# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4dc173a-24e6-435a-b078-0b607560a0c6/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 Ho3TaO7 / C222_1 (20) / materials id 31416](https://mdr.nims.go.jp/datasets/e954e93a-702c-4657-992b-05c13bc221e9) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C222_1" number: 20 Hall_symbol: "C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.724403340000000, -5.193039620000000, 0.000000000000000 ] # a - [ 3.724403340000000, 5.193039620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.355941570000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.464866610000000, 0.464866610000000, 0.000000000000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.535133390000000, 0.535133390000000, 0.500000000000000 ] mass: 164.930320 - symbol: Ho # 3 coordinates: [ 0.536578350000000, 0.999846430000000, 0.759829530000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.463421650000000, 0.000153570000000, 0.259829530000000 ] mass: 164.930320 - symbol: Ho # 5 coordinates: [ 0.999846430000000, 0.536578350000000, 0.240170470000000 ] mass: 164.930320 - symbol: Ho # 6 coordinates: [ 0.000153570000000, 0.463421650000000, 0.740170470000000 ] mass: 164.930320 - symbol: Ta # 7 coordinates: [ 0.998701960000000, 0.998701960000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.001298040000000, 0.001298040000000, 0.500000000000000 ] mass: 180.947880 - symbol: O # 9 coordinates: [ 0.690367570000000, 0.949252510000000, 0.046314400000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.309632430000000, 0.050747490000000, 0.546314400000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.949252510000000, 0.690367570000000, 0.953685600000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.050747490000000, 0.309632430000000, 0.453685600000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.084499210000000, 0.331045930000000, 0.023781010000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.915500790000000, 0.668954070000000, 0.523781010000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.331045930000000, 0.084499210000000, 0.976218990000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.668954070000000, 0.915500790000000, 0.476218990000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.370864160000000, 0.629135840000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.629135840000000, 0.370864160000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.361024900000000, 0.638975100000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.638975100000000, 0.361024900000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.928312220000000, 0.071687780000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.071687780000000, 0.928312220000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.134249691656651, -0.096282723912667, 0.000000000000000 ] # a* - [ 0.134249691656651, 0.096282723912667, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.135944527357087 ] # c*unit_cell: lattice: - [ 7.448806680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.386079240000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.355941570000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.464866610000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.535133390000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.268212390000000, 0.731634040000000, 0.759829530000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.731787610000000, 0.268365960000000, 0.259829530000000 ] mass: 164.930320 reduced_to: 4 - symbol: Ho # 5 coordinates: [ 0.268212390000000, 0.268365960000000, 0.240170470000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.731787610000000, 0.731634040000000, 0.740170470000000 ] mass: 164.930320 reduced_to: 6 - symbol: Ho # 7 coordinates: [ 0.964866610000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 8 coordinates: [ 0.035133390000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 9 coordinates: [ 0.768212390000000, 0.231634040000000, 0.759829530000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 10 coordinates: [ 0.231787610000000, 0.768365960000000, 0.259829530000000 ] mass: 164.930320 reduced_to: 4 - symbol: Ho # 11 coordinates: [ 0.768212390000000, 0.768365960000000, 0.240170470000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 12 coordinates: [ 0.231787610000000, 0.231634040000000, 0.740170470000000 ] mass: 164.930320 reduced_to: 6 - symbol: Ta # 13 coordinates: [ 0.998701960000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.001298040000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.498701960000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 16 coordinates: [ 0.501298040000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.819810040000000, 0.129442470000000, 0.046314400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.180189960000000, 0.870557530000000, 0.546314400000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.819810040000000, 0.870557530000000, 0.953685600000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.180189960000000, 0.129442470000000, 0.453685600000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.207772570000000, 0.123273360000000, 0.023781010000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.792227430000000, 0.876726640000000, 0.523781010000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.207772570000000, 0.876726640000000, 0.976218990000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.792227430000000, 0.123273360000000, 0.476218990000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.129135840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.870864160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.138975100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.861024900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.571687780000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.428312220000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.319810040000000, 0.629442470000000, 0.046314400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 32 coordinates: [ 0.680189960000000, 0.370557530000000, 0.546314400000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 33 coordinates: [ 0.319810040000000, 0.370557530000000, 0.953685600000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.680189960000000, 0.629442470000000, 0.453685600000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 35 coordinates: [ 0.707772570000000, 0.623273360000000, 0.023781010000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 36 coordinates: [ 0.292227430000000, 0.376726640000000, 0.523781010000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 37 coordinates: [ 0.707772570000000, 0.376726640000000, 0.976218990000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 38 coordinates: [ 0.292227430000000, 0.623273360000000, 0.476218990000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.629135840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.370864160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.638975100000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.361024900000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.071687780000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.928312220000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 7.448806680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.386079240000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.711883139999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.464866610000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.464866610000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.535133390000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.535133390000000, 0.000000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 5 coordinates: [ 0.268212390000000, 0.731634040000000, 0.379914765000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.268212390000000, 0.731634040000000, 0.879914765000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.731787610000000, 0.268365960000000, 0.129914765000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 8 coordinates: [ 0.731787610000000, 0.268365960000000, 0.629914765000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 9 coordinates: [ 0.268212390000000, 0.268365960000000, 0.120085235000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 10 coordinates: [ 0.268212390000000, 0.268365960000000, 0.620085235000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 11 coordinates: [ 0.731787610000000, 0.731634040000000, 0.370085235000000 ] mass: 164.930320 reduced_to: 11 - symbol: Ho # 12 coordinates: [ 0.731787610000000, 0.731634040000000, 0.870085235000000 ] mass: 164.930320 reduced_to: 11 - symbol: Ho # 13 coordinates: [ 0.964866610000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 14 coordinates: [ 0.964866610000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 15 coordinates: [ 0.035133390000000, 0.500000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 16 coordinates: [ 0.035133390000000, 0.500000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 17 coordinates: [ 0.768212390000000, 0.231634040000000, 0.379914765000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 18 coordinates: [ 0.768212390000000, 0.231634040000000, 0.879914765000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 19 coordinates: [ 0.231787610000000, 0.768365960000000, 0.129914765000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 20 coordinates: [ 0.231787610000000, 0.768365960000000, 0.629914765000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 21 coordinates: [ 0.768212390000000, 0.768365960000000, 0.120085235000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 22 coordinates: [ 0.768212390000000, 0.768365960000000, 0.620085235000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 23 coordinates: [ 0.231787610000000, 0.231634040000000, 0.370085235000000 ] mass: 164.930320 reduced_to: 11 - symbol: Ho # 24 coordinates: [ 0.231787610000000, 0.231634040000000, 0.870085235000000 ] mass: 164.930320 reduced_to: 11 - symbol: Ta # 25 coordinates: [ 0.998701960000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.998701960000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.001298040000000, 0.000000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 27 - symbol: Ta # 28 coordinates: [ 0.001298040000000, 0.000000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 27 - symbol: Ta # 29 coordinates: [ 0.498701960000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 30 coordinates: [ 0.498701960000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 31 coordinates: [ 0.501298040000000, 0.500000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 27 - symbol: Ta # 32 coordinates: [ 0.501298040000000, 0.500000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 27 - symbol: O # 33 coordinates: [ 0.819810040000000, 0.129442470000000, 0.023157200000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.819810040000000, 0.129442470000000, 0.523157200000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.180189960000000, 0.870557530000000, 0.273157200000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.180189960000000, 0.870557530000000, 0.773157200000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.819810040000000, 0.870557530000000, 0.476842800000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.819810040000000, 0.870557530000000, 0.976842800000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.180189960000000, 0.129442470000000, 0.226842800000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.180189960000000, 0.129442470000000, 0.726842800000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.207772570000000, 0.123273360000000, 0.011890505000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.207772570000000, 0.123273360000000, 0.511890505000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.792227430000000, 0.876726640000000, 0.261890505000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.792227430000000, 0.876726640000000, 0.761890505000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.207772570000000, 0.876726640000000, 0.488109495000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.207772570000000, 0.876726640000000, 0.988109495000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.792227430000000, 0.123273360000000, 0.238109495000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.792227430000000, 0.123273360000000, 0.738109495000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.500000000000000, 0.129135840000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.129135840000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.500000000000000, 0.870864160000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.870864160000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.500000000000000, 0.138975100000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.138975100000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.500000000000000, 0.861024900000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.861024900000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.500000000000000, 0.571687780000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.571687780000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.428312220000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.428312220000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.319810040000000, 0.629442470000000, 0.023157200000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.319810040000000, 0.629442470000000, 0.523157200000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 63 coordinates: [ 0.680189960000000, 0.370557530000000, 0.273157200000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 64 coordinates: [ 0.680189960000000, 0.370557530000000, 0.773157200000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 65 coordinates: [ 0.319810040000000, 0.370557530000000, 0.476842800000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.319810040000000, 0.370557530000000, 0.976842800000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 67 coordinates: [ 0.680189960000000, 0.629442470000000, 0.226842800000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 68 coordinates: [ 0.680189960000000, 0.629442470000000, 0.726842800000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 69 coordinates: [ 0.707772570000000, 0.623273360000000, 0.011890505000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 70 coordinates: [ 0.707772570000000, 0.623273360000000, 0.511890505000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 71 coordinates: [ 0.292227430000000, 0.376726640000000, 0.261890505000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.292227430000000, 0.376726640000000, 0.761890505000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 73 coordinates: [ 0.707772570000000, 0.376726640000000, 0.488109495000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 74 coordinates: [ 0.707772570000000, 0.376726640000000, 0.988109495000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 75 coordinates: [ 0.292227430000000, 0.623273360000000, 0.238109495000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 76 coordinates: [ 0.292227430000000, 0.623273360000000, 0.738109495000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.629135840000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.000000000000000, 0.629135840000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.370864160000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.370864160000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.638975100000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.638975100000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.361024900000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 84 coordinates: [ 0.000000000000000, 0.361024900000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.071687780000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.000000000000000, 0.071687780000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.928312220000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.928312220000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 59displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0895284900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021425600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004116200000000, 0.0001445000000000, 0.0040569900000000 ] - [ 0.0004116200000000, -0.0001445000000000, -0.0040569900000000 ] - [ 0.0004161800000000, -0.0007238800000000, -0.0003128000000000 ] - [ -0.0028959100000000, 0.0078617000000000, 0.0090157500000000 ] - [ 0.0007874700000000, 0.0067940400000000, 0.0047585600000000 ] - [ -0.0004846100000000, 0.0007182200000000, -0.0002782300000000 ] - [ -0.0028959100000000, -0.0078617000000000, -0.0090157500000000 ] - [ 0.0004161800000000, 0.0007238800000000, 0.0003128000000000 ] - [ -0.0004846100000000, -0.0007182200000000, 0.0002782300000000 ] - [ 0.0007874700000000, -0.0067940400000000, -0.0047585600000000 ] - [ -0.0005230000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019444900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024221000000000, 0.0000045500000000, -0.0000648800000000 ] - [ 0.0024221000000000, -0.0000045500000000, 0.0000648800000000 ] - [ 0.0009057200000000, -0.0003889800000000, 0.0002528700000000 ] - [ 0.0062776800000000, 0.0073422000000000, -0.0071687300000000 ] - [ -0.0008124600000000, 0.0107065500000000, -0.0120360000000000 ] - [ -0.0009559700000000, 0.0006126800000000, 0.0003339500000000 ] - [ 0.0062776800000000, -0.0073422000000000, 0.0071687300000000 ] - [ 0.0009057200000000, 0.0003889800000000, -0.0002528700000000 ] - [ -0.0009559700000000, -0.0006126800000000, -0.0003339500000000 ] - [ -0.0008124600000000, -0.0107065500000000, 0.0120360000000000 ] - [ 0.0751339100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012036900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0048119100000000, -0.0004453200000000, -0.0022520400000000 ] - [ 0.0048119100000000, 0.0004453200000000, 0.0022520400000000 ] - [ -0.0066732400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015795700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002892400000000, -0.0000841200000000, -0.0001605300000000 ] - [ -0.0002892400000000, 0.0000841200000000, 0.0001605300000000 ] - [ -0.0236098300000000, 0.0017752000000000, -0.0028379200000000 ] - [ -0.0000251800000000, 0.0017180500000000, -0.0013826300000000 ] - [ 0.0000345800000000, -0.0015206000000000, -0.0008573600000000 ] - [ -0.0002104700000000, -0.0014079500000000, -0.0031297500000000 ] - [ -0.0000251800000000, -0.0017180500000000, 0.0013826300000000 ] - [ -0.0236098300000000, -0.0017752000000000, 0.0028379200000000 ] - [ -0.0002104700000000, 0.0014079500000000, 0.0031297500000000 ] - [ 0.0000345800000000, 0.0015206000000000, 0.0008573600000000 ] - [ 0.0090134000000000, -0.0051552400000000, -0.0006195400000000 ] - [ 0.0013666300000000, 0.0021803000000000, -0.0009592700000000 ] - [ -0.0024350400000000, -0.0024787200000000, -0.0011106100000000 ] - [ -0.0023336000000000, -0.0025276500000000, -0.0000692300000000 ] - [ 0.0013666300000000, -0.0021803000000000, 0.0009592700000000 ] - [ 0.0090134000000000, 0.0051552400000000, 0.0006195400000000 ] - [ -0.0023336000000000, 0.0025276500000000, 0.0000692300000000 ] - [ -0.0024350400000000, 0.0024787200000000, 0.0011106100000000 ] - [ 0.0002504000000000, 0.0005376200000000, -0.0004241700000000 ] - [ 0.0130025100000000, 0.0014744500000000, -0.0012070000000000 ] - [ 0.0130025100000000, -0.0014744500000000, 0.0012070000000000 ] - [ 0.0002504000000000, -0.0005376200000000, 0.0004241700000000 ] - [ 0.0113359900000000, -0.0014251800000000, 0.0004304100000000 ] - [ 0.0001156300000000, -0.0003656300000000, 0.0003387900000000 ] - [ 0.0001156300000000, 0.0003656300000000, -0.0003387900000000 ] - [ 0.0113359900000000, 0.0014251800000000, -0.0004304100000000 ] - [ 0.0002199800000000, 0.0072555600000000, 0.0000654200000000 ] - [ 0.0012257600000000, 0.0074740300000000, -0.0004105300000000 ] - [ 0.0012257600000000, -0.0074740300000000, 0.0004105300000000 ] - [ 0.0002199800000000, -0.0072555600000000, -0.0000654200000000 ] - [ 0.0021852800000000, -0.0012973700000000, -0.0008059800000000 ] - [ 0.0001851100000000, 0.0015718500000000, -0.0014806100000000 ] - [ 0.0002583500000000, -0.0022099400000000, -0.0018134000000000 ] - [ 0.0002417100000000, -0.0024277100000000, -0.0008973100000000 ] - [ 0.0001851100000000, -0.0015718500000000, 0.0014806100000000 ] - [ 0.0021852800000000, 0.0012973700000000, 0.0008059800000000 ] - [ 0.0002417100000000, 0.0024277100000000, 0.0008973100000000 ] - [ 0.0002583500000000, 0.0022099400000000, 0.0018134000000000 ] - [ 0.0021875300000000, 0.0041976800000000, -0.0011991500000000 ] - [ 0.0013016400000000, 0.0023269800000000, -0.0009198100000000 ] - [ -0.0008347200000000, -0.0016913600000000, -0.0000101000000000 ] - [ -0.0006903200000000, -0.0012614800000000, -0.0017981000000000 ] - [ 0.0013016400000000, -0.0023269800000000, 0.0009198100000000 ] - [ 0.0021875300000000, -0.0041976800000000, 0.0011991500000000 ] - [ -0.0006903200000000, 0.0012614800000000, 0.0017981000000000 ] - [ -0.0008347200000000, 0.0016913600000000, 0.0000101000000000 ] - [ -0.0001018200000000, 0.0008793300000000, 0.0000423600000000 ] - [ -0.0011605300000000, 0.0010153100000000, -0.0000643000000000 ] - [ -0.0011605300000000, -0.0010153100000000, 0.0000643000000000 ] - [ -0.0001018200000000, -0.0008793300000000, -0.0000423600000000 ] - [ -0.0010927200000000, -0.0000054500000000, 0.0002515900000000 ] - [ -0.0001550200000000, -0.0000189700000000, -0.0000539200000000 ] - [ -0.0001550200000000, 0.0000189700000000, 0.0000539200000000 ] - [ -0.0010927200000000, 0.0000054500000000, -0.0002515900000000 ] - [ -0.0004296600000000, 0.0073646800000000, 0.0004281300000000 ] - [ -0.0062095200000000, 0.0072628200000000, -0.0024496400000000 ] - [ -0.0062095200000000, -0.0072628200000000, 0.0024496400000000 ] - [ -0.0004296600000000, -0.0073646800000000, -0.0004281300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0892948800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018644900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035649600000000, -0.0001466200000000, -0.0041349200000000 ] - [ 0.0035649600000000, 0.0001466200000000, 0.0041349200000000 ] - [ 0.0008883700000000, -0.0004688200000000, 0.0001063600000000 ] - [ 0.0042884900000000, -0.0090907000000000, -0.0092766300000000 ] - [ -0.0021818400000000, -0.0055791700000000, -0.0048992300000000 ] - [ -0.0008170800000000, 0.0004734100000000, 0.0000718700000000 ] - [ 0.0042884900000000, 0.0090907000000000, 0.0092766300000000 ] - [ 0.0008883700000000, 0.0004688200000000, -0.0001063600000000 ] - [ -0.0008170800000000, -0.0004734100000000, -0.0000718700000000 ] - [ -0.0021818400000000, 0.0055791700000000, 0.0048992300000000 ] - [ -0.0034823300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020667700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015874500000000, -0.0000060000000000, 0.0000699200000000 ] - [ 0.0015874500000000, 0.0000060000000000, -0.0000699200000000 ] - [ 0.0003856600000000, -0.0008047700000000, -0.0004577300000000 ] - [ -0.0050439300000000, -0.0084539600000000, 0.0068650500000000 ] - [ -0.0003994700000000, -0.0095743000000000, 0.0119093000000000 ] - [ -0.0003344400000000, 0.0005804700000000, -0.0005430500000000 ] - [ -0.0050439300000000, 0.0084539600000000, -0.0068650500000000 ] - [ 0.0003856600000000, 0.0008047700000000, 0.0004577300000000 ] - [ -0.0003344400000000, -0.0005804700000000, 0.0005430500000000 ] - [ -0.0003994700000000, 0.0095743000000000, -0.0119093000000000 ] - [ -0.0780245300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015161400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020916700000000, 0.0004669000000000, 0.0023354600000000 ] - [ -0.0020916700000000, -0.0004669000000000, -0.0023354600000000 ] - [ 0.0039462500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011407000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0030120100000000, 0.0000814600000000, 0.0001587700000000 ] - [ 0.0030120100000000, -0.0000814600000000, -0.0001587700000000 ] - [ 0.0236822400000000, 0.0013844300000000, -0.0000088600000000 ] - [ 0.0002210100000000, 0.0015647500000000, -0.0014329300000000 ] - [ -0.0002501200000000, -0.0017537200000000, -0.0019672600000000 ] - [ -0.0000080500000000, -0.0018617300000000, 0.0003285500000000 ] - [ 0.0002210100000000, -0.0015647500000000, 0.0014329300000000 ] - [ 0.0236822400000000, -0.0013844300000000, 0.0000088600000000 ] - [ -0.0000080500000000, 0.0018617300000000, -0.0003285500000000 ] - [ -0.0002501200000000, 0.0017537200000000, 0.0019672600000000 ] - [ -0.0080000000000000, 0.0104551200000000, -0.0011954100000000 ] - [ 0.0011686000000000, 0.0022902300000000, -0.0009704000000000 ] - [ -0.0000831700000000, -0.0019926000000000, -0.0008291200000000 ] - [ -0.0001810100000000, -0.0019380400000000, -0.0018519500000000 ] - [ 0.0011686000000000, -0.0022902300000000, 0.0009704000000000 ] - [ -0.0080000000000000, -0.0104551200000000, 0.0011954100000000 ] - [ -0.0001810100000000, 0.0019380400000000, 0.0018519500000000 ] - [ -0.0000831700000000, 0.0019926000000000, 0.0008291200000000 ] - [ -0.0002520800000000, 0.0011511200000000, 0.0004370300000000 ] - [ -0.0130909800000000, 0.0001754600000000, 0.0012448300000000 ] - [ -0.0130909800000000, -0.0001754600000000, -0.0012448300000000 ] - [ -0.0002520800000000, -0.0011511200000000, -0.0004370300000000 ] - [ -0.0113935100000000, 0.0013268000000000, -0.0004016100000000 ] - [ -0.0001144700000000, 0.0002371800000000, -0.0003496300000000 ] - [ -0.0001144700000000, -0.0002371800000000, 0.0003496300000000 ] - [ -0.0113935100000000, -0.0013268000000000, 0.0004016100000000 ] - [ -0.0002200900000000, 0.0071526700000000, -0.0000668800000000 ] - [ -0.0012268700000000, 0.0069261800000000, 0.0004147700000000 ] - [ -0.0012268700000000, -0.0069261800000000, -0.0004147700000000 ] - [ -0.0002200900000000, -0.0071526700000000, 0.0000668800000000 ] - [ -0.0020082100000000, 0.0045932300000000, -0.0020157200000000 ] - [ 0.0000105000000000, 0.0017066400000000, -0.0013358200000000 ] - [ -0.0004545100000000, -0.0010640400000000, -0.0010072000000000 ] - [ -0.0004255500000000, -0.0008590200000000, -0.0019133400000000 ] - [ 0.0000105000000000, -0.0017066400000000, 0.0013358200000000 ] - [ -0.0020082100000000, -0.0045932300000000, 0.0020157200000000 ] - [ -0.0004255500000000, 0.0008590200000000, 0.0019133400000000 ] - [ -0.0004545100000000, 0.0010640400000000, 0.0010072000000000 ] - [ 0.0003621300000000, 0.0002800900000000, -0.0007301900000000 ] - [ 0.0012360700000000, 0.0021399400000000, -0.0010099000000000 ] - [ -0.0017081900000000, -0.0027780400000000, -0.0019276600000000 ] - [ -0.0018511200000000, -0.0032089800000000, -0.0001247900000000 ] - [ 0.0012360700000000, -0.0021399400000000, 0.0010099000000000 ] - [ 0.0003621300000000, -0.0002800900000000, 0.0007301900000000 ] - [ -0.0018511200000000, 0.0032089800000000, 0.0001247900000000 ] - [ -0.0017081900000000, 0.0027780400000000, 0.0019276600000000 ] - [ 0.0001015100000000, 0.0007998900000000, -0.0000443000000000 ] - [ 0.0011580000000000, 0.0006639700000000, 0.0000711900000000 ] - [ 0.0011580000000000, -0.0006639700000000, -0.0000711900000000 ] - [ 0.0001015100000000, -0.0007998900000000, 0.0000443000000000 ] - [ 0.0010915500000000, -0.0001333800000000, -0.0002576500000000 ] - [ 0.0001560200000000, -0.0001199100000000, 0.0000541900000000 ] - [ 0.0001560200000000, 0.0001199100000000, -0.0000541900000000 ] - [ 0.0010915500000000, 0.0001333800000000, 0.0002576500000000 ] - [ 0.0004290100000000, 0.0070400500000000, -0.0004406400000000 ] - [ 0.0062196900000000, 0.0071320400000000, 0.0025272900000000 ] - [ 0.0062196900000000, -0.0071320400000000, -0.0025272900000000 ] - [ 0.0004290100000000, -0.0070400500000000, 0.0004406400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014528800000000, -0.1124667300000000, 0.0260800700000000 ] - [ -0.0020039600000000, -0.0005544300000000, -0.0001549700000000 ] - [ 0.0018563900000000, -0.0156028900000000, -0.0010163300000000 ] - [ 0.0021447900000000, -0.0155921900000000, -0.0009772100000000 ] - [ 0.0006619700000000, -0.0003492500000000, -0.0012579800000000 ] - [ 0.0118495900000000, 0.0156206200000000, 0.0115304800000000 ] - [ 0.0096963800000000, 0.0103368100000000, 0.0054038000000000 ] - [ -0.0006136300000000, 0.0009576500000000, -0.0012981100000000 ] - [ -0.0106797000000000, 0.0169076500000000, 0.0118910800000000 ] - [ 0.0006378900000000, 0.0008316300000000, -0.0010493700000000 ] - [ -0.0006842900000000, -0.0002211600000000, -0.0010908900000000 ] - [ -0.0109322000000000, 0.0091437900000000, 0.0055519000000000 ] - [ -0.0020039800000000, 0.0072275300000000, -0.0000213500000000 ] - [ -0.0020050500000000, 0.0005772900000000, 0.0000489400000000 ] - [ 0.0019985800000000, 0.0033960700000000, 0.0000309000000000 ] - [ 0.0020099000000000, 0.0033973900000000, 0.0000210300000000 ] - [ 0.0007142500000000, -0.0004801400000000, 0.0010848000000000 ] - [ 0.0136353100000000, 0.0088848900000000, -0.0071464200000000 ] - [ 0.0137570300000000, 0.0146398200000000, -0.0136467400000000 ] - [ -0.0005346000000000, 0.0006779600000000, 0.0014002000000000 ] - [ -0.0122703600000000, 0.0100936600000000, -0.0068723500000000 ] - [ 0.0005814900000000, 0.0007135700000000, 0.0012916400000000 ] - [ -0.0007608200000000, -0.0005143700000000, 0.0016101200000000 ] - [ -0.0151754800000000, 0.0134734100000000, -0.0135855500000000 ] - [ -0.0013191100000000, -0.0550519800000000, -0.0065893200000000 ] - [ -0.0013559300000000, -0.0012423800000000, 0.0002576300000000 ] - [ 0.0007112500000000, -0.0095194000000000, -0.0005145800000000 ] - [ 0.0020040000000000, -0.0095140500000000, -0.0004964600000000 ] - [ -0.0013331500000000, 0.0193515800000000, -0.0008206200000000 ] - [ -0.0013566900000000, 0.0009903800000000, 0.0000093200000000 ] - [ 0.0014957800000000, 0.0073626500000000, 0.0009427100000000 ] - [ 0.0012151700000000, 0.0073599100000000, 0.0009153900000000 ] - [ -0.0162982700000000, 0.0116503400000000, -0.0013408700000000 ] - [ -0.0001165500000000, 0.0019965400000000, -0.0012947400000000 ] - [ -0.0024032600000000, 0.0005825400000000, 0.0004339200000000 ] - [ -0.0038581600000000, 0.0017113900000000, -0.0048055800000000 ] - [ 0.0003071600000000, -0.0012954800000000, 0.0015197400000000 ] - [ 0.0164472300000000, 0.0082971000000000, 0.0014830300000000 ] - [ 0.0036619200000000, 0.0050022700000000, -0.0019937700000000 ] - [ 0.0022062500000000, 0.0038723100000000, 0.0032521200000000 ] - [ 0.0078224800000000, 0.0246510300000000, -0.0007192200000000 ] - [ 0.0013548200000000, 0.0025603900000000, -0.0009139400000000 ] - [ 0.0006913100000000, -0.0002293200000000, 0.0015189000000000 ] - [ 0.0012163000000000, 0.0006791200000000, -0.0040408700000000 ] - [ 0.0011771300000000, -0.0019027500000000, 0.0010157700000000 ] - [ -0.0058331700000000, 0.0197647300000000, 0.0011488800000000 ] - [ -0.0037469700000000, 0.0051441500000000, -0.0021147500000000 ] - [ -0.0032189700000000, 0.0042358200000000, 0.0034475400000000 ] - [ -0.0003569900000000, 0.0021468800000000, 0.0003607500000000 ] - [ -0.0010287700000000, 0.0170511800000000, -0.0009053400000000 ] - [ 0.0010904900000000, 0.0148974100000000, -0.0002368200000000 ] - [ 0.0003572700000000, 0.0004565100000000, 0.0003533600000000 ] - [ -0.0026143300000000, 0.0097336800000000, -0.0059499500000000 ] - [ -0.0001608200000000, 0.0008325700000000, 0.0000971200000000 ] - [ 0.0001636000000000, 0.0009689400000000, 0.0001023100000000 ] - [ 0.0026501100000000, 0.0093944600000000, -0.0064422900000000 ] - [ 0.0000612700000000, 0.0063911900000000, 0.0000391400000000 ] - [ 0.0001537800000000, 0.0023118600000000, -0.0003030400000000 ] - [ -0.0001588500000000, -0.0120873800000000, -0.0003291000000000 ] - [ -0.0000610000000000, -0.0080052700000000, 0.0000461700000000 ] - [ 0.0021660400000000, -0.0075095100000000, -0.0017673200000000 ] - [ 0.0003361600000000, 0.0012834000000000, -0.0015521400000000 ] - [ 0.0006186300000000, -0.0037951300000000, -0.0026490500000000 ] - [ 0.0009492100000000, -0.0049802300000000, 0.0004988100000000 ] - [ -0.0001404300000000, -0.0019976100000000, 0.0012641800000000 ] - [ -0.0019582200000000, -0.0108331900000000, 0.0010577000000000 ] - [ -0.0011399700000000, -0.0016981000000000, 0.0033096200000000 ] - [ -0.0008208200000000, -0.0005228500000000, 0.0001730600000000 ] - [ 0.0009940900000000, -0.0040118400000000, -0.0011190800000000 ] - [ 0.0011334400000000, 0.0018964300000000, -0.0010382700000000 ] - [ -0.0015959600000000, -0.0046495600000000, -0.0028355300000000 ] - [ -0.0019382600000000, -0.0055155500000000, 0.0011926200000000 ] - [ 0.0013964800000000, -0.0025601500000000, 0.0008923600000000 ] - [ 0.0015053400000000, -0.0084718500000000, 0.0008101700000000 ] - [ -0.0005847100000000, -0.0010655900000000, 0.0031146600000000 ] - [ -0.0009304200000000, -0.0001966600000000, -0.0008991300000000 ] - [ 0.0000216000000000, 0.0003634900000000, 0.0001173400000000 ] - [ -0.0003246800000000, -0.0036679200000000, -0.0006422100000000 ] - [ 0.0003319700000000, -0.0053476500000000, -0.0006537800000000 ] - [ -0.0000222600000000, -0.0013235800000000, 0.0001194400000000 ] - [ -0.0003899800000000, -0.0052661800000000, 0.0007849800000000 ] - [ -0.0000233800000000, -0.0004986600000000, -0.0001846900000000 ] - [ 0.0000242600000000, -0.0003575200000000, -0.0001849200000000 ] - [ 0.0003946700000000, -0.0051170900000000, 0.0007967600000000 ] - [ -0.0000755000000000, 0.0082562700000000, -0.0004519400000000 ] - [ 0.0010614600000000, 0.0132511500000000, 0.0026625900000000 ] - [ -0.0010556900000000, -0.0011656500000000, 0.0026773500000000 ] - [ 0.0000739800000000, -0.0061461800000000, -0.0004537900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0021560500000000, 0.0260844800000000, -0.1317217300000000 ] - [ -0.0020070600000000, -0.0001539300000000, 0.0080369400000000 ] - [ 0.0061391600000000, 0.0009931100000000, 0.0283994100000000 ] - [ -0.0020562000000000, 0.0010002900000000, 0.0280774900000000 ] - [ 0.0001288800000000, -0.0019529900000000, 0.0051882600000000 ] - [ 0.0141432200000000, 0.0134683100000000, -0.0037119200000000 ] - [ 0.0122444500000000, 0.0116370000000000, -0.0045045200000000 ] - [ -0.0014052600000000, -0.0010929900000000, 0.0054187700000000 ] - [ -0.0129321500000000, 0.0146895300000000, -0.0036092900000000 ] - [ 0.0011647500000000, -0.0007524100000000, 0.0054002300000000 ] - [ 0.0001130600000000, -0.0022927200000000, 0.0056237000000000 ] - [ -0.0134761800000000, 0.0104154400000000, -0.0042449900000000 ] - [ -0.0020035700000000, -0.0000207800000000, -0.0095004700000000 ] - [ -0.0020073300000000, 0.0000505000000000, 0.0050940300000000 ] - [ 0.0019403600000000, -0.0000259400000000, 0.0022142100000000 ] - [ 0.0020758200000000, -0.0000238600000000, 0.0022246300000000 ] - [ 0.0015393400000000, 0.0009752000000000, 0.0055293500000000 ] - [ -0.0148763700000000, -0.0128311300000000, -0.0048367700000000 ] - [ -0.0179220200000000, -0.0150450200000000, -0.0022840800000000 ] - [ 0.0000529700000000, 0.0020009800000000, 0.0053599300000000 ] - [ 0.0162365500000000, -0.0116778100000000, -0.0046821100000000 ] - [ -0.0002410600000000, 0.0021542800000000, 0.0057354300000000 ] - [ -0.0013502600000000, 0.0008248400000000, 0.0055670600000000 ] - [ 0.0165270600000000, -0.0161702600000000, -0.0019887200000000 ] - [ -0.0012222200000000, -0.0052364400000000, -0.0193387100000000 ] - [ -0.0013591500000000, -0.0015879200000000, 0.0096223600000000 ] - [ 0.0017544400000000, -0.0011953700000000, 0.0032532700000000 ] - [ 0.0009686500000000, -0.0011738400000000, 0.0032943500000000 ] - [ -0.0013666500000000, 0.0003796400000000, -0.0123475800000000 ] - [ -0.0013604800000000, -0.0010365800000000, 0.0073277100000000 ] - [ 0.0007042300000000, -0.0003416100000000, 0.0024882900000000 ] - [ 0.0020026400000000, -0.0003371400000000, 0.0024998900000000 ] - [ -0.0039057100000000, 0.0030609200000000, 0.0096294500000000 ] - [ 0.0006527300000000, 0.0011028800000000, -0.0047258900000000 ] - [ 0.0011967500000000, -0.0004321300000000, -0.0042109100000000 ] - [ -0.0034712900000000, -0.0021756600000000, -0.0042043100000000 ] - [ -0.0004539100000000, -0.0021756500000000, -0.0019087800000000 ] - [ 0.0040489300000000, -0.0002751100000000, 0.0124085200000000 ] - [ 0.0032858200000000, 0.0010819800000000, -0.0013851300000000 ] - [ -0.0013923200000000, 0.0028358700000000, -0.0013948700000000 ] - [ 0.0025006800000000, 0.0042930600000000, 0.0192890800000000 ] - [ 0.0008648900000000, 0.0017960100000000, -0.0042096300000000 ] - [ -0.0044195600000000, -0.0006708000000000, -0.0041092900000000 ] - [ 0.0028717400000000, -0.0030943700000000, -0.0040474400000000 ] - [ 0.0016692500000000, -0.0026581400000000, -0.0022782800000000 ] - [ -0.0001103400000000, -0.0002434600000000, 0.0211798900000000 ] - [ -0.0054281400000000, 0.0013506400000000, -0.0021183100000000 ] - [ 0.0018684800000000, 0.0037758400000000, -0.0021770500000000 ] - [ 0.0006071200000000, -0.0007176400000000, -0.0063842400000000 ] - [ 0.0006269900000000, -0.0004319500000000, 0.0164603700000000 ] - [ -0.0004864200000000, -0.0030057400000000, 0.0178234100000000 ] - [ -0.0006056600000000, -0.0023862300000000, -0.0063727700000000 ] - [ -0.0016206400000000, -0.0087934700000000, 0.0095716600000000 ] - [ -0.0004415700000000, 0.0014967700000000, -0.0055205300000000 ] - [ 0.0004440900000000, 0.0016480000000000, -0.0055281800000000 ] - [ 0.0017006500000000, -0.0092325000000000, 0.0085929300000000 ] - [ 0.0000969900000000, 0.0078188000000000, -0.0043250000000000 ] - [ -0.0001075100000000, 0.0030882600000000, 0.0043439400000000 ] - [ 0.0001126700000000, -0.0113179000000000, 0.0043506600000000 ] - [ -0.0000958500000000, -0.0065836300000000, -0.0043318600000000 ] - [ -0.0000101900000000, 0.0034384200000000, 0.0051291900000000 ] - [ 0.0005073800000000, 0.0009704000000000, -0.0043595900000000 ] - [ -0.0001592000000000, -0.0024039700000000, -0.0031601900000000 ] - [ 0.0000766600000000, 0.0005199200000000, -0.0032357500000000 ] - [ -0.0003043400000000, -0.0023062200000000, -0.0015403900000000 ] - [ 0.0002197900000000, 0.0001740300000000, 0.0079356400000000 ] - [ -0.0002734400000000, 0.0037982800000000, -0.0004108400000000 ] - [ -0.0000477600000000, 0.0008668200000000, -0.0003476100000000 ] - [ 0.0015582300000000, 0.0034657700000000, 0.0050400700000000 ] - [ 0.0009302200000000, 0.0016891600000000, -0.0038855200000000 ] - [ -0.0009379000000000, -0.0028591000000000, -0.0023912700000000 ] - [ -0.0016179600000000, -0.0009959000000000, -0.0025151100000000 ] - [ 0.0016023000000000, -0.0027658800000000, -0.0019537300000000 ] - [ 0.0009727200000000, -0.0009855300000000, 0.0069665900000000 ] - [ -0.0009035700000000, 0.0034447700000000, -0.0005738400000000 ] - [ -0.0015910800000000, 0.0015898800000000, -0.0004731500000000 ] - [ 0.0001312900000000, 0.0014666800000000, -0.0026162700000000 ] - [ 0.0000237300000000, -0.0024546200000000, 0.0025884000000000 ] - [ -0.0000261500000000, -0.0041306700000000, 0.0026024300000000 ] - [ -0.0001333500000000, -0.0002188200000000, -0.0026197800000000 ] - [ -0.0000270700000000, 0.0048524700000000, 0.0024968100000000 ] - [ -0.0001050700000000, -0.0008004100000000, -0.0024562500000000 ] - [ 0.0001048500000000, -0.0006650300000000, -0.0024510400000000 ] - [ 0.0000218800000000, 0.0049865500000000, 0.0024851200000000 ] - [ -0.0001354800000000, 0.0076086900000000, -0.0062170300000000 ] - [ 0.0000323100000000, 0.0060214000000000, 0.0070505200000000 ] - [ -0.0000438700000000, -0.0083921400000000, 0.0071300300000000 ] - [ 0.0001326800000000, -0.0067944900000000, -0.0062192900000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022416900000000, 0.0000136600000000, -0.0005194300000000 ] - [ -0.0056301500000000, 0.0112940700000000, 0.0135666200000000 ] - [ 0.0034838700000000, 0.0103478300000000, -0.0128821000000000 ] - [ 0.0021684700000000, 0.0000379500000000, 0.0007572000000000 ] - [ -0.1524575400000000, -0.0191189000000000, -0.0048133800000000 ] - [ 0.0003649900000000, -0.0005889900000000, 0.0000929000000000 ] - [ 0.0009667900000000, 0.0004691900000000, -0.0003931900000000 ] - [ 0.0009654600000000, 0.0005039500000000, -0.0002283600000000 ] - [ -0.0011010900000000, 0.0002749700000000, 0.0006107100000000 ] - [ -0.0009998600000000, 0.0003205800000000, 0.0005419500000000 ] - [ 0.0610697100000000, -0.0133076100000000, -0.0000302600000000 ] - [ -0.0003513600000000, -0.0005919100000000, 0.0002307400000000 ] - [ -0.0017415600000000, 0.0000658700000000, 0.0008860200000000 ] - [ 0.0036546500000000, 0.0128948600000000, -0.0155075700000000 ] - [ 0.0018224600000000, 0.0144176600000000, 0.0171720400000000 ] - [ 0.0016937500000000, 0.0001127100000000, -0.0006976800000000 ] - [ 0.0050993400000000, 0.0001276200000000, 0.0001452900000000 ] - [ 0.0009735800000000, -0.0006016300000000, 0.0000704000000000 ] - [ -0.0051478300000000, 0.0026602500000000, 0.0025830200000000 ] - [ -0.0051418900000000, 0.0027304300000000, -0.0017358800000000 ] - [ 0.0035331500000000, 0.0008263900000000, -0.0005689500000000 ] - [ 0.0038323300000000, 0.0007674300000000, 0.0001131500000000 ] - [ -0.0052638900000000, -0.0004029000000000, -0.0009049900000000 ] - [ -0.0009662000000000, -0.0006055800000000, 0.0002074200000000 ] - [ -0.0012895300000000, -0.0006432800000000, 0.0015657000000000 ] - [ 0.0044656000000000, -0.0089266300000000, -0.0053162200000000 ] - [ 0.0140967900000000, -0.0119029200000000, 0.0049566800000000 ] - [ 0.0014167700000000, -0.0003647200000000, -0.0007437500000000 ] - [ -0.0015136900000000, 0.0005846400000000, -0.0010685900000000 ] - [ 0.0041219300000000, -0.0156068900000000, 0.0176766600000000 ] - [ 0.0008587900000000, -0.0121466900000000, -0.0184437600000000 ] - [ 0.0013916800000000, 0.0005805900000000, 0.0016864900000000 ] - [ -0.0002650700000000, 0.0018628600000000, -0.0014900700000000 ] - [ -0.0011218200000000, 0.0028917400000000, -0.0011814900000000 ] - [ 0.0091338200000000, -0.0039481700000000, 0.0033946100000000 ] - [ 0.0001612100000000, -0.0017171400000000, -0.0014882600000000 ] - [ -0.0075545200000000, -0.0002364900000000, 0.0017149100000000 ] - [ -0.0002306300000000, -0.0018193900000000, 0.0012650700000000 ] - [ 0.0009156200000000, 0.0044731700000000, 0.0009972300000000 ] - [ 0.0002274200000000, 0.0018030300000000, 0.0013220000000000 ] - [ 0.0016401700000000, 0.0023625600000000, -0.0010627900000000 ] - [ 0.0032581400000000, 0.0039483000000000, -0.0006130800000000 ] - [ -0.0094082000000000, -0.0024378400000000, 0.0007396000000000 ] - [ -0.0015908500000000, -0.0022452600000000, -0.0009528700000000 ] - [ 0.0133783100000000, -0.0057428900000000, -0.0034808000000000 ] - [ 0.0016385900000000, -0.0021940700000000, 0.0007066900000000 ] - [ -0.0047328300000000, 0.0033176500000000, 0.0010117000000000 ] - [ -0.0016439200000000, 0.0023549300000000, 0.0009105600000000 ] - [ -0.0000080600000000, -0.0048261700000000, -0.0000747900000000 ] - [ 0.0000076300000000, 0.0006522000000000, -0.0000821300000000 ] - [ 0.0006977900000000, -0.0005705000000000, 0.0018516100000000 ] - [ 0.0004156300000000, -0.0008327800000000, -0.0018198100000000 ] - [ 0.0004784700000000, -0.0016311000000000, 0.0015981700000000 ] - [ -0.0003498500000000, -0.0015028900000000, -0.0015683600000000 ] - [ 0.0262347600000000, 0.0186460800000000, -0.0005699600000000 ] - [ 0.0000135900000000, 0.0002267900000000, -0.0000834200000000 ] - [ 0.0101597300000000, 0.0116770400000000, 0.0011518300000000 ] - [ 0.0000298400000000, 0.0070608900000000, -0.0001809700000000 ] - [ 0.0004142900000000, -0.0060694100000000, 0.0029297600000000 ] - [ -0.0004013700000000, -0.0058921000000000, -0.0031228700000000 ] - [ 0.0006996100000000, 0.0010276800000000, -0.0017339800000000 ] - [ 0.0103738700000000, 0.0014092700000000, -0.0037354500000000 ] - [ -0.0020535600000000, -0.0000507100000000, -0.0006270100000000 ] - [ -0.0004305600000000, -0.0015317900000000, -0.0016630900000000 ] - [ 0.0026996000000000, 0.0010683000000000, 0.0009412400000000 ] - [ 0.0004047400000000, -0.0015706200000000, 0.0014985500000000 ] - [ -0.0045756500000000, 0.0019787000000000, 0.0036325800000000 ] - [ -0.0005509800000000, 0.0014283300000000, 0.0013206600000000 ] - [ 0.0008719000000000, 0.0021882100000000, -0.0008672800000000 ] - [ -0.0058248500000000, 0.0029045700000000, -0.0018906600000000 ] - [ 0.0024148900000000, -0.0009838300000000, -0.0001960100000000 ] - [ -0.0007906200000000, -0.0022133800000000, -0.0011684500000000 ] - [ -0.0024062600000000, -0.0010817800000000, 0.0004847600000000 ] - [ 0.0008673200000000, -0.0022485500000000, 0.0010171600000000 ] - [ 0.0120424500000000, 0.0015716200000000, 0.0010532200000000 ] - [ -0.0007186200000000, 0.0018812000000000, 0.0007726600000000 ] - [ 0.0163470100000000, 0.0089984300000000, 0.0005566000000000 ] - [ -0.0000061600000000, 0.0009975800000000, -0.0000712100000000 ] - [ -0.0005516100000000, -0.0025046000000000, -0.0022501400000000 ] - [ 0.0005759200000000, -0.0026751800000000, 0.0022638400000000 ] - [ -0.0002296300000000, 0.0000266800000000, -0.0018749500000000 ] - [ 0.0002384900000000, 0.0000830600000000, 0.0021464200000000 ] - [ -0.0001048800000000, -0.0062536700000000, 0.0000517900000000 ] - [ 0.0000011800000000, -0.0001555300000000, -0.0000549300000000 ] - [ -0.0010855800000000, 0.0087969700000000, 0.0008436000000000 ] - [ -0.0000411900000000, 0.0073677500000000, -0.0002410100000000 ] - [ -0.0013860000000000, -0.0071646000000000, -0.0022552500000000 ] - [ -0.0004125600000000, -0.0071271000000000, 0.0012153800000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0017790400000000, -0.0000128500000000, 0.0005154800000000 ] - [ 0.0015439100000000, -0.0112370000000000, -0.0135086400000000 ] - [ 0.0005255300000000, -0.0102814000000000, 0.0128365200000000 ] - [ 0.0018460300000000, -0.0000369800000000, -0.0007585100000000 ] - [ 0.1526013600000000, 0.0182279400000000, 0.0048474100000000 ] - [ 0.0009278600000000, -0.0006099300000000, -0.0002989400000000 ] - [ -0.0022607800000000, 0.0007236100000000, 0.0001895000000000 ] - [ -0.0022640300000000, 0.0006907700000000, 0.0000214300000000 ] - [ 0.0023943000000000, 0.0009183600000000, -0.0004004800000000 ] - [ 0.0022988400000000, 0.0008726600000000, -0.0003450000000000 ] - [ -0.0620267200000000, 0.0120902100000000, 0.0001918200000000 ] - [ -0.0009422500000000, -0.0006052700000000, -0.0000260500000000 ] - [ -0.0022716900000000, -0.0000657400000000, -0.0008936000000000 ] - [ -0.0076769600000000, -0.0130108200000000, 0.0156055400000000 ] - [ 0.0022456700000000, -0.0145158400000000, -0.0172775400000000 ] - [ 0.0023255900000000, -0.0001117400000000, 0.0007051900000000 ] - [ -0.0038150900000000, -0.0013263700000000, -0.0003523600000000 ] - [ 0.0003189300000000, -0.0005951900000000, -0.0002805000000000 ] - [ 0.0038681500000000, -0.0014639000000000, -0.0027314000000000 ] - [ 0.0038727000000000, -0.0015280400000000, 