000000 ] - [ -0.0003080400000000, -0.0020196600000000, 0.0006151700000000 ] - [ 0.0005222300000000, 0.0001573500000000, 0.0008411000000000 ] - [ -0.0000049200000000, -0.0001038000000000, -0.0009351900000000 ] - [ 0.0024294000000000, -0.0022048000000000, 0.0012554400000000 ] - [ -0.0004798700000000, 0.0005106300000000, -0.0048186100000000 ] - [ 0.0020517900000000, -0.0070437600000000, -0.0086598900000000 ] - [ -0.0001532000000000, 0.0025971300000000, -0.0065825000000000 ] - [ 0.0012065300000000, 0.0009537900000000, -0.0022513000000000 ] - [ 0.0007288000000000, 0.0010568600000000, -0.0002423000000000 ] - [ 0.0021778400000000, -0.0008505600000000, -0.0062419300000000 ] - [ 0.0004853300000000, -0.0012767000000000, 0.0017913500000000 ] - [ -0.0014632100000000, -0.0011459200000000, -0.0036518700000000 ] - [ -0.0020083800000000, -0.0026612400000000, -0.0163850600000000 ] - [ -0.0008194900000000, 0.0020580600000000, -0.0010100200000000 ] - [ 0.0000663400000000, 0.0020269700000000, 0.0003175600000000 ] - [ -0.0003357200000000, 0.0041659100000000, 0.0006537000000000 ] - [ -0.0001416800000000, 0.0008855600000000, 0.0072862800000000 ] - [ -0.0002858300000000, 0.0000948400000000, 0.0042248600000000 ] - [ 0.0001993400000000, -0.0002381200000000, 0.0071902000000000 ] - [ 0.0012449200000000, -0.0003244700000000, -0.0008199700000000 ] - [ 0.0015412900000000, 0.0008272100000000, -0.0017154500000000 ] - [ -0.0063806300000000, -0.0080437200000000, -0.0111254800000000 ] - [ 0.0022114700000000, 0.0007127000000000, 0.0007971700000000 ] - [ -0.0021538200000000, 0.0025329100000000, -0.0008041200000000 ] - [ -0.0021658300000000, 0.0012951700000000, 0.0005044800000000 ] - [ 0.0033810400000000, 0.0014316800000000, -0.0064490300000000 ] - [ -0.0012064500000000, -0.0014201900000000, 0.0003296800000000 ] - [ 0.0011619300000000, -0.0002837100000000, -0.0016413100000000 ] - [ 0.0019265800000000, -0.0011660300000000, 0.0005049200000000 ] - [ -0.0006157200000000, 0.0010899500000000, -0.0009479000000000 ] - [ -0.0006183900000000, 0.0021030800000000, -0.0018425600000000 ] - [ -0.0022963100000000, 0.0021686400000000, -0.0062454500000000 ] - [ -0.0012034000000000, 0.0003240400000000, 0.0017560200000000 ] - [ 0.0066532700000000, -0.0044484200000000, -0.0080532900000000 ] - [ 0.0001487500000000, -0.0030705600000000, 0.0010066000000000 ]- atom: 13 displacement: [ 0.0100000000000000, -0.0000000000099391, 0.0000000000000000 ] forces: - [ -0.0004121200000000, -0.0014871200000000, 0.0004497200000000 ] - [ -0.0007591200000000, -0.0014870000000000, 0.0010606100000000 ] - [ 0.0071226400000000, 0.0040119800000000, 0.0003440900000000 ] - [ -0.0015271800000000, -0.0002199700000000, 0.0008301500000000 ] - [ -0.0023220900000000, 0.0037057500000000, 0.0012528600000000 ] - [ 0.0006631000000000, 0.0015625300000000, 0.0007300600000000 ] - [ -0.0007727400000000, 0.0013746300000000, -0.0005823300000000 ] - [ -0.0007584300000000, 0.0010683700000000, 0.0023336100000000 ] - [ 0.0054224100000000, -0.0080737200000000, 0.0006019700000000 ] - [ 0.0010777800000000, -0.0014208600000000, 0.0006672400000000 ] - [ 0.0019029400000000, 0.0002735800000000, 0.0023647900000000 ] - [ 0.0020004000000000, 0.0004328100000000, -0.0011777600000000 ] - [ -0.0902419300000000, 0.0011654900000000, -0.0002582600000000 ] - [ -0.0000458500000000, 0.0000082700000000, -0.0002872700000000 ] - [ 0.0003608200000000, -0.0000836900000000, -0.0002950600000000 ] - [ 0.0003605400000000, 0.0000641100000000, -0.0002852300000000 ] - [ 0.0001376900000000, 0.0000363400000000, -0.0032361400000000 ] - [ -0.0003304900000000, -0.0004054100000000, -0.0032375700000000 ] - [ 0.0014486400000000, 0.0007599600000000, -0.0032336600000000 ] - [ 0.0000347400000000, 0.0000478200000000, -0.0032384500000000 ] - [ 0.0009667500000000, 0.0011429000000000, -0.0010524600000000 ] - [ 0.0010316400000000, 0.0010056400000000, -0.0013213500000000 ] - [ 0.0006923200000000, -0.0011124700000000, -0.0008660600000000 ] - [ 0.0009136000000000, -0.0012881600000000, -0.0015829600000000 ] - [ 0.0003806100000000, 0.0067742100000000, -0.0014907700000000 ] - [ -0.0006365400000000, -0.0010498700000000, -0.0012167300000000 ] - [ 0.0001008400000000, 0.0022399700000000, -0.0003101200000000 ] - [ 0.0004363700000000, 0.0022434800000000, -0.0004836500000000 ] - [ -0.0001241700000000, -0.0000731900000000, 0.0058245000000000 ] - [ -0.0006033200000000, -0.0002891900000000, 0.0058253700000000 ] - [ 0.0005725000000000, 0.0003311300000000, 0.0058206500000000 ] - [ 0.0000378800000000, 0.0000862800000000, 0.0058219600000000 ] - [ 0.0440193300000000, 0.0159434400000000, 0.0001373300000000 ] - [ 0.0014787400000000, -0.0001213800000000, -0.0011967300000000 ] - [ 0.0016019500000000, 0.0007513400000000, -0.0006749800000000 ] - [ 0.0018643900000000, 0.0009552900000000, -0.0002232300000000 ] - [ -0.0023102400000000, 0.0009992400000000, -0.0003639600000000 ] - [ -0.0020439200000000, 0.0011538900000000, -0.0002421000000000 ] - [ -0.0018602200000000, -0.0010897000000000, -0.0001886100000000 ] - [ -0.0014199500000000, -0.0008501900000000, -0.0003561100000000 ] - [ 0.0017913600000000, -0.0010722100000000, -0.0002937200000000 ] - [ 0.0023920900000000, -0.0010506600000000, 0.0000430600000000 ] - [ 0.0301825000000000, -0.0241984400000000, -0.0024213200000000 ] - [ -0.0004141300000000, 0.0011939700000000, -0.0013048700000000 ] - [ -0.0011482000000000, 0.0001764200000000, -0.0018058600000000 ] - [ -0.0009693600000000, 0.0001472600000000, -0.0008052700000000 ] - [ -0.0002558900000000, -0.0022379400000000, 0.0002507100000000 ] - [ -0.0000387100000000, -0.0020449200000000, -0.0003260600000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000099391, 0.0000000000000000 ] forces: - [ -0.0008764600000000, -0.0016004300000000, 0.0010136400000000 ] - [ -0.0005276600000000, -0.0015962900000000, 0.0004567900000000 ] - [ -0.0100250400000000, -0.0043119600000000, 0.0011201300000000 ] - [ -0.0017931400000000, -0.0002126700000000, 0.0006537500000000 ] - [ 0.0036016400000000, -0.0006209800000000, 0.0002252200000000 ] - [ 0.0006219300000000, 0.0015336400000000, 0.0007532600000000 ] - [ -0.0012587900000000, 0.0012824100000000, 0.0020758300000000 ] - [ -0.0012735200000000, 0.0015829200000000, -0.0008632300000000 ] - [ -0.0036434600000000, 0.0055785300000000, 0.0008535800000000 ] - [ 0.0009563200000000, -0.0012383500000000, 0.0008160800000000 ] - [ 0.0014163100000000, 0.0001543800000000, -0.0008600900000000 ] - [ 0.0013218200000000, -0.0000087700000000, 0.0026205400000000 ] - [ 0.0914186300000000, 0.0011711400000000, -0.0002600100000000 ] - [ 0.0000304500000000, 0.0000091000000000, -0.0002885700000000 ] - [ -0.0003453500000000, 0.0000629600000000, -0.0002965900000000 ] - [ -0.0003458900000000, -0.0000804100000000, -0.0002839100000000 ] - [ -0.0001570600000000, -0.0000252000000000, -0.0032362900000000 ] - [ 0.0003175000000000, 0.0003998800000000, -0.0032377400000000 ] - [ -0.0014254100000000, -0.0007447600000000, -0.0032347200000000 ] - [ -0.0000165700000000, -0.0000563200000000, -0.0032374000000000 ] - [ 0.0005724700000000, 0.0010099600000000, -0.0014311200000000 ] - [ 0.0005043900000000, 0.0011431000000000, -0.0011545200000000 ] - [ 0.0003999600000000, -0.0012840400000000, -0.0016161300000000 ] - [ 0.0001810000000000, -0.0010957900000000, -0.0008901300000000 ] - [ -0.0020195900000000, -0.0090921000000000, -0.0009898500000000 ] - [ -0.0008965000000000, -0.0011047900000000, -0.0012638300000000 ] - [ -0.0000134600000000, 0.0020813700000000, -0.0002204800000000 ] - [ -0.0003526100000000, 0.0020871500000000, -0.0000424400000000 ] - [ 0.0001243500000000, 0.0000717500000000, 0.0058252400000000 ] - [ 0.0006004500000000, 0.0002763100000000, 0.0058259400000000 ] - [ -0.0005719200000000, -0.0003213000000000, 0.0058220100000000 ] - [ -0.0000406900000000, -0.0000850800000000, 0.0058237400000000 ] - [ -0.0438772700000000, -0.0173361700000000, -0.0026848500000000 ] - [ 0.0011551700000000, -0.0001424000000000, -0.0012818200000000 ] - [ 0.0021833500000000, 0.0013269500000000, 0.0001500800000000 ] - [ 0.0019190700000000, 0.0011307800000000, -0.0003000700000000 ] - [ -0.0014132900000000, 0.0012386400000000, -0.0001636300000000 ] - [ -0.0016629100000000, 0.0010844200000000, -0.0002832300000000 ] - [ -0.0019249300000000, -0.0010021400000000, -0.0003357000000000 ] - [ -0.0023755600000000, -0.0012307800000000, -0.0001790500000000 ] - [ 0.0019144000000000, -0.0011642300000000, -0.0002324200000000 ] - [ 0.0013230500000000, -0.0011901900000000, -0.0005710500000000 ] - [ -0.0300334800000000, 0.0252757300000000, -0.0001057100000000 ] - [ -0.0006733400000000, 0.0012080700000000, -0.0011741400000000 ] - [ -0.0014917200000000, 0.0000982300000000, -0.0006778700000000 ] - [ -0.0016597300000000, 0.0001278500000000, -0.0016693100000000 ] - [ 0.0001803800000000, -0.0021092100000000, -0.0007672300000000 ] - [ -0.0000472600000000, -0.0022809000000000, -0.0002026900000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006768200000000, -0.0026971400000000, 0.0001458800000000 ] - [ -0.0003760000000000, -0.0003986800000000, -0.0001964700000000 ] - [ -0.0019524500000000, -0.0012876400000000, -0.0003984200000000 ] - [ -0.0015381400000000, -0.0001845800000000, 0.0013723500000000 ] - [ -0.0001389000000000, 0.0023346900000000, -0.0003984200000000 ] - [ 0.0006092200000000, 0.0014243600000000, 0.0013723500000000 ] - [ -0.0019973800000000, 0.0019347200000000, 0.0001458800000000 ] - [ -0.0001572700000000, 0.0005249600000000, -0.0001964700000000 ] - [ 0.0020913500000000, -0.0010470500000000, -0.0003984200000000 ] - [ 0.0009289200000000, -0.0012397800000000, 0.0013723500000000 ] - [ 0.0026742100000000, 0.0007624300000000, 0.0001458800000000 ] - [ 0.0005332700000000, -0.0001262800000000, -0.0001964700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0192968200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002494400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009472000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011632400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031629300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033701000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025332400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031448200000000 ] - [ 0.0009572600000000, 0.0019320800000000, -0.0005201000000000 ] - [ 0.0005866000000000, 0.0000652400000000, -0.0004569500000000 ] - [ 0.0011946000000000, -0.0017950500000000, -0.0005201000000000 ] - [ -0.0002368000000000, -0.0005406300000000, -0.0004569500000000 ] - [ -0.0020117900000000, -0.0014018600000000, 0.0043555300000000 ] - [ -0.0007214700000000, -0.0011074400000000, -0.0015004500000000 ] - [ 0.0000520900000000, 0.0021260300000000, -0.0004295000000000 ] - [ 0.0000230200000000, 0.0019354600000000, -0.0001037300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056765000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060626900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057365100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057933300000000 ] - [ 0.0022199400000000, -0.0010413300000000, 0.0043555300000000 ] - [ 0.0013198100000000, -0.0000711000000000, -0.0015004500000000 ] - [ 0.0019700100000000, 0.0010729400000000, 0.0000524400000000 ] - [ 0.0018920000000000, 0.0010050300000000, -0.0003609000000000 ] - [ -0.0019141900000000, 0.0011696100000000, 0.0000524400000000 ] - [ -0.0018163800000000, 0.0011360000000000, -0.0003609000000000 ] - [ -0.0018672400000000, -0.0010179000000000, -0.0004295000000000 ] - [ -0.0016876700000000, -0.0009478000000000, -0.0001037300000000 ] - [ 0.0018151500000000, -0.0011081300000000, -0.0004295000000000 ] - [ 0.0016646500000000, -0.0009876700000000, -0.0001037300000000 ] - [ -0.0002081500000000, 0.0024431900000000, 0.0043555300000000 ] - [ -0.0005983300000000, 0.0011785300000000, -0.0015004500000000 ] - [ -0.0021518600000000, -0.0001370300000000, -0.0005201000000000 ] - [ -0.0003497900000000, 0.0004753900000000, -0.0004569500000000 ] - [ -0.0000558100000000, -0.0022425400000000, 0.0000524400000000 ] - [ -0.0000756200000000, -0.0021410300000000, -0.0003609000000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006108700000000, -0.0003709100000000, 0.0013601600000000 ] - [ -0.0009111000000000, -0.0026799600000000, 0.0016210800000000 ] - [ -0.0013986000000000, 0.0008465400000000, 0.0018706100000000 ] - [ -0.0017702400000000, -0.0002444800000000, 0.0001001500000000 ] - [ 0.0014324300000000, 0.0007879500000000, 0.0018706100000000 ] - [ 0.0006734000000000, 0.0016553100000000, 0.0001001500000000 ] - [ -0.0000157800000000, 0.0007144800000000, 0.0013601600000000 ] - [ -0.0018653600000000, 0.0021290200000000, 0.0016210800000000 ] - [ -0.0000338300000000, -0.0016344900000000, 0.0018706100000000 ] - [ 0.0010968400000000, -0.0014108300000000, 0.0001001500000000 ] - [ 0.0006266500000000, -0.0003435800000000, 0.0013601600000000 ] - [ 0.0027764600000000, 0.0005509400000000, 0.0016210800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0192173200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008439200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017721200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015576100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033223400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031264700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039438100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033438900000000 ] - [ 0.0005830300000000, 0.0002082800000000, -0.0019817300000000 ] - [ 0.0009493600000000, 0.0020770700000000, -0.0020256600000000 ] - [ -0.0001111400000000, -0.0006090500000000, -0.0019817300000000 ] - [ 0.0013241100000000, -0.0018607100000000, -0.0020256600000000 ] - [ 0.0004587000000000, -0.0008351300000000, -0.0068320900000000 ] - [ -0.0008194900000000, -0.0010507400000000, -0.0009910600000000 ] - [ 0.0000298100000000, 0.0021962200000000, -0.0001094900000000 ] - [ 0.0000596500000000, 0.0023918900000000, -0.0004341000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059621700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055871800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059015100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058489500000000 ] - [ 0.0004938900000000, 0.0008148100000000, -0.0068320900000000 ] - [ 0.0013197100000000, -0.0001843300000000, -0.0009910600000000 ] - [ 0.0018195600000000, 0.0010230700000000, -0.0006033300000000 ] - [ 0.0018962400000000, 0.0010846200000000, -0.0001768500000000 ] - [ -0.0017957900000000, 0.0010642400000000, -0.0006033300000000 ] - [ -0.0018874300000000, 0.0010998900000000, -0.0001768500000000 ] - [ -0.0019168900000000, -0.0010723000000000, -0.0001094900000000 ] - [ -0.0021012600000000, -0.0011442800000000, -0.0004341000000000 ] - [ 0.0018870800000000, -0.0011239300000000, -0.0001094900000000 ] - [ 0.0020416100000000, -0.0012476100000000, -0.0004341000000000 ] - [ -0.0009525900000000, 0.0000203100000000, -0.0068320900000000 ] - [ -0.0005002200000000, 0.0012350700000000, -0.0009910600000000 ] - [ -0.0004718900000000, 0.0004007800000000, -0.0019817300000000 ] - [ -0.0022734800000000, -0.0002163600000000, -0.0020256600000000 ] - [ -0.0000237700000000, -0.0020873200000000, -0.0006033300000000 ] - [ -0.0000088200000000, -0.0021845000000000, -0.0001768500000000 ]- atom: 17 displacement: [ 0.0100000000000000, -0.0000000000099391, 0.0000000000000000 ] forces: - [ 0.0089557300000000, 0.0001147000000000, -0.0017081600000000 ] - [ -0.0004742300000000, -0.0015118100000000, 0.0012182300000000 ] - [ -0.0024991000000000, -0.0014815800000000, -0.0014080000000000 ] - [ -0.0019577400000000, 0.0100327700000000, 0.0058234600000000 ] - [ 0.0009608400000000, 0.0019269500000000, 0.0005817700000000 ] - [ -0.0111691900000000, -0.0023352100000000, 0.0028053200000000 ] - [ 0.0000751100000000, 0.0084325600000000, 0.0038589900000000 ] - [ -0.0014034800000000, 0.0012276600000000, 0.0000665800000000 ] - [ -0.0007059900000000, -0.0007492100000000, 0.0030669300000000 ] - [ 0.0071930400000000, -0.0080892800000000, -0.0064267200000000 ] - [ 0.0022267900000000, -0.0028026500000000, 0.0000418400000000 ] - [ 0.0016441400000000, -0.0003054400000000, 0.0009465200000000 ] - [ 0.0001272100000000, -0.0000209000000000, -0.0002886600000000 ] - [ -0.0003461000000000, 0.0004119800000000, -0.0002917800000000 ] - [ 0.0014321500000000, -0.0007687400000000, -0.0002911700000000 ] - [ 0.0000194400000000, -0.0000616800000000, -0.0002875300000000 ] - [ -0.1397704200000000, -0.0014682200000000, -0.0017621600000000 ] - [ 0.0019294900000000, 0.0000049100000000, -0.0032441000000000 ] - [ 0.0021391600000000, 0.0004673300000000, -0.0032376600000000 ] - [ 0.0021401800000000, -0.0004721800000000, -0.0032357500000000 ] - [ 0.0018756600000000, 0.0010622100000000, -0.0013398300000000 ] - [ 0.0007412300000000, 0.0011096700000000, -0.0016077900000000 ] - [ -0.0013009400000000, -0.0009425500000000, -0.0016451400000000 ] - [ 0.0003457900000000, -0.0010224400000000, -0.0006490800000000 ] - [ -0.0007049900000000, -0.0010901500000000, -0.0011783000000000 ] - [ -0.0027732700000000, -0.0017848300000000, -0.0019516000000000 ] - [ 0.0519760900000000, 0.0347798800000000, -0.0226905700000000 ] - [ 0.0004790300000000, 0.0030934100000000, 0.0008701300000000 ] - [ -0.0017485900000000, 0.0011924000000000, 0.0058267900000000 ] - [ -0.0005509900000000, -0.0000389400000000, 0.0058215100000000 ] - [ 0.0087472000000000, -0.0000615800000000, 0.0055436600000000 ] - [ -0.0001518300000000, -0.0001444800000000, 0.0058381200000000 ] - [ 0.0014238000000000, 0.0000668600000000, -0.0015116600000000 ] - [ 0.0023974400000000, -0.0000266700000000, -0.0019799900000000 ] - [ 0.0004193000000000, 0.0014295100000000, -0.0002108800000000 ] - [ 0.0005578700000000, 0.0020529000000000, -0.0019023400000000 ] - [ -0.0025135000000000, 0.0014151600000000, -0.0004361700000000 ] - [ -0.0018847500000000, 0.0014992000000000, 0.0006610700000000 ] - [ 0.0643364500000000, -0.0237477900000000, 0.0235509800000000 ] - [ -0.0007289700000000, -0.0013128800000000, -0.0016258000000000 ] - [ 0.0133904900000000, -0.0108363200000000, -0.0028102400000000 ] - [ 0.0016136600000000, -0.0014142400000000, -0.0000381000000000 ] - [ -0.0002689400000000, 0.0012490400000000, -0.0010383300000000 ] - [ -0.0003014700000000, -0.0017641000000000, 0.0002123800000000 ] - [ -0.0018940800000000, -0.0022906200000000, -0.0007455700000000 ] - [ -0.0015506900000000, 0.0000931700000000, -0.0014617700000000 ] - [ -0.0011881500000000, -0.0025250400000000, -0.0001588500000000 ] - [ -0.0012598800000000, -0.0025927300000000, 0.0004294100000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000099391, 0.0000000000000000 ] forces: - [ -0.0102496800000000, -0.0031524700000000, 0.0031641900000000 ] - [ -0.0008076300000000, -0.0015627300000000, 0.0002708000000000 ] - [ -0.0007889200000000, 0.0010560300000000, 0.0029035800000000 ] - [ -0.0013316500000000, -0.0104872500000000, -0.0043624900000000 ] - [ 0.0003312200000000, 0.0011297700000000, 0.0008993600000000 ] - [ 0.0124492900000000, 0.0053887000000000, -0.0012926400000000 ] - [ -0.0020724600000000, -0.0057983400000000, -0.0023958300000000 ] - [ -0.0006144900000000, 0.0014172300000000, 0.0014196900000000 ] - [ 0.0027148500000000, -0.0019027800000000, -0.0015639500000000 ] - [ -0.0051531200000000, 0.0054281500000000, 0.0078573100000000 ] - [ 0.0010403900000000, 0.0032161700000000, 0.0014235900000000 ] - [ 0.0016572800000000, 0.0007310200000000, 0.0005386600000000 ] - [ -0.0001413200000000, 0.0000404400000000, -0.0002894200000000 ] - [ 0.0003290700000000, -0.0003937700000000, -0.0002897000000000 ] - [ -0.0014149600000000, 0.0007363900000000, -0.0002901600000000 ] - [ -0.0000055700000000, 0.0000424900000000, -0.0002893400000000 ] - [ 0.1412638400000000, -0.0014693100000000, -0.0017494700000000 ] - [ -0.0019496000000000, 0.0000048300000000, -0.0032438400000000 ] - [ -0.0021242700000000, -0.0004650200000000, -0.0032369000000000 ] - [ -0.0021229500000000, 0.0004600100000000, -0.0032340700000000 ] - [ -0.0003369100000000, 0.0010893900000000, -0.0011532200000000 ] - [ 0.0007947900000000, 