# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/028496d4-1b7f-4717-82f0-d8d76182f999/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 Si2N2O / Cmc2_1 (36) / materials id 4497](https://mdr.nims.go.jp/datasets/e6fb13e0-3d31-4997-b2c0-956351e05df4) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.465282880000000, -2.760520650000000, 0.000000000000000 ] # a - [ 4.465282880000000, 2.760520650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.867623360000000 ] # c points: - symbol: N # 1 coordinates: [ 0.342487370000000, 0.094774230000000, 0.384088530000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.657512630000000, 0.905225770000000, 0.884088530000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.094774230000000, 0.342487370000000, 0.884088530000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.905225770000000, 0.657512630000000, 0.384088530000000 ] mass: 14.006700 - symbol: O # 5 coordinates: [ 0.210783680000000, 0.789216320000000, 0.781057640000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.789216320000000, 0.210783680000000, 0.281057640000000 ] mass: 15.999400 - symbol: Si # 7 coordinates: [ 0.327529740000000, 0.026071700000000, 0.729022650000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.672470260000000, 0.973928300000000, 0.229022650000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.026071700000000, 0.327529740000000, 0.229022650000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.973928300000000, 0.672470260000000, 0.729022650000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.111974988693214, -0.181125252585957, 0.000000000000000 ] # a* - [ 0.111974988693214, 0.181125252585957, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.205439066674214 ] # c*unit_cell: lattice: - [ 8.930565760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.521041300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.867623360000000 ] # c points: - symbol: N # 1 coordinates: [ 0.718630800000000, 0.376143430000000, 0.384088530000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.281369200000000, 0.623856570000000, 0.884088530000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.718630800000000, 0.623856570000000, 0.884088530000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.281369200000000, 0.376143430000000, 0.384088530000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.218630800000000, 0.876143430000000, 0.384088530000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.781369200000000, 0.123856570000000, 0.884088530000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 7 coordinates: [ 0.218630800000000, 0.123856570000000, 0.884088530000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 8 coordinates: [ 0.781369200000000, 0.876143430000000, 0.384088530000000 ] mass: 14.006700 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.789216320000000, 0.781057640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.210783680000000, 0.281057640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.289216320000000, 0.781057640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.710783680000000, 0.281057640000000 ] mass: 15.999400 reduced_to: 10 - symbol: Si # 13 coordinates: [ 0.676800720000000, 0.349270980000000, 0.729022650000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.323199280000000, 0.650729020000000, 0.229022650000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.676800720000000, 0.650729020000000, 0.229022650000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.323199280000000, 0.349270980000000, 0.729022650000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.176800720000000, 0.849270980000000, 0.729022650000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 18 coordinates: [ 0.823199280000000, 0.150729020000000, 0.229022650000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 19 coordinates: [ 0.176800720000000, 0.150729020000000, 0.229022650000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 20 coordinates: [ 0.823199280000000, 0.849270980000000, 0.729022650000000 ] mass: 28.085500 reduced_to: 16supercell: lattice: - [ 8.930565760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.042082600000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.735246719999999 ] # c points: - symbol: N # 1 coordinates: [ 0.718630800000000, 0.188071715000000, 0.192044265000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.718630800000000, 0.688071715000000, 0.192044265000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.718630800000000, 0.188071715000000, 0.692044265000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.718630800000000, 0.688071715000000, 0.692044265000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.281369200000000, 0.311928285000000, 0.442044265000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.281369200000000, 0.811928285000000, 0.442044265000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.281369200000000, 0.311928285000000, 0.942044265000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.281369200000000, 0.811928285000000, 0.942044265000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.718630800000000, 0.311928285000000, 0.442044265000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.718630800000000, 0.811928285000000, 0.442044265000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.718630800000000, 0.311928285000000, 0.942044265000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.718630800000000, 0.811928285000000, 0.942044265000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.281369200000000, 0.188071715000000, 0.192044265000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.281369200000000, 0.688071715000000, 0.192044265000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.281369200000000, 0.188071715000000, 0.692044265000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.281369200000000, 0.688071715000000, 0.692044265000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 17 coordinates: [ 0.218630800000000, 0.438071715000000, 0.192044265000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 18 coordinates: [ 0.218630800000000, 0.938071715000000, 0.192044265000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 19 coordinates: [ 0.218630800000000, 0.438071715000000, 0.692044265000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 20 coordinates: [ 0.218630800000000, 0.938071715000000, 0.692044265000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 21 coordinates: [ 0.781369200000000, 0.061928285000000, 0.442044265000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 22 coordinates: [ 0.781369200000000, 0.561928285000000, 0.442044265000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 23 coordinates: [ 0.781369200000000, 0.061928285000000, 0.942044265000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 24 coordinates: [ 0.781369200000000, 0.561928285000000, 0.942044265000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 25 coordinates: [ 0.218630800000000, 0.061928285000000, 0.442044265000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 26 coordinates: [ 0.218630800000000, 0.561928285000000, 0.442044265000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 27 coordinates: [ 0.218630800000000, 0.061928285000000, 0.942044265000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 28 coordinates: [ 0.218630800000000, 0.561928285000000, 0.942044265000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 29 coordinates: [ 0.781369200000000, 0.438071715000000, 0.192044265000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 30 coordinates: [ 0.781369200000000, 0.938071715000000, 0.192044265000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 31 coordinates: [ 0.781369200000000, 0.438071715000000, 0.692044265000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 32 coordinates: [ 0.781369200000000, 0.938071715000000, 0.692044265000000 ] mass: 14.006700 reduced_to: 13 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.394608160000000, 0.390528820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.894608160000000, 0.390528820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.394608160000000, 0.890528820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.894608160000000, 0.890528820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.105391840000000, 0.140528820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.605391840000000, 0.140528820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.105391840000000, 0.640528820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.605391840000000, 0.640528820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.144608160000000, 0.390528820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.644608160000000, 0.390528820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 43 coordinates: [ 0.500000000000000, 0.144608160000000, 0.890528820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.644608160000000, 0.890528820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 45 coordinates: [ 0.500000000000000, 0.355391840000000, 0.140528820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.855391840000000, 0.140528820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.355391840000000, 0.640528820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.855391840000000, 0.640528820000000 ] mass: 15.999400 reduced_to: 37 - symbol: Si # 49 coordinates: [ 0.676800720000000, 0.174635490000000, 0.364511325000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.676800720000000, 0.674635490000000, 0.364511325000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.676800720000000, 0.174635490000000, 0.864511325000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.676800720000000, 0.674635490000000, 0.864511325000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.323199280000000, 0.325364510000000, 0.114511325000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.323199280000000, 0.825364510000000, 0.114511325000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.323199280000000, 0.325364510000000, 0.614511325000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.323199280000000, 0.825364510000000, 0.614511325000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.676800720000000, 0.325364510000000, 0.114511325000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.676800720000000, 0.825364510000000, 0.114511325000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.676800720000000, 0.325364510000000, 0.614511325000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.676800720000000, 0.825364510000000, 0.614511325000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.323199280000000, 0.174635490000000, 0.364511325000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.323199280000000, 0.674635490000000, 0.364511325000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.323199280000000, 0.174635490000000, 0.864511325000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.323199280000000, 0.674635490000000, 0.864511325000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.176800720000000, 0.424635490000000, 0.364511325000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 66 coordinates: [ 0.176800720000000, 0.924635490000000, 0.364511325000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 67 coordinates: [ 0.176800720000000, 0.424635490000000, 0.864511325000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 68 coordinates: [ 0.176800720000000, 0.924635490000000, 0.864511325000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 69 coordinates: [ 0.823199280000000, 0.075364510000000, 0.114511325000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 70 coordinates: [ 0.823199280000000, 0.575364510000000, 0.114511325000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 71 coordinates: [ 0.823199280000000, 0.075364510000000, 0.614511325000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 72 coordinates: [ 0.823199280000000, 0.575364510000000, 0.614511325000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 73 coordinates: [ 0.176800720000000, 0.075364510000000, 0.114511325000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 74 coordinates: [ 0.176800720000000, 0.575364510000000, 0.114511325000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 75 coordinates: [ 0.176800720000000, 0.075364510000000, 0.614511325000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 76 coordinates: [ 0.176800720000000, 0.575364510000000, 0.614511325000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 77 coordinates: [ 0.823199280000000, 0.424635490000000, 0.364511325000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 78 coordinates: [ 0.823199280000000, 0.924635490000000, 0.364511325000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 79 coordinates: [ 0.823199280000000, 0.424635490000000, 0.864511325000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 80 coordinates: [ 0.823199280000000, 0.924635490000000, 0.864511325000000 ] mass: 28.085500 reduced_to: 61born_effective_charge:- # 1 (N) - [ -1.547067150000000, 0.498174980000000, 0.306924020000000 ] - [ 0.539101390000000, -2.656005170000000, 0.086176150000000 ] - [ 0.234787950000000, 0.128191170000000, -2.763222850000000 ]- # 2 (N) - [ -1.547067150000000, 0.498174980000000, -0.306924020000000 ] - [ 0.539101390000000, -2.656005170000000, -0.086176150000000 ] - [ -0.234787950000000, -0.128191170000000, -2.763222850000000 ]- # 3 (N) - [ -1.547067150000000, -0.498174980000000, 0.306924020000000 ] - [ -0.539101390000000, -2.656005170000000, -0.086176150000000 ] - [ 0.234787950000000, -0.128191170000000, -2.763222850000000 ]- # 4 (N) - [ -1.547067150000000, -0.498174980000000, -0.306924020000000 ] - [ -0.539101390000000, -2.656005170000000, 0.086176150000000 ] - [ -0.234787950000000, 0.128191170000000, -2.763222850000000 ]- # 5 (O) - [ -3.459645840000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.211447180000000, 0.031881040000000 ] - [ 0.000000000000000, -0.023958050000000, -1.265917340000000 ]- # 6 (O) - [ -3.459645840000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.211447180000000, -0.031881040000000 ] - [ -0.000000000000000, 0.023958050000000, -1.265917340000000 ]- # 7 (Si) - [ 3.276890070000000, -0.003187220000000, -0.034748670000000 ] - [ -0.385645470000000, 3.261728760000000, -0.018707170000000 ] - [ 0.112860010000000, -0.001112230000000, 3.396181510000000 ]- # 8 (Si) - [ 3.276890070000000, -0.003187220000000, 0.034748670000000 ] - [ -0.385645470000000, 3.261728760000001, 0.018707170000000 ] - [ -0.112860010000000, 0.001112230000000, 3.396181510000000 ]- # 9 (Si) - [ 3.276890070000000, 0.003187220000000, -0.034748670000000 ] - [ 0.385645470000000, 3.261728760000001, 0.018707170000000 ] - [ 0.112860010000000, 0.001112230000000, 3.396181510000000 ]- # 10 (Si) - [ 3.276890070000000, 0.003187220000000, 0.034748670000000 ] - [ 0.385645470000000, 3.261728760000001, -0.018707170000000 ] - [ -0.112860010000000, -0.001112230000000, 3.396181510000000 ]dielectric_constant: - [ 3.167582660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.428405360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.573823280000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1632142900000000, 0.1198657400000000, 0.0786383300000000 ] - [ -0.0003169400000000, -0.0006207500000000, -0.0002423100000000 ] - [ -0.0007503700000000, 0.0014038800000000, -0.0007234800000000 ] - [ -0.0000269500000000, -0.0005931300000000, -0.0001641700000000 ] - [ 0.0018997800000000, -0.0014565400000000, -0.0008389400000000 ] - [ 0.0001900300000000, -0.0001603000000000, 0.0000728200000000 ] - [ 0.0018991500000000, 0.0006380900000000, 0.0016342000000000 ] - [ 0.0001899300000000, -0.0006518300000000, -0.0003666900000000 ] - [ -0.0051743500000000, -0.0009511600000000, -0.0026846300000000 ] - [ -0.0005257600000000, -0.0011710300000000, 0.0002456300000000 ] - [ -0.0052052300000000, 0.0013356300000000, -0.0022223600000000 ] - [ -0.0005257000000000, -0.0012906500000000, -0.0005959700000000 ] - [ 0.0058168500000000, 0.0026726200000000, 0.0013332100000000 ] - [ -0.0000945700000000, -0.0009924500000000, -0.0001660100000000 ] - [ 0.0007108000000000, 0.0007639600000000, -0.0007121800000000 ] - [ -0.0001401200000000, -0.0004051400000000, -0.0002165600000000 ] - [ 0.0028742700000000, -0.0011964200000000, -0.0009890500000000 ] - [ 0.0028888400000000, -0.0014798800000000, 0.0007375900000000 ] - [ 0.0003223800000000, -0.0004913800000000, -0.0003016300000000 ] - [ 0.0003227300000000, 0.0002429800000000, -0.0008172300000000 ] - [ -0.0026248700000000, -0.0023534900000000, 0.0075413700000000 ] - [ 0.0000734400000000, -0.0007990400000000, 0.0001730700000000 ] - [ -0.0026349900000000, -0.0020069500000000, -0.0040638200000000 ] - [ 0.0000742200000000, -0.0005781300000000, -0.0004816100000000 ] - [ 0.0028889700000000, 0.0017970800000000, -0.0001891200000000 ] - [ 0.0001796100000000, -0.0007394900000000, -0.0004691000000000 ] - [ 0.0029010700000000, 0.0008739100000000, -0.0021436300000000 ] - [ 0.0001785700000000, -0.0007931700000000, 0.0000634300000000 ] - [ -0.0037816300000000, 0.0051423600000000, -0.0000417100000000 ] - [ -0.0037903600000000, -0.0050568400000000, -0.0008791900000000 ] - [ -0.0000149100000000, -0.0003926000000000, -0.0011066900000000 ] - [ -0.0000123000000000, -0.0007280600000000, 0.0000698600000000 ] - [ 0.0011142900000000, 0.0003018900000000, 0.0002516400000000 ] - [ 0.0013523200000000, -0.0003877700000000, 0.0005543900000000 ] - [ 0.0006337600000000, -0.0001407400000000, -0.0003947100000000 ] - [ 0.0008235700000000, -0.0005571000000000, -0.0005679600000000 ] - [ 0.0298033900000000, -0.0117572800000000, -0.0070438100000000 ] - [ 0.0007470700000000, -0.0004204500000000, -0.0000387500000000 ] - [ 0.0011569700000000, 0.0004773100000000, -0.0001664500000000 ] - [ 0.0003662800000000, -0.0000406000000000, -0.0001525700000000 ] - [ 0.0144709900000000, 0.0014615600000000, -0.0157989000000000 ] - [ -0.0005891300000000, -0.0006301400000000, -0.0001024500000000 ] - [ -0.0002267000000000, 0.0004480500000000, 0.0015313400000000 ] - [ -0.0004882800000000, -0.0006628200000000, -0.0000359300000000 ] - [ 0.0179195400000000, -0.0157832300000000, 0.0064761700000000 ] - [ -0.0008302400000000, 0.0003245200000000, -0.0001587600000000 ] - [ -0.0007304300000000, -0.0000197100000000, -0.0004545200000000 ] - [ -0.0006164600000000, 0.0001974000000000, -0.0001492900000000 ] - [ 0.0396045600000000, -0.0034968400000000, -0.0305249400000000 ] - [ 0.0007542100000000, 0.0008046800000000, -0.0004050400000000 ] - [ 0.0045273000000000, -0.0020483100000000, -0.0002099700000000 ] - [ 0.0006015900000000, 0.0008931500000000, 0.0004482200000000 ] - [ -0.0129435500000000, -0.0027928100000000, -0.0014732900000000 ] - [ -0.0004446800000000, 0.0012300900000000, 0.0005735700000000 ] - [ -0.0002581900000000, 0.0009615800000000, 0.0017615200000000 ] - [ 0.0001341800000000, 0.0002889200000000, 0.0003557000000000 ] - [ 0.0374816500000000, -0.0261892800000000, 0.0078686600000000 ] - [ 0.0029428700000000, 0.0016364300000000, 0.0014531900000000 ] - [ -0.0000316300000000, 0.0002105700000000, 0.0020602100000000 ] - [ 0.0011621400000000, 0.0011253600000000, 0.0000029000000000 ] - [ -0.0120666400000000, 0.0008214700000000, -0.0011268800000000 ] - [ 0.0002786600000000, 0.0005726500000000, 0.0002929200000000 ] - [ -0.0018648400000000, -0.0026546500000000, 0.0001886400000000 ] - [ 0.0002764100000000, 0.0006854000000000, 0.0001937400000000 ] - [ -0.0023163200000000, 0.0003763800000000, 0.0010359400000000 ] - [ -0.0018762900000000, -0.0011502100000000, -0.0017057200000000 ] - [ -0.0013856900000000, 0.0005492300000000, -0.0000433900000000 ] - [ -0.0011297900000000, 0.0003543800000000, 0.0011297300000000 ] - [ 0.0665544400000000, -0.0584209000000000, -0.0347303200000000 ] - [ -0.0016952600000000, 0.0004303100000000, 0.0012916900000000 ] - [ -0.0011458000000000, -0.0020025300000000, -0.0018605700000000 ] - [ -0.0002862300000000, 0.0009643100000000, 0.0002059600000000 ] - [ -0.0141483000000000, -0.0011135600000000, 0.0000392900000000 ] - [ -0.0008552700000000, 0.0020312600000000, -0.0001390300000000 ] - [ -0.0016312500000000, -0.0005659600000000, 0.0012792800000000 ] - [ -0.0003507600000000, 0.0009136400000000, 0.0004165900000000 ] - [ 0.0021751300000000, -0.0008494900000000, -0.0025717000000000 ] - [ -0.0002349200000000, 0.0024414200000000, -0.0016805600000000 ] - [ -0.0005402000000000, -0.0003442200000000, 0.0011278100000000 ] - [ -0.0007718100000000, 0.0016988000000000, 0.0009029800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1613747300000000, -0.1169678900000000, -0.0773653100000000 ] - [ 0.0003498200000000, 0.0006904800000000, -0.0001279300000000 ] - [ 0.0007795700000000, -0.0013110000000000, 0.0003448500000000 ] - [ 0.0000562400000000, 0.0006748000000000, -0.0002089700000000 ] - [ -0.0019277300000000, 0.0013786600000000, 0.0004723600000000 ] - [ -0.0002160900000000, 0.0000698600000000, -0.0004409200000000 ] - [ -0.0019283000000000, -0.0007183300000000, -0.0020153100000000 ] - [ -0.0002160900000000, 0.0005592900000000, -0.0000091200000000 ] - [ 0.0052368000000000, 0.0008534700000000, 0.0022518700000000 ] - [ 0.0005541800000000, 0.0010869600000000, -0.0006168300000000 ] - [ 0.0052059400000000, -0.0014337800000000, 0.0018605500000000 ] - [ 0.0005541500000000, 0.0012024000000000, 0.0002236400000000 ] - [ -0.0058321700000000, -0.0025742500000000, -0.0016975500000000 ] - [ 0.0000665100000000, 0.0010727500000000, -0.0002069700000000 ] - [ -0.0007381700000000, -0.0006746900000000, 0.0003371900000000 ] - [ 0.0001124800000000, 0.0004884000000000, -0.0001568600000000 ] - [ -0.0028544800000000, 0.0012906400000000, 0.0006208000000000 ] - [ -0.0028399300000000, 0.0015368300000000, -0.0010993000000000 ] - [ -0.0002968200000000, 0.0005793200000000, -0.0000715500000000 ] - [ -0.0002964400000000, -0.0001611000000000, 0.0004420400000000 ] - [ 0.0025724000000000, 0.0022591600000000, -0.0079073900000000 ] - [ -0.0001029900000000, 0.0007043500000000, -0.0005510700000000 ] - [ 0.0025622200000000, 0.0019202800000000, 0.0036670500000000 ] - [ -0.0001022300000000, 0.0004848500000000, 0.0001132300000000 ] - [ -0.0028660700000000, -0.0018863300000000, -0.0001738200000000 ] - [ -0.0001535100000000, 0.0006550000000000, 0.0000994200000000 ] - [ -0.0028539700000000, -0.0009638900000000, 0.0017442400000000 ] - [ -0.0001544600000000, 0.0007085200000000, -0.0004366500000000 ] - [ 0.0037281500000000, -0.0051152600000000, -0.0003036800000000 ] - [ 0.0037197100000000, 0.0051073600000000, 0.0004996900000000 ] - [ -0.0000185800000000, 0.0004709900000000, 0.0007281000000000 ] - [ -0.0000160000000000, 0.0008155900000000, -0.0004489300000000 ] - [ -0.0011313100000000, -0.0006636400000000, -0.0004935700000000 ] - [ -0.0013678500000000, 0.0000219200000000, -0.0007980700000000 ] - [ -0.0006493900000000, -0.0002247100000000, 0.0001477900000000 ] - [ -0.0008367500000000, 0.0001877600000000, 0.0003192600000000 ] - [ -0.0293275500000000, 0.0118880300000000, 0.0066706500000000 ] - [ -0.0007658400000000, 0.0007853200000000, -0.0002028300000000 ] - [ -0.0011712100000000, -0.0001069400000000, -0.0000797700000000 ] - [ -0.0003748500000000, 0.0004105200000000, -0.0000904000000000 ] - [ -0.0145826400000000, -0.0018967000000000, 0.0157687800000000 ] - [ 0.0005968800000000, 0.0002599700000000, -0.0001411500000000 ] - [ 0.0002389000000000, -0.0008126900000000, -0.0017858400000000 ] - [ 0.0004944300000000, 0.0002928500000000, -0.0002098000000000 ] - [ -0.0180815600000000, 0.0163951300000000, -0.0067906200000000 ] - [ 0.0008411800000000, 0.0000411700000000, -0.0000852600000000 ] - [ 0.0007483400000000, 0.0003904700000000, 0.0002057900000000 ] - [ 0.0006228800000000, 0.0001702900000000, -0.0000952000000000 ] - [ -0.0391224200000000, 0.0030532300000000, 0.0308463200000000 ] - [ -0.0007555400000000, -0.0012576700000000, 0.0009011700000000 ] - [ -0.0045332500000000, 0.0015674000000000, 0.0007084900000000 ] - [ -0.0006010300000000, -0.0013460300000000, 0.0000461800000000 ] - [ 0.0129333200000000, 0.0032352600000000, 0.0019715900000000 ] - [ 0.0004250100000000, -0.0007565300000000, -0.0000722200000000 ] - [ 0.0002383400000000, -0.0005109500000000, -0.0012727600000000 ] - [ -0.0001490500000000, 0.0001740400000000, 0.0001369100000000 ] - [ -0.0370215600000000, 0.0265251600000000, -0.0073206600000000 ] - [ -0.0029502900000000, -0.0011748300000000, -0.0009637500000000 ] - [ 0.0000220700000000, 0.0002391500000000, -0.0015387500000000 ] - [ -0.0011607100000000, -0.0006662400000000, 0.0004934700000000 ] - [ 0.0120541500000000, -0.0012847000000000, 0.0016028600000000 ] - [ -0.0002944500000000, -0.0010284800000000, 0.0001987900000000 ] - [ 0.0018446800000000, 0.0021848800000000, 0.0003170000000000 ] - [ -0.0002906200000000, -0.0011407500000000, 0.0003036400000000 ] - [ 0.0023304400000000, -0.0008429300000000, -0.0005468400000000 ] - [ 0.0018900100000000, 0.0007028500000000, 0.0021813000000000 ] - [ 0.0014035900000000, -0.0010150200000000, 0.0005424700000000 ] - [ 0.0011443800000000, -0.0007973200000000, -0.0006248200000000 ] - [ -0.0656779600000000, 0.0563871300000000, 0.0337419400000000 ] - [ 0.0016977100000000, 0.0000540200000000, -0.0008178200000000 ] - [ 0.0011469800000000, 0.0024640000000000, 0.0023768900000000 ] - [ 0.0002836500000000, -0.0004952500000000, 0.0002918300000000 ] - [ 0.0141103800000000, 0.0015815500000000, 0.0004611400000000 ] - [ 0.0008786100000000, -0.0015773200000000, 0.0006350400000000 ] - [ 0.0016517800000000, 0.0010240700000000, -0.0007903000000000 ] - [ 0.0003660000000000, -0.0004556700000000, 0.0000765700000000 ] - [ -0.0021469300000000, 0.0003957300000000, 0.0030791700000000 ] - [ 0.0002437100000000, -0.0029062300000000, 0.0021632000000000 ] - [ 0.0005551100000000, -0.0001042600000000, -0.0006320000000000 ] - [ 0.0007713800000000, -0.0021705100000000, -0.0004026700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.1175544100000000, -0.3477619300000000, 0.0315139000000000 ] - [ -0.0006509700000000, 0.0115789100000000, -0.0007813900000000 ] - [ 0.0013700800000000, -0.0056935100000000, -0.0003541500000000 ] - [ -0.0006211200000000, 0.0033463900000000, -0.0003557900000000 ] - [ 0.0006721900000000, -0.0020772000000000, 0.0003542000000000 ] - [ -0.0006204100000000, 0.0014371300000000, -0.0004245500000000 ] - [ -0.0014346800000000, -0.0020724500000000, -0.0020742100000000 ] - [ -0.0001307100000000, 0.0014360800000000, 0.0002568800000000 ] - [ -0.0013542000000000, 0.0006911200000000, 0.0200017300000000 ] - [ 0.0012605000000000, 0.0044852900000000, -0.0022414700000000 ] - [ 0.0009046200000000, 0.0007259400000000, -0.0123740700000000 ] - [ 0.0011428000000000, 0.0044798400000000, 0.0020458700000000 ] - [ -0.0026341400000000, -0.0041682200000000, 0.0001656400000000 ] - [ 0.0010200800000000, 0.0025315800000000, -0.0000975700000000 ] - [ -0.0007320300000000, -0.0018113200000000, -0.0004708300000000 ] - [ 0.0004329700000000, 0.0015239500000000, -0.0002759300000000 ] - [ -0.0014970500000000, 0.0007103800000000, 0.0006349800000000 ] - [ -0.0012354600000000, 0.0007221100000000, -0.0001575700000000 ] - [ 0.0002181200000000, 0.0002318200000000, -0.0005962200000000 ] - [ -0.0005222300000000, 0.0002382000000000, -0.0000158500000000 ] - [ -0.0019716700000000, 0.0000243700000000, -0.0192751500000000 ] - [ -0.0005451600000000, 0.0043165800000000, 0.0022298600000000 ] - [ -0.0023084800000000, 0.0000076300000000, 0.0107380500000000 ] - [ -0.0007667900000000, 0.0043239200000000, -0.0020478400000000 ] - [ -0.0008955200000000, -0.0012679700000000, -0.0003792800000000 ] - [ 0.0007649200000000, 0.0013868500000000, 0.0002302200000000 ] - [ -0.0018300900000000, -0.0012745200000000, 0.0010936600000000 ] - [ 0.0007130300000000, 0.0013882900000000, -0.0007957500000000 ] - [ 0.0051207900000000, 0.0307050400000000, -0.0042050000000000 ] - [ -0.0050736400000000, 0.0302298400000000, 0.0007821400000000 ] - [ 0.0007563500000000, 0.0019572600000000, 0.0004639600000000 ] - [ 0.0004182400000000, 0.0019639700000000, -0.0013964300000000 ] - [ 0.0036385100000000, 0.0000457900000000, 0.0016015200000000 ] - [ -0.0041642200000000, 0.0006472700000000, -0.0020137600000000 ] - [ 0.0021242200000000, 0.0001914500000000, -0.0006799200000000 ] - [ -0.0021091000000000, 0.0007552000000000, 0.0002832200000000 ] - [ -0.0146230900000000, -0.0004670300000000, 0.0036644500000000 ] - [ 0.0030417600000000, 0.0032479700000000, -0.0008227800000000 ] - [ -0.0019624000000000, -0.0008734100000000, -0.0011897400000000 ] - [ 0.0007417200000000, 0.0011395800000000, 0.0001224000000000 ] - [ 0.0049419900000000, -0.0072071100000000, -0.0030094000000000 ] - [ 0.0000832100000000, 0.0013875000000000, -0.0000956700000000 ] - [ 0.0002308700000000, -0.0029479600000000, 0.0000126600000000 ] - [ 0.0000346300000000, 0.0013486200000000, -0.0002731600000000 ] - [ -0.0216158300000000, 0.0089135000000000, -0.0061248800000000 ] - [ 0.0032276500000000, 0.0027017400000000, 0.0004251600000000 ] - [ -0.0020557000000000, -0.0006262800000000, 0.0006184900000000 ] - [ 0.0009222800000000, 0.0009316800000000, -0.0004086500000000 ] - [ -0.0036001200000000, 0.0444072400000000, -0.0111895100000000 ] - [ 0.0005355400000000, -0.0068742800000000, 0.0001166500000000 ] - [ -0.0020975200000000, 0.0133251800000000, 0.0004499000000000 ] - [ 0.0007665400000000, -0.0059131700000000, 0.0003864000000000 ] - [ 0.0126299600000000, 0.0067848400000000, 0.0011044800000000 ] - [ -0.0019917800000000, -0.0025761500000000, -0.0001603400000000 ] - [ 0.0012521400000000, 0.0020025900000000, 0.0002914600000000 ] - [ -0.0005173400000000, -0.0012657100000000, 0.0006271100000000 ] - [ -0.0278915500000000, 0.1366283000000000, -0.0502673800000000 ] - [ -0.0084989800000000, -0.0125475000000000, -0.0052776800000000 ] - [ 0.0026740500000000, 0.0038901500000000, -0.0048395300000000 ] - [ -0.0014252100000000, -0.0031475000000000, 0.0018102800000000 ] - [ -0.0015905900000000, 0.0032656700000000, -0.0011270000000000 ] - [ -0.0001189700000000, -0.0028217300000000, 0.0000586200000000 ] - [ 0.0005793900000000, 0.0035136500000000, 0.0006039700000000 ] - [ -0.0002605900000000, -0.0027381700000000, 0.0004379700000000 ] - [ -0.0027000700000000, -0.0003347600000000, -0.0015680300000000 ] - [ 0.0035997100000000, -0.0003488100000000, 0.0009806200000000 ] - [ -0.0011264800000000, -0.0009865800000000, 0.0009690900000000 ] - [ 0.0020189100000000, -0.0005907900000000, -0.0001086700000000 ] - [ -0.0530969200000000, 0.1048473400000000, 0.0369999600000000 ] - [ -0.0011140500000000, -0.0127260600000000, 0.0058549400000000 ] - [ 0.0005116800000000, 0.0061559200000000, 0.0066126200000000 ] - [ -0.0001360000000000, -0.0036284500000000, -0.0008006900000000 ] - [ 0.0069210100000000, 0.0015243800000000, 0.0002747900000000 ] - [ -0.0021767800000000, -0.0023589100000000, 0.0006533400000000 ] - [ 0.0019681800000000, 0.0014675400000000, 0.0007950500000000 ] - [ -0.0008574500000000, -0.0012183200000000, -0.0000800800000000 ] - [ -0.0048001000000000, -0.0055022900000000, -0.0107149500000000 ] - [ 0.0032897200000000, -0.0066383800000000, 0.0116874700000000 ] - [ -0.0036649900000000, -0.0038584500000000, 0.0024413700000000 ] - [ 0.0009374400000000, -0.0052406700000000, -0.0013242200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.1193510600000000, 0.3433726300000000, -0.0232470800000000 ] - [ 0.0006596900000000, -0.0114660300000000, 0.0004109600000000 ] - [ -0.0013453700000000, 0.0057703100000000, -0.0000400800000000 ] - [ 0.0006462800000000, -0.0032548000000000, -0.0000206700000000 ] - [ -0.0006834400000000, 0.0019697300000000, -0.0007263400000000 ] - [ 0.0005910600000000, -0.0015122800000000, 0.0000522200000000 ] - [ 0.0014015600000000, 0.0019744900000000, 0.0016911300000000 ] - [ 0.0000995400000000, -0.0015132300000000, -0.0006322100000000 ] - [ 0.0014146300000000, -0.0008361100000000, -0.0203236300000000 ] - [ -0.0012331500000000, -0.0045506600000000, 0.0018866900000000 ] - [ -0.0009007200000000, -0.0008021400000000, 0.0118838800000000 ] - [ -0.0011156900000000, -0.0045561800000000, -0.0024336000000000 ] - [ 0.0026133300000000, 0.0042361400000000, -0.0005217500000000 ] - [ -0.0010445000000000, -0.0024409100000000, -0.0002730600000000 ] - [ 0.0007069500000000, 0.0018919300000000, 0.0000879800000000 ] - [ -0.0004601900000000, -0.0014353100000000, -0.0001012500000000 ] - [ 0.0015189400000000, -0.0006323000000000, -0.0009974800000000 ] - [ 0.0012514900000000, -0.0006203000000000, -0.0002135500000000 ] - [ -0.0001867300000000, -0.0001524800000000, 0.0002161900000000 ] - [ 0.0005482200000000, -0.0001459600000000, -0.0003617300000000 ] - [ 0.0019561200000000, -0.0000506500000000, 0.0189473800000000 ] - [ 0.0005185000000000, -0.0044050900000000, -0.0025741900000000 ] - [ 0.0023049000000000, -0.0000686100000000, -0.0111700600000000 ] - [ 0.0007373700000000, -0.0043979800000000, 0.0016481900000000 ] - [ 0.0009418900000000, 0.0011970200000000, 0.0000028100000000 ] - [ -0.0007374900000000, -0.0014750100000000, -0.0005994000000000 ] - [ 0.0018530600000000, 0.0011904400000000, -0.0014606200000000 ] - [ -0.0006822700000000, -0.0014733100000000, 0.0004167700000000 ] - [ -0.0050446300000000, -0.0301095800000000, 0.0038159700000000 ] - [ 0.0051851700000000, -0.0305837800000000, -0.0011477600000000 ] - [ -0.0007866700000000, -0.0018759800000000, -0.0008553200000000 ] - [ -0.0004451600000000, -0.0018691300000000, 0.0010099500000000 ] - [ -0.0036300100000000, -0.0004329800000000, -0.0018283100000000 ] - [ 0.0041739200000000, -0.0009997600000000, 0.0017796000000000 ] - [ -0.0021137500000000, -0.0005624700000000, 0.0004300800000000 ] - [ 0.0021110600000000, -0.0011206500000000, -0.0005284300000000 ] - [ 0.0145721000000000, 0.0009135400000000, -0.0038979500000000 ] - [ -0.0030017000000000, -0.0028597200000000, 0.0005720300000000 ] - [ 0.0019621800000000, 0.0012472100000000, 0.0009399600000000 ] - [ -0.0007370200000000, -0.0007664900000000, -0.0003626400000000 ] - [ -0.0047898900000000, 0.0068460000000000, 0.0026523500000000 ] - [ -0.0000907500000000, -0.0017552800000000, -0.0001413300000000 ] - [ -0.0002349000000000, 0.0025687100000000, -0.0002506800000000 ] - [ -0.0000419700000000, -0.0017165300000000, 0.0000267200000000 ] - [ 0.0213736800000000, -0.0084482400000000, 0.0057979100000000 ] - [ -0.0032473100000000, -0.0023219700000000, -0.0006670900000000 ] - [ 0.0020614700000000, 0.0009931200000000, -0.0008736400000000 ] - [ -0.0009244400000000, -0.0005544800000000, 0.0001653300000000 ] - [ 0.0037723600000000, -0.0445728900000000, 0.0107498000000000 ] - [ -0.0005181400000000, 0.0063989900000000, 0.0003474900000000 ] - [ 0.0021196400000000, -0.0137542400000000, 0.0000647700000000 ] - [ -0.0007481200000000, 0.0054437700000000, 0.0001196600000000 ] - [ -0.0126016700000000, -0.0062849200000000, -0.0006175700000000 ] - [ 0.0019964100000000, 0.0030220500000000, 0.0006514200000000 ] - [ -0.0012698600000000, -0.0015290500000000, 0.0002148700000000 ] - [ 0.0005108400000000, 0.0017156400000000, -0.0001307200000000 ] - [ 0.0257389000000000, -0.1288932000000000, 0.0463806100000000 ] - [ 0.0085264000000000, 0.0130050000000000, 0.0057953500000000 ] - [ -0.0026611700000000, -0.0034269200000000, 0.0053965500000000 ] - [ 0.0014326100000000, 0.0035862500000000, -0.0013153400000000 ] - [ 0.0014815000000000, -0.0036916700000000, 0.0015932800000000 ] - [ 0.0001179500000000, 0.0023560200000000, 0.0004278000000000 ] - [ -0.0005865800000000, -0.0039615300000000, -0.0001016000000000 ] - [ 0.0002569800000000, 0.0022713400000000, 0.0000621100000000 ] - [ 0.0026995800000000, -0.0001077000000000, 0.0020475500000000 ] - [ -0.0035964500000000, -0.0001319100000000, -0.0004887600000000 ] - [ 0.0011259600000000, 0.0005306600000000, -0.0004663100000000 ] - [ -0.0020107300000000, 0.0001207900000000, 0.0006061100000000 ] - [ 0.0567552000000000, -0.1078730200000000, -0.0395175400000000 ] - [ 0.0010977000000000, 0.0131487600000000, -0.0053156800000000 ] - [ -0.0005096600000000, -0.0056866500000000, -0.0060601200000000 ] - [ 0.0001241900000000, 0.0040932800000000, 0.0012902600000000 ] - [ -0.0068787100000000, -0.0010678600000000, 0.0002093400000000 ] - [ 0.0021610200000000, 0.0028215600000000, -0.0001578800000000 ] - [ -0.0019598500000000, -0.0010114000000000, -0.0002863200000000 ] - [ 0.0008618400000000, 0.0016794000000000, 0.0005744900000000 ] - [ 0.0047809300000000, 0.0051081100000000, 0.0110838300000000 ] - [ -0.0032967800000000, 0.0061198100000000, -0.0112630300000000 ] - [ 0.0036531200000000, 0.0034020300000000, -0.0019162400000000 ] - [ -0.0009497100000000, 0.0047646300000000, 0.0018375800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0793033400000000, 0.0279065600000000, -0.3575073900000000 ] - [ -0.0000391400000000, -0.0005631500000000, -0.0013818300000000 ] - [ -0.0005221500000000, -0.0001184800000000, 0.0093172800000000 ] - [ 0.0000355400000000, -0.0001257100000000, 0.0010886100000000 ] - [ -0.0018474700000000, 0.0018479300000000, -0.0001415300000000 ] - [ 0.0001648400000000, -0.0004878400000000, -0.0002194000000000 ] - [ 0.0006456500000000, -0.0005803700000000, -0.0001259800000000 ] - [ -0.0002698000000000, 0.0001977600000000, -0.0002120400000000 ] - [ -0.0020318800000000, 0.0122192300000000, 0.0243432800000000 ] - [ -0.0003979700000000, -0.0022935100000000, -0.0002275200000000 ] - [ -0.0024588700000000, -0.0200842300000000, 0.0240187100000000 ] - [ 0.0004432500000000, 0.0020188300000000, -0.0002055300000000 ] - [ -0.0015326900000000, 0.0003869300000000, -0.0034360700000000 ] - [ -0.0000343500000000, 0.0001293300000000, -0.0008450900000000 ] - [ 0.0005090100000000, -0.0002394300000000, 0.0022589100000000 ] - [ 0.0000159300000000, -0.0000461200000000, 0.0004909000000000 ] - [ 0.0009394300000000, 0.0000676600000000, -0.0016409500000000 ] - [ -0.0007976900000000, 0.0008649800000000, -0.0016405200000000 ] - [ -0.0006180400000000, 0.0002166500000000, 0.0012035700000000 ] - [ -0.0000996500000000, -0.0003670500000000, 0.0012039000000000 ] - [ 0.0038866500000000, -0.0111069100000000, 0.0181979600000000 ] - [ 0.0002852400000000, 0.0018164300000000, -0.0003827700000000 ] - [ -0.0076993800000000, 0.0189761800000000, 0.0179718700000000 ] - [ -0.0003747200000000, -0.0024407000000000, -0.0003529600000000 ] - [ -0.0019372700000000, -0.0013247400000000, -0.0000177600000000 ] - [ 0.0002647200000000, 0.0005661800000000, -0.0001897600000000 ] - [ -0.0000015800000000, 0.0001504400000000, -0.0000000300000000 ] - [ -0.0002708600000000, -0.0004563000000000, -0.0001818100000000 ] - [ 0.0006676800000000, 0.0009055100000000, -0.0086865600000000 ] - [ -0.0001540800000000, -0.0039252300000000, -0.0087181100000000 ] - [ -0.0002642000000000, -0.0011449500000000, 0.0081575400000000 ] - [ 0.0009028200000000, 0.0006869400000000, 0.0081564600000000 ] - [ 0.0024481200000000, 0.0013935100000000, -0.0012715900000000 ] - [ 0.0018097100000000, -0.0018233700000000, -0.0012528700000000 ] - [ -0.0031614500000000, -0.0015538800000000, 0.0010639000000000 ] - [ -0.0026644200000000, 0.0017719400000000, 0.0008128600000000 ] - [ -0.0086124600000000, 0.0040457700000000, -0.0046436000000000 ] - [ -0.0000145300000000, 0.0002119100000000, -0.0007220900000000 ] - [ 0.0014267500000000, 0.0001916500000000, 0.0026384600000000 ] - [ -0.0000909500000000, 0.0001011700000000, 0.0004134100000000 ] - [ -0.0193603200000000, -0.0006303300000000, 0.0094410900000000 ] - [ -0.0004248400000000, -0.0001827900000000, -0.0005345500000000 ] - [ 0.0054291700000000, 0.0001768500000000, 0.0032297700000000 ] - [ 0.0005613500000000, -0.0002987100000000, 0.0002906900000000 ] - [ 0.0033816800000000, -0.0028552800000000, -0.0061965600000000 ] - [ 0.0000008200000000, 0.0003215400000000, -0.0007980300000000 ] - [ -0.0019960600000000, 0.0003104600000000, 0.0030794800000000 ] - [ -0.0000438500000000, -0.0000455300000000, 0.0005351200000000 ] - [ -0.0299717100000000, -0.0104488300000000, 0.1685462400000000 ] - [ 0.0006446300000000, -0.0000938700000000, 0.0021131500000000 ] - [ -0.0048130700000000, -0.0027011000000000, -0.0167030500000000 ] - [ -0.0008045100000000, 0.0001361100000000, -0.0017037800000000 ] - [ -0.0035048600000000, -0.0005324500000000, 0.0015796600000000 ] - [ -0.0002093000000000, -0.0000065600000000, 0.0009211700000000 ] - [ 0.0017775600000000, -0.0002293000000000, -0.0021705600000000 ] - [ 0.0003404200000000, 0.0005916300000000, -0.0006885100000000 ] - [ 0.0076963700000000, -0.0448909800000000, 0.0657252300000000 ] - [ 0.0010241500000000, -0.0003067000000000, 0.0030294500000000 ] - [ 0.0016372300000000, 0.0009423400000000, -0.0147525400000000 ] - [ -0.0004415400000000, 0.0010835900000000, -0.0021474000000000 ] - [ 0.0122718100000000, -0.0029117000000000, 0.0051597800000000 ] - [ 0.0001828100000000, -0.0002418500000000, 0.0012362500000000 ] - [ -0.0045220700000000, 0.0007287400000000, -0.0021628300000000 ] - [ -0.0003601800000000, -0.0001337300000000, -0.0006293000000000 ] - [ -0.0011890700000000, -0.0017478300000000, 0.0023185400000000 ] - [ -0.0011836500000000, 0.0008930200000000, 0.0023860300000000 ] - [ 0.0017375400000000, 0.0006501700000000, -0.0012786300000000 ] - [ 0.0018917700000000, -0.0004658500000000, -0.0013029700000000 ] - [ -0.0323443100000000, 0.0373271600000000, 0.0656096400000000 ] - [ 0.0003873800000000, 0.0010057500000000, 0.0022394100000000 ] - [ -0.0015074100000000, -0.0013826000000000, -0.0140072400000000 ] - [ -0.0001204200000000, 0.0004135300000000, -0.0017310200000000 ] - [ 0.0042827700000000, 0.0003954700000000, 0.0009800400000000 ] - [ 0.0001574100000000, 0.0004458200000000, 0.0009954700000000 ] - [ -0.0009538100000000, 0.0005192400000000, -0.0021445100000000 ] - [ 0.0000050400000000, 0.0000444300000000, -0.0006571500000000 ] - [ -0.0051522900000000, -0.0117109500000000, 0.0065435100000000 ] - [ -0.0020617400000000, 0.0094655400000000, 0.0063978800000000 ] - [ 0.0081152500000000, 0.0100897200000000, -0.0055631500000000 ] - [ 0.0015867600000000, -0.0117157000000000, -0.0045196800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0767512500000000, -0.0268400400000000, 0.3455557500000000 ] - [ 0.0000753200000000, 0.0006322000000000, 0.0010092500000000 ] - [ 0.0005459200000000, 0.0001982400000000, -0.0096520500000000 ] - [ -0.0000092300000000, 0.0002123400000000, -0.0014551600000000 ] - [ 0.0018021700000000, -0.0019200500000000, -0.0002423100000000 ] - [ -0.0001927200000000, 0.0003990700000000, -0.0001590800000000 ] - [ -0.0006662200000000, 0.0004973300000000, -0.0002268700000000 ] - [ 0.0002438400000000, -0.0002813300000000, -0.0001515400000000 ] - [ 0.0020514200000000, -0.0120420400000000, -0.0243397600000000 ] - [ 0.0004216900000000, 0.0021836600000000, -0.0001667300000000 ] - [ 0.0024786500000000, 0.0202403500000000, -0.0246639100000000 ] - [ -0.0004191800000000, -0.0021119500000000, -0.0001451600000000 ] - [ 0.0014982700000000, -0.0002979100000000, 0.0030398000000000 ] - [ 0.0000063900000000, -0.0000431200000000, 0.0004684800000000 ] - [ -0.0005401400000000, 0.0003223000000000, -0.0026198700000000 ] - [ -0.0000436900000000, 0.0001314700000000, -0.0008601100000000 ] - [ -0.0008977600000000, 0.0000144900000000, 0.0012562900000000 ] - [ 0.0008123700000000, -0.0007646100000000, 0.0012566300000000 ] - [ 0.0006412800000000, -0.0001264800000000, -0.0015690500000000 ] - [ 0.0001303700000000, 0.0004482100000000, -0.0015687600000000 ] - [ -0.0038454000000000, 0.0107992600000000, -0.0183092200000000 ] - [ -0.0003094600000000, -0.0018821400000000, -0.0000187900000000 ] - [ 0.0077501200000000, -0.0192507200000000, -0.0185353400000000 ] - [ 0.0003494300000000, 0.0023606300000000, 0.0000108200000000 ] - [ 0.0019506400000000, 0.0012271900000000, -0.0003632900000000 ] - [ -0.0002355800000000, -0.0006488900000000, -0.0001884800000000 ] - [ 0.0000141100000000, -0.0002341800000000, -0.0003453400000000 ] - [ 0.0002977700000000, 0.0003708400000000, -0.0001804300000000 ] - [ -0.0007105400000000, -0.0010210000000000, 0.0083180600000000 ] - [ 0.0001080800000000, 0.0040968100000000, 0.0082870800000000 ] - [ 0.0002548100000000, 0.0012643900000000, -0.0085051100000000 ] - [ -0.0009321100000000, -0.0006301500000000, -0.0085062800000000 ] - [ -0.0024337600000000, -0.0017506600000000, 0.0010005800000000 ] - [ -0.0017996400000000, 0.0014461400000000, 0.0009820200000000 ] - [ 0.0031728700000000, 0.0011884900000000, -0.0012991300000000 ] - [ 0.0026783800000000, -0.0021433300000000, -0.0010484600000000 ] - [ 0.0084159200000000, -0.0036057600000000, 0.0044821800000000 ] - [ -0.0000034400000000, 0.0001464000000000, 0.0004836800000000 ] - [ -0.0013982000000000, 0.0001761700000000, -0.0028697200000000 ] - [ 0.0000968600000000, 0.0002720200000000, -0.0006584000000000 ] - [ 0.0191278400000000, 0.0002183800000000, -0.0095765800000000 ] - [ 0.0004229500000000, -0.0001850000000000, 0.0002806400000000 ] - [ -0.0054525800000000, -0.0005491100000000, -0.0034695600000000 ] - [ -0.0005632900000000, -0.0000689200000000, -0.0005319200000000 ] - [ -0.0032641600000000, 0.0031400200000000, 0.0059757900000000 ] - [ 0.0000094000000000, 0.0000528000000000, 0.0005578400000000 ] - [ 0.0019580200000000, 0.0000578200000000, -0.0033071500000000 ] - [ 0.0000370200000000, 0.0004082300000000, -0.0007811400000000 ] - [ 0.0271392500000000, 0.0089126100000000, -0.1570608400000000 ] - [ -0.0006328000000000, -0.0003615300000000, -0.0015792400000000 ] - [ 0.0048247000000000, 0.0022425200000000, 0.0171941900000000 ] - [ 0.0008134500000000, -0.0005940600000000, 0.0021836100000000 ] - [ 0.0034268600000000, 0.0009709600000000, -0.0010987900000000 ] - [ 0.0001965900000000, 0.0004587900000000, -0.0004351300000000 ] - [ -0.0017559600000000, 0.0006858400000000, 0.0026611800000000 ] - [ -0.0003414500000000, -0.0001263600000000, 0.0011852600000000 ] - [ -0.0081590100000000, 0.0469403000000000, -0.0651429400000000 ] - [ -0.0010376100000000, 0.0007448800000000, -0.0025772800000000 ] - [ -0.0016147000000000, -0.0004763700000000, 0.0151847100000000 ] - [ 0.0004578100000000, -0.0006019100000000, 0.0026411600000000 ] - [ -0.0122137000000000, 0.0024382000000000, -0.0046138200000000 ] - [ -0.0001920200000000, -0.0002174500000000, -0.0007285900000000 ] - [ 0.0045284000000000, -0.0011857100000000, 0.0026337000000000 ] - [ 0.0003540200000000, -0.0003256400000000, 0.0011148100000000 ] - [ 0.0011983800000000, 0.0012797600000000, -0.0017958100000000 ] - [ 0.0011870100000000, -0.0013464300000000, -0.0018653100000000 ] - [ -0.0017359900000000, -0.0011077500000000, 0.0017574300000000 ] - [ -0.0018911900000000, -0.0000008700000000, 0.0017814100000000 ] - [ 0.0333376800000000, -0.0382694500000000, -0.0650470300000000 ] - [ -0.0003733500000000, -0.0005047200000000, -0.0018064900000000 ] - [ 0.0014866400000000, 0.0018444700000000, 0.0144428500000000 ] - [ 0.0001052500000000, 0.0000253900000000, 0.0022289100000000 ] - [ -0.0041990500000000, 0.0000559900000000, -0.0004916200000000 ] - [ -0.0001397900000000, 0.0000177900000000, -0.0005088900000000 ] - [ 0.0009425800000000, -0.0000510000000000, 0.0026359800000000 ] - [ -0.0000014500000000, 0.0004111000000000, 0.0011544700000000 ] - [ 0.0050934900000000, 0.0111683300000000, -0.0059006300000000 ] - [ 0.0020362200000000, -0.0098432300000000, -0.0057866600000000 ] - [ -0.0081253100000000, -0.0105498900000000, 0.0060107300000000 ] - [ -0.0015985100000000, 0.0112575900000000, 0.0049784900000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011417700000000, 0.0036751800000000, 0.0022464500000000 ] - [ 0.0013747200000000, -0.0041280500000000, 0.0016168300000000 ] - [ 0.0006594600000000, 0.0021561500000000, -0.0033439400000000 ] - [ 0.0008454100000000, -0.0020685100000000, -0.0028558400000000 ] - [ 0.0297903100000000, -0.0147419800000000, 0.0083851500000000 ] - [ 0.0007431200000000, 0.0029844600000000, -0.0001816500000000 ] - [ 0.0011494800000000, -0.0020043000000000, -0.0015993600000000 ] - [ 0.0003563700000000, 0.0006959700000000, -0.0000923100000000 ] - [ 0.0293404100000000, 0.0144543400000000, -0.0086430100000000 ] - [ 0.0007691300000000, -0.0030590200000000, -0.0001922500000000 ] - [ 0.0011782900000000, 0.0019205000000000, 0.0012255900000000 ] - [ 0.0003838600000000, -0.0007828500000000, -0.0002796600000000 ] - [ 0.0011027500000000, -0.0035933500000000, -0.0026352400000000 ] - [ 0.0013450300000000, 0.0042097200000000, -0.0019929500000000 ] - [ 0.0006227700000000, -0.0020818300000000, 0.0029901600000000 ] - [ 0.0008141500000000, 0.0021512000000000, 0.0024862500000000 ] - [ 0.0145608000000000, 0.0049464700000000, -0.0194934400000000 ] - [ -0.0005808600000000, 0.0001283000000000, -0.0006109600000000 ] - [ -0.0002320100000000, 0.0002800800000000, 0.0052568000000000 ] - [ -0.0004791900000000, 0.0000790000000000, 0.0003769800000000 ] - [ -0.0008415300000000, 0.0031886700000000, -0.0001823400000000 ] - [ 0.0179449300000000, -0.0214474100000000, -0.0034977600000000 ] - [ -0.0006317100000000, 0.0008789300000000, -0.0001447200000000 ] - [ -0.0007503300000000, -0.0020983400000000, 0.0017888700000000 ] - [ -0.0008305700000000, -0.0032864700000000, -0.0001908300000000 ] - [ 0.0180550400000000, 0.0215412600000000, 0.0031472100000000 ] - [ -0.0006082700000000, -0.0009676900000000, -0.0002252200000000 ] - [ -0.0007290900000000, 0.0020187400000000, -0.0021651400000000 ] - [ 0.0144915000000000, -0.0047849800000000, 0.0189935200000000 ] - [ -0.0006054700000000, -0.0000457800000000, 0.0002363700000000 ] - [ -0.0002347900000000, -0.0001852600000000, -0.0056240700000000 ] - [ -0.0005039100000000, 0.0000026400000000, -0.0007479700000000 ] - [ -0.5497967200000000, -0.0037290400000000, 0.0025343100000000 ] - [ -0.0033991000000000, -0.0001839000000000, -0.0001241800000000 ] - [ -0.0048783500000000, -0.0001841500000000, -0.0001219400000000 ] - [ -0.0020543100000000, -0.0001853000000000, -0.0001219300000000 ] - [ -0.0034037600000000, 0.0001901000000000, -0.0001176900000000 ] - [ -0.0080784600000000, 0.0001789700000000, -0.0001095200000000 ] - [ -0.0034036900000000, 0.0001898700000000, -0.0001237500000000 ] - [ -0.0080783400000000, 0.0001721400000000, -0.0001323200000000 ] - [ 0.0115975000000000, -0.0002073200000000, -0.0001307700000000 ] - [ 0.0115974600000000, -0.0001889100000000, -0.0001223800000000 ] - [ 0.0034061200000000, -0.0001859800000000, -0.0001196600000000 ] - [ 0.0034060300000000, -0.0001850900000000, -0.0001222900000000 ] - [ 0.0108743600000000, 0.0001883100000000, -0.0001209400000000 ] - [ 0.0030141600000000, 0.0001849100000000, -0.0001217500000000 ] - [ 0.0108750500000000, 0.0001936100000000, -0.0001046500000000 ] - [ 0.0030141600000000, 0.0001833300000000, -0.0001209500000000 ] - [ -0.0071757400000000, -0.0149129600000000, -0.0054795600000000 ] - [ -0.0097008300000000, 0.0081360800000000, -0.0057024300000000 ] - [ -0.0028558500000000, -0.0019939600000000, 0.0013141000000000 ] - [ -0.0034841300000000, 0.0008213800000000, 0.0011230500000000 ] - [ -0.0099244500000000, 0.0085863000000000, 0.0052312900000000 ] - [ -0.0025498400000000, -0.0017490200000000, 0.0010916800000000 ] - [ -0.0079376600000000, -0.0005413200000000, -0.0150911500000000 ] - [ -0.0026844900000000, -0.0015479500000000, -0.0010775700000000 ] - [ -0.0099172100000000, -0.0081458000000000, -0.0047381300000000 ] - [ -0.0025418800000000, 0.0022122100000000, -0.0005973900000000 ] - [ -0.0079546300000000, 0.0009749300000000, 0.0155108200000000 ] - [ -0.0026764200000000, 0.0020105600000000, 0.0015670100000000 ] - [ -0.0071600300000000, 0.0145123900000000, 0.0060194600000000 ] - [ -0.0097163500000000, -0.0085760300000000, 0.0062006800000000 ] - [ -0.0028631100000000, 0.0015331900000000, -0.0008281600000000 ] - [ -0.0034912000000000, -0.0012788900000000, -0.0006277600000000 ] - [ 0.2209888200000000, 0.0417231700000000, -0.0311411700000000 ] - [ 0.0033697100000000, 0.0000578800000000, 0.0012662100000000 ] - [ 0.0043369300000000, 0.0008145600000000, -0.0010010000000000 ] - [ 0.0019135200000000, -0.0000083100000000, 0.0000047000000000 ] - [ 0.0034895900000000, -0.0014703500000000, -0.0007780600000000 ] - [ 0.0077290300000000, 0.0111053200000000, -0.0047255800000000 ] - [ 0.0032638600000000, -0.0017967500000000, 0.0018830900000000 ] - [ 0.0065023900000000, 0.0044778100000000, 0.0123610100000000 ] - [ 0.0035161000000000, 0.0019281500000000, 0.0012691100000000 ] - [ 0.0077724900000000, -0.0106425100000000, 0.0052060600000000 ] - [ 0.0032946500000000, 0.0022591100000000, -0.0013894100000000 ] - [ 0.0065742200000000, -0.0040082800000000, -0.0118633100000000 ] - [ 0.2059714100000000, -0.0387070700000000, 0.0289990800000000 ] - [ 0.0033568200000000, -0.0005154000000000, -0.0007667200000000 ] - [ 0.0043184300000000, -0.0012779900000000, 0.0014998200000000 ] - [ 0.0019021900000000, -0.0004478300000000, 0.0004891400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004834500000000, 0.0002713200000000, 0.0013750500000000 ] - [ -0.0001995900000000, 0.0008515100000000, -0.0018342100000000 ] - [ 0.0000474000000000, 0.0004076900000000, -0.0015682400000000 ] - [ -0.0003661100000000, 0.0009688100000000, 0.0017654700000000 ] - [ -0.0118073200000000, -0.0007118400000000, -0.0040127100000000 ] - [ -0.0006070800000000, 0.0030233500000000, -0.0002283100000000 ] - [ 