0.0014533100000000 ] - [ -0.0022356400000000, 0.0003763000000000, 0.0007484000000000 ] - [ -0.0025429600000000, 0.0004369400000000, 0.0001366500000000 ] - [ 0.0039799400000000, -0.0008053700000000, 0.0011212600000000 ] - [ -0.0003262900000000, -0.0005952500000000, -0.0000010200000000 ] - [ -0.0014231100000000, 0.0006374900000000, -0.0015570800000000 ] - [ -0.0069762300000000, 0.0089320600000000, 0.0053414600000000 ] - [ -0.0112390800000000, 0.0118806300000000, -0.0049606900000000 ] - [ 0.0013061100000000, 0.0003589700000000, 0.0007346200000000 ] - [ -0.0012121500000000, -0.0005825100000000, 0.0010683500000000 ] - [ -0.0070001900000000, 0.0155717400000000, -0.0176101200000000 ] - [ 0.0017331100000000, 0.0121038000000000, 0.0184005900000000 ] - [ 0.0013118600000000, -0.0005791000000000, -0.0016953800000000 ] - [ 0.0004539600000000, 0.0014225600000000, -0.0013266400000000 ] - [ 0.0012959700000000, 0.0003951000000000, -0.0016329600000000 ] - [ -0.0092973100000000, 0.0007767600000000, -0.0063162700000000 ] - [ -0.0003578500000000, -0.0015594300000000, -0.0013233100000000 ] - [ 0.0077196800000000, -0.0031462500000000, 0.0010240100000000 ] - [ 0.0004237500000000, -0.0014638200000000, 0.0015529200000000 ] - [ -0.0011107500000000, -0.0011785900000000, 0.0018165300000000 ] - [ -0.0004148900000000, 0.0014832200000000, 0.0014945000000000 ] - [ 0.0009040700000000, 0.0021148200000000, -0.0008659600000000 ] - [ -0.0007187700000000, 0.0005576700000000, -0.0013121700000000 ] - [ 0.0068328800000000, -0.0020957100000000, -0.0026237600000000 ] - [ -0.0009550400000000, -0.0022351400000000, -0.0009794000000000 ] - [ -0.0107611500000000, 0.0013185100000000, 0.0054361000000000 ] - [ 0.0009080600000000, -0.0022809600000000, 0.0012194800000000 ] - [ 0.0021698100000000, 0.0011590700000000, 0.0009157100000000 ] - [ -0.0008996500000000, 0.0021219100000000, 0.0010196500000000 ] - [ 0.0000055600000000, 0.0064926000000000, 0.0000686400000000 ] - [ -0.0000078000000000, 0.0010263100000000, 0.0000841600000000 ] - [ -0.0006845600000000, -0.0011087600000000, -0.0018416000000000 ] - [ -0.0003918800000000, -0.0008477500000000, 0.0018140400000000 ] - [ -0.0004766600000000, 0.0014823200000000, -0.0015960500000000 ] - [ 0.0003508400000000, 0.0013543200000000, 0.0015645700000000 ] - [ -0.0244276400000000, -0.0169597300000000, 0.0004914900000000 ] - [ -0.0000131100000000, -0.0000821800000000, 0.0000847600000000 ] - [ -0.0094445500000000, 0.0020999900000000, -0.0011739600000000 ] - [ -0.0000290700000000, 0.0073533500000000, 0.0001828700000000 ] - [ -0.0004057800000000, -0.0083363100000000, -0.0029223500000000 ] - [ 0.0004133200000000, -0.0085303700000000, 0.0031246900000000 ] - [ -0.0005089200000000, 0.0022495900000000, -0.0010903200000000 ] - [ -0.0100767700000000, 0.0018039300000000, 0.0009076100000000 ] - [ 0.0018806900000000, -0.0032430700000000, -0.0021950500000000 ] - [ 0.0002444600000000, -0.0017531000000000, -0.0011508100000000 ] - [ -0.0025104300000000, -0.0043608200000000, 0.0018657400000000 ] - [ -0.0002143800000000, -0.0017112500000000, 0.0013172800000000 ] - [ 0.0044151300000000, 0.0013491300000000, -0.0007744000000000 ] - [ 0.0003617500000000, 0.0018526500000000, 0.0014924800000000 ] - [ 0.0016712900000000, 0.0022874700000000, -0.0010565200000000 ] - [ 0.0084041400000000, 0.0016206800000000, -0.0000822500000000 ] - [ -0.0049514400000000, -0.0034942300000000, -0.0017295100000000 ] - [ -0.0017472300000000, -0.0022551000000000, -0.0007612700000000 ] - [ 0.0049851700000000, -0.0033956200000000, 0.0014564100000000 ] - [ 0.0016758900000000, -0.0022232300000000, 0.0009117400000000 ] - [ -0.0145478900000000, 0.0028876900000000, 0.0009541800000000 ] - [ -0.0018266000000000, 0.0025885900000000, 0.0011665000000000 ] - [ -0.0183409200000000, -0.0083901700000000, -0.0006556100000000 ] - [ 0.0000058800000000, 0.0006794800000000, 0.0000721700000000 ] - [ 0.0005539900000000, 0.0008396000000000, 0.0022642300000000 ] - [ -0.0005831700000000, 0.0010093200000000, -0.0022798900000000 ] - [ 0.0002139800000000, -0.0001784000000000, 0.0018861200000000 ] - [ -0.0002572600000000, -0.0002342800000000, -0.0021683200000000 ] - [ 0.0001127000000000, 0.0064405000000000, -0.0000459100000000 ] - [ -0.0000016800000000, 0.0003036700000000, 0.0000566900000000 ] - [ 0.0010638500000000, 0.0056239000000000, -0.0008387300000000 ] - [ 0.0000399300000000, 0.0070479200000000, 0.0002414200000000 ] - [ 0.0013662300000000, -0.0072536400000000, 0.0022363200000000 ] - [ 0.0003825100000000, -0.0072828900000000, -0.0012001600000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0021356100000000, 0.0002410300000000, -0.0013532400000000 ] - [ 0.0065283300000000, 0.0163298300000000, 0.0141600200000000 ] - [ 0.0082227200000000, 0.0097554600000000, -0.0110639700000000 ] - [ 0.0021294700000000, 0.0003669100000000, 0.0016968500000000 ] - [ -0.0184173900000000, -0.1530994400000000, -0.0039179600000000 ] - [ 0.0006625800000000, -0.0024474100000000, 0.0000523100000000 ] - [ -0.0007461800000000, 0.0064306100000000, -0.0001274300000000 ] - [ -0.0007798700000000, 0.0064306300000000, -0.0000555400000000 ] - [ 0.0009750600000000, 0.0070228700000000, 0.0002467400000000 ] - [ 0.0009288500000000, 0.0072059000000000, -0.0004509300000000 ] - [ 0.0120307000000000, -0.0301738600000000, 0.0002555400000000 ] - [ -0.0006591400000000, -0.0024007400000000, 0.0001557800000000 ] - [ -0.0017974500000000, 0.0001172100000000, 0.0015642300000000 ] - [ 0.0058536700000000, 0.0094983600000000, -0.0122423000000000 ] - [ 0.0120905800000000, 0.0140448100000000, 0.0155555300000000 ] - [ 0.0020226000000000, 0.0000837300000000, -0.0014132500000000 ] - [ 0.0013795300000000, 0.0108117700000000, -0.0001717000000000 ] - [ 0.0006500000000000, 0.0011263000000000, -0.0000505500000000 ] - [ 0.0014841500000000, -0.0143460800000000, -0.0024349300000000 ] - [ 0.0014132100000000, -0.0143502800000000, 0.0031782500000000 ] - [ 0.0004276400000000, -0.0064307400000000, -0.0000479200000000 ] - [ 0.0004884200000000, -0.0067961000000000, 0.0003015800000000 ] - [ -0.0008596100000000, 0.0134604300000000, 0.0003874800000000 ] - [ -0.0006472400000000, 0.0011078300000000, 0.0001994400000000 ] - [ -0.0012920800000000, 0.0014814800000000, -0.0041562900000000 ] - [ -0.0221761500000000, 0.0196186200000000, 0.0114764300000000 ] - [ -0.0188963200000000, 0.0207050500000000, -0.0112338300000000 ] - [ 0.0014498900000000, 0.0015634300000000, 0.0042375100000000 ] - [ -0.0016499300000000, -0.0006762900000000, 0.0038407500000000 ] - [ -0.0196940100000000, 0.0226196600000000, -0.0210481500000000 ] - [ -0.0152482900000000, 0.0199841700000000, 0.0205701700000000 ] - [ 0.0011705400000000, -0.0008088400000000, -0.0040769400000000 ] - [ 0.0005251800000000, 0.0003170000000000, -0.0011840700000000 ] - [ 0.0049243500000000, -0.0055049700000000, -0.0033122600000000 ] - [ -0.0002364700000000, 0.0187814200000000, -0.0165084600000000 ] - [ -0.0007285500000000, -0.0005370700000000, -0.0019531600000000 ] - [ 0.0019675700000000, 0.0021538800000000, -0.0000540500000000 ] - [ 0.0006094200000000, -0.0006413100000000, 0.0019845600000000 ] - [ -0.0029025700000000, -0.0060887700000000, 0.0033203700000000 ] - [ -0.0005176500000000, 0.0002931500000000, 0.0011953000000000 ] - [ 0.0009994300000000, 0.0011236300000000, -0.0007649800000000 ] - [ 0.0007716900000000, -0.0054847600000000, -0.0024516900000000 ] - [ -0.0000398700000000, 0.0013660500000000, 0.0009237400000000 ] - [ -0.0009325900000000, -0.0013233800000000, -0.0016652700000000 ] - [ 0.0020444000000000, 0.0197066400000000, 0.0145390100000000 ] - [ 0.0007464900000000, -0.0011842300000000, 0.0012450000000000 ] - [ 0.0025355900000000, -0.0037269100000000, 0.0017797500000000 ] - [ -0.0010141100000000, 0.0010973100000000, 0.0006454400000000 ] - [ -0.0007882200000000, -0.0065040800000000, 0.0003053400000000 ] - [ 0.0000181900000000, 0.0001793200000000, -0.0001003800000000 ] - [ -0.0007020900000000, 0.0014378100000000, 0.0032064600000000 ] - [ -0.0014084600000000, 0.0018181800000000, -0.0038123700000000 ] - [ 0.0001676800000000, -0.0032485200000000, 0.0024297100000000 ] - [ -0.0001483200000000, -0.0036626500000000, -0.0027353400000000 ] - [ 0.0183671900000000, 0.0316927900000000, 0.0004289200000000 ] - [ 0.0000265700000000, 0.0008337300000000, -0.0000768000000000 ] - [ 0.0020261500000000, 0.0130096800000000, -0.0011042600000000 ] - [ 0.0000300500000000, 0.0078029000000000, -0.0000939900000000 ] - [ 0.0005917600000000, -0.0100596400000000, -0.0062029400000000 ] - [ 0.0008750300000000, -0.0104685400000000, 0.0064491800000000 ] - [ -0.0003474600000000, 0.0031995800000000, -0.0020428900000000 ] - [ 0.0034982500000000, 0.0090206900000000, 0.0057444200000000 ] - [ 0.0037287000000000, -0.0085771200000000, -0.0019593600000000 ] - [ 0.0004830100000000, -0.0025801500000000, -0.0009227000000000 ] - [ -0.0017691000000000, -0.0095543900000000, 0.0030940100000000 ] - [ -0.0004197400000000, -0.0025793400000000, 0.0008468400000000 ] - [ 0.0036885700000000, 0.0066973900000000, -0.0018318900000000 ] - [ 0.0002575400000000, 0.0027819200000000, 0.0018209800000000 ] - [ 0.0014164200000000, 0.0032108200000000, -0.0013850900000000 ] - [ 0.0042553500000000, 0.0068816100000000, 0.0025115200000000 ] - [ -0.0017784200000000, -0.0094511100000000, -0.0024513300000000 ] - [ -0.0016393300000000, -0.0030162200000000, -0.0004610500000000 ] - [ 0.0040732700000000, -0.0080089500000000, 0.0018145800000000 ] - [ 0.0016776800000000, -0.0030623000000000, 0.0004413900000000 ] - [ 0.0015180200000000, 0.0094940100000000, -0.0066059600000000 ] - [ -0.0018647800000000, 0.0040221200000000, 0.0013272700000000 ] - [ -0.0026224100000000, 0.0132350900000000, -0.0000514200000000 ] - [ -0.0000279400000000, 0.0014388500000000, -0.0000476300000000 ] - [ -0.0004593100000000, -0.0036169400000000, -0.0027019100000000 ] - [ 0.0000135400000000, -0.0034221200000000, 0.0025706100000000 ] - [ -0.0012236700000000, 0.0033808500000000, -0.0030737600000000 ] - [ -0.0006652300000000, 0.0032966500000000, 0.0027459300000000 ] - [ -0.0008074300000000, -0.0080154400000000, 0.0002290900000000 ] - [ -0.0000003700000000, -0.0006950900000000, -0.0000528400000000 ] - [ 0.0024230900000000, 0.0015086000000000, -0.0005229000000000 ] - [ 0.0000807500000000, 0.0063682100000000, -0.0000300800000000 ] - [ 0.0015510500000000, -0.0065588800000000, 0.0080869700000000 ] - [ 0.0022434600000000, -0.0070532900000000, -0.0075592500000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018750200000000, -0.0002430000000000, 0.0013492500000000 ] - [ -0.0104193200000000, -0.0161998600000000, -0.0139988000000000 ] - [ -0.0041561200000000, -0.0097270300000000, 0.0109902700000000 ] - [ 0.0018789300000000, -0.0003673100000000, -0.0016908700000000 ] - [ 0.0188809300000000, 0.1510882700000000, 0.0037036700000000 ] - [ 0.0006351400000000, 0.0012434500000000, -0.0002576200000000 ] - [ -0.0005525800000000, -0.0052189800000000, -0.0000803200000000 ] - [ -0.0005185700000000, -0.0052180700000000, -0.0001476400000000 ] - [ 0.0003249000000000, -0.0058119200000000, -0.0000548400000000 ] - [ 0.0003696300000000, -0.0059951600000000, 0.0006760800000000 ] - [ -0.0133575500000000, 0.0289290800000000, -0.0000435100000000 ] - [ -0.0006393300000000, 0.0011967500000000, 0.0000504000000000 ] - [ -0.0022096600000000, -0.0001141200000000, -0.0015641200000000 ] - [ -0.0099377800000000, -0.0094793600000000, 0.0122664700000000 ] - [ -0.0081942900000000, -0.0140682900000000, -0.0156579600000000 ] - [ 0.0019849100000000, -0.0000787400000000, 0.0014110600000000 ] - [ -0.0000814100000000, -0.0119742600000000, -0.0000365000000000 ] - [ 0.0006489900000000, -0.0023179600000000, -0.0001571900000000 ] - [ -0.0027681700000000, 0.0154971800000000, 0.0022673800000000 ] - [ -0.0027049200000000, 0.0154935200000000, -0.0034149000000000 ] - [ 0.0008701400000000, 0.0076132500000000, 0.0002597900000000 ] - [ 0.0008134300000000, 0.0079756600000000, -0.0001019600000000 ] - [ -0.0004491600000000, -0.0146356500000000, -0.0001834800000000 ] - [ -0.0006514400000000, -0.0023021300000000, 0.0000065900000000 ] - [ -0.0014441600000000, -0.0014860100000000, 0.0041554800000000 ] - [ 0.0193446700000000, -0.0195795900000000, -0.0113921700000000 ] - [ 0.0215495000000000, -0.0206635800000000, 0.0111736900000000 ] - [ 0.0012843200000000, -0.0015675700000000, -0.0042348900000000 ] - [ -0.0010872500000000, 0.0006800700000000, -0.0038312100000000 ] - [ 0.0170858900000000, -0.0225926200000000, 0.0212165600000000 ] - [ 0.0180519700000000, -0.0199322900000000, -0.0206667600000000 ] - [ 0.0015651200000000, 0.0008134100000000, 0.0040638100000000 ] - [ -0.0003190800000000, 0.0029456900000000, -0.0016342000000000 ] - [ -0.0047062600000000, 0.0087584700000000, 0.0004911200000000 ] - [ -0.0003192700000000, -0.0213332700000000, 0.0126745600000000 ] - [ 0.0005195300000000, -0.0027235400000000, -0.0008670200000000 ] - [ -0.0017477100000000, -0.0053967600000000, 0.0028787400000000 ] - [ -0.0004005300000000, -0.0026208900000000, 0.0008336200000000 ] - [ 0.0026980000000000, 0.0093422700000000, -0.0004864600000000 ] - [ 0.0003142700000000, 0.0029722100000000, 0.0016200000000000 ] - [ 0.0015318000000000, 0.0033430500000000, -0.0011613700000000 ] - [ 0.0017716300000000, 0.0099379600000000, 0.0005022400000000 ] - [ -0.0024778300000000, -0.0058110100000000, -0.0028623200000000 ] - [ -0.0015976700000000, -0.0031390600000000, -0.0002654700000000 ] - [ 0.0002677400000000, -0.0233128200000000, -0.0115676100000000 ] - [ 0.0017849700000000, -0.0032786200000000, 0.0006878800000000 ] - [ -0.0050648600000000, 0.0081874000000000, 0.0001471700000000 ] - [ -0.0015150900000000, 0.0033666100000000, 0.0012833100000000 ] - [ 0.0007771300000000, 0.0081512900000000, -0.0003015400000000 ] - [ -0.0000190700000000, 0.0014953700000000, 0.0001010100000000 ] - [ 0.0007004700000000, -0.0031033000000000, -0.0031968300000000 ] - [ 0.0014023800000000, -0.0034823400000000, 0.0037984200000000 ] - [ -0.0001702100000000, 0.0031051900000000, -0.0024212700000000 ] - [ 0.0001469600000000, 0.0035226500000000, 0.0027245900000000 ] - [ -0.0172759700000000, -0.0308670500000000, -0.0004474100000000 ] - [ -0.0000273800000000, -0.0006963100000000, 0.0000766300000000 ] - [ -0.0014658600000000, 0.0007620900000000, 0.0010702300000000 ] - [ -0.0000303100000000, 0.0066118900000000, 0.0000934200000000 ] - [ -0.0005883200000000, -0.0043737200000000, 0.0061934300000000 ] - [ -0.0008691000000000, -0.0039659200000000, -0.0064424800000000 ] - [ 0.0005522200000000, 0.0000663100000000, -0.0007817700000000 ] - [ -0.0031693800000000, -0.0060400400000000, -0.0083189400000000 ] - [ -0.0039169300000000, 0.0052743200000000, -0.0008596700000000 ] - [ -0.0006865300000000, -0.0006865000000000, -0.0018941300000000 ] - [ 0.0019384800000000, 0.0062795500000000, -0.0003137000000000 ] - [ 0.0006245300000000, -0.0006872100000000, 0.0019720300000000 ] - [ -0.0039027600000000, -0.0034411900000000, 0.0046482400000000 ] - [ -0.0004670900000000, 0.0004778300000000, 0.0010026800000000 ] - [ 0.0011125700000000, 0.0012530800000000, -0.0005465900000000 ] - [ -0.0017350600000000, -0.0024248400000000, -0.0044355500000000 ] - [ -0.0007695500000000, 0.0049738800000000, 0.0005544000000000 ] - [ -0.0008882500000000, -0.0014482100000000, -0.0014705300000000 ] - [ -0.0015295000000000, 0.0035166000000000, 0.0001175100000000 ] - [ 0.0008533400000000, -0.0014020400000000, 0.0014872600000000 ] - [ -0.0039655100000000, -0.0053356700000000, 0.0082406800000000 ] - [ -0.0006686800000000, 0.0004495800000000, 0.0006056000000000 ] - [ 0.0021597000000000, -0.0118458800000000, 0.0000313800000000 ] - [ 0.0000280400000000, 0.0002369600000000, 0.0000479500000000 ] - [ 0.0004615100000000, 0.0019333500000000, 0.0027007100000000 ] - [ -0.0000099900000000, 0.0017369100000000, -0.0025679600000000 ] - [ 0.0012231500000000, -0.0035162400000000, 0.0030680600000000 ] - [ 0.0006623700000000, -0.0034309500000000, -0.0027376200000000 ] - [ 0.0008278800000000, 0.0081339600000000, -0.0002272800000000 ] - [ 0.0000001800000000, 0.0008291900000000, 0.0000538500000000 ] - [ -0.0024083200000000, 0.0129084300000000, 0.0005254200000000 ] - [ -0.0000806400000000, 0.0080491400000000, 0.0000294500000000 ] - [ -0.0015573800000000, -0.0078531800000000, -0.0080822600000000 ] - [ -0.0022505200000000, -0.0073618100000000, 0.0075526500000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0022133500000000, -0.0011464300000000, 0.0052942600000000 ] - [ 0.0071679500000000, 0.0117388000000000, -0.0036991100000000 ] - [ -0.0028133200000000, -0.0054749900000000, -0.0043398500000000 ] - [ 0.0021786900000000, 0.0012022600000000, 0.0055220000000000 ] - [ -0.0040271400000000, -0.0048213700000000, -0.1326821800000000 ] - [ 0.0008463900000000, -0.0004440000000000, 0.0060651400000000 ] - [ -0.0005279900000000, 0.0005515900000000, 0.0021945200000000 ] - [ -0.0003617100000000, 0.0006216700000000, 0.0021827400000000 ] - [ 0.0001478000000000, 0.0007497500000000, 0.0036095600000000 ] - [ 0.0002116200000000, 0.0000322700000000, 0.0029715000000000 ] - [ -0.0008096300000000, -0.0007557700000000, -0.0150645200000000 ] - [ -0.0005219400000000, -0.0006509500000000, 0.0053007600000000 ] - [ -0.0016485400000000, 0.0011832100000000, 0.0056305000000000 ] - [ -0.0090447900000000, -0.0070201700000000, -0.0048038900000000 ] - [ 0.0139334900000000, 0.0135683800000000, -0.0020968000000000 ] - [ 0.0015633400000000, -0.0015112800000000, 0.0054662500000000 ] - [ 0.0008969700000000, -0.0006580600000000, -0.0091801100000000 ] - [ 0.0008270900000000, -0.0005402000000000, 0.0044030100000000 ] - [ 0.0009211900000000, -0.0026737100000000, 0.0234610200000000 ] - [ -0.0033260200000000, 0.0029745000000000, 0.0237472800000000 ] - [ 0.0013075800000000, 0.0004434800000000, 0.0037365600000000 ] - [ 0.0006625100000000, 0.0008002600000000, 0.0033664000000000 ] - [ -0.0016630100000000, -0.0008761500000000, -0.0107897700000000 ] - [ -0.0005466000000000, -0.0006913100000000, 0.0046614400000000 ] - [ -0.0006685400000000, -0.0034101800000000, 0.0091326500000000 ] - [ -0.0231698200000000, 0.0234843400000000, -0.0047904200000000 ] - [ 0.0242182500000000, -0.0253933100000000, -0.0031259900000000 ] - [ 0.0007099900000000, 0.0034485500000000, 0.0085397600000000 ] - [ -0.0027513300000000, 0.0007123200000000, 0.0079187300000000 ] - [ 0.0251983400000000, -0.0267200100000000, -0.0115712700000000 ] - [ -0.0227301800000000, 0.0225132800000000, -0.0097216600000000 ] - [ 0.0026315600000000, -0.0005954200000000, 0.0085256000000000 ] - [ -0.0000155400000000, 0.0020003400000000, -0.0037569700000000 ] - [ 0.0040094600000000, -0.0036825100000000, -0.0004511700000000 ] - [ -0.0034855300000000, -0.0061513200000000, 0.0229433200000000 ] - [ 0.0001331000000000, -0.0021749600000000, -0.0055380800000000 ] - [ 0.0047688600000000, -0.0007297600000000, 0.0047496200000000 ] - [ -0.0003677000000000, -0.0021264800000000, -0.0015843900000000 ] - [ 0.0016651800000000, 0.0077402600000000, 0.0018470400000000 ] - [ 0.0000211900000000, 0.0014539200000000, -0.0008403000000000 ] - [ 0.0011470400000000, 0.0024375500000000, -0.0032608100000000 ] - [ 0.0012117200000000, -0.0040637500000000, 0.0003814700000000 ] - [ -0.0062966800000000, -0.0033145000000000, 0.0015876100000000 ] - [ -0.0009742800000000, -0.0018764900000000, -0.0039031300000000 ] - [ 0.0034697900000000, 0.0039684900000000, 0.0248096700000000 ] - [ 0.0013577500000000, -0.0017199500000000, -0.0032797600000000 ] - [ -0.0061343000000000, 0.0066093100000000, 0.0032236000000000 ] - [ -0.0013148800000000, 0.0019620700000000, -0.0013182500000000 ] - [ -0.0001563300000000, 0.0006033000000000, 0.0059794800000000 ] - [ 0.0003050800000000, 0.0008028400000000, -0.0032873700000000 ] - [ 0.0024406900000000, 0.0017314200000000, -0.0032758400000000 ] - [ -0.0027720300000000, -0.0035658400000000, -0.0038690900000000 ] - [ 0.0002351100000000, -0.0001538300000000, -0.0011173600000000 ] - [ -0.0000153800000000, -0.0003670200000000, -0.0013482600000000 ] - [ -0.0040481000000000, -0.0021268100000000, 0.0158771000000000 ] - [ 0.0002012300000000, 0.0000601200000000, -0.0030961900000000 ] - [ -0.0004792400000000, 0.0067078300000000, 0.0250957500000000 ] - [ 0.0000109300000000, 0.0072043300000000, -0.0060325100000000 ] - [ 0.0011050200000000, -0.0080690700000000, -0.0026587900000000 ] - [ -0.0015629900000000, -0.0055580900000000, -0.0034174800000000 ] - [ 0.0016289400000000, -0.0004721400000000, -0.0062906800000000 ] - [ -0.0104371100000000, 0.0117863900000000, 0.0100829700000000 ] - [ 0.0040159500000000, -0.0067841900000000, 0.0024140500000000 ] - [ -0.0008626900000000, -0.0006585300000000, -0.0039664900000000 ] - [ 0.0020830200000000, 0.0047203600000000, 0.0055822600000000 ] - [ -0.0003780500000000, -0.0025367500000000, -0.0010845900000000 ] - [ 0.0032988600000000, 0.0008973900000000, 0.0037112300000000 ] - [ 0.0003672400000000, 0.0023357400000000, -0.0015130400000000 ] - [ 0.0007747800000000, 0.0016705500000000, -0.0038082200000000 ] - [ -0.0026831700000000, 0.0026767500000000, 0.0024899000000000 ] - [ -0.0015523000000000, -0.0090468700000000, 0.0022842200000000 ] - [ -0.0008937500000000, -0.0012685300000000, -0.0033425300000000 ] - [ -0.0033696000000000, 0.0021534100000000, 0.0035483200000000 ] - [ 0.0018374100000000, -0.0031173200000000, -0.0013866400000000 ] - [ 0.0057278400000000, -0.0057586300000000, 0.0115954200000000 ] - [ -0.0021609400000000, 0.0042041200000000, -0.0038098200000000 ] - [ 0.0010395800000000, 0.0018556300000000, 0.0148590200000000 ] - [ 0.0002321300000000, 0.0008649600000000, -0.0033980200000000 ] - [ -0.0003166500000000, -0.0012401000000000, -0.0017069800000000 ] - [ 0.0004115400000000, -0.0007586000000000, -0.0008145200000000 ] - [ -0.0031333900000000, -0.0018487700000000, -0.0040250300000000 ] - [ 0.0031901200000000, 0.0022439100000000, -0.0036563300000000 ] - [ -0.0000729400000000, -0.0004361200000000, 0.0057291600000000 ] - [ 0.0002310300000000, 0.0000821500000000, -0.0030115800000000 ] - [ -0.0005356100000000, 0.0078941300000000, 0.0128095900000000 ] - [ 0.0000904600000000, 0.0072044900000000, -0.0060861600000000 ] - [ -0.0023881300000000, -0.0047517500000000, -0.0063158600000000 ] - [ 0.0027973700000000, -0.0101544200000000, -0.0052126700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0017993200000000, 0.0011582600000000, -0.0052956800000000 ] - [ -0.0111279500000000, -0.0116815700000000, 0.0036239200000000 ] - [ 0.0068499000000000, 0.0054811600000000, 0.0044101800000000 ] - [ 0.0018321600000000, -0.0011882400000000, -0.0055217900000000 ] - [ 0.0056319200000000, 0.0028035800000000, 0.1324500600000000 ] - [ 0.0004512300000000, -0.0007528800000000, -0.0062697700000000 ] - [ -0.0007746800000000, 0.0006435000000000, -0.0023859300000000 ] - [ -0.0009422200000000, 0.0005751100000000, -0.0023983300000000 ] - [ 0.0011558500000000, 0.0004477600000000, -0.0033997600000000 ] - [ 0.0010937800000000, 0.0011578000000000, -0.0027748700000000 ] - [ -0.0005832400000000, -0.0004548600000000, 0.0152879300000000 ] - [ -0.0007763900000000, -0.0005455800000000, -0.0050948800000000 ] - [ -0.0023627800000000, -0.0011948100000000, -0.0056355500000000 ] - [ 0.0049849800000000, 0.0069991700000000, 0.0047181900000000 ] - [ -0.0100066000000000, -0.0136614400000000, 0.0021723000000000 ] - [ 0.0024444300000000, 0.0014970400000000, -0.0054580800000000 ] - [ 0.0003936700000000, -0.0005237200000000, 0.0089699100000000 ] - [ 0.0004704600000000, -0.0006461200000000, -0.0046117300000000 ] - [ -0.0022654200000000, 0.0039199200000000, -0.0239523700000000 ] - [ 0.0019918500000000, -0.0017274100000000, -0.0236645200000000 ] - [ -0.0000126400000000, 0.0007491600000000, -0.0035131500000000 ] - [ 0.0006343700000000, 0.0003975000000000, -0.0031778400000000 ] - [ 0.0003685500000000, -0.0003064000000000, 0.0110060900000000 ] - [ -0.0007507500000000, -0.0004997900000000, -0.0044556900000000 ] - [ -0.0020595200000000, 0.0034244500000000, -0.0091317900000000 ] - [ 0.0204067000000000, -0.0234705100000000, 0.0047486300000000 ] - [ -0.0215798100000000, 0.0254536100000000, 0.0031715800000000 ] - [ 0.0020037800000000, -0.0034346900000000, -0.0085455600000000 ] - [ 0.0000426500000000, -0.0007341400000000, -0.0078995800000000 ] - [ -0.0277508700000000, 0.0266125800000000, 0.0113441700000000 ] - [ 0.0255810700000000, -0.0225903300000000, 0.0099371000000000 ] - [ 0.0000919800000000, 0.0005751600000000, -0.0085404700000000 ] - [ 0.0002079200000000, 0.0012888600000000, 0.0009342900000000 ] - [ -0.0038160000000000, 0.0069813600000000, -0.0023529000000000 ] - [ 0.0028845100000000, 0.0038920100000000, -0.0269184600000000 ] - [ -0.0003160100000000, -0.0011318700000000, 0.0027103500000000 ] - [ -0.0045613000000000, -0.0025601200000000, -0.0018962800000000 ] - [ 0.0005607500000000, -0.0011682600000000, 0.0044031700000000 ] - [ -0.0018549900000000, -0.0044546700000000, 0.0009728100000000 ] - [ -0.0002047000000000, 0.0018432500000000, 0.0036610400000000 ] - [ 0.0013952400000000, 0.0020336300000000, 0.0013252700000000 ] - [ 0.0013411700000000, 0.0085576400000000, -0.0023202500000000 ] - [ 0.0037831900000000, -0.0011464000000000, -0.0035524400000000 ] - [ -0.0015714300000000, -0.0026035300000000, 0.0019687700000000 ] - [ -0.0012138300000000, -0.0073613700000000, -0.0217317800000000 ] - [ 0.0011948900000000, -0.0027700100000000, 0.0052228800000000 ] - [ 0.0035916900000000, -0.0021209700000000, -0.0013106900000000 ] - [ -0.0012246400000000, 0.0025102900000000, 0.0032529100000000 ] - [ 0.0001600800000000, 0.0011038000000000, -0.0059774800000000 ] - [ -0.0003069200000000, 0.0008841800000000, 0.0032890600000000 ] - [ -0.0024645200000000, -0.0034438400000000, 0.0032852700000000 ] - [ 0.0027513800000000, 0.0018480700000000, 0.0038586300000000 ] - [ -0.0002404100000000, 0.0000187700000000, 0.0011007900000000 ] - [ 0.0000180200000000, 0.0002357400000000, 0.0013628400000000 ] - [ 0.0038054800000000, 0.0021208300000000, -0.0157949900000000 ] - [ -0.0002051100000000, 0.0000726100000000, 0.0030973700000000 ] - [ 0.0006469700000000, 0.0074725700000000, -0.0251043000000000 ] - [ -0.0000143700000000, 0.0072048400000000, 0.0060325500000000 ] - [ -0.0011027100000000, -0.0063436100000000, 0.0026226600000000 ] - [ 0.0015661800000000, -0.0088692000000000, 0.0034528400000000 ] - [ -0.0014543200000000, 0.0037831300000000, 0.0034817100000000 ] - [ 0.0107831200000000, -0.0089566500000000, -0.0117340400000000 ] - [ -0.0042070100000000, 0.0034906500000000, -0.0052654100000000 ] - [ 0.0006834400000000, -0.0026407500000000, 0.0011543600000000 ] - [ -0.0019072400000000, -0.0079972600000000, -0.0027383300000000 ] - [ 0.0005626000000000, -0.0007577700000000, 0.0038979400000000 ] - [ -0.0035008600000000, 0.0024176700000000, -0.0009347200000000 ] - [ -0.0005543800000000, 0.0009575300000000, 0.0043336300000000 ] - [ 0.0017673700000000, 0.0028039000000000, 0.0018782000000000 ] - [ 0.0052056900000000, 0.0018091100000000, -0.0043705700000000 ] - [ -0.0009936100000000, 0.0046096300000000, -0.0042298800000000 ] - [ -0.0016463800000000, -0.0031967800000000, 0.0014138500000000 ] - [ 0.0058958700000000, -0.0066238400000000, -0.0015932600000000 ] - [ 0.0007035900000000, -0.0013518000000000, 0.0033110800000000 ] - [ -0.0081982500000000, 0.0096718300000000, -0.0108969500000000 ] - [ -0.0003943000000000, 0.0002905400000000, 0.0057294000000000 ] - [ -0.0007810400000000, -0.0000595400000000, -0.0148259100000000 ] - [ -0.0002284200000000, 0.0008245300000000, 0.0033984100000000 ] - [ 0.0003161700000000, -0.0004477300000000, 0.0016919000000000 ] - [ -0.0004080800000000, -0.0009304700000000, 0.0008309900000000 ] - [ 0.0031596900000000, 0.0017294700000000, 0.0040391500000000 ] - [ -0.0031553500000000, -0.0023604600000000, 0.0036347900000000 ] - [ 0.0000698500000000, 0.0005574000000000, -0.0057304000000000 ] - [ -0.0002322200000000, 0.0000571000000000, 0.0030121100000000 ] - [ 0.0005462100000000, 0.0064972700000000, -0.0128168900000000 ] - [ -0.0000887500000000, 0.0071969000000000, 0.0060857000000000 ] - [ 0.0023997100000000, -0.0096779400000000, 0.0063076600000000 ] - [ -0.0027907400000000, -0.0042735900000000, 0.0052288200000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0749122800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018504900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0054635000000000, 0.0006523100000000, 0.0004116200000000 ] - [ 0.0054635000000000, -0.0006523100000000, -0.0004116200000000 ] - [ 0.0007134600000000, -0.0005266400000000, 0.0005988700000000 ] - [ 0.0063746900000000, -0.0214453700000000, -0.0219574300000000 ] - [ 0.0120551500000000, -0.0196285200000000, -0.0230355500000000 ] - [ -0.0005916100000000, 0.0006866600000000, 0.0005476400000000 ] - [ 0.0063746900000000, 0.0214453700000000, 0.0219574300000000 ] - [ 0.0007134600000000, 0.0005266400000000, -0.0005988700000000 ] - [ -0.0005916100000000, -0.0006866600000000, -0.0005476400000000 ] - [ 0.0120551500000000, 0.0196285200000000, 0.0230355500000000 ] - [ -0.0073227700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0022262700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003520100000000, -0.0001417900000000, -0.0006502800000000 ] - [ 0.0003520100000000, 0.0001417900000000, 0.0006502800000000 ] - [ 0.0004994700000000, -0.0008769500000000, -0.0014940400000000 ] - [ 0.0062245300000000, -0.0189403300000000, 0.0263880700000000 ] - [ -0.0011063000000000, -0.0161360300000000, 0.0241476200000000 ] - [ -0.0006112700000000, 0.0003982400000000, -0.0013686000000000 ] - [ 0.0062245300000000, 0.0189403300000000, -0.0263880700000000 ] - [ 0.0004994700000000, 0.0008769500000000, 0.0014940400000000 ] - [ -0.0006112700000000, -0.0003982400000000, 0.0013686000000000 ] - [ -0.0011063000000000, 0.0161360300000000, -0.0241476200000000 ] - [ -0.3271614600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019311500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0096904700000000, -0.0000619400000000, -0.0015966500000000 ] - [ -0.0096904700000000, 0.0000619400000000, 0.0015966500000000 ] - [ 0.0173470400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005408000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0079663700000000, -0.0000381900000000, 0.0003940700000000 ] - [ 0.0079663700000000, 0.0000381900000000, -0.0003940700000000 ] - [ 0.0700910300000000, -0.0469086100000000, -0.0156669900000000 ] - [ 0.0002370800000000, 0.0014527100000000, -0.0014464000000000 ] - [ 0.0016676900000000, -0.0032595700000000, -0.0020186500000000 ] - [ 0.0023493700000000, -0.0036563500000000, 0.0030070900000000 ] - [ 0.0002370800000000, -0.0014527100000000, 0.0014464000000000 ] - [ 0.0700910300000000, 0.0469086100000000, 0.0156669900000000 ] - [ 0.0023493700000000, 0.0036563500000000, -0.0030070900000000 ] - [ 0.0016676900000000, 0.0032595700000000, 0.0020186500000000 ] - [ 0.0454114700000000, 0.0244287500000000, 0.0031022600000000 ] - [ 0.0013558700000000, 0.0023886700000000, -0.0009536500000000 ] - [ -0.0000951300000000, -0.0010057100000000, -0.0000380200000000 ] - [ -0.0008734100000000, -0.0004789100000000, -0.0057222500000000 ] - [ 0.0013558700000000, -0.0023886700000000, 0.0009536500000000 ] - [ 0.0454114700000000, -0.0244287500000000, -0.0031022600000000 ] - [ -0.0008734100000000, 0.0004789100000000, 0.0057222500000000 ] - [ -0.0000951300000000, 0.0010057100000000, 0.0000380200000000 ] - [ -0.0006282800000000, 0.0007315800000000, -0.0000665400000000 ] - [ -0.0131264200000000, -0.0006363600000000, 0.0027249000000000 ] - [ -0.0131264200000000, 0.0006363600000000, -0.0027249000000000 ] - [ -0.0006282800000000, -0.0007315800000000, 0.0000665400000000 ] - [ -0.0174508200000000, -0.0018563600000000, -0.0021813700000000 ] - [ -0.0002695800000000, -0.0001083300000000, 0.0000776500000000 ] - [ -0.0002695800000000, 0.0001083300000000, -0.0000776500000000 ] - [ -0.0174508200000000, 0.0018563600000000, 0.0021813700000000 ] - [ -0.0008537000000000, 0.0072911900000000, 0.0000668500000000 ] - [ -0.0048880900000000, 0.0070869800000000, 0.0006842700000000 ] - [ -0.0048880900000000, -0.0070869800000000, -0.0006842700000000 ] - [ -0.0008537000000000, -0.0072911900000000, -0.0000668500000000 ] - [ -0.0058060600000000, 0.0110032100000000, -0.0030408100000000 ] - [ -0.0001277000000000, 0.0019381900000000, -0.0011850200000000 ] - [ -0.0020087000000000, 0.0007201600000000, 0.0012332300000000 ] - [ -0.0024809900000000, 0.0019089900000000, -0.0043021100000000 ] - [ -0.0001277000000000, -0.0019381900000000, 0.0011850200000000 ] - [ -0.0058060600000000, -0.0110032100000000, 0.0030408100000000 ] - [ -0.0024809900000000, -0.0019089900000000, 0.0043021100000000 ] - [ -0.0020087000000000, -0.0007201600000000, -0.0012332300000000 ] - [ -0.0044675500000000, -0.0066092300000000, 0.0008268700000000 ] - [ 0.0011046100000000, 0.0019702900000000, -0.0011854800000000 ] - [ -0.0025468500000000, -0.0045426500000000, -0.0041044600000000 ] - [ -0.0029167300000000, -0.0058255800000000, 0.0018338500000000 ] - [ 0.0011046100000000, -0.0019702900000000, 0.0011854800000000 ] - [ -0.0044675500000000, 0.0066092300000000, -0.0008268700000000 ] - [ -0.0029167300000000, 0.0058255800000000, -0.0018338500000000 ] - [ -0.0025468500000000, 0.0045426500000000, 0.0041044600000000 ] - [ 0.0003137800000000, 0.0009271200000000, 0.0000511200000000 ] - [ 0.0062327400000000, -0.0003200100000000, -0.0009295200000000 ] - [ 0.0062327400000000, 0.0003200100000000, 0.0009295200000000 ] - [ 0.0003137800000000, -0.0009271200000000, -0.0000511200000000 ] - [ 0.0050328600000000, 0.0001176000000000, 0.0005182200000000 ] - [ 0.0005226000000000, -0.0000661900000000, -0.0000126300000000 ] - [ 0.0005226000000000, 0.0000661900000000, 0.0000126300000000 ] - [ 0.0050328600000000, -0.0001176000000000, -0.0005182200000000 ] - [ 0.0013893600000000, 0.0071496500000000, -0.0001406300000000 ] - [ 0.0195688200000000, 0.0081381100000000, -0.0028456700000000 ] - [ 0.0195688200000000, -0.0081381100000000, 0.0028456700000000 ] - [ 0.0013893600000000, -0.0071496500000000, 0.0001406300000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0782503200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021620000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014355500000000, -0.0006455800000000, -0.0003684300000000 ] - [ -0.0014355500000000, 0.0006455800000000, 0.0003684300000000 ] - [ 0.0005807000000000, -0.0006830500000000, -0.0008026400000000 ] - [ -0.0050724100000000, 0.0200720200000000, 0.0216059400000000 ] - [ -0.0132846500000000, 0.0208180300000000, 0.0227536100000000 ] - [ -0.0006997400000000, 0.0005242200000000, -0.0007549900000000 ] - [ -0.0050724100000000, -0.0200720200000000, -0.0216059400000000 ] - [ 0.0005807000000000, 0.0006830500000000, 0.0008026400000000 ] - [ -0.0006997400000000, -0.0005242200000000, 0.0007549900000000 ] - [ -0.0132846500000000, -0.0208180300000000, -0.0227536100000000 ] - [ 0.0032924500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017872300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0036547500000000, 0.0001401000000000, 0.0006453600000000 ] - [ 0.0036547500000000, -0.0001401000000000, -0.0006453600000000 ] - [ 0.0007973100000000, -0.0003166300000000, 0.0012861700000000 ] - [ -0.0049005800000000, 0.0178365900000000, -0.0265722900000000 ] - [ -0.0002287200000000, 0.0171648300000000, -0.0241779800000000 ] - [ -0.0006862600000000, 0.0007945200000000, 0.0011587400000000 ] - [ -0.0049005800000000, -0.0178365900000000, 0.0265722900000000 ] - [ 0.0007973100000000, 0.0003166300000000, -0.0012861700000000 ] - [ -0.0006862600000000, -0.0007945200000000, -0.0011587400000000 ] - [ -0.0002287200000000, -0.0171648300000000, 0.0241779800000000 ] - [ 0.3256539100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007840800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0123779100000000, 0.0000926300000000, 0.0015331100000000 ] - [ 0.0123779100000000, -0.0000926300000000, -0.0015331100000000 ] - [ -0.0199732400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021693700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0052302400000000, 0.0000381000000000, -0.0003913000000000 ] - [ -0.0052302400000000, -0.0000381000000000, 0.0003913000000000 ] - [ -0.0732330300000000, 0.0539928200000000, 0.0136982600000000 ] - [ -0.0000402000000000, 0.0018303800000000, -0.0013682300000000 ] - [ -0.0018637000000000, -0.0000374300000000, -0.0008029800000000 ] - [ -0.0025238100000000, 0.0003570900000000, -0.0058120600000000 ] - [ -0.0000402000000000, -0.0018303800000000, 0.0013682300000000 ] - [ -0.0732330300000000, -0.0539928200000000, -0.0136982600000000 ] - [ -0.0025238100000000, -0.0003570900000000, 0.0058120600000000 ] - [ -0.0018637000000000, 0.0000374300000000, 0.0008029800000000 ] - [ -0.0403946900000000, -0.0175885400000000, -0.0047221600000000 ] - [ 0.0011832800000000, 0.0020759200000000, -0.0009778900000000 ] - [ -0.0024407900000000, -0.0034616900000000, -0.0018915400000000 ] - [ -0.0016857500000000, -0.0039832800000000, 0.0037682700000000 ] - [ 0.0011832800000000, -0.0020759200000000, 0.0009778900000000 ] - [ -0.0403946900000000, 0.0175885400000000, 0.0047221600000000 ] - [ -0.0016857500000000, 0.0039832800000000, -0.0037682700000000 ] - [ -0.0024407900000000, 0.0034616900000000, 0.0018915400000000 ] - [ 0.0006277700000000, 0.0009398800000000, 0.0000605200000000 ] - [ 0.0130588700000000, 0.0022744800000000, -0.0026672400000000 ] - [ 0.0130588700000000, -0.0022744800000000, 0.0026672400000000 ] - [ 0.0006277700000000, -0.0009398800000000, -0.0000605200000000 ] - [ 0.0173447900000000, 0.0016820200000000, 0.0021295500000000 ] - [ 0.0002710100000000, -0.0000354700000000, -0.0000710000000000 ] - [ 0.0002710100000000, 0.0000354700000000, 0.0000710000000000 ] - [ 0.0173447900000000, -0.0016820200000000, -0.0021295500000000 ] - [ 0.0008505400000000, 0.0071191900000000, -0.0000608500000000 ] - [ 0.0048656900000000, 0.0073328900000000, -0.0006864500000000 ] - [ 0.0048656900000000, -0.0073328900000000, 0.0006864500000000 ] - [ 0.0008505400000000, -0.0071191900000000, 0.0000608500000000 ] - [ 0.0059736600000000, -0.0076714700000000, 0.0002258100000000 ] - [ 0.0003244100000000, 0.0013466500000000, -0.0016310200000000 ] - [ 0.0017997200000000, -0.0039898300000000, -0.0040376600000000 ] - [ 0.0022806200000000, -0.0051841300000000, 0.0014676400000000 ] - [ 0.0003244100000000, -0.0013466500000000, 0.0016310200000000 ] - [ 0.0059736600000000, 0.0076714700000000, -0.0002258100000000 ] - [ 0.0022806200000000, 0.0051841300000000, -0.0014676400000000 ] - [ 0.0017997200000000, 0.0039898300000000, 0.0040376600000000 ] - [ 0.0069716900000000, 0.0110391600000000, -0.0027471000000000 ] - [ 0.0014313100000000, 0.0024926800000000, -0.0007482400000000 ] - [ 0.0000065600000000, 0.0000709900000000, 0.0021654400000000 ] - [ 0.0003783900000000, 0.0013505200000000, -0.0037599800000000 ] - [ 0.0014313100000000, -0.0024926800000000, 0.0007482400000000 ] - [ 0.0069716900000000, -0.0110391600000000, 0.0027471000000000 ] - [ 0.0003783900000000, -0.0013505200000000, 0.0037599800000000 ] - [ 0.0000065600000000, -0.0000709900000000, -0.0021654400000000 ] - [ -0.0003135600000000, 0.0007543500000000, -0.0000503400000000 ] - [ -0.0062011500000000, 0.0019844500000000, 0.0009165500000000 ] - [ -0.0062011500000000, -0.0019844500000000, -0.0009165500000000 ] - [ -0.0003135600000000, -0.0007543500000000, 0.0000503400000000 ] - [ -0.0050101500000000, -0.0002621100000000, -0.0005032900000000 ] - [ -0.0005204900000000, -0.0000689300000000, 0.0000108400000000 ] - [ -0.0005204900000000, 0.0000689300000000, -0.0000108400000000 ] - [ -0.0050101500000000, 0.0002621100000000, 0.0005032900000000 ] - [ -0.0013854500000000, 0.0072578500000000, 0.0001364400000000 ] - [ -0.0195381400000000, 0.0059331600000000, 0.0040859100000000 ] - [ -0.0195381400000000, -0.0059331600000000, -0.0040859100000000 ] - [ -0.0013854500000000, -0.0072578500000000, -0.0001364400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019376800000000, -0.0550477500000000, -0.0052361500000000 ] - [ -0.0020074600000000, -0.0012372400000000, -0.0015835200000000 ] - [ 0.0024648300000000, -0.0095164500000000, 0.0011603000000000 ] - [ 0.0015517800000000, -0.0095150700000000, 0.0012061200000000 ] - [ 0.0000080900000000, 0.0008856900000000, -0.0035184400000000 ] - [ -0.0082299100000000, 0.0189828100000000, 0.0233342500000000 ] - [ -0.0125772500000000, 0.0212683400000000, 0.0253453800000000 ] - [ -0.0010099700000000, 0.0021622900000000, -0.0035452900000000 ] - [ 0.0096319500000000, 0.0202124400000000, 0.0236171200000000 ] - [ 0.0012892000000000, 0.0020829400000000, -0.0033147500000000 ] - [ -0.0002835000000000, 0.0009691100000000, -0.0033379000000000 ] - [ 0.0112032100000000, 0.0200986700000000, 0.0254994700000000 ] - [ -0.0020077100000000, 0.0193506900000000, 0.0003809000000000 ] - [ -0.0020090600000000, 0.0009870300000000, -0.0010393200000000 ] - [ 0.0020925200000000, 0.0073595400000000, 0.0003541000000000 ] - [ 0.0019275500000000, 0.0073617100000000, 0.0003264300000000 ] - [ 0.0012298100000000, -0.0012787800000000, 0.0006221100000000 ] - [ -0.0150521800000000, 0.0220295000000000, -0.0268452600000000 ] - [ -0.0126908600000000, 0.0205367100000000, -0.0225856000000000 ] - [ -0.0000662800000000, -0.0002093300000000, 0.0004790200000000 ] - [ 0.0161245800000000, 0.0231821700000000, -0.0264818200000000 ] - [ 0.0000639500000000, -0.0000741600000000, 0.0008240800000000 ] - [ -0.0012265300000000, -0.0014097400000000, 0.0006912800000000 ] - [ 0.0115596500000000, 0.0193794500000000, -0.0225178500000000 ] - [ 0.0009359200000000, -0.3287084700000000, 0.0403375800000000 ] - [ -0.0013615600000000, -0.0001082400000000, -0.0059171800000000 ] - [ 0.0014356200000000, -0.0286067600000000, -0.0253645100000000 ] - [ 0.0012721600000000, -0.0286383000000000, -0.0253190600000000 ] - [ -0.0013665000000000, 0.0287316600000000, -0.0003899300000000 ] - [ -0.0013630800000000, 0.0021372200000000, -0.0012447000000000 ] - [ 0.0013966600000000, 0.0123279000000000, 0.0011640100000000 ] - [ 0.0013235000000000, 0.0123194700000000, 0.0011568100000000 ] - [ -0.0622255700000000, 0.0839921000000000, 0.0169902800000000 ] - [ -0.0005638900000000, 0.0023219700000000, 0.0000523400000000 ] - [ 0.0012403900000000, -0.0009607900000000, 0.0047112600000000 ] - [ -0.0056124100000000, 0.0076165000000000, -0.0063581700000000 ] - [ 0.0007651700000000, -0.0009569300000000, 0.0028694900000000 ] - [ 0.0584186800000000, 0.0778752400000000, 0.0189921300000000 ] - [ 0.0053989300000000, 0.0109110300000000, -0.0035536200000000 ] - [ -0.0014545400000000, 0.0023307400000000, 0.0075432900000000 ] - [ 0.0135729200000000, 0.0404403100000000, 0.0031995300000000 ] - [ 0.0017229200000000, 0.0028598300000000, 0.0004167200000000 ] - [ -0.0040546900000000, -0.0006823500000000, 0.0057337500000000 ] - [ 0.0025826800000000, 0.0051380800000000, -0.0061432000000000 ] - [ 0.0008166300000000, -0.0016052600000000, 0.0023446000000000 ] - [ -0.0092080000000000, 0.0347076400000000, 0.0049372200000000 ] - [ -0.0051202900000000, 0.0096199300000000, -0.0042130100000000 ] - [ 0.0015196300000000, 0.0037999100000000, 0.0076592900000000 ] - [ -0.0000437800000000, 0.0017663100000000, 0.0003701500000000 ] - [ -0.0003480000000000, 0.0074015900000000, 0.0049700300000000 ] - [ 0.0003175900000000, 0.0056838200000000, 0.0050259100000000 ] - [ 0.0000439300000000, 0.0000864300000000, 0.0003648600000000 ] - [ 0.0008169200000000, 0.0046215300000000, -0.0089244900000000 ] - [ 0.0000632100000000, 0.0006665200000000, 0.0011925900000000 ] - [ -0.0000644700000000, 0.0008049000000000, 0.0011975400000000 ] - [ -0.0008588200000000, 0.0047201600000000, -0.0089968400000000 ] - [ 0.0001492400000000, 0.0054484900000000, 0.0008705700000000 ] - [ -0.0004279700000000, 0.0001886300000000, -0.0012485900000000 ] - [ 0.0004266400000000, -0.0142207400000000, -0.0012591300000000 ] - [ -0.0001490700000000, -0.0089605100000000, 0.0008699200000000 ] - [ 0.0071146500000000, -0.0123708200000000, -0.0020624700000000 ] - [ 0.0004101800000000, 0.0011300600000000, -0.0008646500000000 ] - [ 0.0020894200000000, -0.0055538900000000, -0.0048131300000000 ] - [ 0.0038134900000000, -0.0087684100000000, 0.0035488600000000 ] - [ -0.0002032500000000, -0.0021410600000000, 0.0019538000000000 ] - [ -0.0069274400000000, -0.0156602200000000, 0.0007589300000000 ] - [ -0.0040089100000000, -0.0055020000000000, 0.0063714200000000 ] - [ -0.0022998800000000, -0.0022843800000000, -0.0019803200000000 ] - [ -0.0043132300000000, -0.0125987500000000, -0.0011995400000000 ] - [ 0.0011213100000000, 0.0017166900000000, -0.0003771800000000 ] - [ -0.0025126200000000, -0.0060098300000000, -0.0048676200000000 ] - [ -0.0036739600000000, -0.0087521500000000, 0.0035947300000000 ] - [ 0.0014207000000000, -0.0027442700000000, 0.0015511300000000 ] - [ 0.0068787400000000, -0.0170869800000000, 0.0007337900000000 ] - [ 0.0011340800000000, -0.0043008800000000, 0.0055227000000000 ] - [ -0.0000301000000000, -0.0015495200000000, -0.0029340300000000 ] - [ 0.0000595000000000, -0.0005103200000000, 0.0005765000000000 ] - [ 0.0004837000000000, -0.0102425700000000, -0.0043615000000000 ] - [ -0.0004786800000000, -0.0119265100000000, -0.0043829200000000 ] - [ -0.0000597500000000, -0.0021840500000000, 0.0005810400000000 ] - [ 0.0003909700000000, -0.0119231500000000, 0.0031717300000000 ] - [ 0.0000835900000000, -0.0005150500000000, 0.0001635500000000 ] - [ -0.0000839300000000, -0.0003690700000000, 0.0001599100000000 ] - [ -0.0003894700000000, -0.0117792900000000, 0.0031995500000000 ] - [ -0.0003293400000000, 0.0109211800000000, 0.0067524400000000 ] - [ -0.0005490000000000, 0.0375823500000000, -0.0177244400000000 ] - [ 0.0004849100000000, 0.0232939300000000, -0.0176783600000000 ] - [ 0.0003288800000000, -0.0035011400000000, 0.0067339600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020041800000000, -0.0065878700000000, -0.0193345300000000 ] - [ -0.0020019200000000, 0.0002574000000000, 0.0096212900000000 ] - [ -0.0002935200000000, 0.0004984600000000, 0.0032557900000000 ] - [ 0.0042921900000000, 0.0005128400000000, 0.0032864400000000 ] - [ 0.0022143500000000, -0.0047659800000000, 0.0090250300000000 ] - [ -0.0046756300000000, 0.0108264100000000, -0.0048504300000000 ] - [ -0.0055957100000000, 0.0117805300000000, -0.0032779600000000 ] - [ 0.0000873300000000, -0.0036252800000000, 0.0084437600000000 ] - [ 0.0059845100000000, 0.0120393300000000, -0.0046888700000000 ] - [ -0.0009085300000000, -0.0035445900000000, 0.0092362400000000 ] - [ -0.0013926100000000, -0.0048470000000000, 0.0086388600000000 ] - [ 0.0043248100000000, 0.0106260700000000, -0.0030174200000000 ] - [ -0.0020059000000000, -0.0008218700000000, -0.0123488900000000 ] - [ -0.0020031300000000, 0.0000125100000000, 0.0073315400000000 ] - [ 0.0018460300000000, -0.0009247900000000, 0.0024843100000000 ] - [ 0.0021651200000000, -0.0009304500000000, 0.0025020500000000 ] - [ -0.0004183200000000, 0.0032472100000000, 0.0078079200000000 ] - [ 