0.0010458100000000, -0.0008661100000000 ] - [ 0.0023694400000000, -0.0014267600000000, -0.0008388300000000 ] - [ 0.0007395100000000, -0.0013796300000000, -0.0018338000000000 ] - [ -0.0008298500000000, -0.0010618700000000, -0.0013087000000000 ] - [ 0.0012325600000000, -0.0003789500000000, -0.0005252200000000 ] - [ -0.0505407800000000, -0.0290211300000000, 0.0211992800000000 ] - [ -0.0003925800000000, 0.0012265100000000, -0.0014025800000000 ] - [ 0.0017494700000000, -0.0011893000000000, 0.0058272700000000 ] - [ 0.0005519000000000, 0.0000358200000000, 0.0058216600000000 ] - [ -0.0087711000000000, 0.0001066700000000, 0.0055442000000000 ] - [ 0.0001467600000000, 0.0001510700000000, 0.0058385500000000 ] - [ 0.0012016300000000, -0.0003300100000000, -0.0009729300000000 ] - [ 0.0002401700000000, -0.0002465200000000, -0.0005009400000000 ] - [ 0.0033692000000000, 0.0006553100000000, -0.0003270000000000 ] - [ 0.0032238900000000, 0.0000416300000000, 0.0013619900000000 ] - [ -0.0011900500000000, 0.0008123500000000, -0.0000963400000000 ] - [ -0.0018219900000000, 0.0007301100000000, -0.0011973200000000 ] - [ -0.0708540300000000, 0.0229177600000000, -0.0255371100000000 ] - [ -0.0030537600000000, -0.0007805300000000, 0.0010962100000000 ] - [ -0.0098069900000000, 0.0088674300000000, 0.0023749600000000 ] - [ 0.0020936400000000, -0.0008211200000000, -0.0004868600000000 ] - [ -0.0008132100000000, 0.0011507300000000, -0.0014469900000000 ] - [ -0.0007879900000000, 0.0041680400000000, -0.0026937300000000 ] - [ -0.0007228200000000, 0.0025750100000000, -0.0017389600000000 ] - [ -0.0010815700000000, 0.0001735800000000, -0.0010188400000000 ] - [ 0.0010991900000000, -0.0018036700000000, -0.0003820800000000 ] - [ 0.0011821700000000, -0.0017273400000000, -0.0009759300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016944600000000, 0.0009383200000000, -0.0037712500000000 ] - [ -0.0014385500000000, -0.0016560200000000, 0.0023242700000000 ] - [ -0.0096299900000000, -0.0077514700000000, 0.0041144100000000 ] - [ 0.0036509100000000, 0.0038362800000000, 0.0061611200000000 ] - [ -0.0018979800000000, 0.0122155500000000, 0.0041144100000000 ] - [ 0.0014968600000000, -0.0050799200000000, 0.0061611200000000 ] - [ -0.0000346200000000, -0.0019366000000000, -0.0037712500000000 ] - [ -0.0007148800000000, 0.0020738200000000, 0.0023242700000000 ] - [ 0.0115279700000000, -0.0044640800000000, 0.0041144100000000 ] - [ -0.0051477700000000, 0.0012436400000000, 0.0061611200000000 ] - [ -0.0016598400000000, 0.0009982900000000, -0.0037712500000000 ] - [ 0.0021534200000000, -0.0004178100000000, 0.0023242700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002001000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004054100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004306600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001835700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1982638700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037335000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012345100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012361900000000 ] - [ 0.0012934800000000, 0.0003629300000000, 0.0008202000000000 ] - [ 0.0006561800000000, 0.0010760900000000, -0.0030581400000000 ] - [ -0.0003324300000000, -0.0013016500000000, 0.0008202000000000 ] - [ 0.0006038300000000, -0.0011063100000000, -0.0030581400000000 ] - [ -0.0014306500000000, -0.0014733500000000, -0.0007789200000000 ] - [ -0.0008652500000000, -0.0012744300000000, -0.0016359400000000 ] - [ -0.0222834300000000, -0.0137080100000000, 0.0210584600000000 ] - [ -0.0006553900000000, 0.0008429700000000, -0.0037700600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056266000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061733100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1180305900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043061800000000 ] - [ 0.0019912800000000, -0.0005023000000000, -0.0007789200000000 ] - [ 0.0015363200000000, -0.0001121200000000, -0.0016359400000000 ] - [ 0.0021689000000000, 0.0009418200000000, -0.0000351800000000 ] - [ 0.0019666500000000, 0.0004227700000000, -0.0003547000000000 ] - [ -0.0019000900000000, 0.0014074100000000, -0.0000351800000000 ] - [ -0.0013494500000000, 0.0014917800000000, -0.0003547000000000 ] - [ 0.0230132000000000, -0.0124440100000000, 0.0210584600000000 ] - [ -0.0004023300000000, -0.0009890700000000, -0.0037700600000000 ] - [ -0.0007297700000000, 0.0261520200000000, 0.0210584600000000 ] - [ 0.0010577300000000, 0.0001461000000000, -0.0037700600000000 ] - [ -0.0005606300000000, 0.0019756500000000, -0.0007789200000000 ] - [ -0.0006710600000000, 0.0013865500000000, -0.0016359400000000 ] - [ -0.0009610500000000, 0.0009387200000000, 0.0008202000000000 ] - [ -0.0012600100000000, 0.0000302200000000, -0.0030581400000000 ] - [ -0.0002688000000000, -0.0023492300000000, -0.0000351800000000 ] - [ -0.0006171900000000, -0.0019145500000000, -0.0003547000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0029828600000000, -0.0040337400000000, 0.0052302500000000 ] - [ 0.0001562000000000, -0.0014322300000000, -0.0008349600000000 ] - [ 0.0062873100000000, 0.0073007800000000, -0.0026008500000000 ] - [ -0.0070057900000000, -0.0043106700000000, -0.0046792800000000 ] - [ 0.0031790100000000, -0.0090953600000000, -0.0026008500000000 ] - [ -0.0002302500000000, 0.0082225300000000, -0.0046792800000000 ] - [ -0.0020018900000000, 0.0046001100000000, 0.0052302500000000 ] - [ -0.0013184500000000, 0.0005808400000000, -0.0008349600000000 ] - [ -0.0094663200000000, 0.0017945800000000, -0.0026008500000000 ] - [ 0.0072360500000000, -0.0039118600000000, -0.0046792800000000 ] - [ 0.0049847600000000, -0.0005663600000000, 0.0052302500000000 ] - [ 0.0011622500000000, 0.0008513900000000, -0.0008349600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003791700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001770300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010052100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003982100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1860399300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0102677600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052303900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052320900000000 ] - [ 0.0002475800000000, 0.0017876500000000, -0.0032955300000000 ] - [ 0.0008845100000000, 0.0010729400000000, 0.0005688300000000 ] - [ 0.0014243600000000, -0.0011082400000000, -0.0032955300000000 ] - [ 0.0004869400000000, -0.0013024800000000, 0.0005688300000000 ] - [ -0.0001133100000000, -0.0006820800000000, -0.0017012100000000 ] - [ -0.0006818100000000, -0.0008916800000000, -0.0008471300000000 ] - [ 0.0227053600000000, 0.0182851500000000, -0.0215008000000000 ] - [ 0.0007369200000000, 0.0034873900000000, 0.0032423900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060264200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054678200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1008263100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073250800000000 ] - [ 0.0006473500000000, 0.0002429100000000, -0.0017012100000000 ] - [ 0.0011131200000000, -0.0001446200000000, -0.0008471300000000 ] - [ 0.0016230200000000, 0.0011474300000000, -0.0005074600000000 ] - [ 0.0018095500000000, 0.0016741700000000, -0.0001886100000000 ] - [ -0.0018052100000000, 0.0008318600000000, -0.0005074600000000 ] - [ -0.0023546500000000, 0.0007300300000000, -0.0001886100000000 ] - [ -0.0271880900000000, 0.0105208400000000, -0.0215008000000000 ] - [ -0.0033886200000000, -0.0011055000000000, 0.0032423900000000 ] - [ 0.0044827300000000, -0.0288059900000000, -0.0215008000000000 ] - [ 0.0026517100000000, -0.0023818800000000, 0.0032423900000000 ] - [ -0.0005340400000000, 0.0004391700000000, -0.0017012100000000 ] - [ -0.0004313100000000, 0.0010363000000000, -0.0008471300000000 ] - [ -0.0016719400000000, -0.0006794100000000, -0.0032955300000000 ] - [ -0.0013714500000000, 0.0002295400000000, 0.0005688300000000 ] - [ 0.0001822000000000, -0.0019792900000000, -0.0005074600000000 ] - [ 0.0005451000000000, -0.0024042000000000, -0.0001886100000000 ]- atom: 21 displacement: [ 0.0100000000000000, -0.0000000000099391, 0.0000000000000000 ] forces: - [ 0.0003698900000000, -0.0024582000000000, 0.0002994400000000 ] - [ -0.0003564600000000, -0.0016810200000000, 0.0007803400000000 ] - [ -0.0021889900000000, -0.0010971600000000, 0.0000020700000000 ] - [ -0.0027701400000000, -0.0016758700000000, 0.0008862000000000 ] - [ 0.0050914700000000, 0.0021524500000000, -0.0004733100000000 ] - [ 0.0048525600000000, 0.0010647200000000, 0.0000388500000000 ] - [ 0.0266388400000000, 0.0046482500000000, -0.0015341200000000 ] - [ -0.0013461900000000, 0.0020186200000000, 0.0006344800000000 ] - [ 0.0008855300000000, -0.0002698600000000, 0.0014515200000000 ] - [ 0.0008223700000000, 0.0004503700000000, 0.0006025100000000 ] - [ 0.0232620500000000, -0.0090091700000000, 0.0018383200000000 ] - [ 0.0013215700000000, -0.0001303200000000, 0.0006460400000000 ] - [ 0.0001785300000000, -0.0000470100000000, -0.0001025800000000 ] - [ 0.0002440100000000, 0.0000464900000000, -0.0004707400000000 ] - [ 0.0011484100000000, 0.0079712400000000, 0.0009468000000000 ] - [ 0.0001256600000000, -0.0000013900000000, -0.0003344500000000 ] - [ 0.0010945700000000, 0.0014446500000000, -0.0027251900000000 ] - [ -0.0000326100000000, -0.0000781300000000, -0.0033524100000000 ] - [ -0.0020017200000000, 0.0016767600000000, -0.0031521000000000 ] - [ 0.0000752100000000, -0.0001761400000000, -0.0025647600000000 ] - [ -0.0849979600000000, 0.0008056800000000, 0.0029309300000000 ] - [ 0.0001511600000000, 0.0010508700000000, -0.0011692200000000 ] - [ 0.0014947200000000, -0.0060985800000000, -0.0014986200000000 ] - [ 0.0003471100000000, -0.0015852500000000, -0.0012952000000000 ] - [ -0.0012172200000000, -0.0008634800000000, -0.0012316600000000 ] - [ -0.0012167600000000, -0.0011210100000000, -0.0011697600000000 ] - [ 0.0022173100000000, -0.0037823500000000, -0.0032633900000000 ] - [ -0.0002113800000000, 