0.0002871700000000, -0.0010860300000000, -0.0002018700000000 ] - [ -0.0002306000000000, 0.0009222000000000, -0.0001102400000000 ] - [ 0.0118073200000000, -0.0007118400000000, -0.0040127100000000 ] - [ 0.0006070800000000, 0.0030233500000000, -0.0002283100000000 ] - [ -0.0002871700000000, -0.0010860300000000, -0.0002018700000000 ] - [ 0.0002306000000000, 0.0009222000000000, -0.0001102400000000 ] - [ -0.0004834500000000, 0.0002713200000000, 0.0013750500000000 ] - [ 0.0001995900000000, 0.0008515100000000, -0.0018342100000000 ] - [ -0.0000474000000000, 0.0004076900000000, -0.0015682400000000 ] - [ 0.0003661100000000, 0.0009688100000000, 0.0017654700000000 ] - [ 0.0016706300000000, -0.0070020400000000, -0.0006144900000000 ] - [ -0.0004379400000000, 0.0015975400000000, -0.0001976200000000 ] - [ 0.0006358500000000, -0.0027285000000000, 0.0001665700000000 ] - [ -0.0004704800000000, 0.0015593200000000, -0.0003095400000000 ] - [ 0.0001312900000000, 0.0024830400000000, -0.0003300600000000 ] - [ -0.0162000200000000, 0.0087026300000000, 0.0028369900000000 ] - [ 0.0000075800000000, 0.0007131200000000, 0.0000283300000000 ] - [ -0.0002122000000000, -0.0008401600000000, -0.0003200900000000 ] - [ -0.0001312900000000, 0.0024830400000000, -0.0003300600000000 ] - [ 0.0162000200000000, 0.0087026300000000, 0.0028369900000000 ] - [ -0.0000075800000000, 0.0007131200000000, 0.0000283300000000 ] - [ 0.0002122000000000, -0.0008401600000000, -0.0003200900000000 ] - [ -0.0016706300000000, -0.0070020400000000, -0.0006144900000000 ] - [ 0.0004379400000000, 0.0015975400000000, -0.0001976200000000 ] - [ -0.0006358500000000, -0.0027285000000000, 0.0001665700000000 ] - [ 0.0004704800000000, 0.0015593200000000, -0.0003095400000000 ] - [ 0.0000000000000000, -0.0679274800000000, 0.0130221600000000 ] - [ 0.0000000000000000, 0.0010354400000000, -0.0001553300000000 ] - [ 0.0000000000000000, -0.0007634900000000, -0.0000659500000000 ] - [ 0.0000000000000000, 0.0003555100000000, -0.0001143100000000 ] - [ 0.0000000000000000, 0.0014471700000000, 0.0007286800000000 ] - [ 0.0000000000000000, 0.0003679800000000, -0.0022020700000000 ] - [ 0.0000000000000000, 0.0014463800000000, -0.0008510100000000 ] - [ 0.0000000000000000, 0.0003668500000000, 0.0023493300000000 ] - [ 0.0000000000000000, 0.0015390900000000, 0.0004329200000000 ] - [ 0.0000000000000000, 0.0015346500000000, -0.0015110700000000 ] - [ 0.0000000000000000, -0.0002120000000000, -0.0003606700000000 ] - [ 0.0000000000000000, -0.0002109500000000, 0.0001913900000000 ] - [ 0.0000000000000000, -0.0007488000000000, 0.0001164200000000 ] - [ 0.0000000000000000, 0.0009092300000000, -0.0001772400000000 ] - [ 0.0000000000000000, -0.0007509700000000, -0.0024735700000000 ] - [ 0.0000000000000000, 0.0009118600000000, 0.0001471700000000 ] - [ -0.0008746800000000, -0.0043445600000000, -0.0016229500000000 ] - [ 0.0014636600000000, -0.0057814700000000, 0.0047667000000000 ] - [ 0.0001055600000000, -0.0000480300000000, 0.0010466600000000 ] - [ 0.0000659700000000, -0.0001385300000000, -0.0007800900000000 ] - [ 0.0001423100000000, 0.0029664300000000, -0.0007108500000000 ] - [ 0.0002856600000000, -0.0016543300000000, 0.0004063400000000 ] - [ -0.0007159400000000, 0.0027796900000000, 0.0057773200000000 ] - [ 0.0002210600000000, -0.0019811900000000, -0.0004994300000000 ] - [ -0.0001423100000000, 0.0029664300000000, -0.0007108500000000 ] - [ -0.0002856600000000, -0.0016543300000000, 0.0004063400000000 ] - [ 0.0007159400000000, 0.0027796900000000, 0.0057773200000000 ] - [ -0.0002210600000000, -0.0019811900000000, -0.0004994300000000 ] - [ 0.0008746800000000, -0.0043445600000000, -0.0016229500000000 ] - [ -0.0014636600000000, -0.0057814700000000, 0.0047667000000000 ] - [ -0.0001055600000000, -0.0000480300000000, 0.0010466600000000 ] - [ -0.0000659700000000, -0.0001385300000000, -0.0007800900000000 ] - [ 0.0411569400000000, 0.0338654400000000, -0.0058442900000000 ] - [ 0.0004709800000000, -0.0034790000000000, 0.0003682900000000 ] - [ -0.0001389400000000, 0.0010366600000000, 0.0002780700000000 ] - [ 0.0002425200000000, -0.0016830900000000, 0.0002764200000000 ] - [ -0.0007976300000000, -0.0017769100000000, -0.0005873100000000 ] - [ 0.0023848700000000, 0.0018060000000000, 0.0018627900000000 ] - [ -0.0011140400000000, -0.0020379300000000, 0.0016172200000000 ] - [ 0.0006074400000000, 0.0016886400000000, -0.0073383400000000 ] - [ 0.0007976300000000, -0.0017769100000000, -0.0005873100000000 ] - [ -0.0023848700000000, 0.0018060000000000, 0.0018627900000000 ] - [ 0.0011140400000000, -0.0020379300000000, 0.0016172200000000 ] - [ -0.0006074400000000, 0.0016886400000000, -0.0073383400000000 ] - [ -0.0411569400000000, 0.0338654400000000, -0.0058442900000000 ] - [ -0.0004709800000000, -0.0034790000000000, 0.0003682900000000 ] - [ 0.0001389400000000, 0.0010366600000000, 0.0002780700000000 ] - [ -0.0002425200000000, -0.0016830900000000, 0.0002764200000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004830400000000, -0.0001988700000000, -0.0017686100000000 ] - [ 0.0002101200000000, -0.0007944900000000, 0.0014349500000000 ] - [ -0.0000375400000000, -0.0003368800000000, 0.0011724600000000 ] - [ 0.0003788300000000, -0.0009047400000000, -0.0021534400000000 ] - [ 0.0118379700000000, 0.0006595100000000, 0.0036389300000000 ] - [ 0.0005988000000000, -0.0030880300000000, -0.0001655100000000 ] - [ -0.0002956100000000, 0.0010263300000000, -0.0001868100000000 ] - [ 0.0002207900000000, -0.0009882400000000, -0.0002827400000000 ] - [ -0.0118379700000000, 0.0006595100000000, 0.0036389300000000 ] - [ -0.0005988000000000, -0.0030880300000000, -0.0001655100000000 ] - [ 0.0002956100000000, 0.0010263300000000, -0.0001868100000000 ] - [ -0.0002207900000000, -0.0009882400000000, -0.0002827400000000 ] - [ 0.0004830400000000, -0.0001988700000000, -0.0017686100000000 ] - [ -0.0002101200000000, -0.0007944900000000, 0.0014349500000000 ] - [ 0.0000375400000000, -0.0003368800000000, 0.0011724600000000 ] - [ -0.0003788300000000, -0.0009047400000000, -0.0021534400000000 ] - [ -0.0016871500000000, 0.0070536300000000, 0.0002323700000000 ] - [ 0.0004505000000000, -0.0015347900000000, -0.0001999400000000 ] - [ -0.0006251200000000, 0.0027890100000000, -0.0005619200000000 ] - [ 0.0004835200000000, -0.0014948400000000, -0.0000827100000000 ] - [ -0.0001521900000000, -0.0025426400000000, -0.0000629200000000 ] - [ 0.0159809200000000, -0.0086695200000000, -0.0031589400000000 ] - [ -0.0000203100000000, -0.0007742500000000, -0.0004252600000000 ] - [ 0.0001999200000000, 0.0007681000000000, -0.0000689600000000 ] - [ 0.0001521900000000, -0.0025426400000000, -0.0000629200000000 ] - [ -0.0159809200000000, -0.0086695200000000, -0.0031589400000000 ] - [ 0.0000203100000000, -0.0007742500000000, -0.0004252600000000 ] - [ -0.0001999200000000, 0.0007681000000000, -0.0000689600000000 ] - [ 0.0016871500000000, 0.0070536300000000, 0.0002323700000000 ] - [ -0.0004505000000000, -0.0015347900000000, -0.0001999400000000 ] - [ 0.0006251200000000, 0.0027890100000000, -0.0005619200000000 ] - [ -0.0004835200000000, -0.0014948400000000, -0.0000827100000000 ] - [ 0.0000000000000000, 0.0686640600000000, -0.0135185200000000 ] - [ 0.0000000000000000, -0.0014375400000000, -0.0000565600000000 ] - [ 0.0000000000000000, 0.0003779200000000, -0.0001530700000000 ] - [ 0.0000000000000000, -0.0007422900000000, -0.0001063600000000 ] - [ 0.0000000000000000, -0.0010662000000000, -0.0009544000000000 ] - [ 0.0000000000000000, 0.0000236100000000, 0.0019593500000000 ] - [ 0.0000000000000000, -0.0010665900000000, 0.0006387100000000 ] - [ 0.0000000000000000, 0.0000240000000000, -0.0025573200000000 ] - [ 0.0000000000000000, -0.0019065700000000, -0.0006519800000000 ] - [ 0.0000000000000000, -0.0019122300000000, 0.0012784800000000 ] - [ 0.0000000000000000, -0.0001795300000000, 0.0001469500000000 ] - [ 0.0000000000000000, -0.0001796000000000, -0.0004087900000000 ] - [ 0.0000000000000000, 0.0011443900000000, -0.0003324500000000 ] - [ 0.0000000000000000, -0.0005216400000000, -0.0000399200000000 ] - [ 0.0000000000000000, 0.0011414200000000, 0.0022508800000000 ] - [ 0.0000000000000000, -0.0005194400000000, -0.0003607000000000 ] - [ 0.0008915400000000, 0.0038464000000000, 0.0021096100000000 ] - [ -0.0014707400000000, 0.0053034400000000, -0.0042502000000000 ] - [ -0.0001090700000000, -0.0004270400000000, -0.0005452300000000 ] - [ -0.0000732400000000, -0.0003260500000000, 0.0012781800000000 ] - [ -0.0001322700000000, -0.0025311900000000, 0.0012050400000000 ] - [ -0.0002814500000000, 0.0021241600000000, 0.0000971200000000 ] - [ 0.0007171000000000, -0.0023084000000000, -0.0052492100000000 ] - [ -0.0002170100000000, 0.0024486900000000, 0.0010007300000000 ] - [ 0.0001322700000000, -0.0025311900000000, 0.0012050400000000 ] - [ 0.0002814500000000, 0.0021241600000000, 0.0000971200000000 ] - [ -0.0007171000000000, -0.0023084000000000, -0.0052492100000000 ] - [ 0.0002170100000000, 0.0024486900000000, 0.0010007300000000 ] - [ -0.0008915400000000, 0.0038464000000000, 0.0021096100000000 ] - [ 0.0014707400000000, 0.0053034400000000, -0.0042502000000000 ] - [ 0.0001090700000000, -0.0004270400000000, -0.0005452300000000 ] - [ 0.0000732400000000, -0.0003260500000000, 0.0012781800000000 ] - [ -0.0415538700000000, -0.0349817700000000, 0.0064021400000000 ] - [ -0.0004788700000000, 0.0030122400000000, 0.0001357900000000 ] - [ 0.0001286300000000, -0.0015067800000000, 0.0002226900000000 ] - [ -0.0002513700000000, 0.0012120800000000, 0.0002242700000000 ] - [ 0.0008155800000000, 0.0022486400000000, 0.0010964400000000 ] - [ -0.0023583300000000, -0.0013037200000000, -0.0013613700000000 ] - [ 0.0011335600000000, 0.0025083200000000, -0.0011190900000000 ] - [ -0.0006039500000000, -0.0012102100000000, 0.0078249900000000 ] - [ -0.0008155800000000, 0.0022486400000000, 0.0010964400000000 ] - [ 0.0023583300000000, -0.0013037200000000, -0.0013613700000000 ] - [ -0.0011335600000000, 0.0025083200000000, -0.0011190900000000 ] - [ 0.0006039500000000, -0.0012102100000000, 0.0078249900000000 ] - [ 0.0415538700000000, -0.0349817700000000, 0.0064021400000000 ] - [ 0.0004788700000000, 0.0030122400000000, 0.0001357900000000 ] - [ -0.0001286300000000, -0.0015067800000000, 0.0002226900000000 ] - [ 0.0002513700000000, 0.0012120800000000, 0.0002242700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003776700000000, 0.0017503000000000, -0.0013268600000000 ] - [ 0.0006808600000000, -0.0018598100000000, -0.0013082600000000 ] - [ -0.0002660600000000, -0.0005176500000000, 0.0009815300000000 ] - [ -0.0004386900000000, 0.0004416400000000, 0.0007280500000000 ] - [ 0.0068505000000000, -0.0038229600000000, -0.0047726000000000 ] - [ -0.0000852800000000, 0.0006574500000000, -0.0007980200000000 ] - [ 0.0000389100000000, 0.0010263500000000, 0.0025576300000000 ] - [ 0.0000262800000000, -0.0002789200000000, 0.0003393600000000 ] - [ -0.0068505000000000, -0.0038229600000000, -0.0047726000000000 ] - [ 0.0000852800000000, 0.0006574500000000, -0.0007980200000000 ] - [ -0.0000389100000000, 0.0010263500000000, 0.0025576300000000 ] - [ -0.0000262800000000, -0.0002789200000000, 0.0003393600000000 ] - [ -0.0003776700000000, 0.0017503000000000, -0.0013268600000000 ] - [ -0.0006808600000000, -0.0018598100000000, -0.0013082600000000 ] - [ 0.0002660600000000, -0.0005176500000000, 0.0009815300000000 ] - [ 0.0004386900000000, 0.0004416400000000, 0.0007280500000000 ] - [ -0.0156807000000000, -0.0027734600000000, 0.0092608200000000 ] - [ 0.0000252200000000, 0.0000587700000000, -0.0006028500000000 ] - [ 0.0016780600000000, 0.0001702100000000, 0.0031599100000000 ] - [ 0.0000942200000000, -0.0001135500000000, 0.0002138200000000 ] - [ 0.0000290100000000, -0.0005790500000000, -0.0008739100000000 ] - [ -0.0066262800000000, 0.0059228100000000, -0.0062995500000000 ] - [ 0.0000213800000000, 0.0002512100000000, 0.0004610200000000 ] - [ 0.0003240000000000, -0.0007814100000000, 0.0029970500000000 ] - [ -0.0000290100000000, -0.0005790500000000, -0.0008739100000000 ] - [ 0.0066262800000000, 0.0059228100000000, -0.0062995500000000 ] - [ -0.0000213800000000, 0.0002512100000000, 0.0004610200000000 ] - [ -0.0003240000000000, -0.0007814100000000, 0.0029970500000000 ] - [ 0.0156807000000000, -0.0027734600000000, 0.0092608200000000 ] - [ -0.0000252200000000, 0.0000587700000000, -0.0006028500000000 ] - [ -0.0016780600000000, 0.0001702100000000, 0.0031599100000000 ] - [ -0.0000942200000000, -0.0001135500000000, 0.0002138200000000 ] - [ 0.0000000000000000, 0.0132337300000000, -0.0587662900000000 ] - [ 0.0000000000000000, -0.0002462100000000, -0.0005396600000000 ] - [ 0.0000000000000000, -0.0001443300000000, 0.0016942000000000 ] - [ 0.0000000000000000, -0.0001944600000000, 0.0002422700000000 ] - [ 0.0000000000000000, 0.0009325200000000, 0.0001773500000000 ] - [ 0.0000000000000000, -0.0022546400000000, 0.0015680700000000 ] - [ 0.0000000000000000, -0.0006556800000000, 0.0001779900000000 ] - [ 0.0000000000000000, 0.0022873400000000, 0.0015790800000000 ] - [ 0.0000000000000000, -0.0015763000000000, -0.0012741800000000 ] - [ 0.0000000000000000, 0.0003518900000000, -0.0012737200000000 ] - [ 0.0000000000000000, 0.0001048600000000, 0.0005166600000000 ] - [ 0.0000000000000000, -0.0004441700000000, 0.0005128000000000 ] - [ 0.0000000000000000, 0.0025485800000000, 0.0003749000000000 ] - [ 0.0000000000000000, -0.0000649300000000, -0.0000501900000000 ] - [ 0.0000000000000000, -0.0000329600000000, 0.0003662700000000 ] - [ 0.0000000000000000, 0.0002609100000000, -0.0000495600000000 ] - [ -0.0009348200000000, 0.0019770700000000, 0.0038731700000000 ] - [ 0.0003497600000000, -0.0014408200000000, 0.0039919300000000 ] - [ -0.0000194300000000, -0.0010381700000000, -0.0014903000000000 ] - [ -0.0004050100000000, 0.0005236200000000, -0.0014890100000000 ] - [ 0.0022334000000000, -0.0071786300000000, -0.0026058000000000 ] - [ 0.0001228700000000, 0.0008859300000000, -0.0002370600000000 ] - [ -0.0018754300000000, 0.0014292200000000, -0.0014276000000000 ] - [ -0.0000817500000000, -0.0000114500000000, 0.0000964100000000 ] - [ -0.0022334000000000, -0.0071786300000000, -0.0026058000000000 ] - [ -0.0001228700000000, 0.0008859300000000, -0.0002370600000000 ] - [ 0.0018754300000000, 0.0014292200000000, -0.0014276000000000 ] - [ 0.0000817500000000, -0.0000114500000000, 0.0000964100000000 ] - [ 0.0009348200000000, 0.0019770700000000, 0.0038731700000000 ] - [ -0.0003497600000000, -0.0014408200000000, 0.0039919300000000 ] - [ 0.0000194300000000, -0.0010381700000000, -0.0014903000000000 ] - [ 0.0004050100000000, 0.0005236200000000, -0.0014890100000000 ] - [ -0.0305239500000000, -0.0057419300000000, 0.0313451900000000 ] - [ 0.0002214300000000, -0.0001127000000000, 0.0015413200000000 ] - [ 0.0001481000000000, -0.0002342400000000, -0.0046508200000000 ] - [ -0.0001158500000000, -0.0002216400000000, -0.0006662700000000 ] - [ -0.0003214900000000, -0.0008211600000000, -0.0003855000000000 ] - [ -0.0005604300000000, 0.0072984700000000, -0.0030421500000000 ] - [ 0.0008434800000000, 0.0013044500000000, 0.0000335300000000 ] - [ 0.0042303500000000, -0.0032230600000000, -0.0022321600000000 ] - [ 0.0003214900000000, -0.0008211600000000, -0.0003855000000000 ] - [ 0.0005604300000000, 0.0072984700000000, -0.0030421500000000 ] - [ -0.0008434800000000, 0.0013044500000000, 0.0000335300000000 ] - [ -0.0042303500000000, -0.0032230600000000, -0.0022321600000000 ] - [ 0.0305239500000000, -0.0057419300000000, 0.0313451900000000 ] - [ -0.0002214300000000, -0.0001127000000000, 0.0015413200000000 ] - [ -0.0001481000000000, -0.0002342400000000, -0.0046508200000000 ] - [ 0.0001158500000000, -0.0002216400000000, -0.0006662700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003669400000000, -0.0016865400000000, 0.0009453900000000 ] - [ -0.0006710200000000, 0.0019301000000000, 0.0009261400000000 ] - [ 0.0002771300000000, 0.0005845500000000, -0.0013793800000000 ] - [ 0.0004489400000000, -0.0003745700000000, -0.0011312200000000 ] - [ -0.0068636600000000, 0.0037454600000000, 0.0043535600000000 ] - [ 0.0000779100000000, -0.0007316600000000, 0.0004080800000000 ] - [ -0.0000483700000000, -0.0010985400000000, -0.0029486100000000 ] - [ -0.0000371900000000, 0.0002126000000000, -0.0007304000000000 ] - [ 0.0068636600000000, 0.0037454600000000, 0.0043535600000000 ] - [ -0.0000779100000000, -0.0007316600000000, 0.0004080800000000 ] - [ 0.0000483700000000, -0.0010985400000000, -0.0029486100000000 ] - [ 0.0000371900000000, 0.0002126000000000, -0.0007304000000000 ] - [ 0.0003669400000000, -0.0016865400000000, 0.0009453900000000 ] - [ 0.0006710200000000, 0.0019301000000000, 0.0009261400000000 ] - [ -0.0002771300000000, 0.0005845500000000, -0.0013793800000000 ] - [ -0.0004489400000000, -0.0003745700000000, -0.0011312200000000 ] - [ 0.0158884300000000, 0.0028833800000000, -0.0097563700000000 ] - [ -0.0000125600000000, 0.0000065900000000, 0.0002123600000000 ] - [ -0.0016383400000000, -0.0000979800000000, -0.0035375500000000 ] - [ -0.0000794000000000, 0.0001789800000000, -0.0006063600000000 ] - [ -0.0000451500000000, 0.0005177500000000, 0.0004822800000000 ] - [ 0.0066394400000000, -0.0059926400000000, 0.0058727500000000 ] - [ -0.0000328900000000, -0.0003189000000000, -0.0008537900000000 ] - [ -0.0003372300000000, 0.0007184100000000, -0.0033877700000000 ] - [ 0.0000451500000000, 0.0005177500000000, 0.0004822800000000 ] - [ -0.0066394400000000, -0.0059926400000000, 0.0058727500000000 ] - [ 0.0000328900000000, -0.0003189000000000, -0.0008537900000000 ] - [ 0.0003372300000000, 0.0007184100000000, -0.0033877700000000 ] - [ -0.0158884300000000, 0.0028833800000000, -0.0097563700000000 ] - [ 0.0000125600000000, 0.0000065900000000, 0.0002123600000000 ] - [ 0.0016383400000000, -0.0000979800000000, -0.0035375500000000 ] - [ 0.0000794000000000, 0.0001789800000000, -0.0006063600000000 ] - [ 0.0000000000000000, -0.0133055900000000, 0.0577152000000000 ] - [ 0.0000000000000000, -0.0001471100000000, 0.0003252000000000 ] - [ 0.0000000000000000, -0.0002332400000000, -0.0019208600000000 ] - [ 0.0000000000000000, -0.0001846800000000, -0.0004695400000000 ] - [ 0.0000000000000000, -0.0005569700000000, -0.0004020100000000 ] - [ 0.0000000000000000, 0.0026505200000000, -0.0018023000000000 ] - [ 0.0000000000000000, 0.0010273000000000, -0.0004016100000000 ] - [ 0.0000000000000000, -0.0018739500000000, -0.0017893800000000 ] - [ 0.0000000000000000, 0.0012121000000000, 0.0010503700000000 ] - [ 0.0000000000000000, -0.0007318500000000, 0.0010505600000000 ] - [ 0.0000000000000000, -0.0004949700000000, -0.0007351900000000 ] - [ 0.0000000000000000, 0.0000647100000000, -0.0007385700000000 ] - [ 0.0000000000000000, -0.0021788400000000, -0.0005966300000000 ] - [ 0.0000000000000000, 0.0004450400000000, -0.0001719000000000 ] - [ 0.0000000000000000, 0.0004157900000000, -0.0006041900000000 ] - [ 0.0000000000000000, 0.0001254200000000, -0.0001708900000000 ] - [ 0.0009344000000000, -0.0024680000000000, -0.0033921900000000 ] - [ -0.0003651200000000, 0.0009954000000000, -0.0035201400000000 ] - [ 0.0000169300000000, 0.0005755600000000, 0.0019941800000000 ] - [ 0.0004008800000000, -0.0009998200000000, 0.0019954100000000 ] - [ -0.0022281000000000, 0.0076607000000000, 0.0031043700000000 ] - [ -0.0001200600000000, -0.0004188300000000, 0.0007379800000000 ] - [ 0.0018565700000000, -0.0009522000000000, 0.0019725800000000 ] - [ 0.0000834500000000, 0.0004811500000000, 0.0004116000000000 ] - [ 0.0022281000000000, 0.0076607000000000, 0.0031043700000000 ] - [ 0.0001200600000000, -0.0004188300000000, 0.0007379800000000 ] - [ -0.0018565700000000, -0.0009522000000000, 0.0019725800000000 ] - [ -0.0000834500000000, 0.0004811500000000, 0.0004116000000000 ] - [ -0.0009344000000000, -0.0024680000000000, -0.0033921900000000 ] - [ 0.0003651200000000, 0.0009954000000000, -0.0035201400000000 ] - [ -0.0000169300000000, 0.0005755600000000, 0.0019941800000000 ] - [ -0.0004008800000000, -0.0009998200000000, 0.0019954100000000 ] - [ 0.0297790700000000, 0.0050933700000000, -0.0302773500000000 ] - [ -0.0002271500000000, -0.0003527400000000, -0.0010445200000000 ] - [ -0.0001564200000000, -0.0002340700000000, 0.0051438900000000 ] - [ 0.0001085200000000, -0.0002470000000000, 0.0011693700000000 ] - [ 0.0003303600000000, 0.0012935100000000, 0.0008877000000000 ] - [ 0.0005722100000000, -0.0068434400000000, 0.0035443900000000 ] - [ -0.0008300200000000, -0.0008318100000000, 0.0004747400000000 ] - [ -0.0041705100000000, 0.0036544000000000, 0.0027597400000000 ] - [ -0.0003303600000000, 0.0012935100000000, 0.0008877000000000 ] - [ -0.0005722100000000, -0.0068434400000000, 0.0035443900000000 ] - [ 0.0008300200000000, -0.0008318100000000, 0.0004747400000000 ] - [ 0.0041705100000000, 0.0036544000000000, 0.0027597400000000 ] - [ -0.0297790700000000, 0.0050933700000000, -0.0302773500000000 ] - [ 0.0002271500000000, -0.0003527400000000, -0.0010445200000000 ] - [ 0.0001564200000000, -0.0002340700000000, 0.0051438900000000 ] - [ -0.0001085200000000, -0.0002470000000000, 0.0011693700000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0391579700000000, -0.0036761000000000, -0.0285334200000000 ] - [ 0.0007660400000000, 0.0005686000000000, 0.0004511900000000 ] - [ 0.0045422200000000, -0.0020709700000000, -0.0049923900000000 ] - [ 0.0006130300000000, 0.0008000900000000, -0.0009950500000000 ] - [ -0.0129357500000000, 0.0125678900000000, 0.0032666700000000 ] - [ -0.0004488500000000, -0.0020360200000000, 0.0000147200000000 ] - [ -0.0002598500000000, 0.0012172000000000, -0.0019488500000000 ] - [ 0.0001274100000000, -0.0005550600000000, -0.0005272700000000 ] - [ 0.0370590200000000, 0.0265867900000000, 0.0076725300000000 ] - [ 0.0029532900000000, 0.0084675700000000, 0.0008424700000000 ] - [ -0.0000154200000000, -0.0026958900000000, 0.0014272900000000 ] - [ 0.0011725000000000, 0.0013836000000000, -0.0006344900000000 ] - [ -0.0120539000000000, 0.0015837800000000, -0.0124218300000000 ] - [ 0.0002723400000000, 0.0001590300000000, -0.0003745600000000 ] - [ -0.0018697000000000, -0.0005388800000000, 0.0043347300000000 ] - [ 0.0002694900000000, 0.0002997700000000, 0.0001685200000000 ] - [ -0.0018674700000000, 0.0036311300000000, -0.0013679200000000 ] - [ -0.0023105100000000, -0.0026502500000000, -0.0013827100000000 ] - [ -0.0011219000000000, 0.0020529700000000, 0.0016996900000000 ] - [ -0.0013811300000000, -0.0010815300000000, 0.0015504000000000 ] - [ 0.0665667600000000, -0.0560773000000000, 0.0333365000000000 ] - [ -0.0017024100000000, -0.0011299500000000, -0.0005692800000000 ] - [ -0.0011510200000000, 0.0004556300000000, 0.0012998900000000 ] - [ -0.0002971500000000, -0.0001703000000000, -0.0000724400000000 ] - [ -0.0141567300000000, -0.0069540300000000, 0.0040581100000000 ] - [ -0.0008558600000000, 0.0021201100000000, -0.0000404700000000 ] - [ -0.0016290500000000, -0.0020020500000000, -0.0011299600000000 ] - [ -0.0003447500000000, 0.0008146900000000, -0.0001830600000000 ] - [ -0.0002459700000000, -0.0032396500000000, 0.0018557900000000 ] - [ 0.0021612700000000, 0.0048227600000000, 0.0049331200000000 ] - [ -0.0007788500000000, -0.0008941700000000, -0.0017652800000000 ] - [ -0.0005626300000000, 0.0036943800000000, -0.0082925600000000 ] - [ -0.0071598000000000, -0.0010877700000000, -0.0010541900000000 ] - [ -0.0096999200000000, 0.0012820700000000, 0.0002297300000000 ] - [ -0.0028516300000000, -0.0000788600000000, -0.0001381300000000 ] - [ -0.0034803100000000, -0.0001177800000000, -0.0005222100000000 ] - [ -0.0079382000000000, -0.0005184100000000, 0.0017612000000000 ] - [ -0.0026741100000000, 0.0004059300000000, -0.0000360400000000 ] - [ -0.0099202500000000, 0.0003323400000000, -0.0023555000000000 ] - [ -0.0025387700000000, 0.0004719900000000, -0.0002405500000000 ] - [ 0.2058613100000000, 0.0395140900000000, -0.0289958300000000 ] - [ 0.0033556700000000, 0.0002862500000000, 0.0001039900000000 ] - [ 0.0043166800000000, -0.0003217400000000, 0.0000334200000000 ] - [ 0.0019034900000000, 0.0000584400000000, -0.0002311800000000 ] - [ 0.0065223900000000, 0.0007852000000000, -0.0043044300000000 ] - [ 0.0032726800000000, -0.0009349600000000, -0.0009546000000000 ] - [ 0.0077354900000000, 0.0025596700000000, 0.0004427900000000 ] - [ 0.0034972800000000, -0.0006198600000000, 0.0002063600000000 ] - [ -0.3957460000000000, -0.0012782700000000, 0.0156093900000000 ] - [ -0.0034121100000000, -0.0017928300000000, -0.0014676500000000 ] - [ -0.0037495400000000, -0.0000741300000000, -0.0005114500000000 ] - [ -0.0019916400000000, -0.0012666900000000, 0.0006739200000000 ] - [ 0.0000890500000000, -0.0076168300000000, 0.0058493600000000 ] - [ -0.0013060200000000, 0.0020615200000000, 0.0016150100000000 ] - [ 0.0001008200000000, -0.0053350300000000, -0.0105107300000000 ] - [ -0.0013071300000000, 0.0018636900000000, -0.0013512300000000 ] - [ -0.0124691200000000, 0.0089525600000000, 0.0006391300000000 ] - [ -0.0058509500000000, -0.0011179300000000, -0.0002166500000000 ] - [ -0.0124769200000000, -0.0022432800000000, 0.0058844000000000 ] - [ -0.0058498200000000, -0.0031651500000000, 0.0028104900000000 ] - [ 0.0704723300000000, -0.0068677500000000, 0.0046159500000000 ] - [ -0.0026096700000000, 0.0000516500000000, 0.0006213800000000 ] - [ -0.0028791100000000, 0.0012853000000000, -0.0013109800000000 ] - [ -0.0015082800000000, -0.0003763500000000, 0.0001771600000000 ] - [ 0.0094081000000000, -0.0064169500000000, 0.0032105100000000 ] - [ 0.0094014600000000, 0.0073056100000000, 0.0016080400000000 ] - [ 0.0030909100000000, -0.0014540100000000, -0.0003737800000000 ] - [ 0.0030938000000000, 0.0011788700000000, -0.0000701500000000 ] - [ 0.0076321800000000, -0.0046449900000000, -0.0157752600000000 ] - [ 0.0022827000000000, 0.0012332700000000, -0.0006571500000000 ] - [ 0.0076626300000000, -0.0001501100000000, 0.0283135600000000 ] - [ 0.0022795100000000, 0.0004933900000000, 0.0016122200000000 ] - [ 0.0106310000000000, 0.0058887600000000, 0.0039797900000000 ] - [ 0.0024107200000000, -0.0018429000000000, 0.0009350600000000 ] - [ 0.0106292700000000, 0.0010602300000000, -0.0068493500000000 ] - [ 0.0024114800000000, -0.0015454700000000, -0.0004490400000000 ] - [ 0.0075507300000000, 0.0141151000000000, 0.0006143800000000 ] - [ 0.0075904200000000, -0.0246079900000000, -0.0085147300000000 ] - [ 0.0022721000000000, 0.0001192900000000, 0.0008808700000000 ] - [ 0.0022726600000000, -0.0012829900000000, 0.0027826300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0395706000000000, 0.0036995300000000, 0.0285116100000000 ] - [ -0.0007427000000000, -0.0004854300000000, -0.0008259300000000 ] - [ -0.0045181600000000, 0.0021463500000000, 0.0046471100000000 ] - [ -0.0005883500000000, -0.0007150900000000, 0.0006240900000000 ] - [ 0.0129412000000000, -0.0126631200000000, -0.0036628100000000 ] - [ 0.0004206800000000, 0.0019513700000000, -0.0003901300000000 ] - [ 0.0002362400000000, -0.0013039400000000, 0.0015859700000000 ] - [ -0.0001562800000000, 0.0004726500000000, 0.0001557100000000 ] - [ -0.0374444200000000, -0.0269985000000000, -0.0081763900000000 ] - [ -0.0029397700000000, -0.0085580000000000, -0.0012189100000000 ] - [ 0.0000384900000000, 0.0026403600000000, -0.0018234800000000 ] - [ -0.0011498600000000, -0.0014747500000000, 0.0002658300000000 ] - [ 0.0120665800000000, -0.0014871700000000, 0.0120654100000000 ] - [ -0.0003014200000000, -0.0000782000000000, 0.0000012400000000 ] - [ 0.0018393600000000, 0.0006275600000000, -0.0047145700000000 ] - [ -0.0002984600000000, -0.0002183800000000, -0.0005439600000000 ] - [ 0.0018994600000000, -0.0035645300000000, 0.0010037600000000 ] - [ 0.0023373900000000, 0.0027493800000000, 0.0010058800000000 ] - [ 0.0011526100000000, -0.0019757700000000, -0.0020815200000000 ] - [ 0.0014087700000000, 0.0011703900000000, -0.0019215500000000 ] - [ -0.0656674200000000, 0.0537456900000000, -0.0323550900000000 ] - [ 0.0016905900000000, 0.0010818300000000, 0.0001919800000000 ] - [ 0.0011422400000000, -0.0005655600000000, -0.0016929300000000 ] - [ 0.0002715300000000, 0.0000900400000000, -0.0002967100000000 ] - [ 0.0141037900000000, 0.0068457000000000, -0.0044219400000000 ] - [ 0.0008789300000000, -0.0022175200000000, -0.0003362800000000 ] - [ 0.0016545800000000, 0.0019258900000000, 0.0007678200000000 ] - [ 0.0003732700000000, -0.0009043600000000, -0.0001882700000000 ] - [ 0.0002327100000000, 0.0033472600000000, -0.0022414800000000 ] - [ -0.0021613700000000, -0.0047586500000000, -0.0053118800000000 ] - [ 0.0007636200000000, 0.0009941400000000, 0.0014209800000000 ] - [ 0.0005314400000000, -0.0036246900000000, 0.0079488500000000 ] - [ 0.0071761800000000, 0.0006813200000000, 0.0008111300000000 ] - [ 0.0097177500000000, -0.0016478900000000, -0.0004888300000000 ] - [ 0.0028687000000000, -0.0002931700000000, -0.0001031400000000 ] - [ 0.0034957900000000, -0.0002533400000000, 0.0002815500000000 ] - [ 0.0079540700000000, 0.0009130600000000, -0.0019735400000000 ] - [ 0.0026881600000000, -0.0000358000000000, -0.0002042400000000 ] - [ 0.0099215900000000, 0.0000566900000000, 0.0021028400000000 ] - [ 0.0025529600000000, -0.0000990300000000, -0.0000010100000000 ] - [ -0.2211053700000000, -0.0432884200000000, 0.0313754500000000 ] - [ -0.0033711600000000, -0.0006610400000000, -0.0003473200000000 ] - [ -0.0043401300000000, -0.0000510600000000, -0.0002739700000000 ] - [ -0.0019131700000000, -0.0004320900000000, -0.0000110300000000 ] - [ -0.0065555200000000, -0.0004303700000000, 0.0040928800000000 ] - [ -0.0032869900000000, 0.0013119400000000, 0.0007160300000000 ] - [ -0.0077668800000000, -0.0021879100000000, -0.0006942000000000 ] - [ -0.0035094200000000, 0.0009921600000000, -0.0004489100000000 ] - [ 0.4116017800000000, 0.0072048400000000, -0.0194730600000000 ] - [ 0.0034339300000000, 0.0013298000000000, 0.0019644100000000 ] - [ 0.0037841500000000, -0.0003852600000000, 0.0010123400000000 ] - [ 0.0020100200000000, 0.0008104400000000, -0.0001813500000000 ] - [ -0.0001111300000000, 0.0081047900000000, -0.0053860300000000 ] - [ 0.0013081300000000, -0.0016070900000000, -0.0011259200000000 ] - [ -0.0000990000000000, 0.0057951700000000, 0.0110422800000000 ] - [ 0.0013071200000000, -0.0014029600000000, 0.0018471100000000 ] - [ 0.0125435300000000, -0.0085463500000000, -0.0000714100000000 ] - [ 0.0058769300000000, 0.0015852600000000, 0.0007134200000000 ] - [ 0.0125355500000000, 0.0026373200000000, -0.0054668300000000 ] - [ 0.0058778800000000, 0.0036372600000000, -0.0023192200000000 ] - [ -0.0709544600000000, 0.0062593800000000, -0.0039977000000000 ] - [ 0.0026140800000000, -0.0005055100000000, -0.0001279500000000 ] - [ 0.0028880600000000, -0.0017501100000000, 0.0018052900000000 ] - [ 0.0015069800000000, -0.0000813300000000, 0.0003168600000000 ] - [ -0.0093935100000000, 0.0060006900000000, -0.0027281500000000 ] - [ -0.0094000300000000, -0.0077646200000000, -0.0010993300000000 ] - [ -0.0030978800000000, 0.0009994600000000, 0.0008701900000000 ] - [ -0.0030951300000000, -0.0016499400000000, 0.0005618200000000 ] - [ -0.0077749000000000, 0.0050491800000000, 0.0161904800000000 ] - [ -0.0023017100000000, -0.0007765100000000, 0.0011508600000000 ] - [ -0.0077444100000000, 0.0005521000000000, -0.0277496300000000 ] - [ -0.0023047300000000, -0.0000443800000000, -0.0011230400000000 ] - [ -0.0106144400000000, -0.0054712300000000, -0.0035080300000000 ] - [ -0.0024133400000000, 0.0023183500000000, -0.0004473800000000 ] - [ -0.0106158100000000, -0.0006181000000000, 0.0073334700000000 ] - [ -0.0024126100000000, 0.0020151600000000, 0.0009506300000000 ] - [ -0.0076848500000000, -0.0145001900000000, -0.0001276400000000 ] - [ -0.0076449300000000, 0.0240829500000000, 0.0090348400000000 ] - [ -0.0022986500000000, -0.0005815200000000, -0.0003952600000000 ] - [ -0.0022978600000000, 0.0008334700000000, -0.0022921600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0033517700000000, 0.0444687900000000, -0.0094384100000000 ] - [ 0.0010468500000000, -0.0065807300000000, -0.0000483000000000 ] - [ -0.0017861400000000, 0.0135907300000000, -0.0026743900000000 ] - [ 0.0011333500000000, -0.0056307300000000, 0.0001800300000000 ] - [ -0.0030417100000000, 0.0065131500000000, 0.0005711300000000 ] - [ 0.0009830900000000, -0.0028484700000000, 0.0000494100000000 ] - [ 0.0007246300000000, 0.0017252200000000, 0.0002748300000000 ] - [ 0.0000459000000000, -0.0015383600000000, -0.0005398300000000 ] - [ 0.0274627900000000, 0.1364011600000000, 0.0478933900000000 ] - [ -0.0013980400000000, -0.0128105000000000, 0.0003300400000000 ] - [ 0.0000298900000000, 0.0036319300000000, -0.0009058400000000 ] - [ -0.0008798200000000, -0.0034104800000000, -0.0010103700000000 ] - [ -0.0010855200000000, 0.0035313800000000, -0.0028791900000000 ] - [ -0.0008127400000000, -0.0025420300000000, -0.0001954400000000 ] - [ 0.0024042600000000, 0.0037852400000000, 0.0007798800000000 ] - [ -0.0009263800000000, -0.0024585600000000, -0.0000869800000000 ] - [ -0.0009138600000000, -0.0000557100000000, 0.0009362100000000 ] - [ 0.0006277100000000, -0.0000766300000000, -0.0016984100000000 ] - [ 0.0005909000000000, -0.0003070600000000, -0.0004151700000000 ] - [ 0.0007979500000000, -0.0007180500000000, 0.0006985700000000 ] - [ -0.0556820400000000, 0.1044703400000000, -0.0365438600000000 ] - [ 0.0001688000000000, -0.0129631800000000, -0.0009556600000000 ] - [ -0.0022427800000000, 0.0058532700000000, 0.0014231500000000 ] - [ 0.0007154000000000, -0.0039012200000000, -0.0003667900000000 ] - [ 0.0013423400000000, 0.0012327200000000, -0.0003478300000000 ] - [ -0.0017909800000000, -0.0026327800000000, -0.0003979400000000 ] - [ 0.0008099900000000, 0.0011888700000000, -0.0004704800000000 ] - [ -0.0006703300000000, -0.0014913900000000, 0.0000019000000000 ] - [ -0.0026963300000000, -0.0063327000000000, 0.0094936900000000 ] - [ 0.0005813700000000, -0.0052385500000000, -0.0115758400000000 ] - [ -0.0019460500000000, -0.0049450900000000, -0.0116528800000000 ] - [ 0.0000970300000000, -0.0035981200000000, 0.0101503600000000 ] - [ -0.0147417400000000, -0.0042812600000000, 0.0020937700000000 ] - [ 0.0083603100000000, -0.0057295700000000, -0.0013676500000000 ] - [ -0.0017619600000000, 0.0000163400000000, -0.0009347400000000 ] - [ 0.0010482300000000, -0.0000830800000000, 0.0006351300000000 ] - [ -0.0007467300000000, 0.0027005900000000, -0.0013223900000000 ] - [ -0.0017870200000000, -0.0020418600000000, 0.0001199200000000 ] - [ 0.0083657300000000, 0.0029324000000000, 0.0072929600000000 ] - [ -0.0019828000000000, -0.0017132900000000, -0.0007821100000000 ] - [ 0.0405262600000000, 0.0345457800000000, -0.0055639300000000 ] - [ 0.0002916000000000, -0.0034241400000000, -0.0000098300000000 ] - [ 0.0010448400000000, 0.0010987400000000, -0.0001318600000000 ] - [ 0.0002226700000000, -0.0016232600000000, -0.0001152200000000 ] - [ 0.0042509100000000, 0.0016464600000000, 0.0033275800000000 ] - [ -0.0020116600000000, -0.0020965200000000, -0.0011919800000000 ] - [ 0.0108932300000000, 0.0017380900000000, -0.0072142900000000 ] - [ -0.0016957300000000, -0.0018418100000000, 0.0009246200000000 ] - [ -0.0074974100000000, -0.3627345000000000, 0.0069286500000000 ] - [ -0.0015596300000000, 0.0118665300000000, 0.0001079600000000 ] - [ 0.0001564300000000, -0.0027002300000000, -0.0002090300000000 ] - [ -0.0010370000000000, 0.0052472300000000, 0.0004003600000000 ] - [ -0.0055850200000000, -0.0045065900000000, 0.0001700600000000 ] - [ 0.0016172400000000, 0.0032166400000000, 0.0010199900000000 ] - [ -0.0078733600000000, -0.0044997300000000, -0.0008916300000000 ] - [ 0.0018264300000000, 0.0032173500000000, -0.0008255300000000 ] - [ 0.0024486100000000, -0.0011913100000000, -0.0217620500000000 ] - [ 0.0033716600000000, 0.0089788000000000, 0.0033752200000000 ] - [ -0.0087319600000000, -0.0011124600000000, 0.0467112000000000 ] - [ 0.0013583900000000, 0.0090222100000000, -0.0047155800000000 ] - [ 0.0066069700000000, -0.0060507000000000, 0.0021081300000000 ] - [ -0.0002898100000000, 0.0042867200000000, 0.0001563600000000 ] - [ -0.0015182700000000, -0.0032289000000000, -0.0001963500000000 ] - [ 0.0001415600000000, 0.0024169200000000, 0.0001738600000000 ] - [ 0.0075522500000000, 0.0002221900000000, 0.0006617300000000 ] - [ -0.0062062100000000, 0.0002450000000000, 0.0012615200000000 ] - [ 0.0014169600000000, 0.0000662300000000, 0.0008961200000000 ] - [ -0.0012228600000000, 0.0000781800000000, -0.0008336900000000 ] - [ -0.0003417400000000, -0.0128666900000000, 0.0151205900000000 ] - [ 0.0002735300000000, 0.0093711700000000, -0.0009187500000000 ] - [ -0.0048444000000000, -0.0129906200000000, -0.0357861800000000 ] - [ 0.0010031000000000, 0.0093474900000000, 0.0031719400000000 ] - [ -0.0008345900000000, -0.0012599400000000, 0.0012815000000000 ] - [ 0.0017885900000000, 0.0027832600000000, -0.0000288100000000 ] - [ -0.0056723500000000, -0.0012719300000000, -0.0013797700000000 ] - [ 0.0020844300000000, 0.0027848600000000, 0.0009155100000000 ] - [ 0.0244366500000000, 0.0386784300000000, -0.0121296900000000 ] - [ -0.0141823200000000, 0.0384600900000000, 0.0073365600000000 ] - [ 0.0010530300000000, -0.0020264800000000, 0.0050195200000000 ] - [ -0.0003528200000000, -0.0020052700000000, -0.0034786900000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0031997900000000, -0.0445129100000000, 0.0098940500000000 ] - [ -0.0010160700000000, 0.0066885700000000, -0.0003176900000000 ] - [ 0.0018295100000000, -0.0134876300000000, 0.0022684800000000 ] - [ -0.0011061500000000, 0.0057230700000000, -0.0005515400000000 ] - [ 0.0029868100000000, -0.0065531800000000, -0.0009333000000000 ] - [ -0.0010033500000000, 0.0027495300000000, -0.0004174500000000 ] - [ -0.0007476700000000, -0.0018030800000000, -0.0006415000000000 ] - [ -0.0000682800000000, 0.0014429600000000, 0.0001765400000000 ] - [ -0.0252954600000000, -0.1291213200000000, -0.0440168900000000 ] - [ 0.0014125000000000, 0.0127442400000000, -0.0007238400000000 ] - [ 0.0000011200000000, -0.0036821500000000, 0.0005120400000000 ] - [ 0.0009113400000000, 0.0033236700000000, 0.0006741900000000 ] - [ 0.0010208900000000, -0.0034253700000000, 0.0024692200000000 ] - [ 0.0007888900000000, 0.0026323300000000, -0.0001727700000000 ] - [ -0.0024351700000000, -0.0036893000000000, -0.0011361500000000 ] - [ 0.0008999500000000, 0.0025474700000000, -0.0002805100000000 ] - [ 0.0009388100000000, 0.0001597400000000, -0.0013038600000000 ] - [ -0.0005921100000000, 0.0001484300000000, 0.0013268700000000 ] - [ -0.0005613100000000, 0.0004035100000000, 0.0000488100000000 ] - [ -0.0007671200000000, 0.0007967600000000, -0.0010610200000000 ] - [ 0.0591542400000000, -0.1082499300000000, 0.0390895600000000 ] - [ -0.0002069500000000, 0.0129144300000000, 0.0005540100000000 ] - [ 0.0022246300000000, -0.0059870200000000, -0.0018052900000000 ] - [ -0.0007438400000000, 0.0038209100000000, 0.0000198700000000 ] - [ -0.0013535900000000, -0.0013569100000000, -0.0000101400000000 ] - [ 0.0018177800000000, 0.0025483300000000, 0.0000288400000000 ] - [ -0.0007810100000000, -0.0012870300000000, 0.0000977700000000 ] - [ 0.0006987200000000, 0.0014062900000000, -0.0003662000000000 ] - [ 0.0026514400000000, 0.0064255300000000, -0.0098169100000000 ] - [ -0.0006635400000000, 0.0053716400000000, 0.0113032000000000 ] - [ 0.0019245600000000, 0.0050577100000000, 0.0113190100000000 ] - [ -0.0001429600000000, 0.0036598700000000, -0.0104910200000000 ] - [ 0.0146848800000000, 0.0039083000000000, -0.0023505800000000 ] - [ -0.0083529100000000, 0.0053476400000000, 0.0010730100000000 ] - [ 0.0017653100000000, -0.0003645700000000, 0.0006807700000000 ] - [ -0.0010519900000000, -0.0002782000000000, -0.0008840800000000 ] - [ 0.0007691000000000, -0.0023843600000000, 0.0010620400000000 ] - [ 0.0017721100000000, 0.0023953200000000, -0.0003704600000000 ] - [ -0.0083667900000000, -0.0025621600000000, -0.0075427200000000 ] - [ 0.0019793500000000, 0.0020721500000000, 0.0005252100000000 ] - [ -0.0398163100000000, -0.0343130700000000, 0.0052766800000000 ] - [ -0.0002809900000000, 