0.0182280300000000, -0.0216612900000000, -0.0115156700000000 ] - [ 0.0178329300000000, -0.0200816200000000, -0.0099548100000000 ] - [ -0.0023366000000000, 0.0046527700000000, 0.0084240700000000 ] - [ -0.0170562200000000, -0.0206012900000000, -0.0113992400000000 ] - [ 0.0017146100000000, 0.0044243100000000, 0.0080094400000000 ] - [ 0.0010443700000000, 0.0034887600000000, 0.0086412000000000 ] - [ -0.0190119200000000, -0.0211552200000000, -0.0097017700000000 ] - [ -0.0011613900000000, 0.0404226100000000, -0.2865321100000000 ] - [ -0.0013629600000000, -0.0059207600000000, 0.0239222000000000 ] - [ -0.0002223700000000, 0.0253555700000000, 0.0774037300000000 ] - [ 0.0029077500000000, 0.0253261300000000, 0.0770233600000000 ] - [ -0.0013503000000000, -0.0003917600000000, -0.0103460100000000 ] - [ -0.0013641500000000, -0.0012423000000000, 0.0090131400000000 ] - [ 0.0017567900000000, -0.0011459500000000, 0.0006612400000000 ] - [ 0.0009713000000000, -0.0011744400000000, 0.0006938800000000 ] - [ -0.0203841800000000, 0.0227020000000000, 0.0238274900000000 ] - [ 0.0012238700000000, 0.0009755600000000, -0.0073780300000000 ] - [ -0.0085186900000000, 0.0063992700000000, -0.0127355200000000 ] - [ 0.0064618000000000, -0.0114421200000000, -0.0079087400000000 ] - [ -0.0010186300000000, -0.0022917600000000, -0.0045607000000000 ] - [ 0.0211690800000000, 0.0200230900000000, 0.0275259800000000 ] - [ -0.0066850600000000, -0.0081911800000000, -0.0051310400000000 ] - [ 0.0083229100000000, 0.0096468000000000, -0.0099122800000000 ] - [ -0.0017263800000000, 0.0013792800000000, 0.0179105500000000 ] - [ 0.0002592200000000, 0.0016518100000000, -0.0069179600000000 ] - [ 0.0085857300000000, 0.0041994800000000, -0.0114610700000000 ] - [ -0.0076350300000000, -0.0094138300000000, -0.0063318900000000 ] - [ 0.0022642500000000, -0.0028027400000000, -0.0049857400000000 ] - [ 0.0034515400000000, -0.0025361800000000, 0.0199552600000000 ] - [ 0.0051263700000000, -0.0049719900000000, -0.0043847500000000 ] - [ -0.0111007100000000, 0.0086222800000000, -0.0095154000000000 ] - [ 0.0002040700000000, 0.0005756000000000, -0.0051780900000000 ] - [ -0.0000658200000000, 0.0000784700000000, 0.0060348600000000 ] - [ 0.0000508700000000, -0.0016109100000000, 0.0060815700000000 ] - [ -0.0002062500000000, -0.0011043000000000, -0.0051772300000000 ] - [ 0.0003263100000000, -0.0008662800000000, 0.0033298400000000 ] - [ -0.0003038700000000, 0.0003983700000000, -0.0053525900000000 ] - [ 0.0003051300000000, 0.0005451500000000, -0.0053506000000000 ] - [ -0.0003214500000000, -0.0007516300000000, 0.0033041000000000 ] - [ -0.0000512000000000, 0.0085530400000000, -0.0050201900000000 ] - [ -0.0001164400000000, 0.0054195800000000, 0.0048701800000000 ] - [ 0.0001145900000000, -0.0089866000000000, 0.0048771500000000 ] - [ 0.0000512700000000, -0.0058634600000000, -0.0050397700000000 ] - [ -0.0008487000000000, 0.0030769400000000, 0.0056970800000000 ] - [ 0.0007885200000000, 0.0005094700000000, -0.0060026700000000 ] - [ 0.0004374800000000, -0.0027776400000000, -0.0026792200000000 ] - [ -0.0010037500000000, 0.0003556500000000, -0.0027120800000000 ] - [ -0.0005864500000000, -0.0027675400000000, -0.0031909000000000 ] - [ 0.0010546200000000, -0.0002126300000000, 0.0085097800000000 ] - [ 0.0007804500000000, 0.0035875500000000, 0.0001492300000000 ] - [ -0.0006361900000000, 0.0005077700000000, 0.0001378200000000 ] - [ 0.0016103100000000, 0.0037936100000000, 0.0057733600000000 ] - [ 0.0007479200000000, 0.0013027800000000, -0.0053751100000000 ] - [ -0.0020247100000000, -0.0034734700000000, -0.0018457000000000 ] - [ -0.0003456300000000, 0.0002259900000000, -0.0029126600000000 ] - [ 0.0017782200000000, -0.0031572700000000, -0.0034468900000000 ] - [ 0.0008954100000000, -0.0006474700000000, 0.0076991000000000 ] - [ -0.0021684100000000, 0.0046542100000000, -0.0009521500000000 ] - [ -0.0005089400000000, 0.0009969800000000, 0.0000665700000000 ] - [ 0.0003149500000000, 0.0023197400000000, -0.0036544400000000 ] - [ -0.0001668000000000, -0.0020936700000000, 0.0028845200000000 ] - [ 0.0001702600000000, -0.0037683700000000, 0.0029046800000000 ] - [ -0.0003157600000000, 0.0006327400000000, -0.0036614400000000 ] - [ 0.0005664700000000, 0.0081222200000000, 0.0036814900000000 ] - [ -0.0002821100000000, -0.0016762900000000, -0.0031818300000000 ] - [ 0.0002831900000000, -0.0015493700000000, -0.0031749500000000 ] - [ -0.0005584400000000, 0.0082572100000000, 0.0036655800000000 ] - [ 0.0005786400000000, 0.0028971700000000, -0.0218215200000000 ] - [ 0.0007906900000000, -0.0272361900000000, 0.0724939400000000 ] - [ -0.0007649200000000, -0.0447855600000000, 0.0789180300000000 ] - [ -0.0005743400000000, -0.0114798000000000, -0.0218028100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0256309000000000, -0.0163256700000000, -0.0039730100000000 ] - [ -0.0021318900000000, -0.0002131500000000, 0.0005521400000000 ] - [ 0.0019002500000000, -0.0037613700000000, 0.0033655000000000 ] - [ 0.0021481200000000, -0.0022993800000000, -0.0012881200000000 ] - [ 0.0002854400000000, -0.0001765000000000, -0.0002143400000000 ] - [ -0.0005618600000000, 0.0042299300000000, 0.0038189100000000 ] - [ 0.0085609300000000, 0.0007191200000000, 0.0031664700000000 ] - [ -0.0003881900000000, -0.0000273200000000, -0.0003271100000000 ] - [ -0.0069721300000000, -0.0012864600000000, -0.0045811900000000 ] - [ 0.0003206500000000, 0.0000914700000000, 0.0005638100000000 ] - [ -0.0003225800000000, -0.0001806000000000, 0.0002147500000000 ] - [ 0.0003602000000000, 0.0022108000000000, 0.0018622500000000 ] - [ 0.0000919200000000, 0.0020823800000000, -0.0001176000000000 ] - [ -0.0019228000000000, 0.0002357200000000, 0.0004031000000000 ] - [ 0.0023439000000000, 0.0010503300000000, -0.0001675900000000 ] - [ 0.0023676600000000, 0.0007225600000000, 0.0000539500000000 ] - [ 0.0012488500000000, -0.0010481200000000, 0.0014472200000000 ] - [ 0.0108152900000000, 0.0027622000000000, -0.0107728700000000 ] - [ -0.0026090700000000, 0.0044360500000000, -0.0042230400000000 ] - [ -0.0009816500000000, 0.0011853300000000, 0.0006725000000000 ] - [ 0.0032407600000000, 0.0024612000000000, -0.0018933300000000 ] - [ 0.0009541300000000, 0.0011237600000000, 0.0005693900000000 ] - [ -0.0011030400000000, -0.0009622100000000, 0.0005632600000000 ] - [ -0.0051192800000000, -0.0044150100000000, 0.0035136600000000 ] - [ 0.0716287100000000, -0.0623066300000000, -0.0212711300000000 ] - [ -0.0012093000000000, -0.0006688500000000, 0.0011206800000000 ] - [ 0.0038068600000000, -0.0055217800000000, -0.0065710500000000 ] - [ 0.0031188300000000, 0.0013421300000000, 0.0084164400000000 ] - [ -0.0072561400000000, 0.0070328600000000, -0.0009534600000000 ] - [ -0.0015762800000000, 0.0003035900000000, 0.0006848600000000 ] - [ -0.0010433800000000, 0.0039214800000000, 0.0008964000000000 ] - [ -0.0005672200000000, 0.0022024900000000, -0.0005374000000000 ] - [ -0.1257252700000000, 0.1083078100000000, 0.0480199500000000 ] - [ -0.0002164600000000, 0.0020379500000000, -0.0016315400000000 ] - [ 0.0002085300000000, -0.0013995400000000, -0.0002731500000000 ] - [ 0.0002105500000000, -0.0022239600000000, -0.0029372000000000 ] - [ -0.0001187900000000, -0.0017663000000000, 0.0011140700000000 ] - [ -0.0151559900000000, -0.0062309200000000, 0.0017906000000000 ] - [ 0.0020971800000000, 0.0027759500000000, 0.0017617900000000 ] - [ 0.0012165800000000, 0.0027283500000000, 0.0004276600000000 ] - [ 0.0256003600000000, 0.0061278100000000, -0.0019519600000000 ] - [ 0.0014517200000000, 0.0023852900000000, -0.0012314300000000 ] - [ -0.0025123900000000, -0.0018338800000000, 0.0000469300000000 ] - [ -0.0020894200000000, -0.0024106100000000, -0.0018161300000000 ] - [ 0.0015091600000000, -0.0022857600000000, 0.0006944000000000 ] - [ 0.0279745400000000, -0.0157695700000000, 0.0015072300000000 ] - [ -0.0038493100000000, 0.0048233000000000, -0.0018942100000000 ] - [ -0.0033656600000000, 0.0042185500000000, 0.0012380900000000 ] - [ 0.0002294800000000, 0.0010208900000000, -0.0007283200000000 ] - [ 0.0081586600000000, 0.0018713000000000, 0.0062430500000000 ] - [ 0.0013701300000000, 0.0016241500000000, 0.0009594500000000 ] - [ 0.0001091900000000, -0.0005842100000000, -0.0000856800000000 ] - [ 0.0183319700000000, -0.0008236900000000, -0.0118293400000000 ] - [ 0.0000819500000000, 0.0000941300000000, -0.0001016700000000 ] - [ 0.0001164900000000, 0.0004614700000000, -0.0004942800000000 ] - [ 0.0007957100000000, 0.0013802300000000, -0.0011701800000000 ] - [ 0.0003087800000000, 0.0066266900000000, -0.0007522900000000 ] - [ 0.0005650200000000, 0.0058532400000000, 0.0005070600000000 ] - [ 0.0018047200000000, -0.0093464300000000, -0.0001492600000000 ] - [ 0.0002413200000000, -0.0072860000000000, 0.0000687400000000 ] - [ 0.0020105900000000, -0.0020213600000000, -0.0012063300000000 ] - [ 0.0003390600000000, 0.0013091800000000, -0.0017166700000000 ] - [ 0.0018239300000000, -0.0045541800000000, -0.0055812100000000 ] - [ 0.0018381200000000, -0.0047172700000000, 0.0013824100000000 ] - [ 0.0001573500000000, -0.0016081500000000, 0.0011823500000000 ] - [ 0.0016834900000000, -0.0007582800000000, 0.0016778800000000 ] - [ -0.0007468500000000, 0.0003896300000000, 0.0019312100000000 ] - [ -0.0004097900000000, 0.0008788000000000, 0.0011612100000000 ] - [ 0.0008700000000000, -0.0007423900000000, -0.0011572400000000 ] - [ 0.0011421400000000, 0.0019922000000000, -0.0012053900000000 ] - [ -0.0006278800000000, -0.0022746200000000, -0.0009842100000000 ] - [ -0.0007921900000000, -0.0018374000000000, -0.0011977500000000 ] - [ 0.0012955200000000, -0.0024143700000000, 0.0005550100000000 ] - [ 0.0027739900000000, -0.0146212500000000, 0.0030881700000000 ] - [ -0.0002625100000000, 0.0005988800000000, 0.0016980700000000 ] - [ -0.0005262400000000, 0.0011810900000000, 0.0003579200000000 ] - [ -0.0000585900000000, 0.0006944000000000, -0.0000830000000000 ] - [ -0.0003503600000000, -0.0006011100000000, -0.0001064900000000 ] - [ -0.0020994500000000, -0.0005010800000000, 0.0011575100000000 ] - [ -0.0001648000000000, -0.0008279400000000, -0.0001347500000000 ] - [ -0.0002686400000000, -0.0017092800000000, 0.0002953200000000 ] - [ -0.0000565800000000, -0.0003486600000000, -0.0001742700000000 ] - [ -0.0002576300000000, -0.0000611400000000, -0.0002686200000000 ] - [ -0.0022444100000000, -0.0002215700000000, -0.0002547500000000 ] - [ -0.0004428300000000, 0.0080911600000000, 0.0003817300000000 ] - [ 0.0018019100000000, 0.0069433100000000, -0.0221791500000000 ] - [ 0.0005587400000000, -0.0137851200000000, 0.0114922200000000 ] - [ -0.0001316200000000, -0.0077701100000000, -0.0024376400000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0216697100000000, 0.0164150700000000, 0.0039765200000000 ] - [ -0.0018785300000000, 0.0002142800000000, -0.0005495400000000 ] - [ 0.0020940700000000, 0.0037574600000000, -0.0033931900000000 ] - [ 0.0018549300000000, 0.0023022000000000, 0.0013120100000000 ] - [ 0.0010109100000000, -0.0010174300000000, 0.0000046400000000 ] - [ 0.0018600700000000, -0.0053969400000000, -0.0040062800000000 ] - [ -0.0098703200000000, 0.0006247400000000, -0.0032220400000000 ] - [ -0.0009104100000000, 0.0012181400000000, 0.0001168900000000 ] - [ 0.0083114300000000, 0.0024270400000000, 0.0047498000000000 ] - [ 0.0009773700000000, 0.0011000000000000, -0.0003567800000000 ] - [ -0.0009714900000000, -0.0010085500000000, -0.0000100700000000 ] - [ -0.0016691200000000, -0.0033875200000000, -0.0016523100000000 ] - [ -0.0040930200000000, -0.0020445800000000, 0.0001104300000000 ] - [ -0.0020895600000000, -0.0002350100000000, -0.0004034400000000 ] - [ 0.0016690600000000, -0.0010379500000000, 0.0001790800000000 ] - [ 0.0016466300000000, -0.0007129900000000, -0.0000588000000000 ] - [ 0.0000462200000000, -0.0001471700000000, -0.0016417600000000 ] - [ -0.0096321000000000, -0.0039062100000000, 0.0104515800000000 ] - [ 0.0013231500000000, -0.0032115200000000, 0.0039925700000000 ] - [ -0.0003154800000000, 0.0000154200000000, -0.0008734000000000 ] - [ -0.0019596600000000, -0.0012477500000000, 0.0020973500000000 ] - [ 0.0003414200000000, 0.0000787000000000, -0.0003646100000000 ] - [ -0.0001909500000000, -0.0002345400000000, -0.0003540200000000 ] - [ 0.0038670000000000, 0.0031771100000000, -0.0032800000000000 ] - [ -0.0716970500000000, 0.0583283300000000, 0.0202916000000000 ] - [ -0.0014983400000000, 0.0006601500000000, -0.0011186600000000 ] - [ -0.0010537900000000, 0.0054875600000000, 0.0065737100000000 ] - [ -0.0004020000000000, -0.0013555800000000, -0.0084146100000000 ] - [ 0.0045119000000000, -0.0070113000000000, 0.0009485600000000 ] - [ -0.0011370700000000, -0.0002980100000000, -0.0006889800000000 ] - [ 0.0037309100000000, -0.0039003700000000, -0.0008899600000000 ] - [ 0.0032512100000000, -0.0021794900000000, 0.0005372700000000 ] - [ 0.1232887600000000, -0.1013259400000000, -0.0499488500000000 ] - [ 0.0004009400000000, 0.0012582900000000, -0.0011854800000000 ] - [ -0.0004091000000000, -0.0018846100000000, -0.0025439300000000 ] - [ -0.0004079600000000, -0.0010643100000000, 0.0001110400000000 ] - [ 0.0002980200000000, -0.0015351900000000, 0.0017012000000000 ] - [ 0.0152118600000000, 0.0030142200000000, 0.0010510400000000 ] - [ -0.0023102700000000, 0.0005110200000000, 0.0010617400000000 ] - [ -0.0014049000000000, 0.0005687400000000, 0.0023872200000000 ] - [ -0.0227729000000000, -0.0016066100000000, -0.0000026700000000 ] - [ 0.0010906900000000, 0.0020965900000000, -0.0006989200000000 ] - [ -0.0000256000000000, -0.0026370000000000, -0.0019748800000000 ] - [ -0.0004426000000000, -0.0020619500000000, -0.0001225000000000 ] - [ 0.0010179800000000, -0.0021811100000000, 0.0012391500000000 ] - [ -0.0252696800000000, 0.0112242600000000, 0.0004282200000000 ] - [ 0.0013167400000000, -0.0003311200000000, 0.0037825300000000 ] - [ 0.0008283200000000, 0.0002676700000000, 0.0007002800000000 ] - [ -0.0002247800000000, 0.0006670600000000, 0.0007305200000000 ] - [ -0.0081850400000000, -0.0001616000000000, -0.0063376400000000 ] - [ -0.0013692700000000, -0.0033295300000000, -0.0009260700000000 ] - [ -0.0001099900000000, -0.0011061300000000, 0.0000791000000000 ] - [ -0.0184901000000000, 0.0007305600000000, 0.0120441400000000 ] - [ -0.0000794300000000, -0.0002258400000000, 0.0000966100000000 ] - [ -0.0001153500000000, -0.0003273600000000, 0.0004985000000000 ] - [ -0.0007943600000000, -0.0012673000000000, 0.0011423900000000 ] - [ -0.0003070500000000, 0.0077687700000000, 0.0007481100000000 ] - [ -0.0005624700000000, 0.0085441000000000, -0.0005076600000000 ] - [ -0.0017797800000000, -0.0050702800000000, 0.0001522200000000 ] - [ -0.0002385400000000, -0.0071266700000000, -0.0000664100000000 ] - [ -0.0018188700000000, 0.0053005500000000, -0.0016122100000000 ] - [ -0.0001470700000000, 0.0019738100000000, -0.0011020100000000 ] - [ -0.0020078500000000, 0.0012464200000000, 0.0027460200000000 ] - [ -0.0019935400000000, 0.0013740800000000, -0.0041598700000000 ] - [ 0.0000247400000000, -0.0016874300000000, 0.0016352300000000 ] - [ -0.0014950200000000, -0.0025178600000000, 0.0011373800000000 ] - [ 0.0005603500000000, 0.0028951000000000, 0.0008908700000000 ] - [ 0.0002145100000000, 0.0023993900000000, 0.0016576600000000 ] - [ 0.0016674700000000, 0.0052022500000000, -0.0007744700000000 ] - [ 0.0013957300000000, 0.0024791300000000, -0.0007255000000000 ] - [ -0.0019007800000000, -0.0021820000000000, -0.0009449900000000 ] - [ -0.0017381200000000, -0.0026208000000000, -0.0007388500000000 ] - [ 0.0012369600000000, -0.0020555700000000, 0.0013780400000000 ] - [ -0.0001719200000000, 0.0101298500000000, -0.0011550300000000 ] - [ -0.0022657300000000, 0.0038597400000000, 0.0002376000000000 ] - [ -0.0020096600000000, 0.0032867300000000, 0.0015711000000000 ] - [ 0.0000572200000000, 0.0009891100000000, 0.0000801200000000 ] - [ 0.0003488600000000, 0.0022717400000000, 0.0001080900000000 ] - [ 0.0020651000000000, -0.0012138600000000, -0.0011768100000000 ] - [ 0.0001612500000000, -0.0008570200000000, 0.0001358300000000 ] - [ 0.0002662000000000, 0.0015536500000000, -0.0002958800000000 ] - [ 0.0000566300000000, 0.0002090300000000, 0.0001750500000000 ] - [ 0.0002536000000000, 0.0001986000000000, 0.0002690500000000 ] - [ 0.0022180400000000, 0.0003462400000000, 0.0002745700000000 ] - [ 0.0004355100000000, 0.0063185500000000, -0.0003793200000000 ] - [ -0.0018907200000000, 0.0075021900000000, 0.0220683100000000 ] - [ -0.0006027100000000, -0.0006449600000000, -0.0114320600000000 ] - [ 0.0001285700000000, -0.0066386200000000, 0.0024295700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018736900000000, 0.0099158600000000, 0.0013936200000000 ] - [ -0.0019196500000000, 0.0003529800000000, -0.0005351900000000 ] - [ 0.0022217100000000, 0.0033493500000000, 0.0005525300000000 ] - [ 0.0021138200000000, 0.0022161400000000, -0.0012065000000000 ] - [ 0.0008811700000000, -0.0019149700000000, 0.0002479800000000 ] - [ 0.0019029600000000, -0.0077324600000000, -0.0054169900000000 ] - [ -0.0032393200000000, 0.0209962500000000, 0.0053945100000000 ] - [ -0.0007385600000000, 0.0016912900000000, 0.0004143200000000 ] - [ -0.0007923300000000, 0.0043999700000000, 0.0010267800000000 ] - [ 0.0008386600000000, 0.0015886300000000, -0.0003786400000000 ] - [ -0.0008199400000000, -0.0019397200000000, 0.0002932600000000 ] - [ -0.0034711800000000, -0.0083084100000000, -0.0059671200000000 ] - [ -0.0049511700000000, -0.0091772400000000, 0.0018099600000000 ] - [ -0.0020653300000000, -0.0003550200000000, -0.0006694700000000 ] - [ 0.0012104900000000, -0.0033413400000000, -0.0021685900000000 ] - [ 0.0014238000000000, -0.0021550300000000, 0.0007743100000000 ] - [ 0.0000503900000000, 0.0009819500000000, -0.0022330400000000 ] - [ 0.0004179400000000, 0.0070558000000000, 0.0101006300000000 ] - [ 0.0009368300000000, -0.0063355900000000, 0.0050242500000000 ] - [ -0.0005506700000000, -0.0003564000000000, -0.0010937700000000 ] - [ -0.0020463200000000, -0.0073274100000000, 0.0064442700000000 ] - [ 0.0005894700000000, -0.0003550500000000, -0.0007873100000000 ] - [ -0.0004486000000000, 0.0005642200000000, -0.0005858500000000 ] - [ -0.0009760600000000, 0.0045003100000000, 0.0008595700000000 ] - [ -0.0497694400000000, 0.0795514900000000, 0.0208493200000000 ] - [ -0.0015525800000000, 0.0006823300000000, -0.0006636200000000 ] - [ -0.0006304100000000, 0.0092385500000000, 0.0098109000000000 ] - [ -0.0002469900000000, 0.0006634700000000, -0.0080468900000000 ] - [ 0.0079972300000000, -0.0140289400000000, 0.0014328500000000 ] - [ -0.0010690200000000, -0.0004974500000000, -0.0011342000000000 ] - [ 0.0049206000000000, -0.0071419200000000, -0.0019805100000000 ] - [ 0.0037146600000000, -0.0039018000000000, 0.0011434200000000 ] - [ 0.1032091000000000, -0.1635461200000000, -0.0488867200000000 ] - [ 0.0004693400000000, 0.0010552200000000, -0.0012104500000000 ] - [ -0.0006636300000000, -0.0015417400000000, -0.0035197400000000 ] - [ 0.0001547400000000, -0.0015341400000000, 0.0005459300000000 ] - [ 0.0001952500000000, -0.0014883400000000, 0.0016333500000000 ] - [ 0.0046721800000000, 0.0265639600000000, 0.0087764600000000 ] - [ -0.0012150000000000, -0.0009458200000000, 0.0016049300000000 ] - [ -0.0011591600000000, 0.0000934900000000, 0.0026219000000000 ] - [ -0.0030418200000000, -0.0090161600000000, -0.0027182800000000 ] - [ 0.0011110400000000, 0.0019623000000000, -0.0006931700000000 ] - [ -0.0002525500000000, -0.0025977600000000, -0.0029457000000000 ] - [ -0.0010354700000000, -0.0024834800000000, 0.0009646100000000 ] - [ 0.0011470400000000, -0.0021215400000000, 0.0011686900000000 ] - [ -0.0236287300000000, 0.0181378400000000, 0.0011895800000000 ] - [ 0.0005694100000000, -0.0032293900000000, 0.0044189000000000 ] - [ 0.0006150700000000, -0.0008290000000000, 0.0001288200000000 ] - [ -0.0002640400000000, 0.0001288600000000, 0.0002729300000000 ] - [ -0.0030662600000000, -0.0031220300000000, -0.0004920600000000 ] - [ 0.0000703200000000, -0.0014299800000000, -0.0029035500000000 ] - [ -0.0000096200000000, -0.0008444200000000, 0.0005246400000000 ] - [ -0.0056686100000000, -0.0074622900000000, 0.0005253900000000 ] - [ -0.0001316800000000, -0.0006220100000000, 0.0004033600000000 ] - [ -0.0000419100000000, 0.0001670700000000, -0.0000614800000000 ] - [ 0.0002988200000000, -0.0000386000000000, 0.0029727100000000 ] - [ -0.0004741500000000, 0.0083848000000000, 0.0013858500000000 ] - [ -0.0005539300000000, 0.0100803400000000, -0.0012713500000000 ] - [ -0.0033192600000000, -0.0034142300000000, 0.0006705900000000 ] - [ -0.0002844300000000, -0.0070648700000000, -0.0002054700000000 ] - [ -0.0035857400000000, 0.0087545200000000, -0.0014237200000000 ] - [ -0.0002504000000000, 0.0022112300000000, -0.0010128200000000 ] - [ -0.0031309600000000, 0.0033082900000000, 0.0059567500000000 ] - [ -0.0029678300000000, 0.0032752100000000, -0.0057766800000000 ] - [ 0.0000390900000000, -0.0017702100000000, 0.0017521100000000 ] - [ -0.0008103100000000, -0.0019991600000000, 0.0007486800000000 ] - [ 0.0011732800000000, 0.0045713900000000, 0.0002436100000000 ] - [ 0.0006767600000000, 0.0034384800000000, 0.0021815400000000 ] - [ 0.0026533100000000, 0.0090629600000000, -0.0008437300000000 ] - [ 0.0014312700000000, 0.0027340800000000, -0.0006171700000000 ] - [ -0.0015294200000000, -0.0023920400000000, -0.0002257500000000 ] - [ -0.0012609800000000, -0.0024439300000000, -0.0012114500000000 ] - [ 0.0012123200000000, -0.0021155400000000, 0.0015168700000000 ] - [ -0.0096879600000000, 0.0220881500000000, -0.0040837300000000 ] - [ -0.0025683000000000, 0.0052674700000000, -0.0001018800000000 ] - [ -0.0022352700000000, 0.0040107100000000, 0.0018769700000000 ] - [ -0.0000644400000000, 0.0017128200000000, 0.0007109000000000 ] - [ -0.0000615100000000, 0.0048487100000000, 0.0002140700000000 ] - [ 0.0059051700000000, 0.0060416200000000, 0.0038237400000000 ] - [ 0.0002334000000000, -0.0009308700000000, 0.0000398000000000 ] - [ 0.0000300800000000, 0.0046713400000000, -0.0005640500000000 ] - [ -0.0000077300000000, 0.0005976000000000, 0.0000645400000000 ] - [ 0.0003594800000000, -0.0001003600000000, 0.0007643000000000 ] - [ 0.0034817800000000, 0.0023026300000000, -0.0033711900000000 ] - [ 0.0004361900000000, 0.0058371800000000, -0.0011521200000000 ] - [ -0.0032973500000000, -0.0016437300000000, 0.0156497600000000 ] - [ -0.0060178800000000, -0.0003981700000000, -0.0166586000000000 ] - [ 0.0000833700000000, -0.0070621900000000, 0.0018938000000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0022770800000000, -0.0100270000000000, -0.0013875600000000 ] - [ -0.0020847200000000, -0.0003526400000000, 0.0005318400000000 ] - [ 0.0017786200000000, -0.0033649900000000, -0.0005385700000000 ] - [ 0.0018919000000000, -0.0022328600000000, 0.0011889900000000 ] - [ 0.0004210400000000, 0.0007128100000000, -0.0004636400000000 ] - [ -0.0006105800000000, 0.0065296700000000, 0.0052426600000000 ] - [ 0.0015031900000000, -0.0191121300000000, -0.0046370800000000 ] - [ -0.0005640200000000, -0.0004918900000000, -0.0006280300000000 ] - [ 0.0020933800000000, -0.0031501200000000, -0.0008003700000000 ] - [ 0.0004657200000000, -0.0003889000000000, 0.0005766100000000 ] - [ -0.0004798800000000, 0.0007393300000000, -0.0000945500000000 ] - [ 0.0021944000000000, 0.0071187000000000, 0.0062246200000000 ] - [ 0.0009279500000000, 0.0091657700000000, -0.0018004900000000 ] - [ -0.0019412900000000, 0.0003543200000000, 0.0006612200000000 ] - [ 0.0027904500000000, 0.0033362100000000, 0.0021543600000000 ] - [ 0.0025810300000000, 