0.0020872900000000, -0.0003058900000000 ] - [ 0.0031147800000000, -0.0005515100000000, 0.0046457600000000 ] - [ 0.0006827400000000, -0.0002309700000000, 0.0054215500000000 ] - [ -0.0000085700000000, -0.0001938600000000, 0.0058273800000000 ] - [ 0.0000828400000000, 0.0001109000000000, 0.0059554300000000 ] - [ 0.0020195300000000, -0.0011751000000000, -0.0042441700000000 ] - [ 0.0020646800000000, -0.0022171800000000, 0.0029955700000000 ] - [ 0.0076323100000000, 0.0021117800000000, -0.0027196100000000 ] - [ 0.0020799900000000, 0.0011780300000000, -0.0005307400000000 ] - [ 0.0029342400000000, 0.0023244900000000, -0.0001025900000000 ] - [ -0.0012042600000000, 0.0011990900000000, -0.0004417700000000 ] - [ -0.0016817700000000, 0.0017563200000000, 0.0004194600000000 ] - [ -0.0019378700000000, -0.0012272400000000, -0.0001180700000000 ] - [ 0.0035445700000000, -0.0036741900000000, 0.0009555700000000 ] - [ 0.0020364700000000, -0.0012450000000000, -0.0002225900000000 ] - [ 0.0015000800000000, 0.0025349200000000, 0.0029743100000000 ] - [ 0.0003128900000000, 0.0021496200000000, -0.0054163900000000 ] - [ 0.0023048700000000, 0.0065852900000000, -0.0013138000000000 ] - [ -0.0014326000000000, 0.0005647500000000, -0.0010195500000000 ] - [ 0.0019047100000000, -0.0030663000000000, 0.0006737800000000 ] - [ 0.0000688600000000, -0.0022762600000000, -0.0001536100000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000099391, 0.0000000000000000 ] forces: - [ -0.0016536800000000, -0.0006105600000000, 0.0011817000000000 ] - [ -0.0009290600000000, -0.0014003400000000, 0.0007025600000000 ] - [ -0.0011166800000000, 0.0006579000000000, 0.0014744200000000 ] - [ -0.0005350400000000, 0.0012396000000000, 0.0006024100000000 ] - [ -0.0038055200000000, 0.0009298600000000, 0.0019577900000000 ] - [ -0.0035706700000000, 0.0020255200000000, 0.0014204100000000 ] - [ -0.0270214700000000, -0.0018256600000000, 0.0029378700000000 ] - [ -0.0006719700000000, 0.0006346600000000, 0.0008492100000000 ] - [ 0.0011462600000000, -0.0023764800000000, 0.0000267800000000 ] - [ 0.0012029100000000, -0.0031102600000000, 0.0008779900000000 ] - [ -0.0211887500000000, 0.0100376400000000, -0.0003925700000000 ] - [ 0.0019842400000000, 0.0005568400000000, 0.0008370500000000 ] - [ -0.0001937000000000, 0.0000624300000000, -0.0004744400000000 ] - [ -0.0002592900000000, -0.0000287700000000, -0.0001084600000000 ] - [ -0.0012262300000000, -0.0081090000000000, -0.0015226100000000 ] - [ -0.0001095200000000, -0.0000164000000000, -0.0002404900000000 ] - [ -0.0011210900000000, -0.0014683200000000, -0.0037712600000000 ] - [ 0.0000171200000000, 0.0000821900000000, -0.0031236700000000 ] - [ 0.0020004900000000, -0.0016616700000000, -0.0033355700000000 ] - [ -0.0000530700000000, 0.0001643200000000, -0.0038807800000000 ] - [ 0.0861979100000000, 0.0007086800000000, -0.0052945400000000 ] - [ 0.0013825200000000, 0.0011015500000000, -0.0013144000000000 ] - [ -0.0003813100000000, 0.0036792900000000, -0.0009845600000000 ] - [ 0.0007435600000000, -0.0008201300000000, -0.0011881200000000 ] - [ -0.0003204000000000, -0.0013004300000000, -0.0012485800000000 ] - [ -0.0003193800000000, -0.0010458700000000, -0.0013116300000000 ] - [ -0.0021457700000000, 0.0080979400000000, 0.0027313700000000 ] - [ 0.0002863500000000, 0.0022377600000000, -0.0002309100000000 ] - [ -0.0030924900000000, 0.0005257300000000, 0.0069675600000000 ] - [ -0.0006808500000000, 0.0002291600000000, 0.0062313800000000 ] - [ 0.0000094300000000, 0.0002102600000000, 0.0058182800000000 ] - [ -0.0000840100000000, -0.0001039700000000, 0.0056915400000000 ] - [ 0.0006341200000000, 0.0009064200000000, 0.0017732100000000 ] - [ 0.0005905300000000, 0.0019593200000000, -0.0054942300000000 ] - [ -0.0038852800000000, -0.0000539100000000, 0.0022257900000000 ] - [ 0.0017095000000000, 0.0009133300000000, -0.0000033300000000 ] - [ -0.0066236400000000, -0.0000931500000000, -0.0003802600000000 ] - [ -0.0025002500000000, 0.0010353500000000, -0.0000903100000000 ] - [ -0.0020959700000000, -0.0038453300000000, -0.0009456200000000 ] - [ -0.0018323000000000, -0.0008510800000000, -0.0004165000000000 ] - [ 0.0001398100000000, 0.0014810900000000, -0.0014978500000000 ] - [ 0.0016688000000000, -0.0009842400000000, -0.0003089900000000 ] - [ -0.0025974900000000, -0.0001263500000000, -0.0054296200000000 ] - [ -0.0014122000000000, 0.0002630700000000, 0.0028985200000000 ] - [ -0.0049378800000000, -0.0062911300000000, -0.0011698700000000 ] - [ -0.0012055700000000, -0.0002984200000000, -0.0014663800000000 ] - [ -0.0019894900000000, -0.0012721700000000, -0.0011982100000000 ] - [ -0.0001535300000000, -0.0020462800000000, -0.0003820700000000 ]- atom: 21 displacement: [ -0.0049999999871357, 0.0086602540452716, 0.0000000000000000 ] forces: - [ -0.0018978500000000, -0.0024481300000000, 0.0010602200000000 ] - [ -0.0009141000000000, -0.0015904100000000, 0.0007408000000000 ] - [ -0.0018154300000000, -0.0002191700000000, 0.0006737500000000 ] - [ -0.0012848700000000, -0.0004178500000000, 0.0006679300000000 ] - [ -0.0017982000000000, 0.0050010100000000, 0.0000690500000000 ] - [ -0.0014359200000000, 0.0048734100000000, 0.0010678700000000 ] - [ -0.0133769700000000, 0.0029580400000000, 0.0019987000000000 ] - [ -0.0005828600000000, 0.0011667200000000, 0.0009598400000000 ] - [ 0.0017088400000000, -0.0025048200000000, -0.0001924700000000 ] - [ 0.0015380300000000, -0.0033581800000000, 0.0009575500000000 ] - [ -0.0163298500000000, 0.0108304400000000, -0.0009116600000000 ] - [ 0.0016698600000000, 0.0006539400000000, 0.0007981100000000 ] - [ -0.0000357400000000, 0.0001510000000000, 0.0003617000000000 ] - [ -0.0001891900000000, 0.0003138300000000, -0.0010711500000000 ] - [ 0.0065341100000000, 0.0392152500000000, -0.0006393500000000 ] - [ -0.0000270100000000, 0.0001060300000000, -0.0002381900000000 ] - [ -0.0005719500000000, -0.0024484400000000, -0.0041117600000000 ] - [ 0.0000320800000000, -0.0001970600000000, -0.0031803200000000 ] - [ 0.0003939300000000, 0.0005155600000000, -0.0031224400000000 ] - [ -0.0000353700000000, 0.0002847000000000, -0.0032249400000000 ] - [ 0.0437150100000000, -0.0770123100000000, -0.0031283600000000 ] - [ 0.0010502000000000, 0.0004164000000000, -0.0017278400000000 ] - [ -0.0017239700000000, 0.0086981300000000, -0.0009365700000000 ] - [ 0.0006752000000000, -0.0009040400000000, -0.0011038500000000 ] - [ -0.0005676600000000, -0.0012756300000000, -0.0011212900000000 ] - [ -0.0003483300000000, -0.0011484000000000, -0.0012133800000000 ] - [ -0.0054835800000000, 0.0101457500000000, 0.0044324300000000 ] - [ -0.0001055600000000, 0.0023656900000000, -0.0004230800000000 ] - [ -0.0017135600000000, 0.0000684200000000, 0.0059906700000000 ] - [ -0.0001892100000000, -0.0001018500000000, 0.0059629300000000 ] - [ 0.0000085300000000, 0.0021237500000000, 0.0050715500000000 ] - [ -0.0000835900000000, 0.0000606800000000, 0.0056768300000000 ] - [ 0.0001221600000000, 0.0001931900000000, 0.0024283800000000 ] - [ 0.0000955200000000, 0.0015382300000000, -0.0056864400000000 ] - [ 0.0013456300000000, -0.0003127200000000, 0.0003224600000000 ] - [ 0.0019686600000000, 0.0008616600000000, -0.0001034300000000 ] - [ -0.0050482000000000, 0.0003599300000000, 0.0003682100000000 ] - [ -0.0022230900000000, 0.0010687100000000, -0.0002840300000000 ] - [ -0.0002703100000000, 0.0019735900000000, 0.0011004400000000 ] - [ -0.0016378800000000, -0.0005998000000000, -0.0004997100000000 ] - [ 0.0005996900000000, 0.0009541900000000, -0.0012836900000000 ] - [ 0.0016786800000000, -0.0008218900000000, -0.0003673400000000 ] - [ -0.0013897400000000, 0.0000170400000000, -0.0024873400000000 ] - [ -0.0002324600000000, 0.0003705200000000, -0.0006605200000000 ] - [ -0.0000135000000000, 0.0019552700000000, -0.0007858000000000 ] - [ -0.0012430000000000, -0.0000594400000000, -0.0013324100000000 ] - [ -0.0004617400000000, -0.0015680400000000, -0.0004956700000000 ] - [ -0.0001054400000000, -0.0022528800000000, -0.0003763800000000 ]- atom: 21 displacement: [ 0.0049999999871357, -0.0086602540452716, 0.0000000000000000 ] forces: - [ 0.0005990600000000, -0.0006103000000000, 0.0004178000000000 ] - [ -0.0003707300000000, -0.0015016000000000, 0.0007407400000000 ] - [ -0.0014870500000000, -0.0002125400000000, 0.0008153200000000 ] - [ -0.0020258300000000, -0.0000086000000000, 0.0008086800000000 ] - [ 0.0030707100000000, -0.0018885500000000, 0.0013631900000000 ] - [ 0.0027143100000000, -0.0017874600000000, 0.0003906600000000 ] - [ 0.0115719700000000, -0.0002315100000000, -0.0005369600000000 ] - [ -0.0014479700000000, 0.0014867700000000, 0.0005169300000000 ] - [ 0.0003133100000000, -0.0001531600000000, 0.0016700600000000 ] - [ 0.0004919300000000, 0.0006991600000000, 0.0005231600000000 ] - [ 0.0187252400000000, -0.0100950000000000, 0.0023436500000000 ] - [ 0.0016462000000000, -0.0002182000000000, 0.0006798300000000 ] - [ 0.0000245400000000, -0.0001339000000000, -0.0009335700000000 ] - [ 0.0001768300000000, -0.0002977100000000, 0.0004880700000000 ] - [ -0.0060254800000000, -0.0375285300000000, 0.0001058400000000 ] - [ 0.0000415200000000, -0.0001249700000000, -0.0003373300000000 ] - [ 0.0005589500000000, 0.0024380700000000, -0.0023601900000000 ] - [ -0.0000507700000000, 0.0002032000000000, -0.0032993800000000 ] - [ -0.0003886900000000, -0.0005009800000000, -0.0033620000000000 ] - [ 0.0000541200000000, -0.0002946700000000, -0.0032488800000000 ] - [ -0.0419334500000000, 0.0770076200000000, 0.0007874500000000 ] - [ 0.0004856800000000, 0.0017215000000000, -0.0007507900000000 ] - [ 0.0027291200000000, -0.0109399400000000, -0.0015493200000000 ] - [ 0.0004028000000000, -0.0014870500000000, -0.0013809100000000 ] - [ -0.0009609400000000, -0.0008662700000000, -0.0013645600000000 ] - [ -0.0011825600000000, -0.0010032700000000, -0.0012657300000000 ] - [ 0.0056646700000000, -0.0059167500000000, -0.0050494800000000 ] - [ 0.0001905600000000, 0.0019601900000000, -0.0001085500000000 ] - [ 0.0017058100000000, -0.0000768100000000, 0.0056613300000000 ] - [ 0.0001916800000000, 0.0000979300000000, 0.0056854900000000 ] - [ -0.0000120300000000, -0.0021554600000000, 