0.0030683200000000, -0.0002476500000000 ] - [ -0.0010472200000000, -0.0014544600000000, -0.0001276200000000 ] - [ -0.0002167500000000, 0.0012719500000000, -0.0001388100000000 ] - [ -0.0042361400000000, -0.0012538800000000, -0.0035501200000000 ] - [ 0.0020444100000000, 0.0024610500000000, 0.0009494800000000 ] - [ -0.0108546900000000, -0.0013723500000000, 0.0069289200000000 ] - [ 0.0017033200000000, 0.0021944400000000, -0.0011859500000000 ] - [ 0.0009141000000000, 0.3578934700000000, -0.0145534700000000 ] - [ 0.0015631600000000, -0.0123405900000000, 0.0003935600000000 ] - [ -0.0001535000000000, 0.0022469200000000, 0.0007309800000000 ] - [ 0.0010400000000000, -0.0057157000000000, 0.0000906500000000 ] - [ 0.0055458500000000, 0.0049192500000000, 0.0003346500000000 ] - [ -0.0016509900000000, -0.0027488400000000, -0.0005267100000000 ] - [ 0.0078480600000000, 0.0049257400000000, 0.0013667100000000 ] - [ -0.0018436400000000, -0.0027483700000000, 0.0013223800000000 ] - [ -0.0024326600000000, 0.0015116100000000, 0.0221117100000000 ] - [ -0.0034301200000000, -0.0085882900000000, -0.0029342700000000 ] - [ 0.0087662100000000, 0.0015894600000000, -0.0461130600000000 ] - [ -0.0013434600000000, -0.0085441100000000, 0.0052452600000000 ] - [ -0.0065219900000000, 0.0055725000000000, -0.0016121200000000 ] - [ 0.0002672900000000, -0.0047422000000000, 0.0003407200000000 ] - [ 0.0015161300000000, 0.0027623900000000, 0.0006874300000000 ] - [ -0.0001535000000000, -0.0028756300000000, 0.0003199000000000 ] - [ -0.0075178500000000, -0.0006987300000000, -0.0001638600000000 ] - [ 0.0062125300000000, -0.0006756800000000, -0.0007609700000000 ] - [ -0.0014116100000000, -0.0005345600000000, -0.0004019500000000 ] - [ 0.0012318500000000, -0.0005223600000000, 0.0013253300000000 ] - [ 0.0003590500000000, 0.0135611800000000, -0.0146348000000000 ] - [ -0.0002647200000000, -0.0088850300000000, 0.0013912000000000 ] - [ 0.0048497900000000, 0.0134358600000000, 0.0362370000000000 ] - [ -0.0010074900000000, -0.0089080000000000, -0.0026641800000000 ] - [ 0.0008445900000000, 0.0017477700000000, -0.0007770500000000 ] - [ -0.0017713200000000, -0.0023315300000000, 0.0005207800000000 ] - [ 0.0056881200000000, 0.0017360100000000, 0.0018530200000000 ] - [ -0.0020761000000000, -0.0023296900000000, -0.0004180900000000 ] - [ -0.0242558900000000, -0.0388783800000000, 0.0127255100000000 ] - [ 0.0144336900000000, -0.0390965900000000, -0.0066877800000000 ] - [ -0.0010636400000000, 0.0015473800000000, -0.0045324700000000 ] - [ 0.0003469700000000, 0.0015694200000000, 0.0039495200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0292942100000000, -0.0103889400000000, 0.1570825900000000 ] - [ -0.0006358000000000, -0.0000671200000000, 0.0016570000000000 ] - [ -0.0004640700000000, 0.0002346800000000, -0.0172003900000000 ] - [ 0.0002157600000000, 0.0001807500000000, -0.0021194000000000 ] - [ 0.0016862000000000, -0.0008851300000000, 0.0011654900000000 ] - [ -0.0003364100000000, 0.0003565200000000, 0.0004968200000000 ] - [ -0.0015262200000000, -0.0000854100000000, -0.0025972700000000 ] - [ -0.0001236800000000, -0.0004241400000000, -0.0011192200000000 ] - [ 0.0078242700000000, 0.0490104600000000, 0.0653222600000000 ] - [ 0.0012198300000000, 0.0054819300000000, 0.0026174200000000 ] - [ 0.0018085900000000, 0.0050809800000000, -0.0151955500000000 ] - [ -0.0002287700000000, -0.0016036900000000, -0.0025723700000000 ] - [ 0.0013408600000000, -0.0013076600000000, 0.0046772400000000 ] - [ -0.0000618900000000, -0.0001385300000000, 0.0007952300000000 ] - [ 0.0000553000000000, 0.0003984500000000, -0.0025702100000000 ] - [ 0.0000410600000000, 0.0002340100000000, -0.0010511200000000 ] - [ -0.0019248200000000, 0.0007817700000000, 0.0019343900000000 ] - [ 0.0008050400000000, -0.0017613500000000, 0.0018659100000000 ] - [ 0.0008925800000000, -0.0003117400000000, -0.0017182400000000 ] - [ -0.0002792500000000, 0.0007635700000000, -0.0016938000000000 ] - [ 0.0347014500000000, -0.0389280600000000, 0.0652089400000000 ] - [ -0.0010647700000000, -0.0056035800000000, 0.0018338500000000 ] - [ 0.0020992500000000, -0.0063854700000000, -0.0144271000000000 ] - [ 0.0000282300000000, 0.0009982500000000, -0.0021580100000000 ] - [ -0.0002216300000000, -0.0000893200000000, 0.0005662600000000 ] - [ -0.0003717600000000, -0.0004475900000000, 0.0005699600000000 ] - [ 0.0010497600000000, -0.0005852100000000, -0.0025725200000000 ] - [ 0.0001840900000000, 0.0002803300000000, -0.0010873000000000 ] - [ 0.0018990700000000, 0.0114825500000000, 0.0059031800000000 ] - [ 0.0028026200000000, -0.0108143500000000, 0.0060239300000000 ] - [ -0.0006651100000000, -0.0015432500000000, -0.0049111000000000 ] - [ -0.0009013100000000, 0.0022355500000000, -0.0059546300000000 ] - [ -0.0057440900000000, -0.0020339900000000, 0.0034964500000000 ] - [ -0.0059381500000000, 0.0043224200000000, 0.0036133500000000 ] - [ 0.0010681800000000, 0.0006217000000000, -0.0018701800000000 ] - [ 0.0008701000000000, -0.0012002200000000, -0.0018697200000000 ] - [ 0.0152628800000000, -0.0053317400000000, -0.0018209500000000 ] - [ 0.0013169100000000, 0.0009213300000000, -0.0002878000000000 ] - [ -0.0049962200000000, 0.0011410800000000, -0.0029645600000000 ] - [ -0.0008448500000000, 0.0000192600000000, -0.0006126500000000 ] - [ -0.0295409700000000, -0.0062219300000000, 0.0304044000000000 ] - [ 0.0010146200000000, -0.0000569200000000, 0.0011614600000000 ] - [ -0.0012347600000000, -0.0001463600000000, -0.0050314300000000 ] - [ -0.0002400000000000, -0.0001462700000000, -0.0010450100000000 ] - [ -0.0120748100000000, 0.0077329300000000, -0.0026228100000000 ] - [ -0.0016286100000000, -0.0011935200000000, -0.0003512700000000 ] - [ 0.0049739200000000, -0.0014510700000000, -0.0034065100000000 ] - [ 0.0010256100000000, 0.0010166900000000, -0.0007608900000000 ] - [ 0.0148040000000000, 0.0096626300000000, -0.3730984000000000 ] - [ -0.0017088800000000, -0.0003749900000000, -0.0059925200000000 ] - [ -0.0007872100000000, -0.0007041600000000, 0.0218384400000000 ] - [ 0.0004280600000000, -0.0000759100000000, 0.0034812200000000 ] - [ 0.0107421000000000, 0.0013481300000000, 0.0011922600000000 ] - [ 0.0015917300000000, 0.0013042500000000, 0.0006134300000000 ] - [ -0.0056325300000000, 0.0003102500000000, 0.0011629200000000 ] - [ -0.0013743200000000, -0.0005426600000000, 0.0006027300000000 ] - [ 0.0057026600000000, -0.0460933700000000, 0.0280901300000000 ] - [ 0.0025504000000000, 0.0051937400000000, 0.0029042000000000 ] - [ 0.0003611800000000, 0.0223518500000000, 0.0282196900000000 ] - [ -0.0004646500000000, -0.0029267800000000, 0.0028937700000000 ] - [ -0.0042559600000000, 0.0016269700000000, -0.0037544400000000 ] - [ -0.0003783500000000, -0.0003208400000000, -0.0018886500000000 ] - [ 0.0015385900000000, -0.0006688300000000, 0.0045383400000000 ] - [ 0.0000653100000000, -0.0003019800000000, 0.0019971800000000 ] - [ 0.0013571700000000, 0.0007702300000000, -0.0034573400000000 ] - [ 0.0029700700000000, 0.0001925100000000, -0.0034617600000000 ] - [ -0.0003112900000000, -0.0013053100000000, 0.0030411100000000 ] - [ -0.0006147200000000, 0.0004182500000000, 0.0030414200000000 ] - [ -0.0279506400000000, 0.0362174500000000, 0.0265115800000000 ] - [ -0.0013636500000000, -0.0026768500000000, 0.0026809600000000 ] - [ 0.0161151300000000, -0.0147676000000000, 0.0266313000000000 ] - [ 0.0009012800000000, 0.0013826800000000, 0.0026699300000000 ] - [ -0.0070693200000000, 0.0018463800000000, 0.0008780900000000 ] - [ -0.0006938100000000, -0.0004373100000000, 0.0004786900000000 ] - [ 0.0037491500000000, -0.0008025800000000, 0.0008499500000000 ] - [ 0.0006935400000000, 0.0005034100000000, 0.0004709700000000 ] - [ 0.0087497400000000, 0.0067390800000000, -0.0210976000000000 ] - [ -0.0003832900000000, -0.0126129300000000, -0.0210948900000000 ] - [ -0.0025380500000000, -0.0039315900000000, 0.0071268000000000 ] - [ -0.0006374800000000, 0.0045332500000000, 0.0071263300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0321415100000000, 0.0115768300000000, -0.1685301200000000 ] - [ 0.0006689400000000, 0.0001624600000000, -0.0020356700000000 ] - [ 0.0004548800000000, -0.0001515200000000, 0.0166982400000000 ] - [ -0.0001868100000000, -0.0000868800000000, 0.0017668200000000 ] - [ -0.0017574200000000, 0.0008381400000000, -0.0015141400000000 ] - [ 0.0003096200000000, -0.0004543800000000, -0.0008605800000000 ] - [ 0.0015089200000000, -0.0000076500000000, 0.0022330500000000 ] - [ 0.0000955200000000, 0.0003344500000000, 0.0007533200000000 ] - [ -0.0073683000000000, -0.0475602900000000, -0.0655484900000000 ] - [ -0.0011984700000000, -0.0055913500000000, -0.0029904300000000 ] - [ -0.0017918500000000, -0.0051537000000000, 0.0147407600000000 ] - [ 0.0002612200000000, 0.0015233000000000, 0.0022154000000000 ] - [ -0.0013878200000000, 0.0014114800000000, -0.0050957900000000 ] - [ 0.0000329800000000, 0.0002293500000000, -0.0011692500000000 ] - [ -0.0000733000000000, -0.0003081200000000, 0.0022242000000000 ] - [ -0.0000683400000000, -0.0001432600000000, 0.0006910300000000 ] - [ 0.0019619800000000, -0.0006878300000000, -0.0023168400000000 ] - [ -0.0007785800000000, 0.0018521700000000, -0.0022479200000000 ] - [ -0.0008621700000000, 0.0004021600000000, 0.0013642400000000 ] - [ 0.0003064900000000, -0.0006731000000000, 0.0013404900000000 ] - [ -0.0337602000000000, 0.0375516900000000, -0.0654500300000000 ] - [ 0.0010441400000000, 0.0055688000000000, -0.0022129200000000 ] - [ -0.0021376700000000, 0.0062890300000000, 0.0140216700000000 ] - [ -0.0000570600000000, -0.0010916500000000, 0.0018014300000000 ] - [ 0.0002005000000000, -0.0000232600000000, -0.0009067000000000 ] - [ 0.0004018900000000, 0.0003645400000000, -0.0009355200000000 ] - [ -0.0010204500000000, 0.0004966500000000, 0.0022065900000000 ] - [ -0.0001563900000000, -0.0003731000000000, 0.0007231400000000 ] - [ -0.0019449600000000, -0.0114697900000000, -0.0062799600000000 ] - [ -0.0028480300000000, 0.0109836800000000, -0.0064196200000000 ] - [ 0.0006405100000000, 0.0016176500000000, 0.0045845900000000 ] - [ 0.0008582400000000, -0.0021234800000000, 0.0056170300000000 ] - [ 0.0057553600000000, 0.0016952400000000, -0.0037701600000000 ] - [ 0.0059646600000000, -0.0046958700000000, -0.0039005800000000 ] - [ -0.0010737300000000, -0.0009743800000000, 0.0016164000000000 ] - [ -0.0008806800000000, 0.0008552600000000, 0.0016164000000000 ] - [ -0.0153398000000000, 0.0057015200000000, 0.0015821600000000 ] - [ -0.0013277600000000, -0.0005755000000000, 0.0000295600000000 ] - [ 0.0049743600000000, -0.0007721000000000, 0.0027462800000000 ] - [ 0.0008445100000000, 0.0003305400000000, 0.0003630000000000 ] - [ 0.0305325600000000, 0.0060205100000000, -0.0312182900000000 ] - [ -0.0010181400000000, -0.0002915900000000, -0.0014252300000000 ] - [ 0.0012661000000000, -0.0002067700000000, 0.0047670400000000 ] - [ 0.0002444200000000, -0.0002022700000000, 0.0007902700000000 ] - [ 0.0121503600000000, -0.0074266700000000, 0.0023704200000000 ] - [ 0.0016433800000000, 0.0015483100000000, 0.0000907400000000 ] - [ -0.0049586900000000, 0.0017750600000000, 0.0031803500000000 ] - [ -0.0010209400000000, -0.0006653800000000, 0.0005112300000000 ] - [ -0.0202816200000000, -0.0118847000000000, 0.3852434100000000 ] - [ 0.0017228700000000, -0.0000900800000000, 0.0065193600000000 ] - [ 0.0007378800000000, 0.0002357100000000, -0.0211932800000000 ] - [ -0.0004269800000000, -0.0003861200000000, -0.0029968900000000 ] - [ -0.0108108600000000, -0.0009099000000000, -0.0006824000000000 ] - [ -0.0016070600000000, -0.0008436000000000, -0.0001108700000000 ] - [ 0.0056031200000000, 0.0001462300000000, -0.0007114200000000 ] - [ 0.0013671600000000, 0.0010043400000000, -0.0001213200000000 ] - [ -0.0056478700000000, 0.0467322200000000, -0.0278210800000000 ] - [ -0.0025789400000000, -0.0047669700000000, -0.0024199200000000 ] - [ -0.0003493400000000, -0.0215235400000000, -0.0276902000000000 ] - [ 0.0004654300000000, 0.0033826700000000, -0.0024297100000000 ] - [ 0.0043579300000000, -0.0020939600000000, 0.0042688800000000 ] - [ 0.0003718300000000, -0.0001374500000000, 0.0023936200000000 ] - [ -0.0015782100000000, 0.0002144200000000, -0.0040545100000000 ] - [ -0.0000743800000000, -0.0001563200000000, -0.0015085100000000 ] - [ -0.0013504100000000, -0.0012524600000000, 0.0039796100000000 ] - [ -0.0029687100000000, -0.0006339000000000, 0.0039749300000000 ] - [ 0.0003208000000000, 0.0008534000000000, -0.0025562800000000 ] - [ 0.0006291700000000, -0.0008804400000000, -0.0025557900000000 ] - [ 0.0281128500000000, -0.0358059300000000, -0.0262336400000000 ] - [ 0.0013715700000000, 0.0031598000000000, -0.0021980500000000 ] - [ -0.0158522200000000, 0.0149900500000000, -0.0261124100000000 ] - [ -0.0009062500000000, -0.0009263800000000, -0.0022082700000000 ] - [ 0.0071139500000000, -0.0013864000000000, -0.0003672800000000 ] - [ 0.0007062100000000, 0.0008968300000000, 0.0000207100000000 ] - [ -0.0037389500000000, 0.0012563300000000, -0.0003949900000000 ] - [ -0.0006894100000000, -0.0000457100000000, 0.0000133000000000 ] - [ -0.0087995900000000, -0.0072861200000000, 0.0217117300000000 ] - [ 0.0003587000000000, 0.0122421200000000, 0.0217147200000000 ] - [ 0.0025370600000000, 0.0034963400000000, -0.0066452800000000 ] - [ 0.0006388500000000, -0.0050194700000000, -0.0066458100000000 ]