0.0021619700000000, -0.0007639400000000 ] - [ 0.0012523700000000, -0.0021542500000000, 0.0020242800000000 ] - [ 0.0007965500000000, -0.0080062500000000, -0.0106531900000000 ] - [ -0.0022416700000000, 0.0075190600000000, -0.0052467700000000 ] - [ -0.0007517600000000, 0.0015404600000000, 0.0008870800000000 ] - [ 0.0033593000000000, 0.0085065100000000, -0.0062693500000000 ] - [ 0.0007126000000000, 0.0015403100000000, 0.0009891000000000 ] - [ -0.0008569200000000, -0.0017433900000000, 0.0007921200000000 ] - [ -0.0003293900000000, -0.0056403100000000, -0.0006625400000000 ] - [ 0.0511484300000000, -0.0823007100000000, -0.0218906700000000 ] - [ -0.0011580200000000, -0.0006848600000000, 0.0006495400000000 ] - [ 0.0033673700000000, -0.0092871800000000, -0.0098150500000000 ] - [ 0.0029570100000000, -0.0007074000000000, 0.0079893400000000 ] - [ -0.0106588200000000, 0.0140058200000000, -0.0014296200000000 ] - [ -0.0016417000000000, 0.0005034100000000, 0.0011193500000000 ] - [ -0.0021956400000000, 0.0071273900000000, 0.0019666000000000 ] - [ -0.0010147800000000, 0.0039315700000000, -0.0011290300000000 ] - [ -0.1064221900000000, 0.1690011400000000, 0.0464128500000000 ] - [ -0.0002930700000000, 0.0022428000000000, -0.0016000900000000 ] - [ 0.0004789400000000, -0.0017486300000000, 0.0007102700000000 ] - [ -0.0003465600000000, -0.0017428100000000, -0.0033664400000000 ] - [ -0.0000211700000000, -0.0018130500000000, 0.0011852600000000 ] - [ -0.0045545600000000, -0.0302749500000000, -0.0061038900000000 ] - [ 0.0010340300000000, 0.0042424100000000, 0.0012029700000000 ] - [ 0.0009831300000000, 0.0032037200000000, 0.0002048500000000 ] - [ 0.0054860900000000, 0.0135507400000000, 0.0007994300000000 ] - [ 0.0014399500000000, 0.0025298400000000, -0.0012320500000000 ] - [ -0.0022986000000000, -0.0018814900000000, 0.0010178100000000 ] - [ -0.0015051400000000, -0.0019858500000000, -0.0029035700000000 ] - [ 0.0013898000000000, -0.0023546900000000, 0.0007687300000000 ] - [ 0.0263538200000000, -0.0228674100000000, 0.0007462000000000 ] - [ -0.0031110500000000, 0.0076987900000000, -0.0025212500000000 ] - [ -0.0031546700000000, 0.0053084600000000, 0.0018098900000000 ] - [ 0.0002666300000000, 0.0015524900000000, -0.0002742500000000 ] - [ 0.0031020500000000, 0.0047979100000000, 0.0005343000000000 ] - [ -0.0000656700000000, -0.0002348000000000, 0.0029014900000000 ] - [ 0.0000097400000000, -0.0008392400000000, -0.0005204100000000 ] - [ 0.0056988200000000, 0.0072661700000000, -0.0005739000000000 ] - [ 0.0001331600000000, 0.0004850100000000, -0.0003986200000000 ] - [ 0.0000451000000000, -0.0000257600000000, 0.0000617000000000 ] - [ -0.0003065000000000, 0.0001989200000000, -0.0029782200000000 ] - [ 0.0004724800000000, 0.0060244400000000, -0.0013722700000000 ] - [ 0.0005478300000000, 0.0043289300000000, 0.0012494600000000 ] - [ 0.0033141700000000, -0.0109918900000000, -0.0006629000000000 ] - [ 0.0002863000000000, -0.0073559300000000, 0.0002086300000000 ] - [ 0.0037507200000000, -0.0054429800000000, -0.0013912000000000 ] - [ 0.0004300300000000, 0.0010828200000000, -0.0018000500000000 ] - [ 0.0029423100000000, -0.0065742400000000, -0.0087173500000000 ] - [ 0.0028182400000000, -0.0066096000000000, 0.0029895400000000 ] - [ 0.0001337900000000, -0.0015344500000000, 0.0010669900000000 ] - [ 0.0009660800000000, -0.0013295100000000, 0.0020572100000000 ] - [ -0.0013475900000000, -0.0012669900000000, 0.0025774800000000 ] - [ -0.0008605600000000, -0.0001514700000000, 0.0006282600000000 ] - [ -0.0001147200000000, -0.0045747400000000, -0.0010801300000000 ] - [ 0.0011152600000000, 0.0017523200000000, -0.0013088100000000 ] - [ -0.0010121700000000, -0.0020952100000000, -0.0017031300000000 ] - [ -0.0012807000000000, -0.0020471700000000, -0.0007181100000000 ] - [ 0.0013297800000000, -0.0023695800000000, 0.0004199500000000 ] - [ 0.0120740600000000, -0.0262545700000000, 0.0059169400000000 ] - [ 0.0000266200000000, -0.0007826400000000, 0.0020411000000000 ] - [ -0.0003080200000000, 0.0004720700000000, 0.0000466100000000 ] - [ 0.0000630100000000, -0.0000217500000000, -0.0007033600000000 ] - [ 0.0000687300000000, -0.0031749400000000, -0.0002285200000000 ] - [ -0.0058471100000000, -0.0076906700000000, -0.0037835300000000 ] - [ -0.0002350300000000, -0.0007596800000000, -0.0000380100000000 ] - [ -0.0000294600000000, -0.0048052900000000, 0.0005683500000000 ] - [ 0.0000082000000000, -0.0007307000000000, -0.0000647700000000 ] - [ -0.0003599100000000, 0.0002312700000000, -0.0007559400000000 ] - [ -0.0034791800000000, -0.0021786400000000, 0.0033448800000000 ] - [ -0.0004403500000000, 0.0085737700000000, 0.0011579000000000 ] - [ 0.0032030200000000, 0.0161969700000000, -0.0155214300000000 ] - [ 0.0060726200000000, -0.0140407500000000, 0.0167763600000000 ] - [ -0.0000855700000000, -0.0073373400000000, -0.0018704800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0034362900000000, 0.0000819300000000, 0.0110036200000000 ] - [ -0.0019811400000000, 0.0001154500000000, -0.0033150500000000 ] - [ 0.0037471100000000, 0.0034104300000000, -0.0027845500000000 ] - [ 0.0014575900000000, -0.0018290200000000, -0.0028095700000000 ] - [ 0.0005654400000000, -0.0003728900000000, -0.0024464900000000 ] - [ 0.0008750900000000, -0.0025266700000000, 0.0008068200000000 ] - [ -0.0057187400000000, 0.0157489100000000, 0.0253076300000000 ] - [ -0.0005635400000000, 0.0011402700000000, -0.0042180900000000 ] - [ 0.0003030500000000, -0.0008484600000000, 0.0034505900000000 ] - [ 0.0007900200000000, 0.0011713400000000, -0.0028875700000000 ] - [ -0.0007312600000000, -0.0003854900000000, -0.0021430400000000 ] - [ -0.0010645000000000, -0.0025239800000000, 0.0005084000000000 ] - [ -0.0013982000000000, -0.0003675000000000, 0.0065330900000000 ] - [ -0.0020798600000000, -0.0001468400000000, -0.0029483500000000 ] - [ 0.0014951400000000, -0.0019128100000000, -0.0018210600000000 ] - [ 0.0024063000000000, 0.0012292500000000, -0.0017569300000000 ] - [ 0.0003245000000000, -0.0012276300000000, -0.0049975100000000 ] - [ -0.0017798000000000, 0.0067080300000000, 0.0102401400000000 ] - [ -0.0014304500000000, 0.0011238200000000, 0.0037705200000000 ] - [ -0.0003927900000000, 0.0001100500000000, -0.0026654900000000 ] - [ 0.0011045500000000, 0.0022806200000000, 0.0042929900000000 ] - [ 0.0005566100000000, 0.0000330700000000, -0.0023898600000000 ] - [ -0.0007327500000000, -0.0010031100000000, -0.0028157600000000 ] - [ 0.0015501800000000, 0.0026493100000000, 0.0023982900000000 ] - [ -0.0160330700000000, 0.0180450400000000, 0.0259879300000000 ] - [ -0.0013890400000000, 0.0014609100000000, -0.0059641200000000 ] - [ -0.0030794600000000, 0.0049970100000000, -0.0064982900000000 ] - [ 0.0019514400000000, -0.0060991000000000, -0.0113072100000000 ] - [ -0.0029801000000000, -0.0006696700000000, 0.0071171800000000 ] - [ -0.0011254100000000, 0.0005417700000000, -0.0045939200000000 ] - [ 0.0042415800000000, -0.0049797200000000, -0.0012861500000000 ] - [ -0.0012700800000000, 0.0033678600000000, -0.0012747100000000 ] - [ 0.0495097900000000, -0.0469740800000000, -0.0981416400000000 ] - [ -0.0001155600000000, 0.0018245700000000, 0.0007337700000000 ] - [ 0.0014202300000000, -0.0035925200000000, -0.0003326300000000 ] - [ -0.0012354400000000, 0.0004714000000000, -0.0003191100000000 ] - [ 0.0003949700000000, -0.0014126500000000, 0.0030527400000000 ] - [ -0.0002369800000000, 0.0058815100000000, -0.0034615800000000 ] - [ 0.0002484100000000, 0.0014263500000000, 0.0029140800000000 ] - [ -0.0010813400000000, 0.0004273700000000, 0.0038430900000000 ] - [ 0.0004180600000000, 0.0002797700000000, -0.0077821000000000 ] - [ 0.0014576400000000, 0.0024260000000000, 0.0008527000000000 ] - [ -0.0017102100000000, -0.0042839400000000, -0.0003586700000000 ] - [ -0.0006365200000000, -0.0006988800000000, -0.0001573600000000 ] - [ 0.0009838900000000, -0.0020461400000000, 0.0026581200000000 ] - [ -0.0053160400000000, 0.0029578800000000, 0.0035954200000000 ] - [ -0.0007132700000000, -0.0009315200000000, 0.0096323400000000 ] - [ -0.0007018100000000, 0.0030199600000000, 0.0047504800000000 ] - [ -0.0005620700000000, 0.0005277100000000, 0.0021566200000000 ] - [ 0.0063253300000000, 0.0022371500000000, 0.0017061400000000 ] - [ -0.0004347100000000, -0.0017403700000000, -0.0023188600000000 ] - [ 0.0001507300000000, -0.0006675600000000, 0.0018483000000000 ] - [ -0.0124819300000000, -0.0016550200000000, 0.0013433700000000 ] - [ 0.0002851600000000, -0.0000255000000000, 0.0019266200000000 ] - [ -0.0000922800000000, -0.0002078900000000, 0.0016457100000000 ] - [ -0.0000543700000000, 0.0006717700000000, -0.0006415500000000 ] - [ -0.0003171100000000, 0.0076148600000000, 0.0027712600000000 ] - [ 0.0002006000000000, 0.0075681500000000, -0.0022419400000000 ] - [ -0.0030036300000000, -0.0027466000000000, -0.0033886100000000 ] - [ 0.0003040300000000, -0.0076724700000000, 0.0029958500000000 ] - [ 0.0002998800000000, 0.0016350500000000, -0.0036641500000000 ] - [ -0.0002009000000000, 0.0020252900000000, 0.0001719000000000 ] - [ -0.0028842700000000, 0.0027603500000000, 0.0049303500000000 ] - [ 0.0040278400000000, -0.0089097200000000, 0.0048655100000000 ] - [ 0.0003295000000000, -0.0012911200000000, 0.0031231300000000 ] - [ -0.0001639400000000, -0.0022876400000000, -0.0016736100000000 ] - [ 0.0004205700000000, 0.0028081400000000, 0.0011341900000000 ] - [ -0.0003543900000000, 0.0008602700000000, 0.0020017100000000 ] - [ 0.0014345400000000, 0.0020908500000000, -0.0029255500000000 ] - [ 0.0014723500000000, 0.0025814600000000, 0.0005114000000000 ] - [ -0.0014858700000000, -0.0020308100000000, -0.0003039600000000 ] - [ -0.0012750300000000, -0.0027572600000000, -0.0001348700000000 ] - [ 0.0009549800000000, -0.0016972900000000, 0.0031391600000000 ] - [ 0.0030401500000000, -0.0073775400000000, -0.0061355300000000 ] - [ -0.0019581200000000, 0.0031947500000000, 0.0012018500000000 ] - [ -0.0006595800000000, 0.0015850000000000, 0.0016375200000000 ] - [ -0.0001253700000000, 0.0009412600000000, 0.0015126800000000 ] - [ 0.0000810500000000, 0.0011751500000000, -0.0010850900000000 ] - [ 0.0037345300000000, 0.0052720100000000, -0.0008717900000000 ] - [ -0.0000695000000000, -0.0011994600000000, 0.0016716200000000 ] - [ -0.0002486000000000, 0.0002070200000000, -0.0017481100000000 ] - [ 0.0001187500000000, 0.0000868900000000, 0.0014274800000000 ] - [ 0.0003080900000000, 0.0005856900000000, 0.0015728400000000 ] - [ -0.0029018100000000, -0.0046365100000000, -0.0005985000000000 ] - [ 0.0005569800000000, 0.0067316700000000, 0.0040846900000000 ] - [ -0.0169043400000000, 0.0167705300000000, 0.0218952000000000 ] - [ 0.0053912400000000, -0.0147325800000000, -0.0005214200000000 ] - [ -0.0001264200000000, -0.0063929500000000, 0.0050053000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006099500000000, -0.0000581800000000, -0.0110354500000000 ] - [ -0.0020327500000000, -0.0001081900000000, 0.0033194800000000 ] - [ 0.0002908600000000, -0.0033862200000000, 0.0028050000000000 ] - [ 0.0025681400000000, 0.0018606200000000, 0.0027939900000000 ] - [ 0.0007286200000000, -0.0008223800000000, 0.0022457500000000 ] - [ 0.0004242100000000, 0.0012764200000000, -0.0010932000000000 ] - [ 0.0039948800000000, -0.0134356200000000, -0.0245497800000000 ] - [ -0.0007319800000000, 0.0000524600000000, 0.0040332900000000 ] - [ 0.0009930800000000, 0.0020824500000000, -0.0031986500000000 ] - [ 0.0005054600000000, 0.0000178200000000, 0.0030972300000000 ] - [ -0.0005582000000000, -0.0008069300000000, 0.0023578600000000 ] - [ -0.0002453900000000, 0.0012847400000000, -0.0003677500000000 ] - [ -0.0026097800000000, 0.0003412500000000, -0.0065339800000000 ] - [ -0.0019366400000000, 0.0001422400000000, 0.0029500200000000 ] - [ 0.0025124600000000, 0.0018966800000000, 0.0018260800000000 ] - [ 0.0016016400000000, -0.0012482200000000, 0.0017533200000000 ] - [ 0.0009705200000000, 0.0000341700000000, 0.0047780200000000 ] - [ 0.0028602400000000, -0.0073479100000000, -0.0115794100000000 ] - [ 0.0001349700000000, 0.0000230800000000, -0.0039102100000000 ] - [ -0.0009044000000000, 0.0010800400000000, 0.0024580800000000 ] - [ 0.0001815900000000, -0.0011292300000000, -0.0040254200000000 ] - [ 0.0007397800000000, 0.0011583400000000, 0.0025900100000000 ] - [ -0.0005621400000000, -0.0001827300000000, 0.0030328700000000 ] - [ -0.0028562600000000, -0.0038300600000000, -0.0022482900000000 ] - [ 0.0133162800000000, -0.0179198800000000, -0.0253558500000000 ] - [ -0.0013114000000000, -0.0014607500000000, 0.0059715000000000 ] - [ 0.0057393400000000, -0.0049121700000000, 0.0065432900000000 ] - [ 0.0007351500000000, 0.0061583300000000, 0.0113417000000000 ] - [ 0.0002843300000000, 0.0006319200000000, -0.0070905200000000 ] - [ -0.0015716900000000, -0.0005473100000000, 0.0045955800000000 ] - [ -0.0015304500000000, 0.0049404100000000, 0.0012785500000000 ] - [ 0.0040048900000000, -0.0034269700000000, 0.0012675200000000 ] - [ -0.0484569200000000, 0.0483128900000000, 0.0951961200000000 ] - [ 0.0003140300000000, 0.0014564200000000, -0.0035541300000000 ] - [ -0.0016175600000000, 0.0003040000000000, -0.0025002000000000 ] - [ 0.0010529200000000, -0.0037806200000000, -0.0024846300000000 ] - [ -0.0002090400000000, -0.0018826200000000, -0.0002391500000000 ] - [ 0.0004884400000000, -0.0090160700000000, 0.0063701700000000 ] - [ -0.0004394400000000, 0.0018436500000000, -0.0001020300000000 ] - [ 0.0008968400000000, 0.0028677100000000, -0.0010342600000000 ] - [ 0.0019825400000000, 0.0041331600000000, 0.0058596900000000 ] - [ 0.0010879300000000, 0.0020466200000000, -0.0027840400000000 ] - [ -0.0008247900000000, -0.0001899000000000, -0.0015902100000000 ] - [ -0.0019110200000000, -0.0037833800000000, -0.0017593700000000 ] - [ 0.0015474500000000, -0.0024139200000000, -0.0007272400000000 ] - [ 0.0076023900000000, -0.0072406900000000, -0.0017226400000000 ] - [ -0.0018225700000000, 0.0053534600000000, -0.0075817900000000 ] - [ -0.0018331100000000, 0.0014158900000000, -0.0028486200000000 ] - [ 0.0005586500000000, 0.0011472400000000, -0.0021595700000000 ] - [ -0.0064037400000000, -0.0005873600000000, -0.0016908200000000 ] - [ 0.0004271700000000, 0.0000572600000000, 0.0022823500000000 ] - [ -0.0001505900000000, -0.0010170800000000, -0.0018471100000000 ] - [ 0.0123743100000000, 0.0014789600000000, -0.0014004800000000 ] - [ -0.0002868400000000, -0.0001149500000000, -0.0019295100000000 ] - [ 0.0000949200000000, 0.0003457100000000, -0.0016514200000000 ] - [ 0.0000521300000000, -0.0005393200000000, 0.0006869600000000 ] - [ 0.0003151900000000, 0.0067894700000000, -0.0027748400000000 ] - [ -0.0002040600000000, 0.0068590900000000, 0.0022610400000000 ] - [ 0.0029478200000000, -0.0116032600000000, 0.0033691800000000 ] - [ -0.0003087900000000, -0.0067347600000000, -0.0030044400000000 ] - [ -0.0001224400000000, 0.0016882000000000, 0.0008398100000000 ] - [ 0.0003994200000000, 0.0012550100000000, -0.0029902700000000 ] - [ 0.0026717300000000, -0.0060234400000000, -0.0077212000000000 ] - [ -0.0042819100000000, 0.0057419300000000, -0.0077870100000000 ] - [ -0.0001401200000000, -0.0019977600000000, -0.0003080900000000 ] - [ 0.0003609200000000, -0.0009993200000000, 0.0044979300000000 ] - [ -0.0006045400000000, 0.0004933200000000, 0.0016714300000000 ] - [ 0.0001578800000000, 0.0024337300000000, 0.0008297900000000 ] - [ 0.0011039000000000, 0.0023884900000000, 0.0009917500000000 ] - [ 0.0010679100000000, 0.0018864100000000, -0.0024411200000000 ] - [ -0.0010436100000000, -0.0024238100000000, -0.0016334200000000 ] - [ -0.0012579400000000, -0.0016964000000000, -0.0017941800000000 ] - [ 0.0015750200000000, -0.0027566900000000, -0.0012044000000000 ] - [ -0.0004834300000000, 0.0028725100000000, 0.0080977900000000 ] - [ -0.0005818100000000, 0.0012827000000000, 0.0007171400000000 ] - [ -0.0018940700000000, 0.0028999400000000, 0.0003052400000000 ] - [ 0.0001253700000000, 0.0007447800000000, -0.0015153800000000 ] - [ -0.0000786400000000, 0.0005346400000000, 0.0011020500000000 ] - [ -0.0036926900000000, -0.0069219700000000, 0.0008490300000000 ] - [ 0.0000720400000000, -0.0004779300000000, -0.0016726200000000 ] - [ 0.0002498200000000, -0.0003182800000000, 0.0017357800000000 ] - [ -0.0001175600000000, -0.0002211800000000, -0.0014269600000000 ] - [ -0.0003046400000000, -0.0004454100000000, -0.0015709500000000 ] - [ 0.0029471900000000, 0.0048164200000000, 0.0006155500000000 ] - [ -0.0005498700000000, 0.0076647900000000, -0.0040918600000000 ] - [ 0.0172456700000000, -0.0025232100000000, -0.0222098800000000 ] - [ -0.0053535700000000, 0.0002620800000000, 0.0004399400000000 ] - [ 0.0001303100000000, -0.0080253900000000, -0.0050155600000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0072050500000000, 0.0063778700000000, 0.0012429300000000 ] - [ -0.0019067600000000, 0.0000839700000000, -0.0004055900000000 ] - [ 0.0009384900000000, 0.0024778600000000, -0.0041684300000000 ] - [ 0.0008328600000000, 0.0019539300000000, 0.0031599600000000 ] - [ 0.0010232800000000, -0.0008583500000000, -0.0002344600000000 ] - [ 0.0026568800000000, -0.0010879400000000, -0.0001771600000000 ] - [ -0.0087830300000000, 0.0017708900000000, 0.0049016200000000 ] - [ -0.0009744900000000, 0.0009245700000000, -0.0004035900000000 ] - [ 0.0127321800000000, -0.0002541400000000, -0.0021689100000000 ] - [ 0.0010234100000000, 0.0011075600000000, 0.0000205500000000 ] - [ -0.0010244600000000, -0.0008393400000000, 0.0000616500000000 ] - [ -0.0041078400000000, -0.0043593300000000, -0.0047296200000000 ] - [ -0.0011045400000000, -0.0002367700000000, 0.0002900400000000 ] - [ -0.0019748700000000, -0.0001316400000000, -0.0003380700000000 ] - [ 0.0025818100000000, -0.0006650500000000, 0.0003595100000000 ] - [ 0.0024382500000000, -0.0003252500000000, -0.0003234900000000 ] - [ 0.0002519300000000, -0.0004457300000000, -0.0006074400000000 ] - [ -0.0064796600000000, 0.0023663700000000, -0.0040276200000000 ] - [ 0.0030379600000000, 0.0001000700000000, 0.0001727400000000 ] - [ -0.0001732400000000, 0.0002235600000000, -0.0004819700000000 ] - [ -0.0030511300000000, -0.0021755400000000, 0.0047141600000000 ] - [ 0.0002497600000000, 0.0001889100000000, -0.0004562600000000 ] - [ -0.0000995500000000, 0.0000011500000000, -0.0007631300000000 ] - [ 0.0126821200000000, -0.0032994400000000, 0.0069906100000000 ] - [ 0.0402948500000000, 0.0099855300000000, -0.0027214700000000 ] - [ -0.0012742900000000, 0.0004408700000000, -0.0010017800000000 ] - [ 0.0017417700000000, 0.0038185000000000, 0.0063640600000000 ] - [ 0.0025200900000000, -0.0027934500000000, -0.0098282300000000 ] - [ -0.0070387800000000, -0.0055633600000000, 0.0003513000000000 ] - [ -0.0015229600000000, -0.0001494200000000, -0.0005199500000000 ] - [ -0.0002702200000000, -0.0023843500000000, -0.0009021400000000 ] - [ 0.0001034400000000, -0.0012271500000000, 0.0007595900000000 ] - [ 0.0240641400000000, -0.0025599300000000, -0.0021722600000000 ] - [ 0.0002670400000000, 0.0014863800000000, -0.0012183900000000 ] - [ -0.0009125500000000, -0.0014119500000000, -0.0020384600000000 ] - [ -0.0013342900000000, -0.0006266300000000, -0.0009664600000000 ] - [ 0.0003267600000000, -0.0015340400000000, 0.0016848700000000 ] - [ 0.0265356100000000, 0.0232236000000000, 0.0078261400000000 ] - [ -0.0026584400000000, -0.0001718600000000, 0.0019260300000000 ] - [ -0.0021721200000000, -0.0002192900000000, 0.0019742300000000 ] - [ -0.1334243500000000, -0.0497683800000000, -0.0286315900000000 ] - [ 0.0009934600000000, 0.0020357700000000, -0.0007327800000000 ] - [ 0.0001176700000000, -0.0024479200000000, -0.0019609500000000 ] - [ 0.0001181600000000, -0.0018090700000000, 0.0004943000000000 ] - [ 0.0009644000000000, -0.0021498900000000, 0.0011939500000000 ] - [ -0.0125720400000000, -0.0010339900000000, 0.0004730300000000 ] - [ 0.0011611100000000, 0.0015109000000000, 0.0011553900000000 ] - [ 0.0009157100000000, 0.0013586000000000, 0.0018903700000000 ] - [ 0.0000072900000000, 0.0009496600000000, 0.0007763600000000 ] - [ 0.0099738300000000, 0.0022379000000000, -0.0110764700000000 ] - [ 0.0011243300000000, -0.0052385200000000, 0.0038614000000000 ] - [ -0.0000080100000000, -0.0013109500000000, -0.0003809200000000 ] - [ 0.0179372700000000, 0.0031072900000000, 0.0151269900000000 ] - [ 0.0000392500000000, 0.0000424400000000, -0.0001454400000000 ] - [ -0.0000231700000000, -0.0004258800000000, 0.0006899100000000 ] - [ 0.0015555000000000, -0.0041839000000000, -0.0031367200000000 ] - [ 0.0001514900000000, 0.0074725400000000, 0.0005268900000000 ] - [ 0.0007848000000000, 0.0080080400000000, -0.0007486700000000 ] - [ 0.0009614600000000, -0.0059577300000000, 0.0005571400000000 ] - [ 0.0001926100000000, -0.0071543400000000, 0.0000225100000000 ] - [ -0.0003169300000000, 0.0030294300000000, -0.0012411900000000 ] - [ -0.0000363100000000, 0.0018018400000000, -0.0012016700000000 ] - [ 0.0003845200000000, -0.0016345500000000, -0.0013931300000000 ] - [ 0.0005528400000000, -0.0019063300000000, -0.0011873600000000 ] - [ 0.0001113100000000, -0.0015943500000000, 0.0017126400000000 ] - [ 0.0015023500000000, 0.0091895800000000, -0.0003504600000000 ] - [ 0.0009107900000000, 0.0029347500000000, 0.0007216900000000 ] - [ 0.0006456900000000, 0.0026010600000000, 0.0020187500000000 ] - [ 0.0031472800000000, 0.0054110800000000, -0.0014745700000000 ] - [ 0.0014358600000000, 0.0024535500000000, -0.0007303500000000 ] - [ -0.0005634100000000, -0.0002319400000000, 0.0023264000000000 ] - [ -0.0005753100000000, -0.0006340200000000, -0.0024407600000000 ] - [ 0.0013204100000000, -0.0022397400000000, 0.0011596300000000 ] - [ 0.0030849700000000, -0.0031565600000000, 0.0007703600000000 ] - [ -0.0016212100000000, 0.0028430200000000, 0.0008064100000000 ] - [ -0.0014717100000000, 0.0025883200000000, 0.0009896400000000 ] - [ -0.0000310100000000, 0.0009084300000000, 0.0000806000000000 ] - [ -0.0006613400000000, 0.0016021200000000, 0.0002047000000000 ] - [ -0.0010173500000000, -0.0011347000000000, -0.0012286000000000 ] - [ -0.0000551800000000, -0.0008629500000000, 0.0001438800000000 ] - [ -0.0005302900000000, 0.0007193300000000, -0.0003805900000000 ] - [ -0.0000256500000000, 0.0000937700000000, 0.0001678500000000 ] - [ -0.0001361700000000, 0.0001274800000000, 0.0002236600000000 ] - [ -0.0010523300000000, -0.0002735800000000, 0.0008402900000000 ] - [ -0.0000071800000000, 0.0065238700000000, -0.0004175200000000 ] - [ 0.0067608100000000, 0.0103362900000000, 0.0254688100000000 ] - [ 0.0005365500000000, -0.0014710300000000, -0.0100532100000000 ] - [ 0.0000928000000000, -0.0064784100000000, 0.0023643300000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0098060600000000, -0.0072709600000000, -0.0013698100000000 ] - [ -0.0021046000000000, -0.0000841700000000, 0.0004084900000000 ] - [ 0.0030885500000000, -0.0024859300000000, 0.0041350000000000 ] - [ 0.0031834500000000, -0.0019614800000000, -0.0031268300000000 ] - [ 0.0002733100000000, -0.0003273500000000, 0.0000241700000000 ] - [ -0.0013376600000000, -0.0000870400000000, -0.0000433100000000 ] - [ 0.0074709900000000, -0.0006646500000000, -0.0051681200000000 ] - [ -0.0003250300000000, 0.0002619900000000, 0.0002006600000000 ] - [ -0.0114150300000000, 0.0015308700000000, 0.0025155100000000 ] - [ 0.0002755800000000, 0.0000729900000000, 0.0001767500000000 ] - [ -0.0002687000000000, -0.0003427100000000, 0.0001425000000000 ] - [ 0.0028063700000000, 0.0032383100000000, 0.0049843600000000 ] - [ -0.0029302400000000, 0.0002739300000000, -0.0002960800000000 ] - [ -0.0020413400000000, 0.0001342100000000, 