0.0065952400000000 ] - [ 0.0000822900000000, -0.0000547800000000, 0.0059751800000000 ] - [ 0.0024746100000000, -0.0004513700000000, -0.0048674500000000 ] - [ 0.0025139800000000, -0.0018053600000000, 0.0031739200000000 ] - [ 0.0024811100000000, 0.0023908500000000, -0.0008603100000000 ] - [ 0.0018188400000000, 0.0012269100000000, -0.0004233000000000 ] - [ 0.0013286900000000, 0.0018758900000000, -0.0008701400000000 ] - [ -0.0014861700000000, 0.0011693900000000, -0.0002462800000000 ] - [ -0.0035403000000000, -0.0040747600000000, -0.0016434900000000 ] - [ -0.0021436900000000, -0.0014857500000000, -0.0000261800000000 ] - [ 0.0030933900000000, -0.0031668000000000, 0.0007500700000000 ] - [ 0.0020259900000000, -0.0014139200000000, -0.0001611700000000 ] - [ 0.0003051000000000, 0.0023746800000000, -0.0000022400000000 ] - [ -0.0008586300000000, 0.0020218900000000, -0.0018045600000000 ] - [ -0.0025982700000000, -0.0016936400000000, -0.0016985900000000 ] - [ -0.0013750100000000, 0.0003309300000000, -0.0011493700000000 ] - [ 0.0003872900000000, -0.0027577900000000, -0.0000369300000000 ] - [ 0.0000172800000000, -0.0020675900000000, -0.0001549600000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006736100000000, -0.0008256000000000, 0.0017528600000000 ] - [ -0.0001288300000000, -0.0016351100000000, -0.0002545600000000 ] - [ -0.0023370300000000, -0.0012776800000000, 0.0013499300000000 ] - [ -0.0011589100000000, 0.0007603800000000, 0.0004461500000000 ] - [ 0.0012018200000000, -0.0006935500000000, 0.0158920100000000 ] - [ 0.0009051100000000, 0.0015365800000000, 0.0031494500000000 ] - [ -0.0014964800000000, 0.0020311000000000, 0.0057506700000000 ] - [ -0.0012559800000000, 0.0015082400000000, -0.0022530400000000 ] - [ 0.0009431400000000, -0.0025134700000000, 0.0012227500000000 ] - [ 0.0008431100000000, -0.0001662800000000, 0.0003211600000000 ] - [ 0.0018293100000000, -0.0020638900000000, 0.0057453400000000 ] - [ 0.0017639600000000, 0.0001219300000000, -0.0022891900000000 ] - [ 0.0001831900000000, 0.0005549700000000, 0.0004472000000000 ] - [ -0.0000912100000000, -0.0004384600000000, 0.0005016100000000 ] - [ 0.0002458500000000, 0.0013891500000000, 0.0052880000000000 ] - [ -0.0000161200000000, 0.0000525900000000, -0.0005342800000000 ] - [ -0.0001047100000000, -0.0005102300000000, -0.0011737300000000 ] - [ -0.0003827000000000, 0.0004784800000000, -0.0050547100000000 ] - [ 0.0007223400000000, -0.0012725200000000, -0.0036276000000000 ] - [ -0.0000551800000000, -0.0002771000000000, -0.0027892000000000 ] - [ 0.0049335300000000, 0.0015398700000000, -0.0508427400000000 ] - [ 0.0008425400000000, 0.0005690700000000, 0.0028791400000000 ] - [ 0.0009986300000000, -0.0014032100000000, -0.0036786100000000 ] - [ 0.0004565200000000, -0.0014085300000000, -0.0001421300000000 ] - [ -0.0008385500000000, -0.0011464000000000, -0.0014139800000000 ] - [ -0.0007762400000000, -0.0012228100000000, -0.0014065500000000 ] - [ -0.0026708900000000, 0.0060103400000000, 0.0004153700000000 ] - [ 0.0008702300000000, 0.0013993200000000, 0.0004595400000000 ] - [ 0.0004230400000000, -0.0001914400000000, 0.0053653300000000 ] - [ -0.0000873800000000, 0.0000473200000000, 0.0061187800000000 ] - [ 0.0000611000000000, -0.0012236300000000, 0.0046208300000000 ] - [ -0.0002004300000000, 0.0008807000000000, 0.0067812900000000 ] - [ -0.0022950300000000, 0.0026154600000000, 0.0033175300000000 ] - [ 0.0042536200000000, -0.0032592200000000, 0.0031544500000000 ] - [ -0.0017046900000000, 0.0010003800000000, -0.0000911600000000 ] - [ 0.0026288300000000, 0.0011564900000000, 0.0000053200000000 ] - [ -0.0014666900000000, 0.0010533600000000, -0.0014228900000000 ] - [ -0.0022261200000000, 0.0013539000000000, 0.0001936500000000 ] - [ -0.0010734300000000, 0.0013038800000000, -0.0006278500000000 ] - [ -0.0032812800000000, -0.0028935200000000, 0.0008131700000000 ] - [ 0.0018046800000000, -0.0008499300000000, -0.0006810400000000 ] - [ 0.0019371800000000, -0.0008845900000000, 0.0001771900000000 ] - [ 0.0039160800000000, 0.0035543600000000, 0.0031951100000000 ] - [ -0.0041613400000000, -0.0001586200000000, 0.0032696600000000 ] - [ -0.0013722100000000, -0.0002128000000000, -0.0036811100000000 ] - [ -0.0014068000000000, 0.0000215700000000, -0.0001401600000000 ] - [ -0.0005344600000000, -0.0021276000000000, -0.0005297600000000 ] - [ 0.0000324900000000, -0.0022832900000000, 0.0000008100000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006008700000000, -0.0022549300000000, -0.0002686000000000 ] - [ -0.0011452100000000, -0.0014642900000000, 0.0017367800000000 ] - [ -0.0009846100000000, 0.0008395900000000, 0.0001525600000000 ] - [ -0.0021638100000000, -0.0012062700000000, 0.0010202700000000 ] - [ 0.0000526600000000, 0.0035021800000000, -0.0135202100000000 ] - [ 0.0003485900000000, 0.0014150900000000, -0.0021887100000000 ] - [ -0.0005929900000000, 0.0005886200000000, -0.0042488000000000 ] - [ -0.0007857700000000, 0.0011513000000000, 0.0037384900000000 ] - [ 0.0010889400000000, -0.0001477800000000, 0.0002784000000000 ] - [ 0.0011967400000000, -0.0025004900000000, 0.0011463200000000 ] - [ 0.0015200300000000, 0.0024664200000000, -0.0042616300000000 ] - [ 0.0015605500000000, 0.0003180200000000, 0.0037725400000000 ] - [ -0.0001955400000000, -0.0005293700000000, -0.0010266400000000 ] - [ 0.0000774600000000, 0.0004604600000000, -0.0010785600000000 ] - [ -0.0002567700000000, -0.0015757800000000, -0.0059119500000000 ] - [ 0.0000308800000000, -0.0000724600000000, -0.0000391100000000 ] - [ 0.0000821500000000, 0.0005289500000000, -0.0052885600000000 ] - [ 0.0003590200000000, -0.0004616200000000, -0.0014294000000000 ] - [ -0.0007045500000000, 0.0012592200000000, -0.0028402500000000 ] - [ 0.0000747600000000, 0.0002696300000000, -0.0037114600000000 ] - [ -0.0032932700000000, 0.0013052900000000, 0.0480164600000000 ] - [ 0.0006960600000000, 0.0016055000000000, -0.0053645200000000 ] - [ 0.0000833800000000, -0.0010406600000000, 0.0012010200000000 ] - [ 0.0006329300000000, -0.0009931500000000, -0.0023397000000000 ] - [ -0.0006961300000000, -0.0010020200000000, -0.0010749400000000 ] - [ -0.0007596200000000, -0.0009299000000000, -0.0010680100000000 ] - [ 0.0027646600000000, -0.0016916900000000, -0.0009335100000000 ] - [ -0.0007752200000000, 0.0029115800000000, -0.0009935700000000 ] - [ -0.0004304000000000, 0.0001996900000000, 0.0063029400000000 ] - [ 0.0000892400000000, -0.0000477600000000, 0.0055224400000000 ] - [ -0.0000605100000000, 0.0012123300000000, 0.0070183200000000 ] - [ 0.0002050900000000, -0.0008964900000000, 0.0048721800000000 ] - [ 0.0048734600000000, -0.0028471300000000, -0.0057568600000000 ] - [ -0.0016673600000000, 0.0030266500000000, -0.0056793800000000 ] - [ 0.0054775400000000, 0.0010915200000000, -0.0004550300000000 ] - [ 0.0011420400000000, 0.0009377500000000, -0.0005308300000000 ] - [ -0.0022428900000000, 0.0011774800000000, 0.0008680700000000 ] - [ -0.0014779400000000, 0.0008758400000000, -0.0007245100000000 ] - [ -0.0027126400000000, -0.0034100100000000, 0.0001084400000000 ] - [ -0.0005218700000000, 0.0007728300000000, -0.0013331400000000 ] - [ 0.0019139500000000, -0.0013965300000000, 0.0001553300000000 ] - [ 0.0017704700000000, -0.0013478300000000, -0.0007123900000000 ] - [ -0.0049425100000000, -0.0011348700000000, -0.0056379700000000 ] - [ 0.0031362400000000, 0.0025763600000000, -0.0058054800000000 ] - [ -0.0012710400000000, 0.0004388200000000, 0.0011983900000000 ] - [ -0.0012294400000000, 0.0002464400000000, -0.0023379400000000 ] - [ 0.0004473200000000, -0.0021892600000000, -0.0000149900000000 ] - [ -0.0001132000000000, -0.0020372800000000, -0.0005322900000000 ]- atom: 27 displacement: [ 0.0100000000000000, -0.0000000000099391, 0.0000000000000000 ] forces: - [ -0.0048882500000000, -0.0019828000000000, 0.0015918300000000 ] - [ -0.0012770700000000, -0.0012475900000000, 0.0007144900000000 ] - [ -0.0026332900000000, -0.0009668700000000, 0.0007442100000000 ] - [ -0.0029709400000000, -0.0025391300000000, -0.0003362300000000 ] - [ 0.0005919000000000, 0.0020242000000000, 0.0009312500000000 ] - [ 0.0141369800000000, -0.0017022100000000, 0.0073869200000000 ] - [ 0.0006855900000000, 0.0007240000000000, 0.0012024900000000 ] - [ -0.0005214800000000, 0.0010070300000000, 0.0014084400000000 ] - [ 0.0022216000000000, -0.0012967900000000, 0.0002930400000000 ] - [ 0.0042188800000000, -0.0046497000000000, -0.0030718700000000 ] - [ 0.0019877300000000, 0.0007654800000000, 0.0011162800000000 ] - [ 0.0016687700000000, 0.0000785300000000, 0.0007314400000000 ] - [ 0.0000395700000000, 0.0000359400000000, -0.0002788600000000 ] - [ 0.0003767800000000, -0.0001351000000000, -0.0003082100000000 ] - [ -0.0002261400000000, 0.0002390900000000, -0.0002642500000000 ] - [ -0.0000029500000000, 0.0000635100000000, -0.0002587100000000 ] - [ 0.0505732700000000, 0.0319973000000000, -0.0252342300000000 ] - [ 0.0004289700000000, 0.0006906300000000, -0.0039403200000000 ] - [ -0.0012100800000000, -0.0010767400000000, -0.0026544200000000 ] - [ -0.0011332300000000, -0.0005853100000000, -0.0030150600000000 ] - [ 0.0029500300000000, -0.0040752300000000, -0.0039519600000000 ] - [ 0.0005224100000000, 0.0007680000000000, -0.0004227800000000 ] - [ 0.0023449600000000, -0.0049463400000000, 0.0003967900000000 ] - [ 0.0008034700000000, -0.0011956600000000, -0.0021365000000000 ] - [ -0.0006585200000000, -0.0010856600000000, -0.0013152600000000 ] - [ 0.0011786000000000, -0.0004551100000000, -0.0007556800000000 ] - [ -0.0884902600000000, -0.0247481700000000, 0.0218314700000000 ] - [ -0.0002648100000000, 0.0019633600000000, -0.0002774100000000 ] - [ 0.0019471300000000, 0.0009962900000000, 0.0058784100000000 ] - [ 0.0004939400000000, 0.0004148400000000, 0.0062815200000000 ] - [ 0.0002775600000000, 0.0014299900000000, 0.0042572600000000 ] - [ -0.0002651000000000, 0.0006052400000000, 0.0086683100000000 ] - [ 0.0014850500000000, -0.0004948100000000, -0.0012207600000000 ] - [ 0.0025131600000000, -0.0034174700000000, -0.0011013400000000 ] - [ 0.0024744200000000, 0.0009707900000000, -0.0003222400000000 ] - [ 0.0029820500000000, 0.0010773800000000, 0.0000319100000000 ] - [ -0.0013663700000000, 0.0014319100000000, -0.0001464900000000 ] - [ -0.0017666700000000, 0.0014785800000000, -0.0001426200000000 ] - [ 0.0097098700000000, 0.0022098600000000, -0.0024470900000000 ] - [ -0.0015186100000000, -0.0011628800000000, -0.0003015300000000 ] - [ 0.0012985100000000, 0.0026606400000000, -0.0005564200000000 ] - [ 0.0015847200000000, -0.0006321300000000, -0.0003575700000000 ] - [ -0.0007384300000000, 0.0012910100000000, -0.0009664300000000 ] - [ -0.0014466100000000, 0.0039475200000000, -0.0029932000000000 ] - [ -0.0015386500000000, 0.0015991900000000, -0.0014527100000000 ] - [ -0.0011718800000000, 0.0002428400000000, -0.0014852600000000 ] - [ 0.0022946500000000, -0.0008989800000000, 0.0014548900000000 ] - [ 0.0022987300000000, -0.0014184600000000, -0.0032055500000000 ]- atom: 27 displacement: [ -0.0100000000000000, 0.0000000000099391, 0.0000000000000000 ] forces: - [ 0.0035808400000000, -0.0010975500000000, -0.0001345100000000 ] - [ -0.0000084200000000, -0.0018414900000000, 0.0007686000000000 ] - [ -0.0006912500000000, 0.0005264200000000, 0.0007390400000000 ] - [ -0.0003535000000000, 0.0021168100000000, 0.0018250100000000 ] - [ 0.0006872900000000, 0.0010736200000000, 0.0005564700000000 ] - [ -0.0132476700000000, 0.0050825300000000, -0.0062228500000000 ] - [ -0.0027007600000000, 0.0019448400000000, 0.0002799000000000 ] - [ -0.0015094000000000, 0.0016431400000000, 0.0000736800000000 ] - [ -0.0001842300000000, -0.0013609400000000, 0.0011861100000000 ] - [ -0.0022399400000000, 0.0019853900000000, 0.0045477900000000 ] - [ 0.0013285600000000, -0.0003311000000000, 0.0003661300000000 ] - [ 0.0016488900000000, 0.0003507400000000, 0.0007482000000000 ] - [ -0.0000539900000000, -0.0000163500000000, -0.0003024400000000 ] - [ -0.0003918200000000, 0.0001572600000000, -0.0002732400000000 ] - [ 0.0002384000000000, -0.0002593300000000, -0.0003026900000000 ] - [ 0.0000181000000000, -0.0000844300000000, -0.0003246800000000 ] - [ -0.0519472200000000, -0.0335164400000000, 0.0197686600000000 ] - [ -0.0004452100000000, -0.0006816700000000, -0.0025449800000000 ] - [ 0.0012282700000000, 0.0010647200000000, -0.0038129000000000 ] - [ 0.0011502100000000, 0.0005726400000000, -0.0034624300000000 ] - [ -0.0014172400000000, 0.0062725300000000, 0.0014874800000000 ] - [ 0.0010156700000000, 0.0013901700000000, -0.0020650300000000 ] - [ -0.0012609000000000, 0.0025024000000000, -0.0028622700000000 ] - [ 0.0002851400000000, -0.0012068400000000, -0.0003382400000000 ] - [ -0.0008766200000000, -0.0010661800000000, -0.0011656200000000 ] - [ -0.0027115300000000, -0.0017187100000000, -0.0017333300000000 ] - [ 0.0905341400000000, 0.0303890600000000, -0.0230736700000000 ] - [ 0.0003452200000000, 0.0023552700000000, -0.0002550800000000 ] - [ -0.0019230800000000, -0.0009755500000000, 0.0057717500000000 ] - [ -0.0004897600000000, -0.0004113600000000, 0.0053739800000000 ] - [ -0.0002595400000000, -0.0014341400000000, 0.0073957600000000 ] - [ 0.0002679700000000, -0.0005987900000000, 0.0029705600000000 ] - [ 0.0011432500000000, 0.0002247800000000, -0.0012568800000000 ] - [ 0.0001363000000000, 0.0031505800000000, -0.0013779300000000 ] - [ 0.0013067300000000, 0.0011224000000000, -0.0002091200000000 ] - [ 0.0008039400000000, 0.0010166300000000, -0.0005536400000000 ] - [ -0.0023468100000000, 0.0008011700000000, -0.0003901600000000 ] - [ -0.0019400800000000, 0.0007532900000000, -0.0003883500000000 ] - [ -0.0137024200000000, -0.0043545600000000, 0.0019211800000000 ] - [ -0.0022577400000000, -0.0009314700000000, -0.0002308900000000 ] - [ 0.0024132500000000, -0.0049349100000000, 0.0000396000000000 ] - [ 0.0021203700000000, -0.0015993600000000, -0.0001762800000000 ] - [ -0.0003436800000000, 0.0011092800000000, -0.0015165900000000 ] - [ 0.0003286100000000, -0.0015650300000000, 0.0005222900000000 ] - [ -0.0010918800000000, -0.0013367300000000, -0.0010302200000000 ] - [ -0.0014604800000000, 0.0000228600000000, -0.0009978300000000 ] - [ -0.0023648700000000, -0.0034096300000000, -0.0019716000000000 ] - [ -0.0023611300000000, -0.0028960000000000, 0.0026312300000000 ]- atom: 27 displacement: [ -0.0049999999871357, 0.0086602540452716, 0.0000000000000000 ] forces: - [ 0.0013309500000000, -0.0011001200000000, 0.0004014300000000 ] - [ -0.0004292900000000, -0.0009627700000000, 0.0008701900000000 ] - [ -0.0018070500000000, -0.0006834100000000, 0.0004309200000000 ] - [ -0.0035534800000000, 0.0004092200000000, 0.0004418600000000 ] - [ 0.0008060300000000, 0.0025216900000000, -0.0001340900000000 ] - [ -0.0090238500000000, 0.0070452700000000, -0.0048737700000000 ] - [ -0.0008722700000000, 0.0069632700000000, 0.0055414600000000 ] - [ -0.0013756100000000, 0.0013212800000000, 0.0007598100000000 ] - [ 0.0007336200000000, -0.0011700600000000, 0.0008708200000000 ] - [ -0.0045388700000000, 0.0177373200000000, 0.0126465900000000 ] - [ 0.0034912300000000, -0.0021784200000000, 0.0014295800000000 ] - [ 0.0017355500000000, -0.0002765600000000, 0.0006676600000000 ] - [ 0.0000388600000000, -0.0000493300000000, -0.0003281100000000 ] - [ -0.0001317700000000, 0.0005396300000000, -0.0004743100000000 ] - [ 0.0000596200000000, -0.0005047800000000, -0.0002247100000000 ] - [ 0.0001123200000000, -0.0001815900000000, -0.0003260600000000 ] - [ 0.0020337400000000, 0.0146038400000000, -0.0058817800000000 ] - [ 0.0005832200000000, 0.0000732300000000, -0.0040366400000000 ] - [ 0.0002485400000000, 0.0001065200000000, -0.0037405700000000 ] - [ 0.0002640800000000, -0.0006222400000000, -0.0031912300000000 ] - [ -0.0055166000000000, 0.0087761000000000, 0.0035000500000000 ] - [ 0.0008282700000000, 0.0013950800000000, -0.0023108100000000 ] - [ -0.0028729100000000, 0.0036733100000000, -0.0036761800000000 ] - [ 0.0000325400000000, -0.0011200700000000, 0.0010201600000000 ] - [ -0.0009194900000000, -0.0012167900000000, -0.0010987600000000 ] - [ -0.0025070300000000, -0.0012443300000000, -0.0015091800000000 ] - [ 0.0209027400000000, -0.0664570200000000, -0.0101808300000000 ] - [ 0.0000242600000000, 0.0019219400000000, -0.0002626700000000 ] - [ 0.0004860200000000, 0.0003851700000000, 0.0055483000000000 ] - [ -0.0001116500000000, -0.0001234700000000, 0.0055872900000000 ] - [ 0.0012290400000000, -0.0010237900000000, 0.0054967600000000 ] - [ 0.0009935700000000, -0.0008021400000000, 0.0075441900000000 ] - [ 0.0010270300000000, 0.0004516700000000, -0.0008615400000000 ] - [ -0.0002757700000000, 0.0044597700000000, -0.0016267000000000 ] - [ 0.0017653900000000, 0.0010720300000000, -0.0001791600000000 ] - [ 0.0009025900000000, 0.0010426400000000, -0.0006150800000000 ] - [ -0.0013570100000000, 0.0014917100000000, 0.0001538700000000 ] - [ -0.0018164000000000, 0.0013591500000000, 0.0000472300000000 ] - [ -0.0060129900000000, -0.0040827200000000, 0.0003618000000000 ] - [ -0.0016163900000000, -0.0011996800000000, -0.0001172400000000 ] - [ 0.0065345000000000, 0.0061704100000000, -0.0001469900000000 ] - [ 0.0018464400000000, -0.0010135400000000, -0.0000126000000000 ] - [ -0.0004162500000000, 0.0013669700000000, -0.0007741800000000 ] - [ 0.0009200800000000, 0.0047636200000000, -0.0030782900000000 ] - [ -0.0017649300000000, 0.0018349400000000, -0.0012963000000000 ] - [ -0.0013187200000000, 0.0003408100000000, -0.0011548400000000 ] - [ -0.0005786200000000, -0.0030412200000000, -0.0004835700000000 ] - [ -0.0001132700000000, -0.0027725200000000, -0.0007237800000000 ]- atom: 27 displacement: [ 0.0049999999871357, -0.0086602540452716, 0.0000000000000000 ] forces: - [ -0.0026295800000000, -0.0019985600000000, 0.0010902900000000 ] - [ -0.0008661500000000, -0.0021282700000000, 0.0006143100000000 ] - [ -0.0015244600000000, 0.0002383500000000, 0.0010520800000000 ] - [ 0.0002452800000000, -0.0008426300000000, 0.0010409000000000 ] - [ 0.0004719100000000, 0.0005894800000000, 0.0016185100000000 ] - [ 0.0098414700000000, -0.0036580600000000, 0.0060114600000000 ] - [ -0.0010321500000000, -0.0040877200000000, -0.0039355600000000 ] - [ -0.0006557900000000, 0.0013274800000000, 0.0007198000000000 ] - [ 0.0013133000000000, -0.0014993700000000, 0.0006176300000000 ] - [ 0.0068452600000000, -0.0211442400000000, -0.0117539300000000 ] - [ -0.0001643700000000, 0.0026151900000000, 0.0000525900000000 ] - [ 0.0015914900000000, 0.0007132800000000, 0.0008135700000000 ] - [ -0.0000530500000000, 0.0000678200000000, -0.0002496800000000 ] - [ 0.0001165600000000, -0.0005227100000000, -0.0001069300000000 ] - [ -0.0000588600000000, 0.0004892100000000, -0.0003458500000000 ] - [ -0.0001004800000000, 0.0001634200000000, -0.0002484200000000 ] - [ -0.0019478000000000, -0.0144847700000000, -0.0006723100000000 ] - [ -0.0005962000000000, -0.0000570700000000, -0.0024443800000000 ] - [ -0.0002215600000000, -0.0000961700000000, -0.0027363700000000 ] - [ -0.0002535500000000, 0.0006030800000000, -0.0032883200000000 ] - [ 0.0069566900000000, -0.0065124700000000, -0.0058918200000000 ] - [ 0.0007153200000000, 0.0007744400000000, -0.0001785300000000 ] - [ 0.0040090700000000, -0.0061439000000000, 0.0012232000000000 ] - [ 0.0010716900000000, -0.0012890400000000, -0.0035344600000000 ] - [ -0.0006125400000000, -0.0009396800000000, -0.0013845800000000 ] - [ 0.0009888400000000, -0.0009266100000000, -0.0009668400000000 ] - [ -0.0208810100000000, 0.0709442000000000, 0.0104876000000000 ] - [ 0.0000542000000000, 0.0023953200000000, -0.0002713900000000 ] - [ -0.0004714600000000, -0.0003861600000000, 0.0060970800000000 ] - [ 0.0001081500000000, 0.0001187200000000, 0.0060498000000000 ] - [ -0.0012028400000000, 0.0010572800000000, 0.0061260400000000 ] - [ -0.0009941900000000, 0.0008041500000000, 0.0041289800000000 ] - [ 0.0016024300000000, -0.0007171300000000, -0.0016094900000000 ] - [ 0.0029274500000000, -0.0047323300000000, -0.0008524000000000 ] - [ 0.0020099100000000, 0.0010172200000000, -0.0003482100000000 ] - [ 0.0028672800000000, 0.0010491200000000, 0.0000860800000000 ] - [ -0.0023455500000000, 0.0007394400000000, -0.0006798100000000 ] - [ -0.0018913400000000, 0.0008747900000000, -0.0005791000000000 ] - [ 0.0022834000000000, 0.0019889800000000, -0.0009112400000000 ] - [ -0.0021570500000000, -0.0008979200000000, -0.0004160900000000 ] - [ -0.0028727300000000, -0.0084745900000000, -0.0003957000000000 ] - [ 0.0018552900000000, -0.0012094600000000, -0.0005226600000000 ] - [ -0.0006706800000000, 0.0010389900000000, -0.0017068500000000 ] - [ -0.0020064100000000, -0.0023565100000000, 0.0005899100000000 ] - [ -0.0008650200000000, -0.0015740300000000, -0.0011898000000000 ] - [ -0.0013223900000000, -0.0000800800000000, -0.0013212000000000 ] - [ 0.0004756600000000, -0.0013015100000000, -0.0000633400000000 ] - [ 0.0000466000000000, -0.0015489700000000, 0.0001853900000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006175300000000, -0.0022066000000000, 0.0014825200000000 ] - [ -0.0005493000000000, -0.0013253500000000, 0.0001527300000000 ] - [ -0.0001826300000000, 0.0012456100000000, -0.0000345200000000 ] - [ -0.0022641500000000, -0.0004595500000000, 0.0012757200000000 ] - [ 0.0008172100000000, 0.0006210700000000, -0.0005337800000000 ] - [ 0.0071635700000000, -0.0006882700000000, 0.0085360700000000 ] - [ -0.0007610300000000, 0.0058457000000000, 0.0069102800000000 ] - [ -0.0008266300000000, 0.0013072400000000, 0.0001417400000000 ] - [ 0.0000015900000000, -0.0008695100000000, -0.0003215400000000 ] - [ -0.0032219400000000, 0.0096699600000000, 0.0116285900000000 ] - [ 0.0027362600000000, 0.0004064200000000, 0.0021108700000000 ] - [ 0.0011267800000000, -0.0000113000000000, -0.0000326900000000 ] - [ -0.0000510000000000, -0.0000511100000000, -0.0004410700000000 ] - [ -0.0002272100000000, 0.0002363200000000, -0.0001168500000000 ] - [ -0.0005038400000000, -0.0001907000000000, 0.0000524200000000 ] - [ 0.0000682900000000, 0.0000002700000000, -0.0003734100000000 ] - [ -0.0221520100000000, -0.0157966600000000, 0.0179806800000000 ] - [ 0.0011183200000000, 0.0009119800000000, -0.0067479300000000 ] - [ -0.0006878400000000, -0.0014891600000000, -0.0033210500000000 ] - [ -0.0000946700000000, 0.0001324300000000, -0.0029982300000000 ] - [ -0.0022375700000000, 0.0048449600000000, -0.0005681400000000 ] - [ 0.0007304000000000, 0.0008800500000000, -0.0005112700000000 ] - [ 0.0019264900000000, -0.0027887800000000, -0.0016084600000000 ] - [ 0.0003115000000000, -0.0012395900000000, -0.0001627000000000 ] - [ -0.0008842500000000, -0.0010255700000000, -0.0009742600000000 ] - [ -0.0017028800000000, -0.0013565500000000, -0.0014982000000000 ] - [ 0.0227362600000000, 0.0033637300000000, -0.0614826600000000 ] - [ 0.0000309000000000, 0.0021584900000000, 0.0002578000000000 ] - [ -0.0006569100000000, -0.0004664200000000, 0.0052992100000000 ] - [ 0.0004674800000000, 0.0004314800000000, 0.0067079200000000 ] - [ -0.0054915900000000, -0.0044277000000000, 0.0110804600000000 ] - [ 0.0021349800000000, 0.0016651300000000, 0.0127220500000000 ] - [ 0.0011311800000000, -0.0000383100000000, -0.0007823300000000 ] - [ 0.0020770000000000, 0.0001457100000000, -0.0023853500000000 ] - [ 0.0023292000000000, 0.0011573400000000, -0.0001563100000000 ] - [ 0.0024267900000000, 0.0012152100000000, -0.0000303800000000 ] - [ -0.0015048400000000, 0.0012505600000000, -0.0000328500000000 ] - [ -0.0019384500000000, 0.0010985200000000, -0.0001552100000000 ] - [ -0.0017231300000000, -0.0012918900000000, -0.0018344000000000 ] - [ -0.0020559000000000, -0.0012429800000000, 0.0014314600000000 ] - [ 0.0024947800000000, 0.0010462400000000, -0.0018307200000000 ] - [ 0.0020045600000000, -0.0011652100000000, 0.0014306900000000 ] - [ -0.0007114300000000, 0.0009933900000000, -0.0009736100000000 ] - [ -0.0011416000000000, -0.0012947600000000, -0.0010642100000000 ] - [ -0.0015330400000000, 0.0014215300000000, -0.0016586800000000 ] - [ -0.0012617700000000, 0.0002158200000000, -0.0007981200000000 ] - [ 0.0028985600000000, 0.0000655900000000, 0.0021322200000000 ] - [ -0.0017489600000000, -0.0029048100000000, 0.0020955100000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006610700000000, -0.0008970400000000, 0.0000043700000000 ] - [ -0.0007213800000000, -0.0017828200000000, 0.0013227400000000 ] - [ -0.0031330300000000, -0.0016737500000000, 0.0015211500000000 ] - [ -0.0010701600000000, 0.0000209100000000, 0.0002001500000000 ] - [ 0.0004586400000000, 0.0024731100000000, 0.0020158500000000 ] - [ -0.0060834800000000, 0.0039145900000000, -0.0071301300000000 ] - [ -0.0012531800000000, -0.0030726400000000, -0.0054335000000000 ] - [ -0.0012166400000000, 0.0013624500000000, 0.0013339200000000 ] - [ 0.0020306400000000, -0.0017930200000000, 0.0018043200000000 ] - [ 0.0054098100000000, -0.0126147900000000, -0.0102543000000000 ] - [ 0.0005953500000000, 0.0000283500000000, -0.0006257800000000 ] - [ 0.0021972100000000, 0.0004488300000000, 0.0015140400000000 ] - [ 0.0000368500000000, 0.0000696600000000, -0.0001357700000000 ] - [ 0.0002129900000000, -0.0002200900000000, -0.0004633600000000 ] - [ 0.0005166100000000, 0.0001700600000000, -0.0006297900000000 ] - [ -0.0000530400000000, -0.0000206400000000, -0.0002000100000000 ] - [ 0.0217283900000000, 0.0155272100000000, -0.0245734300000000 ] - [ -0.0011549100000000, -0.0009187600000000, 0.0002699900000000 ] - [ 0.0007173800000000, 0.0014684800000000, -0.0031497500000000 ] - [ 0.0001286200000000, -0.0001309300000000, -0.0034663600000000 ] - [ 0.0037555500000000, -0.0026563900000000, -0.0019174100000000 ] - [ 0.0008042100000000, 0.0012815900000000, -0.0019612600000000 ] - [ -0.0008286800000000, 0.0003797500000000, -0.0008722900000000 ] - [ 0.0007811600000000, -0.0011648600000000, -0.0023057100000000 ] - [ -0.0006534000000000, -0.0011345000000000, -0.0015058300000000 ] - [ 0.0001673300000000, -0.0008099600000000, -0.0009830300000000 ] - [ -0.0221610800000000, 0.0013034100000000, 0.0612166500000000 ] - [ 0.0000548100000000, 0.0021634800000000, -0.0007905100000000 ] - [ 0.0006586000000000, 0.0004682100000000, 0.0063445700000000 ] - [ -0.0004659500000000, -0.0004281600000000, 0.0049515500000000 ] - [ 0.0054287500000000, 0.0043736200000000, 0.0006648200000000 ] - [ -0.0021770700000000, -0.0017008000000000, -0.0011515500000000 ] - [ 0.0015064200000000, -0.0002247200000000, -0.0016988100000000 ] - [ 0.0005661600000000, -0.0004083200000000, -0.0000936600000000 ] - [ 0.0014601000000000, 0.0009370700000000, -0.0003732100000000 ] - [ 0.0013519600000000, 0.0008744700000000, -0.0004995000000000 ] - [ -0.0022072600000000, 0.0009820800000000, -0.0005007200000000 ] - [ -0.0017702300000000, 0.0011338600000000, -0.0003732000000000 ] - [ -0.0020721700000000, -0.0008025400000000, 0.0012968000000000 ] - [ -0.0017296900000000, -0.0008435900000000, -0.0019665300000000 ] - [ 0.0012209900000000, -0.0032646500000000, 0.0013003700000000 ] - [ 0.0017071900000000, -0.0010765700000000, -0.0019673900000000 ] - [ -0.0003799100000000, 0.0014082000000000, -0.0015080900000000 ] - [ 0.0000382500000000, 0.0037366300000000, -0.0014276200000000 ] - [ -0.0011008000000000, -0.0011633800000000, -0.0008228600000000 ] - [ -0.0013770300000000, 0.0000483000000000, -0.0016850000000000 ] - [ -0.0029402800000000, -0.0043572100000000, -0.0026286100000000 ] - [ 0.0016764600000000, -0.0014141800000000, -0.0026663500000000 ]- atom: 29 displacement: [ 0.0100000000000000, -0.0000000000099391, 0.0000000000000000 ] forces: - [ 0.0010400800000000, -0.0040146600000000, 0.0010597800000000 ] - [ 0.0013631300000000, -0.0009208300000000, 0.0008791400000000 ] - [ -0.0014925400000000, 0.0000627100000000, 0.0008417700000000 ] - [ -0.0013325900000000, 0.0010252700000000, 0.0008073300000000 ] - [ 0.0002541700000000, 0.0014678500000000, 0.0009394400000000 ] - [ -0.0019099000000000, 0.0015185100000000, 0.0004657800000000 ] - [ 0.0107807400000000, -0.0027193300000000, -0.0028208100000000 ] - [ -0.0016324600000000, 0.0023332600000000, -0.0001046100000000 ] - [ 0.0012168100000000, -0.0017038500000000, 0.0004331400000000 ] - [ 0.0009928500000000, -0.0032145500000000, 0.0009723600000000 ] - [ 0.0100920000000000, 0.0060197900000000, 0.0042155500000000 ] - [ 0.0020306300000000, -0.0012322300000000, 0.0014397400000000 ] - [ -0.0001435800000000, 0.0000804500000000, -0.0002898400000000 ] - [ -0.0006207300000000, 0.0002913100000000, -0.0002903700000000 ] - [ 0.0005657200000000, -0.0003348200000000, -0.0002859700000000 ] - [ 0.0000334100000000, -0.0000950800000000, -0.0002940700000000 ] - [ -0.0017604400000000, -0.0011861900000000, -0.0032509500000000 ] - [ -0.0005568800000000, 0.0000380400000000, -0.0032387900000000 ] - [ -0.0001478900000000, 0.0001597400000000, -0.0032574400000000 ] - [ 0.0087392000000000, 0.0001235700000000, -0.0030391500000000 ] - [ 0.0038672000000000, 0.0008861700000000, -0.0008145800000000 ] - [ 0.0014459900000000, 0.0012464800000000, -0.0013276100000000 ] - [ 0.0014605900000000, 0.0006114700000000, -0.0016262500000000 ] - [ 0.0005499800000000, -0.0005784800000000, -0.0011556100000000 ] - [ -0.0006845500000000, -0.0011181200000000, -0.0010377100000000 ] - [ -0.0007769800000000, -0.0010652900000000, -0.0013011000000000 ] - [ 0.0019623100000000, 0.0038218600000000, -0.0009177600000000 ] - [ 0.0005332600000000, 0.0023176600000000, 0.0002027600000000 ] - [ -0.0404578000000000, -0.0003543200000000, 0.0053947100000000 ] - [ -0.0002370100000000, -0.0000025500000000, 0.0058230100000000 ] - [ 0.0002610900000000, 0.0000784900000000, 0.0058239000000000 ] - [ 0.0002602300000000, -0.0000760500000000, 0.0058223300000000 ] - [ 0.0014553500000000, -0.0002087000000000, -0.0005677900000000 ] - [ 0.0030003700000000, 0.0010517100000000, -0.0022723100000000 ] - [ 0.0020707000000000, 0.0007075600000000, 0.0022609800000000 ] - [ 0.0029689400000000, 0.0000773900000000, -0.0068104100000000 ] - [ -0.0030551900000000, 0.0010657400000000, -0.0006167200000000 ] - [ -0.0033590500000000, 0.0007109000000000, 0.0008152500000000 ] - [ 0.0005161000000000, -0.0017797600000000, 0.0004770400000000 ] - [ -0.0014479600000000, -0.0014853800000000, -0.0008669000000000 ] - [ 0.0019506100000000, -0.0010449800000000, -0.0003428900000000 ] - [ 0.0018024600000000, -0.0012124300000000, -0.0001246600000000 ] - [ -0.0004497800000000, 0.0010849900000000, -0.0021033200000000 ] - [ 0.0012983000000000, 0.0003349300000000, -0.0001598000000000 ] - [ -0.0010213300000000, -0.0009375000000000, -0.0012849800000000 ] - [ -0.0013525000000000, -0.0000522000000000, -0.0012366900000000 ] - [ -0.0003063200000000, -0.0011680100000000, -0.0024209300000000 ] - [ 0.0002332600000000, -0.0006105200000000, 0.0051860000000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000099391, 0.0000000000000000 ] forces: - [ -0.0023505800000000, 0.0009716500000000, 0.0004098900000000 ] - [ -0.0026497900000000, -0.0021785600000000, 0.0005946400000000 ] - [ -0.0018094400000000, -0.0005099400000000, 0.0006325800000000 ] - [ -0.0019771200000000, -0.0014510100000000, 0.0006883700000000 ] - [ 0.0010405000000000, 0.0016307200000000, 0.0005372200000000 ] - [ 0.0031981700000000, 0.0015710800000000, 0.0010349800000000 ] - [ -0.0133666400000000, 0.0056138000000000, 0.0045964900000000 ] - [ -0.0004028600000000, 0.0003273600000000, 0.0015803300000000 ] - [ 0.0008112900000000, -0.0009551700000000, 0.0010434100000000 ] - [ 0.0010309600000000, 0.0005544800000000, 0.0005209100000000 ] - [ -0.0065723100000000, -0.0052995300000000, -0.0025499900000000 ] - [ 0.0012880600000000, 0.0016726300000000, 0.0000376000000000 ] - [ 0.0001303500000000, -0.0000638600000000, -0.0002898800000000 ] - [ 0.0006063700000000, -0.0002742000000000, -0.0002928300000000 ] - [ -0.0005547600000000, 0.0003169800000000, -0.0002873100000000 ] - [ -0.0000200000000000, 0.0000761700000000, -0.0002934400000000 ] - [ 0.0017340100000000, 0.0011955600000000, -0.0032496900000000 ] - [ 0.0005429300000000, -0.0000366400000000, -0.0032375500000000 ] - [ 0.0001485700000000, -0.0001357600000000, -0.0032562700000000 ] - [ -0.0087804300000000, -0.0000447500000000, -0.0030378300000000 ] - [ -0.0023395200000000, 0.0012533000000000, -0.0016684500000000 ] - [ 0.0000823200000000, 0.0008990800000000, -0.0011516500000000 ] - [ -0.0003732300000000, -0.0029911200000000, -0.0008613400000000 ] - [ 0.0005324500000000, -0.0018157200000000, -0.0013271400000000 ] - [ -0.0008515200000000, -0.0010233800000000, -0.0014439900000000 ] - [ -0.0007589700000000, -0.0010785200000000, -0.0011804000000000 ] - [ -0.0019029600000000, 0.0004832200000000, 0.0003985200000000 ] - [ -0.0004450900000000, 0.0020053000000000, -0.0007299600000000 ] - [ 0.0409366400000000, -0.0003548700000000, 0.0053933500000000 ] - [ 0.0002396300000000, -0.0000026800000000, 0.0058248400000000 ] - [ -0.0002609600000000, -0.0000768700000000, 0.0058251200000000 ] - [ -0.0002618600000000, 0.0000792300000000, 0.0058236000000000 ] - [ 0.0011688000000000, -0.0000627300000000, -0.0019050500000000 ] - [ -0.0003567900000000, -0.0013010100000000, -0.0002239200000000 ] - [ 0.0016958900000000, 0.0013817400000000, -0.0028094800000000 ] - [ 0.0008108500000000, 0.0019995500000000, 0.0062721100000000 ] - [ -0.0006686000000000, 0.0012062200000000, 0.0001422600000000 ] - [ -0.0003393700000000, 0.0015278000000000, -0.0013461200000000 ] - [ -0.0042774900000000, -0.0003352500000000, -0.0009905300000000 ] - [ -0.0023396100000000, -0.0006002500000000, 0.0003448500000000 ] - [ 0.0017603800000000, -0.0012038900000000, -0.0001907900000000 ] - [ 0.0019013900000000, -0.0010176900000000, -0.0004016600000000 ] - [ -0.0006329000000000, 0.0013094600000000, -0.0003623400000000 ] - [ -0.0023976000000000, 0.0020751300000000, -0.0023309000000000 ] - [ -0.0016099700000000, 0.0012296600000000, -0.0011976100000000 ] - [ -0.0012721300000000, 0.0003210100000000, -0.0012432700000000 ] - [ 0.0002214300000000, -0.0031575700000000, 0.0018916200000000 ] - [ -0.0003084600000000, -0.0037302100000000, -0.0057333200000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0017579200000000, -0.0032953800000000, 0.0059015800000000 ] - [ -0.0006410200000000, -0.0032163600000000, -0.0007061300000000 ] - [ -0.0014721800000000, -0.0011527000000000, -0.0006150500000000 ] - [ -0.0019410800000000, 0.0005993400000000, 0.0023271500000000 ] - [ -0.0002621800000000, 0.0018512900000000, -0.0006150500000000 ] - [ 0.0014895800000000, 0.0013813600000000, 0.0023271500000000 ] - [ -0.0019749200000000, 0.0031700900000000, 0.0059015800000000 ] - [ -0.0024649400000000, 0.0021633200000000, -0.0007061300000000 ] - [ 0.0017343600000000, -0.0006985900000000, -0.0006150500000000 ] - [ 0.0004515000000000, -0.0019806900000000, 0.0023271500000000 ] - [ 0.0037328400000000, 0.0001252800000000, 0.0059015800000000 ] - [ 0.0031059600000000, 0.0010530400000000, -0.0007061300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004263900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000434500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003664100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003122800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034296800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028866600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047055900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1034529100000000 ] - [ -0.0003901200000000, 0.0006075500000000, -0.0017091500000000 ] - [ 0.0003717300000000, 0.0010169900000000, -0.0009444300000000 ] - [ 0.0007212200000000, 0.0000340800000000, -0.0017091500000000 ] - [ 0.0006948800000000, -0.0008304200000000, -0.0009444300000000 ] - [ -0.0009041600000000, -0.0009804600000000, -0.0002961500000000 ] - [ -0.0007771000000000, -0.0002045900000000, -0.0024340000000000 ] - [ 0.0000957100000000, 0.0018755300000000, -0.0007893600000000 ] - [ 0.0004901900000000, 0.0021532000000000, 0.0006067700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1486257600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066487900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059736500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059780000000000 ] - [ 0.0013011800000000, -0.0002928000000000, -0.0002961500000000 ] - [ 0.0005657300000000, -0.0005706900000000, -0.0024340000000000 ] - [ 0.0064849200000000, 0.0003778900000000, 0.0067073800000000 ] - [ 0.0000589300000000, 0.0017502200000000, 0.0048656800000000 ] - [ -0.0035697200000000, 0.0054271600000000, 0.0067073800000000 ] - [ -0.0015452000000000, -0.0008240700000000, 0.0048656800000000 ] - [ -0.0016721100000000, -0.0008548800000000, -0.0007893600000000 ] - [ -0.0021098200000000, -0.0006520800000000, 0.0006067700000000 ] - [ 0.0015764000000000, -0.0010206500000000, -0.0007893600000000 ] - [ 0.0016196300000000, -0.0015011100000000, 0.0006067700000000 ] - [ -0.0003970200000000, 0.0012732500000000, -0.0002961500000000 ] - [ 0.0002113700000000, 0.0007752800000000, -0.0024340000000000 ] - [ -0.0003311000000000, -0.0006416300000000, -0.0017091500000000 ] - [ -0.0010666000000000, -0.0001865700000000, -0.0009444300000000 ] - [ -0.0029152000000000, -0.0058050500000000, 0.0067073800000000 ] - [ 0.0014862700000000, -0.0009261500000000, 0.0048656800000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004816700000000, 0.0000736000000000, -0.0043986400000000 ] - [ -0.0006427000000000, 0.0001545800000000, 0.0022125800000000 ] - [ -0.0018390200000000, 0.0007262200000000, 0.0021121300000000 ] - [ -0.0013715200000000, -0.0010398400000000, -0.0008719600000000 ] - [ 0.0015484400000000, 0.0012295300000000, 0.0021121300000000 ] - [ -0.0002147700000000, 0.0017077000000000, -0.0008719600000000 ] - [ -0.0001770900000000, -0.0004539400000000, -0.0043986400000000 ] - [ 0.0004552200000000, 0.0004793000000000, 0.0022125800000000 ] - [ 0.0002905900000000, -0.0019557500000000, 0.0021121300000000 ] - [ 0.0015862900000000, -0.0006678500000000, -0.0008719600000000 ] - [ -0.0003045700000000, 0.0003803300000000, -0.0043986400000000 ] - [ 0.0001874800000000, -0.0006338800000000, 0.0022125800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001503500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005371400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002108300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002662800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030248100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035865700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016829600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1154026900000000 ] - [ 0.0019258100000000, 0.0015479600000000, -0.0007713300000000 ] - [ 0.0011738800000000, 0.0011421100000000, -0.0015403600000000 ] - [ 0.0003776700000000, -0.0024417900000000, -0.0007713300000000 ] - [ 0.0004021500000000, -0.0015876600000000, -0.0015403600000000 ] - [ -0.0006350300000000, -0.0011586500000000, -0.0022049800000000 ] - [ -0.0007625700000000, -0.0019442700000000, -0.0000356300000000 ] - [ -0.0000048800000000, 0.0024509200000000, 0.0002560600000000 ] - [ -0.0004114900000000, 0.0021687200000000, -0.0011474800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1658612400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049712400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056696300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056734000000000 ] - [ 0.0013209400000000, 0.0000293700000000, -0.0022049800000000 ] - [ 0.0020650700000000, 0.0003117300000000, -0.0000356300000000 ] - [ -0.0026213100000000, 0.0016926900000000, -0.0071651000000000 ] - [ 0.0038359700000000, 0.0002985800000000, -0.0055499100000000 ] - [ -0.0001552600000000, -0.0031164700000000, -0.0071651000000000 ] - [ -0.0021765700000000, 0.0031727600000000, -0.0055499100000000 ] - [ -0.0021201200000000, -0.0012296800000000, 0.0002560600000000 ] - [ -0.0016724200000000, -0.0014407200000000, -0.0011474800000000 ] - [ 0.0021250000000000, -0.0012212400000000, 0.0002560600000000 ] - [ 0.0020839100000000, -0.0007279900000000, -0.0011474800000000 ] - [ -0.0006859000000000, 0.0011292800000000, -0.0022049800000000 ] - [ -0.0013025000000000, 0.0016325400000000, -0.0000356300000000 ] - [ -0.0023034800000000, 0.0008938200000000, -0.0007713300000000 ] - [ -0.0015760300000000, 0.0004455600000000, -0.0015403600000000 ] - [ 0.0027765700000000, 0.0014237800000000, -0.0071651000000000 ] - [ -0.0016594100000000, -0.0034713400000000, -0.0055499100000000 ]