0.0003378700000000 ] - [ 0.0014213900000000, 0.0006871000000000, -0.0003508600000000 ] - [ 0.0015638500000000, 0.0003457400000000, 0.0003188700000000 ] - [ 0.0010402800000000, -0.0007531300000000, 0.0003979700000000 ] - [ 0.0077333700000000, -0.0036264500000000, 0.0038671000000000 ] - [ -0.0043194900000000, 0.0011125700000000, -0.0003705600000000 ] - [ -0.0011228300000000, 0.0009766800000000, 0.0002796400000000 ] - [ 0.0043280400000000, 0.0034297800000000, -0.0045567700000000 ] - [ 0.0010447100000000, 0.0010148300000000, 0.0006669400000000 ] - [ -0.0011938500000000, -0.0011975000000000, 0.0009948200000000 ] - [ -0.0139009100000000, 0.0021826100000000, -0.0069516200000000 ] - [ -0.0454900600000000, -0.0128089800000000, 0.0024539500000000 ] - [ -0.0014348000000000, -0.0004552900000000, 0.0010082800000000 ] - [ 0.0009157700000000, -0.0038791500000000, -0.0063903700000000 ] - [ 0.0001611600000000, 0.0027715300000000, 0.0098537800000000 ] - [ 0.0044123400000000, 0.0056281400000000, -0.0003648800000000 ] - [ -0.0011829400000000, 0.0001587600000000, 0.0005166700000000 ] - [ 0.0030090500000000, 0.0024249400000000, 0.0009224300000000 ] - [ 0.0026420200000000, 0.0012613700000000, -0.0007646700000000 ] - [ -0.0242865000000000, 0.0059529400000000, -0.0006205700000000 ] - [ -0.0000712300000000, 0.0018007700000000, -0.0016024600000000 ] - [ 0.0007097000000000, -0.0018658700000000, -0.0007748400000000 ] - [ 0.0011296500000000, -0.0026572800000000, -0.0018595100000000 ] - [ -0.0001394500000000, -0.0017615200000000, 0.0011317300000000 ] - [ -0.0266915300000000, -0.0267457500000000, -0.0050829500000000 ] - [ 0.0024846300000000, 0.0034943200000000, 0.0008261800000000 ] - [ 0.0019986600000000, 0.0035375200000000, 0.0008564000000000 ] - [ 0.1376250600000000, 0.0579136500000000, 0.0272361600000000 ] - [ 0.0015475700000000, 0.0024412100000000, -0.0012000000000000 ] - [ -0.0026411400000000, -0.0020115600000000, 0.0000382400000000 ] - [ -0.0026423100000000, -0.0026511800000000, -0.0024483500000000 ] - [ 0.0015572300000000, -0.0023052800000000, 0.0007400700000000 ] - [ 0.0151458900000000, -0.0032563700000000, 0.0014924400000000 ] - [ -0.0036769700000000, 0.0029501200000000, 0.0007925500000000 ] - [ -0.0034375800000000, 0.0031078100000000, 0.0000369800000000 ] - [ -0.0000110700000000, 0.0007414200000000, -0.0007721900000000 ] - [ -0.0099627900000000, -0.0005057500000000, 0.0109310600000000 ] - [ -0.0011513400000000, 0.0035227500000000, -0.0037856100000000 ] - [ 0.0000067000000000, -0.0003811300000000, 0.0003702700000000 ] - [ -0.0178478700000000, -0.0031785600000000, -0.0148686700000000 ] - [ -0.0000405400000000, -0.0001715900000000, 0.0001378000000000 ] - [ 0.0000248300000000, 0.0005593200000000, -0.0006831500000000 ] - [ -0.0015909500000000, 0.0042778800000000, 0.0030631600000000 ] - [ -0.0001550600000000, 0.0069057000000000, -0.0005353500000000 ] - [ -0.0007968400000000, 0.0063667300000000, 0.0007572500000000 ] - [ -0.0010034300000000, -0.0084571200000000, -0.0005624900000000 ] - [ -0.0001983700000000, -0.0072468200000000, -0.0000208100000000 ] - [ 0.0005039700000000, 0.0002479700000000, -0.0015833200000000 ] - [ 0.0002391500000000, 0.0014713300000000, -0.0016199300000000 ] - [ -0.0005884100000000, -0.0016385600000000, -0.0014234900000000 ] - [ -0.0007448400000000, -0.0013752200000000, -0.0016363000000000 ] - [ 0.0000751700000000, -0.0016987300000000, 0.0011026000000000 ] - [ -0.0014195000000000, -0.0125544700000000, 0.0031856100000000 ] - [ -0.0011162800000000, 0.0003263100000000, 0.0021082700000000 ] - [ -0.0008610800000000, 0.0006579200000000, 0.0007980200000000 ] - [ -0.0006401200000000, -0.0009921300000000, -0.0004520900000000 ] - [ 0.0010966700000000, 0.0020054700000000, -0.0012036000000000 ] - [ -0.0019653400000000, -0.0042554500000000, -0.0043160300000000 ] - [ -0.0019771300000000, -0.0038855800000000, 0.0005656700000000 ] - [ 0.0012055200000000, -0.0022152700000000, 0.0007765500000000 ] - [ -0.0005681900000000, -0.0012773800000000, 0.0011595800000000 ] - [ -0.0009040400000000, 0.0015995000000000, 0.0011310200000000 ] - [ -0.0010661800000000, 0.0018636800000000, 0.0009439900000000 ] - [ 0.0000307000000000, 0.0007743900000000, -0.0000834800000000 ] - [ 0.0006736400000000, 0.0000602000000000, -0.0002046600000000 ] - [ 0.0010698300000000, -0.0005784200000000, 0.0012074600000000 ] - [ 0.0000571000000000, -0.0008215900000000, -0.0001416700000000 ] - [ 0.0005361900000000, -0.0008829900000000, 0.0003808200000000 ] - [ 0.0000273900000000, -0.0002366500000000, -0.0001666400000000 ] - [ 0.0001405700000000, 0.0000111600000000, -0.0002248500000000 ] - [ 0.0010944000000000, 0.0003946100000000, -0.0008230200000000 ] - [ 0.0000132400000000, 0.0078773600000000, 0.0004174000000000 ] - [ -0.0067002200000000, 0.0040688300000000, -0.0257081900000000 ] - [ -0.0005025700000000, -0.0129650900000000, 0.0101454100000000 ] - [ -0.0000912800000000, -0.0079191700000000, -0.0023802900000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0094118500000000, 0.0219823600000000, 0.0019967000000000 ] - [ -0.0020607900000000, 0.0003256400000000, -0.0004386300000000 ] - [ 0.0017145600000000, 0.0029016600000000, 0.0008806700000000 ] - [ 0.0017618200000000, 0.0019939900000000, -0.0015635300000000 ] - [ 0.0007756400000000, -0.0017130300000000, 0.0000873500000000 ] - [ 0.0023360500000000, -0.0083084000000000, -0.0063833600000000 ] - [ -0.0008079500000000, 0.0042146500000000, 0.0009796300000000 ] - [ -0.0006575100000000, 0.0015097400000000, -0.0004747100000000 ] - [ 0.0043267300000000, 0.0225368300000000, 0.0063034200000000 ] - [ 0.0006100100000000, 0.0016477400000000, 0.0006275500000000 ] - [ -0.0007651500000000, -0.0017346500000000, 0.0003795900000000 ] - [ -0.0017238000000000, -0.0065676600000000, -0.0042482500000000 ] - [ -0.0000369400000000, -0.0062440900000000, 0.0012473800000000 ] - [ -0.0019110100000000, -0.0003334900000000, -0.0005444300000000 ] - [ 0.0029820100000000, -0.0032963400000000, -0.0012335200000000 ] - [ 0.0025483100000000, -0.0024218700000000, 0.0006454400000000 ] - [ 0.0006010100000000, 0.0003897900000000, -0.0006789400000000 ] - [ 0.0012994700000000, 0.0040890300000000, 0.0003278100000000 ] - [ 0.0006016300000000, -0.0066237900000000, 0.0066907900000000 ] - [ -0.0006280400000000, -0.0001957700000000, -0.0010726000000000 ] - [ -0.0005021000000000, -0.0051797200000000, 0.0044937100000000 ] - [ 0.0006644000000000, -0.0002400700000000, -0.0007769100000000 ] - [ -0.0002973300000000, 0.0012027000000000, -0.0018508300000000 ] - [ 0.0000280500000000, 0.0069551700000000, 0.0076359100000000 ] - [ 0.0184097000000000, 0.0369986100000000, -0.0006835700000000 ] - [ -0.0012076700000000, 0.0006185300000000, -0.0005853500000000 ] - [ 0.0031169100000000, 0.0073598900000000, 0.0071893400000000 ] - [ 0.0025988900000000, 0.0015375600000000, -0.0064443000000000 ] - [ -0.0102221100000000, -0.0148587400000000, 0.0015802200000000 ] - [ -0.0016267400000000, -0.0005138000000000, -0.0009358600000000 ] - [ -0.0022403700000000, -0.0065399600000000, -0.0024523000000000 ] - [ -0.0009421100000000, -0.0037694000000000, 0.0012532800000000 ] - [ 0.0039741700000000, -0.0096200200000000, -0.0033285200000000 ] - [ 0.0002331600000000, 0.0013544000000000, -0.0012100900000000 ] - [ -0.0002683200000000, -0.0018802700000000, -0.0029435800000000 ] - [ 0.0003037100000000, -0.0019838500000000, 0.0006373500000000 ] - [ 0.0001404800000000, -0.0015231800000000, 0.0015901900000000 ] - [ 0.0136053900000000, 0.0187957100000000, 0.0064997200000000 ] - [ -0.0026676700000000, -0.0038375900000000, 0.0045333500000000 ] - [ -0.0020664600000000, -0.0014355400000000, 0.0006047500000000 ] - [ -0.0519979400000000, -0.1431683800000000, -0.0302543700000000 ] - [ 0.0010653100000000, 0.0017337500000000, -0.0007469700000000 ] - [ -0.0008456300000000, -0.0023843700000000, -0.0027966400000000 ] - [ -0.0014809100000000, -0.0023796800000000, 0.0007042800000000 ] - [ 0.0011831600000000, -0.0021693400000000, 0.0011405400000000 ] - [ 0.0001835700000000, 0.0381137100000000, 0.0071830700000000 ] - [ -0.0005501600000000, 0.0006209200000000, 0.0010624000000000 ] - [ -0.0003890500000000, 0.0009363800000000, 0.0019484700000000 ] - [ 0.0002650100000000, 0.0001509000000000, 0.0000679400000000 ] - [ 0.0030045800000000, -0.0046074300000000, 0.0002425000000000 ] - [ -0.0007399400000000, -0.0002654100000000, -0.0039960300000000 ] - [ 0.0000148900000000, -0.0008357100000000, 0.0005288100000000 ] - [ 0.0057596000000000, -0.0085807500000000, 0.0007508100000000 ] - [ 0.0002484500000000, -0.0006408100000000, 0.0004371600000000 ] - [ 0.0000226300000000, 0.0001858700000000, -0.0001096600000000 ] - [ -0.0005802200000000, 0.0012122500000000, 0.0037818800000000 ] - [ 0.0002823600000000, 0.0081566000000000, 0.0011723000000000 ] - [ 0.0006439300000000, 0.0104155600000000, -0.0017098800000000 ] - [ 0.0032847100000000, -0.0036019100000000, 0.0015622600000000 ] - [ 0.0003837600000000, -0.0070205500000000, -0.0001450900000000 ] - [ -0.0028811500000000, 0.0084555100000000, -0.0015475900000000 ] - [ -0.0001512900000000, 0.0021268700000000, -0.0010549300000000 ] - [ 0.0003055000000000, -0.0018402400000000, -0.0008711000000000 ] - [ -0.0001311800000000, -0.0017951600000000, -0.0016008400000000 ] - [ 0.0002659900000000, -0.0015142200000000, 0.0019353200000000 ] - [ 0.0125483600000000, 0.0226917300000000, -0.0037804300000000 ] - [ 0.0015453200000000, 0.0046683700000000, 0.0004516100000000 ] - [ 0.0009607000000000, 0.0034052900000000, 0.0020595400000000 ] - [ 0.0044736100000000, 0.0078690400000000, -0.0016853300000000 ] - [ 0.0014899000000000, 0.0026769200000000, -0.0006647300000000 ] - [ 0.0003683500000000, 0.0028344800000000, 0.0072983800000000 ] - [ 0.0007434700000000, 0.0028014900000000, -0.0051920900000000 ] - [ 0.0012748000000000, -0.0023225000000000, 0.0012339000000000 ] - [ 0.0022125300000000, -0.0024221500000000, 0.0003857300000000 ] - [ -0.0018818300000000, 0.0051191200000000, -0.0002825200000000 ] - [ -0.0016279900000000, 0.0044177300000000, 0.0022138500000000 ] - [ -0.0001181500000000, 0.0015345600000000, 0.0005133900000000 ] - [ 0.0002365400000000, 0.0043175600000000, 0.0003881600000000 ] - [ -0.0052780000000000, 0.0032865300000000, 0.0022060900000000 ] - [ -0.0001925700000000, -0.0009003200000000, -0.0000445200000000 ] - [ 0.0001476800000000, 0.0038654600000000, -0.0007920600000000 ] - [ 0.0000113400000000, 0.0005588600000000, 0.0000569100000000 ] - [ -0.0004554400000000, -0.0001120400000000, 0.0007019200000000 ] - [ -0.0033835700000000, 0.0022452900000000, -0.0026381200000000 ] - [ -0.0002388100000000, 0.0060864000000000, -0.0007263600000000 ] - [ 0.0037427000000000, -0.0001601900000000, 0.0119291600000000 ] - [ 0.0037425300000000, -0.0041063700000000, -0.0111212200000000 ] - [ -0.0000756400000000, -0.0072524000000000, 0.0014692500000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0061909300000000, -0.0224329300000000, -0.0020568000000000 ] - [ -0.0019505100000000, -0.0003236200000000, 0.0004342900000000 ] - [ 0.0023060600000000, -0.0029238100000000, -0.0008601900000000 ] - [ 0.0022493800000000, -0.0020137900000000, 0.0015404100000000 ] - [ 0.0005208400000000, 0.0005074300000000, -0.0003047700000000 ] - [ -0.0010638800000000, 0.0071128200000000, 0.0062448000000000 ] - [ -0.0004598500000000, -0.0029616000000000, -0.0011774100000000 ] - [ -0.0006411800000000, -0.0003046200000000, 0.0002608500000000 ] - [ -0.0027396300000000, -0.0204786900000000, -0.0050326300000000 ] - [ 0.0006881900000000, -0.0004463500000000, -0.0004308100000000 ] - [ -0.0005282800000000, 0.0005337500000000, -0.0001799500000000 ] - [ 0.0004383400000000, 0.0053448200000000, 0.0044681200000000 ] - [ -0.0039573600000000, 0.0062390400000000, -0.0012349700000000 ] - [ -0.0021004200000000, 0.0003331600000000, 0.0005361100000000 ] - [ 0.0010366100000000, 0.0032881500000000, 0.0012173000000000 ] - [ 0.0014614100000000, 0.0024309300000000, -0.0006328100000000 ] - [ 0.0006971700000000, -0.0015707100000000, 0.0004683300000000 ] - [ 0.0000100800000000, -0.0052193700000000, -0.0005313800000000 ] - [ -0.0019085900000000, 0.0078059200000000, -0.0069530200000000 ] - [ -0.0006695500000000, 0.0013773100000000, 0.0008669700000000 ] - [ 0.0018075200000000, 0.0063505600000000, -0.0042882500000000 ] - [ 0.0006336200000000, 0.0014241400000000, 0.0009773800000000 ] - [ -0.0009982400000000, -0.0023721100000000, 0.0020553400000000 ] - [ -0.0012895100000000, -0.0078762900000000, -0.0078189900000000 ] - [ -0.0235807400000000, -0.0381362400000000, 0.0004699300000000 ] - [ -0.0015156800000000, -0.0006233400000000, 0.0005719200000000 ] - [ -0.0003975300000000, -0.0073962600000000, -0.0071910900000000 ] - [ 0.0001365600000000, -0.0015858000000000, 0.0063726400000000 ] - [ 0.0074321300000000, 0.0148295400000000, -0.0015674000000000 ] - [ -0.0010977700000000, 0.0005191800000000, 0.0009216000000000 ] - [ 0.0049326000000000, 0.0065188400000000, 0.0024283300000000 ] - [ 0.0036654900000000, 0.0037970000000000, -0.0012315300000000 ] - [ -0.0037474600000000, 0.0129550500000000, 0.0005134400000000 ] - [ -0.0000403700000000, 0.0019295000000000, -0.0016033900000000 ] - [ 0.0000648500000000, -0.0013913100000000, 0.0001281600000000 ] - [ -0.0005125700000000, -0.0012768500000000, -0.0034653500000000 ] - [ 0.0000502400000000, -0.0017644300000000, 0.0012310700000000 ] - [ -0.0133757200000000, -0.0222157900000000, -0.0036875800000000 ] - [ 0.0024731400000000, 0.0071007700000000, -0.0017427400000000 ] - [ 0.0018675700000000, 0.0047101100000000, 0.0022220700000000 ] - [ 0.0556926300000000, 0.1486519100000000, 0.0279746500000000 ] - [ 0.0014843800000000, 0.0027469100000000, -0.0011779900000000 ] - [ -0.0017000700000000, -0.0020837900000000, 0.0008691800000000 ] - [ -0.0010570500000000, -0.0020782900000000, -0.0026370900000000 ] - [ 0.0013520700000000, -0.0022960200000000, 0.0007964300000000 ] - [ 0.0024175800000000, -0.0433943900000000, -0.0054028100000000 ] - [ -0.0020034300000000, 0.0038517200000000, 0.0008610400000000 ] - [ -0.0021517800000000, 0.0035318900000000, -0.0000009500000000 ] - [ -0.0002633300000000, 0.0015249600000000, -0.0000692700000000 ] - [ -0.0030730800000000, 0.0062730300000000, -0.0001774900000000 ] - [ 0.0007461600000000, -0.0013903400000000, 0.0039863400000000 ] - [ -0.0000135800000000, -0.0008420700000000, -0.0005222200000000 ] - [ -0.0058571300000000, 0.0083658100000000, -0.0008498400000000 ] - [ -0.0002471300000000, 0.0005062100000000, -0.0004321300000000 ] - [ -0.0000202100000000, -0.0000466000000000, 0.0001088600000000 ] - [ 0.0005954200000000, -0.0010489400000000, -0.0037737700000000 ] - [ -0.0002796000000000, 0.0062546900000000, -0.0011572700000000 ] - [ -0.0006340100000000, 0.0040013800000000, 0.0016818200000000 ] - [ -0.0032680300000000, -0.0108043700000000, -0.0015409100000000 ] - [ -0.0003844100000000, -0.0074002000000000, 0.0001450700000000 ] - [ 0.0030797600000000, -0.0051733400000000, -0.0012613900000000 ] - [ 0.0003477900000000, 0.0011539200000000, -0.0017609500000000 ] - [ -0.0004946700000000, -0.0014529400000000, -0.0019436500000000 ] - [ -0.0000539200000000, -0.0015085400000000, -0.0012152200000000 ] - [ -0.0000775900000000, -0.0017779100000000, 0.0008869400000000 ] - [ -0.0121902000000000, -0.0256589500000000, 0.0064823900000000 ] - [ -0.0017304500000000, -0.0013715800000000, 0.0023725300000000 ] - [ -0.0011583900000000, -0.0001254400000000, 0.0007574700000000 ] - [ -0.0019165200000000, -0.0033799300000000, -0.0002520200000000 ] - [ 0.0010555000000000, 0.0017998500000000, -0.0012611100000000 ] - [ -0.0028969500000000, -0.0072611700000000, -0.0091572000000000 ] - [ -0.0032950300000000, -0.0072946900000000, 0.0032818700000000 ] - [ 0.0012638500000000, -0.0021498700000000, 0.0007036800000000 ] - [ 0.0003456000000000, -0.0020752300000000, 0.0015384200000000 ] - [ -0.0006528800000000, -0.0006458700000000, 0.0022211700000000 ] - [ -0.0009171500000000, 0.0000512500000000, -0.0002991600000000 ] - [ 0.0001164600000000, 0.0001523000000000, -0.0005055700000000 ] - [ -0.0002422500000000, -0.0026440900000000, -0.0004046500000000 ] - [ 0.0052300000000000, -0.0049512500000000, -0.0021821800000000 ] - [ 0.0001916200000000, -0.0007867700000000, 0.0000453100000000 ] - [ -0.0001528700000000, -0.0039957800000000, 0.0007988700000000 ] - [ -0.0000117400000000, -0.0006876200000000, -0.0000572700000000 ] - [ 0.0004531500000000, 0.0002388600000000, -0.0006922300000000 ] - [ 0.0033733500000000, -0.0021230400000000, 0.0026103200000000 ] - [ 0.0002391200000000, 0.0083255000000000, 0.0007287800000000 ] - [ -0.0036338100000000, 0.0146847300000000, -0.0117796800000000 ] - [ -0.0037716500000000, -0.0103108900000000, 0.0111721800000000 ] - [ 0.0000765900000000, -0.0071491200000000, -0.0014473100000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0017280700000000, 0.0002390400000000, 0.0202241800000000 ] - [ -0.0020035100000000, 0.0000529100000000, -0.0032426000000000 ] - [ 0.0011158500000000, 0.0030862600000000, -0.0030739900000000 ] - [ 0.0021481800000000, -0.0024681300000000, -0.0031508100000000 ] - [ 0.0005514800000000, -0.0004030000000000, -0.0023936400000000 ] - [ 0.0010014200000000, -0.0020968200000000, 0.0012161100000000 ] - [ -0.0023384400000000, -0.0012772000000000, 0.0024895900000000 ] - [ -0.0006632400000000, 0.0012980600000000, -0.0030381700000000 ] - [ 0.0052556100000000, 0.0142479800000000, 0.0238565800000000 ] - [ 0.0009051400000000, 0.0008774200000000, -0.0041395300000000 ] - [ -0.0007036100000000, -0.0002800300000000, -0.0021794400000000 ] - [ -0.0006050400000000, -0.0014395600000000, 0.0023318300000000 ] - [ -0.0022418500000000, -0.0001683100000000, 0.0060029600000000 ] - [ -0.0019635800000000, -0.0000766100000000, -0.0029189500000000 ] - [ 0.0028485100000000, -0.0021636800000000, -0.0015416700000000 ] - [ 0.0010565000000000, 0.0018552400000000, -0.0014353000000000 ] - [ 0.0007463100000000, -0.0010163500000000, -0.0029443700000000 ] - [ -0.0002502800000000, 0.0028806600000000, 0.0033005900000000 ] - [ -0.0014179900000000, 0.0020885800000000, 0.0031796700000000 ] - [ -0.0004476200000000, 0.0000924000000000, -0.0024822700000000 ] - [ 0.0011354500000000, 0.0014282900000000, 0.0027111800000000 ] - [ 0.0005998700000000, 0.0000748900000000, -0.0022498100000000 ] - [ -0.0008488100000000, -0.0009579200000000, -0.0046696600000000 ] - [ -0.0005460000000000, 0.0071244400000000, 0.0107453000000000 ] - [ 0.0025959700000000, 0.0040914100000000, 0.0189809800000000 ] - [ -0.0013510400000000, 0.0013826300000000, -0.0059497800000000 ] - [ 0.0061357100000000, 0.0052105800000000, -0.0053435400000000 ] - [ 0.0004456700000000, -0.0066692300000000, -0.0104777800000000 ] - [ 0.0004322100000000, -0.0002441000000000, 0.0067490200000000 ] - [ -0.0015844200000000, 0.0005814900000000, -0.0044090500000000 ] - [ -0.0014456700000000, -0.0045793700000000, -0.0019351300000000 ] - [ 0.0044763200000000, 0.0038688600000000, -0.0008968700000000 ] - [ -0.0008280900000000, -0.0001276400000000, -0.0082382000000000 ] - [ -0.0001765900000000, 0.0019232600000000, 0.0004102200000000 ] - [ 0.0007559700000000, -0.0035914000000000, -0.0006140100000000 ] - [ -0.0010968600000000, 0.0003188000000000, -0.0007847300000000 ] - [ 0.0003588200000000, -0.0014585900000000, 0.0031000500000000 ] - [ -0.0003563900000000, -0.0013127600000000, 0.0040945400000000 ] - [ -0.0029447800000000, -0.0018378100000000, 0.0100636700000000 ] - [ 0.0001730000000000, 0.0024825100000000, 0.0051948300000000 ] - [ -0.0270009600000000, -0.0279651700000000, -0.0973000300000000 ] - [ 0.0015173200000000, 0.0024667800000000, 0.0011715300000000 ] - [ -0.0027610400000000, -0.0039256300000000, -0.0002106800000000 ] - [ -0.0002891200000000, -0.0004256700000000, -0.0001972400000000 ] - [ 0.0010538100000000, -0.0020750300000000, 0.0025248400000000 ] - [ 0.0017855400000000, 0.0041487700000000, -0.0078528000000000 ] - [ -0.0011029100000000, 0.0021461500000000, 0.0023685600000000 ] - [ -0.0003570000000000, 0.0012756000000000, 0.0036539000000000 ] - [ 0.0002645500000000, 0.0005618300000000, 0.0020058400000000 ] - [ -0.0102099000000000, 0.0020930200000000, 0.0038517700000000 ] - [ 0.0001954500000000, -0.0015018000000000, -0.0027134300000000 ] - [ 0.0001493300000000, -0.0005555000000000, 0.0018964600000000 ] - [ 0.0158593200000000, -0.0009189800000000, 0.0047955900000000 ] - [ -0.0000412600000000, 0.0000195800000000, 0.0019012100000000 ] - [ -0.0001448700000000, -0.0002097400000000, 0.0016720100000000 ] - [ -0.0002277300000000, 0.0009718000000000, -0.0014013900000000 ] - [ 0.0001653500000000, 0.0074696500000000, 0.0026258000000000 ] - [ -0.0001572100000000, 0.0074185400000000, -0.0022491400000000 ] - [ 0.0030015000000000, -0.0027144600000000, -0.0028034900000000 ] - [ -0.0004611300000000, -0.0077610100000000, 0.0028889700000000 ] - [ -0.0001080400000000, 0.0017828200000000, -0.0033718700000000 ] - [ -0.0001491900000000, 0.0019988500000000, 0.0000674700000000 ] - [ 0.0001408200000000, -0.0014068500000000, -0.0005816700000000 ] - [ -0.0000666100000000, -0.0023935100000000, -0.0007404600000000 ] - [ 0.0005002000000000, -0.0011058000000000, 0.0035810700000000 ] - [ -0.0020479800000000, -0.0066940100000000, -0.0056870100000000 ] - [ 0.0006482900000000, 0.0027374200000000, 0.0016443000000000 ] - [ -0.0006931100000000, 0.0007456000000000, 0.0020819300000000 ] - [ 0.0007699000000000, 0.0015446800000000, -0.0026793100000000 ] - [ 0.0015193200000000, 0.0025491700000000, 0.0004997900000000 ] - [ 0.0002313200000000, 0.0020024000000000, 0.0059166300000000 ] - [ -0.0045744900000000, -0.0104071100000000, 0.0058394700000000 ] - [ 0.0010890300000000, -0.0019816300000000, 0.0026290900000000 ] - [ 0.0014714900000000, -0.0028230400000000, -0.0023230500000000 ] - [ -0.0014430600000000, 0.0035070000000000, 0.0007740200000000 ] - [ -0.0012608700000000, 0.0010050400000000, 0.0011202500000000 ] - [ -0.0001436800000000, 0.0009090100000000, 0.0014963500000000 ] - [ 0.0001823000000000, 0.0007954000000000, -0.0013692900000000 ] - [ -0.0034615400000000, 0.0035397800000000, -0.0009559100000000 ] - [ 0.0003279800000000, -0.0012444500000000, 0.0016751200000000 ] - [ 0.0001359800000000, 0.0001004600000000, -0.0015052300000000 ] - [ 0.0001065900000000, 0.0000229600000000, 0.0013831200000000 ] - [ -0.0005057100000000, 0.0005147900000000, 0.0016135700000000 ] - [ 0.0030782400000000, -0.0046873500000000, -0.0009822400000000 ] - [ -0.0005446700000000, 0.0067964100000000, 0.0043814800000000 ] - [ 0.0194754000000000, 0.0165088800000000, 0.0186858500000000 ] - [ -0.0034649700000000, -0.0114303400000000, -0.0009961800000000 ] - [ 0.0003518600000000, -0.0064425100000000, 0.0046323900000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0023032700000000, -0.0001877700000000, -0.0202439700000000 ] - [ -0.0020120900000000, -0.0000456400000000, 0.0032464500000000 ] - [ 0.0028965200000000, -0.0030672900000000, 0.0030914000000000 ] - [ 0.0018642300000000, 0.0024996600000000, 0.0031361500000000 ] - [ 0.0007453600000000, -0.0007984300000000, 0.0021911800000000 ] - [ 0.0002976000000000, 0.0008576600000000, -0.0014857400000000 ] - [ 0.0010291900000000, 0.0025099900000000, -0.0026512600000000 ] - [ -0.0006340100000000, -0.0001000000000000, 0.0028337400000000 ] - [ -0.0036671700000000, -0.0118578700000000, -0.0226840000000000 ] - [ 0.0003903800000000, 0.0003230600000000, 0.0043645400000000 ] - [ -0.0005894500000000, -0.0009181300000000, 0.0023926400000000 ] - [ -0.0006981300000000, 0.0001918200000000, -0.0022011200000000 ] - [ -0.0017699500000000, 0.0001410200000000, -0.0060036100000000 ] - [ -0.0020518100000000, 0.0000723300000000, 0.0029200400000000 ] - [ 0.0011735100000000, 0.0021452600000000, 0.0015466300000000 ] - [ 0.0029715900000000, -0.0018805600000000, 0.0014287400000000 ] - [ 0.0005537000000000, -0.0001775100000000, 0.0027410100000000 ] - [ 0.0015520500000000, -0.0040671000000000, -0.0035612300000000 ] - [ 0.0001187600000000, -0.0009159600000000, -0.0033315700000000 ] - [ -0.0008527300000000, 0.0011034000000000, 0.0022732400000000 ] - [ 0.0001628000000000, -0.0002671600000000, -0.0024322600000000 ] - [ 0.0007007600000000, 0.0011227000000000, 0.0024481300000000 ] - [ -0.0004517400000000, -0.0002367000000000, 0.0048704300000000 ] - [ -0.0006407600000000, -0.0077150000000000, -0.0117462900000000 ] - [ -0.0052082000000000, -0.0040393600000000, -0.0188767400000000 ] - [ -0.0013609900000000, -0.0013792700000000, 0.0059512600000000 ] - [ -0.0033673500000000, -0.0051429200000000, 0.0053770500000000 ] - [ 0.0022878000000000, 0.0067240400000000, 0.0104981300000000 ] - [ -0.0031244200000000, 0.0002202100000000, -0.0067205000000000 ] - [ -0.0011331500000000, -0.0005858200000000, 0.0044084600000000 ] - [ 0.0041297200000000, 0.0045390300000000, 0.0019321100000000 ] - [ -0.0018115100000000, -0.0039315600000000, 0.0008819000000000 ] - [ 0.0011298500000000, 0.0033779100000000, 0.0054022100000000 ] - [ 0.0003659400000000, 0.0013711900000000, -0.0032290300000000 ] - [ -0.0009510800000000, 0.0002934400000000, -0.0022181000000000 ] - [ 0.0009169400000000, -0.0036326900000000, -0.0020175200000000 ] - [ -0.0001791500000000, -0.0018479900000000, -0.0002844600000000 ] - [ 0.0007341600000000, -0.0017410100000000, -0.0012217900000000 ] - [ 0.0027205800000000, 0.0050856900000000, -0.0071479400000000 ] - [ -0.0003721200000000, 0.0007909600000000, -0.0024025000000000 ] - [ 0.0288529800000000, 0.0302266800000000, 0.0955942700000000 ] - [ 0.0010368000000000, 0.0020170700000000, -0.0031047500000000 ] - [ 0.0002016900000000, -0.0005636700000000, -0.0017357000000000 ] - [ -0.0022720000000000, -0.0040724400000000, -0.0017225200000000 ] - [ 0.0014868600000000, -0.0023988000000000, -0.0005909700000000 ] - [ 0.0007495600000000, -0.0084169600000000, 0.0098701500000000 ] - [ -0.0014463300000000, 0.0023244500000000, -0.0004415300000000 ] - [ -0.0021963200000000, 0.0032062000000000, -0.0017305000000000 ] - [ -0.0002590500000000, 0.0011172900000000, -0.0020099000000000 ] - [ 0.0103408700000000, -0.0004303900000000, -0.0038456000000000 ] - [ -0.0001930600000000, -0.0001795000000000, 0.0026672300000000 ] - [ -0.0001482500000000, -0.0011326300000000, -0.0018938400000000 ] - [ -0.0156737100000000, 0.0007555500000000, -0.0048132200000000 ] - [ 0.0000461500000000, -0.0001582700000000, -0.0019026700000000 ] - [ 0.0001482700000000, 0.0003463800000000, -0.0016772700000000 ] - [ 0.0002312500000000, -0.0008336200000000, 0.0014562300000000 ] - [ -0.0001626500000000, 0.0069332600000000, -0.0026302600000000 ] - [ 0.0001566300000000, 0.0070060500000000, 0.0022715700000000 ] - [ -0.0029509200000000, -0.0116407400000000, 0.0027854100000000 ] - [ 0.0004700800000000, -0.0066457600000000, -0.0028964600000000 ] - [ 0.0002829200000000, 0.0015344100000000, 0.0005437800000000 ] - [ 0.0003416100000000, 0.0012918600000000, -0.0028865500000000 ] - [ -0.0003296400000000, -0.0018844000000000, -0.0022422300000000 ] - [ -0.0001123600000000, -0.0009054300000000, -0.0020715300000000 ] - [ -0.0003137900000000, -0.0021904600000000, -0.0007618700000000 ] - [ 0.0022039700000000, 0.0033177200000000, 0.0085477700000000 ] - [ -0.0008213100000000, 0.0005807600000000, 0.0011620100000000 ] - [ 0.0005095100000000, 0.0025618600000000, 0.0007516200000000 ] - [ 0.0017740100000000, 0.0029564700000000, 0.0007451000000000 ] - [ 0.0010304100000000, 0.0019326100000000, -0.0024302700000000 ] - [ -0.0027531800000000, -0.0064483400000000, -0.0078049200000000 ] - [ 0.0020869500000000, 0.0060710800000000, -0.0078829500000000 ] - [ 0.0014526500000000, -0.0024917400000000, -0.0006954200000000 ] - [ 0.0010640100000000, -0.0016489300000000, 0.0042574500000000 ] - [ -0.0010985800000000, 0.0009798200000000, 0.0011472300000000 ] - [ -0.0012899800000000, 0.0034985600000000, 0.0008282200000000 ] - [ 0.0001427400000000, 0.0007810400000000, -0.0014984000000000 ] - [ -0.0001811800000000, 0.0009160600000000, 0.0013858900000000 ] - [ 0.0034271900000000, -0.0052052400000000, 0.0009369500000000 ] - [ -0.0003330100000000, -0.0004371300000000, -0.0016767200000000 ] - [ -0.0001376300000000, -0.0002125600000000, 0.0014912600000000 ] - [ -0.0001057300000000, -0.0001544300000000, -0.0013823400000000 ] - [ 0.0005021100000000, -0.0003776700000000, -0.0016108000000000 ] - [ -0.0031210100000000, 0.0048625700000000, 0.0010031200000000 ] - [ 0.0005368500000000, 0.0076018400000000, -0.0043791100000000 ] - [ -0.0198182200000000, -0.0022313000000000, -0.0189144100000000 ] - [ 0.0034369700000000, -0.0030208600000000, 0.0009467100000000 ] - [ -0.0003575500000000, -0.0079719800000000, -0.0046350600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0017618500000000, -0.0003525200000000, 0.0005956200000000 ] - [ 0.0110409600000000, -0.0010766800000000, 0.0006139500000000 ] - [ 0.0150547900000000, 0.0010426700000000, 0.0005037300000000 ] - [ 0.0022621900000000, 0.0003631600000000, 0.0006161600000000 ] - [ 0.0006153800000000, -0.0013945200000000, -0.0002665200000000 ] - [ 0.0006536300000000, -0.0005796800000000, 0.0002028900000000 ] - [ -0.0002285200000000, -0.0008066900000000, 0.0026642900000000 ] - [ 0.0000553800000000, -0.0001007600000000, -0.0025658800000000 ] - [ 0.0013255700000000, 0.0013018600000000, -0.0023385600000000 ] - [ 0.0010389800000000, 0.0020036800000000, 0.0028588300000000 ] - [ -0.0006270300000000, 0.0001730300000000, -0.0000516200000000 ] - [ -0.0006385000000000, -0.0006168100000000, 0.0004096400000000 ] - [ -0.0021092500000000, 0.0000204900000000, 0.0001349700000000 ] - [ -0.0031683800000000, -0.0003515600000000, -0.0000014800000000 ] - [ 0.0008480200000000, 0.0003067200000000, 0.0000494700000000 ] - [ 0.0019064600000000, -0.0000231300000000, 0.0001304900000000 ] - [ 0.0189711100000000, -0.0024444800000000, 0.0008583900000000 ] - [ 0.0006458100000000, -0.0006187100000000, 0.0001262800000000 ] - [ -0.0000842800000000, 0.0005987400000000, -0.0005103300000000 ] - [ -0.0012162200000000, 0.0001253000000000, 0.0002145300000000 ] - [ 0.0001087600000000, 0.0010467100000000, 0.0004230200000000 ] - [ 0.0012425700000000, 0.0005749600000000, -0.0003122200000000 ] - [ 0.0157095600000000, 0.0023249200000000, 0.0009660800000000 ] - [ -0.0006552600000000, -0.0005649400000000, 0.0003337100000000 ] - [ -0.0019909100000000, -0.0000426000000000, 0.0002114800000000 ] - [ -0.0144636200000000, -0.0002784700000000, -0.0000906600000000 ] - [ -0.0117218900000000, 0.0003905400000000, -0.0000259800000000 ] - [ 0.0007314300000000, 0.0000445400000000, 0.0001976200000000 ] - [ -0.0010443700000000, 0.0000547100000000, 0.0003209000000000 ] - [ 0.0048681700000000, 0.0004674000000000, -0.0001740000000000 ] - [ 0.0075638600000000, -0.0004960600000000, -0.0001659600000000 ] - [ 0.0016698500000000, -0.0000630800000000, 0.0003118300000000 ] - [ 0.0003235200000000, 0.0013734100000000, -0.0019710000000000 ] - [ 0.0082834700000000, -0.0014594600000000, 0.0049934500000000 ] - [ 0.0012779900000000, -0.0015803000000000, -0.0009811600000000 ] - [ 0.0000084400000000, -0.0016474400000000, -0.0015605600000000 ] - [ 0.0014515200000000, -0.0017234000000000, 0.0018410800000000 ] - [ 0.0002092000000000, -0.0016293300000000, 0.0012579300000000 ] - [ 0.0080570700000000, 0.0047065700000000, 0.0077353300000000 ] - [ 0.0001304300000000, 0.0019033700000000, 0.0008497300000000 ] - [ 0.0012813100000000, 0.0024946300000000, -0.0007047200000000 ] - [ 0.0112305700000000, 0.0052595500000000, -0.0111713800000000 ] - [ -0.0001609700000000, -0.0029811700000000, -0.0011621600000000 ] - [ -0.0012806600000000, -0.0022167100000000, -0.0011155600000000 ] - [ 0.0024303600000000, -0.0014907500000000, 0.0007754900000000 ] - [ 0.0012675100000000, -0.0022482300000000, 0.0008171000000000 ] - [ 0.0087099400000000, -0.0008248600000000, -0.0093777000000000 ] - [ -0.0012617100000000, 0.0019641500000000, 0.0012274200000000 ] - [ -0.1098644500000000, -0.0004211100000000, 0.0105199300000000 ] - [ -0.0000609300000000, 0.0008385200000000, -0.0002703200000000 ] - [ -0.0000252000000000, -0.0023327800000000, -0.0021903300000000 ] - [ -0.0000495200000000, 0.0007060400000000, -0.0022738700000000 ] - [ -0.0014186900000000, 0.0003153000000000, -0.0001326400000000 ] - [ -0.0014196900000000, -0.0004792500000000, -0.0001690000000000 ] - [ -0.0045226000000000, 0.0001609800000000, 0.0002709400000000 ] - [ 0.0000011700000000, 0.0000700000000000, -0.0002811700000000 ] - [ -0.0007340200000000, 0.0072089600000000, 0.0005021800000000 ] - [ -0.0000797600000000, 0.0072054500000000, -0.0002469300000000 ] - [ -0.0009112700000000, -0.0071421700000000, -0.0001284800000000 ] - [ -0.0009145400000000, -0.0072625500000000, -0.0001129400000000 ] - [ 0.0000392400000000, 0.0015793500000000, -0.0015348900000000 ] - [ -0.0002512900000000, 0.0015779100000000, -0.0013259600000000 ] - [ -0.0022147700000000, 0.0042441900000000, -0.0051387500000000 ] - [ -0.0002605400000000, -0.0014072400000000, -0.0013360200000000 ] - [ -0.0019547700000000, -0.0075117000000000, -0.0022888800000000 ] - [ -0.0000645300000000, -0.0018741200000000, 0.0014773200000000 ] - [ -0.0004456300000000, 0.0017114100000000, 0.0014873000000000 ] - [ -0.0001619900000000, 0.0017019900000000, 0.0012837500000000 ] - [ 0.0012350900000000, 0.0021140100000000, -0.0011074800000000 ] - [ 0.0006009800000000, 0.0024800100000000, -0.0007800900000000 ] - [ -0.0022835000000000, -0.0074628900000000, 0.0024554100000000 ] - [ -0.0013206900000000, -0.0024186500000000, -0.0012941400000000 ] - [ 0.0001966900000000, 0.0030422900000000, 0.0044341800000000 ] - [ 0.0012105200000000, -0.0020374600000000, 0.0006317200000000 ] - [ -0.0019321400000000, 0.0019965300000000, 0.0011456200000000 ] - [ -0.0013014600000000, 0.0023524900000000, 0.0008207900000000 ] - [ -0.0003933000000000, 0.0008611000000000, -0.0001006600000000 ] - [ 0.0000150700000000, 0.0008428500000000, -0.0001195400000000 ] - [ 0.0007894600000000, -0.0008362800000000, 0.0000724800000000 ] - [ 0.0007905800000000, -0.0008474100000000, 0.0000864200000000 ] - [ 0.0000883600000000, -0.0001943600000000, -0.0000077600000000 ] - [ 0.0000902200000000, 0.0000725400000000, 0.0000023100000000 ] - [ 0.0295776300000000, 0.0002100300000000, -0.0019504900000000 ] - [ 0.0000897200000000, 0.0000680100000000, -0.0001164800000000 ] - [ 0.0075385900000000, 0.0071623700000000, 0.0001254500000000 ] - [ 0.0001463500000000, 0.0072032100000000, -0.0002972100000000 ] - [ 0.0008069100000000, -0.0070824100000000, 0.0000866900000000 ] - [ 0.0008082600000000, -0.0073439000000000, 0.0001076200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0023100600000000, 0.0013007700000000, -0.0015502000000000 ] - [ -0.0014095200000000, 0.0157636600000000, -0.0013125700000000 ] - [ 0.0014095200000000, 0.0157636600000000, 0.0013125700000000 ] - [ 0.0023100600000000, 0.0013007700000000, 0.0015502000000000 ] - [ -0.0049886800000000, -0.0079221200000000, -0.0003533400000000 ] - [ 0.0004638000000000, -0.0012586200000000, -0.0001430200000000 ] - [ -0.0006456700000000, 0.0032592000000000, 0.0026015400000000 ] - [ -0.0003832300000000, 0.0028773300000000, -0.0026879900000000 ] - [ 0.0003832300000000, 0.0028773300000000, 0.0026879900000000 ] - [ 0.0006456700000000, 0.0032592000000000, -0.0026015400000000 ] - [ 0.0049886800000000, -0.0079221200000000, 0.0003533400000000 ] - [ -0.0004638000000000, -0.0012586200000000, 0.0001430200000000 ] - [ -0.0019628300000000, -0.0004805800000000, 0.0006241100000000 ] - [ -0.0018278200000000, -0.0045052100000000, -0.0032938700000000 ] - [ 0.0018278200000000, -0.0045052100000000, 0.0032938700000000 ] - [ 0.0019628300000000, -0.0004805800000000, -0.0006241100000000 ] - [ 0.0096416200000000, 0.0120359400000000, 0.0008689000000000 ] - [ 0.0008103500000000, 0.0000071500000000, -0.0000826900000000 ] - [ -0.0024919700000000, -0.0019877400000000, -0.0001853700000000 ] - [ -0.0023212700000000, -0.0021834400000000, 0.0002909100000000 ] - [ 0.0023212700000000, -0.0021834400000000, -0.0002909100000000 ] - [ 0.0024919700000000, -0.0019877400000000, 0.0001853700000000 ] - [ -0.0096416200000000, 0.0120359400000000, -0.0008689000000000 ] - [ -0.0008103500000000, 0.0000071500000000, 0.0000826900000000 ] - [ -0.0014635600000000, 0.0009232900000000, -0.0002661500000000 ] - [ -0.0028165400000000, 0.0065069300000000, -0.0007717700000000 ] - [ 0.0028165400000000, 0.0065069300000000, 0.0007717700000000 ] - [ 0.0014635600000000, 0.0009232900000000, 0.0002661500000000 ] - [ -0.0012695600000000, -0.0013482800000000, 0.0014796300000000 ] - [ -0.0025121300000000, -0.0110900600000000, -0.0029465900000000 ] - [ 0.0025121300000000, -0.0110900600000000, 0.0029465900000000 ] - [ 0.0012695600000000, -0.0013482800000000, -0.0014796300000000 ] - [ 0.0002748200000000, 0.0009269900000000, -0.0017125900000000 ] - [ 0.0010986300000000, -0.0023216700000000, -0.0000043300000000 ] - [ 0.0023682100000000, -0.0022257700000000, -0.0005089300000000 ] - [ 0.0001573300000000, -0.0016389400000000, -0.0015799200000000 ] - [ -0.0023682100000000, -0.0022257700000000, 0.0005089300000000 ] - [ -0.0001573300000000, -0.0016389400000000, 0.0015799200000000 ] - [ -0.0010986300000000, -0.0023216700000000, 0.0000043300000000 ] - [ -0.0002748200000000, 0.0009269900000000, 0.0017125900000000 ] - [ 0.0013653700000000, 0.0015416400000000, -0.0012440300000000 ] - [ 0.0026610900000000, -0.0032045100000000, 0.0002684600000000 ] - [ -0.0056321500000000, -0.0016551700000000, -0.0003101500000000 ] - [ -0.0017264400000000, -0.0022259600000000, -0.0012566400000000 ] - [ 0.0056321500000000, -0.0016551700000000, 0.0003101500000000 ] - [ 0.0017264400000000, -0.0022259600000000, 0.0012566400000000 ] - [ -0.0026610900000000, -0.0032045100000000, -0.0002684600000000 ] - [ -0.0013653700000000, 0.0015416400000000, 0.0012440300000000 ] - [ 0.0000000000000000, -0.0909484200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002723500000000, 0.0000000000000000 ] - [ 0.0015165000000000, 0.0044607700000000, 0.0069516700000000 ] - [ -0.0015165000000000, 0.0044607700000000, -0.0069516700000000 ] - [ 0.0002611200000000, -0.0036627000000000, 0.0013300400000000 ] - [ -0.0002611200000000, -0.0036627000000000, -0.0013300400000000 ] - [ 0.0000000000000000, 0.0284215100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003255000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0113263600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0076629500000000, 0.0000000000000000 ] - [ 0.0000048400000000, -0.0068978200000000, -0.0025294700000000 ] - [ -0.0000048400000000, -0.0068978200000000, 0.0025294700000000 ] - [ -0.0000458900000000, 0.0025030500000000, -0.0013079700000000 ] - [ -0.0013381900000000, 0.0056511800000000, -0.0010808300000000 ] - [ 0.0002731500000000, 0.0052378500000000, -0.0075185800000000 ] - [ -0.0000829100000000, -0.0017266700000000, -0.0010432800000000 ] - [ -0.0002731500000000, 0.0052378500000000, 0.0075185800000000 ] - [ 0.0000829100000000, -0.0017266700000000, 0.0010432800000000 ] - [ 0.0013381900000000, 0.0056511800000000, 0.0010808300000000 ] - [ 0.0000458900000000, 0.0025030500000000, 0.0013079700000000 ] - [ 0.0013287500000000, 0.0029191600000000, -0.0009028300000000 ] - [ 0.0020338400000000, 0.0057098600000000, -0.0010233800000000 ] - [ -0.0015453700000000, 0.0018941900000000, -0.0053473500000000 ] - [ -0.0012791000000000, -0.0022825900000000, -0.0005638300000000 ] - [ 0.0015453700000000, 0.0018941900000000, 0.0053473500000000 ] - [ 0.0012791000000000, -0.0022825900000000, 0.0005638300000000 ] - [ -0.0020338400000000, 0.0057098600000000, 0.0010233800000000 ] - [ -0.0013287500000000, 0.0029191600000000, 0.0009028300000000 ] - [ 0.0000000000000000, 0.0053853700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011747800000000, 0.0000000000000000 ] - [ -0.0000050700000000, -0.0011615900000000, -0.0013709100000000 ] - [ 0.0000050700000000, -0.0011615900000000, 0.0013709100000000 ] - [ -0.0000505200000000, 0.0016401800000000, -0.0008691100000000 ] - [ 0.0000505200000000, 0.0016401800000000, 0.0008691100000000 ] - [ 0.0000000000000000, 0.0131042200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001258400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0013174400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0069376600000000, 0.0000000000000000 ] - [ -0.0002090600000000, -0.0078066600000000, 0.0004309100000000 ] - [ 0.0002090600000000, -0.0078066600000000, -0.0004309100000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0016974100000000, -0.0013043500000000, 0.0015510700000000 ] - [ -0.0027116100000000, -0.0161830900000000, 0.0021166000000000 ] - [ 0.0027116100000000, -0.0161830900000000, -0.0021166000000000 ] - [ 0.0016974100000000, -0.0013043500000000, -0.0015510700000000 ] - [ 0.0063289200000000, 0.0067351900000000, 0.0001457000000000 ] - [ 0.0008341000000000, 0.0000590600000000, -0.0000633800000000 ] - [ -0.0006583700000000, -0.0020438800000000, -0.0028143200000000 ] - [ -0.0009199400000000, -0.0016655600000000, 0.0024867700000000 ] - [ 0.0009199400000000, -0.0016655600000000, -0.0024867700000000 ] - [ 0.0006583700000000, -0.0020438800000000, 0.0028143200000000 ] - [ -0.0063289200000000, 0.0067351900000000, -0.0001457000000000 ] - [ -0.0008341000000000, 0.0000590600000000, 0.0000633800000000 ] - [ -0.0020435800000000, 0.0004812700000000, -0.0006242400000000 ] - [ -0.0021797000000000, 0.0045108600000000, 0.0032896500000000 ] - [ 0.0021797000000000, 0.0045108600000000, -0.0032896500000000 ] - [ 0.0020435800000000, 0.0004812700000000, 0.0006242400000000 ] - [ -0.0077330800000000, -0.0130417800000000, -0.0010493300000000 ] - [ 0.0004886900000000, -0.0011955200000000, -0.0001253200000000 ] - [ 0.0011961800000000, 0.0031720300000000, -0.0000156600000000 ] - [ 0.0010261700000000, 0.0033679900000000, -0.0005038700000000 ] - [ -0.0010261700000000, 0.0033679900000000, 0.0005038700000000 ] - [ -0.0011961800000000, 0.0031720300000000, 0.0000156600000000 ] - [ 0.0077330800000000, -0.0130417800000000, 0.0010493300000000 ] - [ -0.0004886900000000, -0.0011955200000000, 0.0001253200000000 ] - [ -0.0012577000000000, -0.0009306800000000, 0.0002611500000000 ] - [ 0.0000921200000000, -0.0065781800000000, 0.0007626400000000 ] - [ -0.0000921200000000, -0.0065781800000000, -0.0007626400000000 ] - [ 0.0012577000000000, -0.0009306800000000, -0.0002611500000000 ] - [ -0.0014476500000000, 0.0013488000000000, -0.0014723400000000 ] - [ -0.0002120900000000, 0.0110806900000000, 0.0029173100000000 ] - [ 0.0002120900000000, 0.0110806900000000, -0.0029173100000000 ] - [ 0.0014476500000000, 0.0013488000000000, 0.0014723400000000 ] - [ -0.0000845700000000, 0.0023606000000000, -0.0011008100000000 ] - [ -0.0009425200000000, 0.0056086200000000, -0.0028362500000000 ] - [ -0.0025776600000000, -0.0010407200000000, -0.0023142700000000 ] - [ -0.0003571100000000, -0.0016436700000000, -0.0012387900000000 ] - [ 0.0025776600000000, -0.0010407200000000, 0.0023142700000000 ] - [ 0.0003571100000000, -0.0016436700000000, 0.0012387900000000 ] - [ 0.0009425200000000, 0.0056086200000000, 0.0028362500000000 ] - [ 0.0000845700000000, 0.0023606000000000, 0.0011008100000000 ] - [ 0.0011738500000000, 0.0029261000000000, -0.0006851200000000 ] - [ -0.0000666700000000, 0.0076856800000000, -0.0022523700000000 ] - [ 0.0031101600000000, -0.0027917300000000, -0.0016303500000000 ] - [ -0.0008125300000000, -0.0022420900000000, -0.0006770300000000 ] - [ -0.0031101600000000, -0.0027917300000000, 0.0016303500000000 ] - [ 0.0008125300000000, -0.0022420900000000, 0.0006770300000000 ] - [ 0.0000666700000000, 0.0076856800000000, 0.0022523700000000 ] - [ -0.0011738500000000, 0.0029261000000000, 0.0006851200000000 ] - [ 0.0000000000000000, 0.0935850100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0014061500000000, 0.0000000000000000 ] - [ -0.0015235000000000, -0.0061627900000000, -0.0069602300000000 ] - [ 0.0015235000000000, -0.0061627900000000, 0.0069602300000000 ] - [ -0.0002630100000000, 0.0035321300000000, -0.0013221300000000 ] - [ 0.0002630100000000, 0.0035321300000000, 0.0013221300000000 ] - [ 0.0000000000000000, -0.0287243500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001893500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0030617800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0067471400000000, 0.0000000000000000 ] - [ -0.0000054700000000, -0.0075181500000000, 0.0025204100000000 ] - [ 0.0000054700000000, -0.0075181500000000, -0.0025204100000000 ] - [ 0.0002403700000000, 0.0007792600000000, -0.0015128400000000 ] - [ 0.0015279800000000, -0.0023627300000000, -0.0017291100000000 ] - [ -0.0004330300000000, -0.0085045800000000, 0.0046673900000000 ] - [ -0.0001047600000000, -0.0015663000000000, -0.0017727400000000 ] - [ 0.0004330300000000, -0.0085045800000000, -0.0046673900000000 ] - [ 0.0001047600000000, -0.0015663000000000, 0.0017727400000000 ] - [ -0.0015279800000000, -0.0023627300000000, 0.0017291100000000 ] - [ -0.0002403700000000, 0.0007792600000000, 0.0015128400000000 ] - [ 0.0012105000000000, 0.0015477000000000, -0.0010294900000000 ] - [ 0.0005075800000000, -0.0012406100000000, -0.0009001300000000 ] - [ -0.0010050500000000, -0.0063552200000000, 0.0034000800000000 ] - [ -0.0012558800000000, -0.0021823100000000, -0.0013679700000000 ] - [ 0.0010050500000000, -0.0063552200000000, -0.0034000800000000 ] - [ 0.0012558800000000, -0.0021823100000000, 0.0013679700000000 ] - [ -0.0005075800000000, -0.0012406100000000, 0.0009001300000000 ] - [ -0.0012105000000000, 0.0015477000000000, 0.0010294900000000 ] - [ 0.0000000000000000, -0.0037159800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005033800000000, 0.0000000000000000 ] - [ 0.0000057300000000, -0.0005263200000000, 0.0013661800000000 ] - [ -0.0000057300000000, -0.0005263200000000, -0.0013661800000000 ] - [ 0.0000502800000000, -0.0017748600000000, 0.0008650400000000 ] - [ -0.0000502800000000, -0.0017748600000000, -0.0008650400000000 ] - [ 0.0000000000000000, -0.0129605400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002600100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0130695800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0074720200000000, 0.0000000000000000 ] - [ 0.0002102000000000, -0.0065982700000000, -0.0004260900000000 ] - [ -0.0002102000000000, -0.0065982700000000, 0.0004260900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0024356300000000, 0.0003558600000000, -0.0063682300000000 ] - [ -0.0033279200000000, -0.0010854400000000, 0.0177578800000000 ] - [ 0.0008725200000000, 0.0000623600000000, 0.0165232300000000 ] - [ 0.0015741800000000, -0.0003588900000000, -0.0063909800000000 ] - [ 0.0005732400000000, -0.0002825800000000, 0.0058793300000000 ] - [ 0.0005709300000000, -0.0006946300000000, -0.0033901900000000 ] - [ 0.0011541600000000, 0.0043819100000000, -0.0039744600000000 ] - [ -0.0025123800000000, -0.0026233600000000, -0.0033759500000000 ] - [ -0.0011815600000000, 0.0037809900000000, -0.0031861700000000 ] - [ 0.0024819100000000, -0.0032301500000000, -0.0037552500000000 ] - [ -0.0007150300000000, -0.0008891300000000, 0.0060770100000000 ] - [ -0.0007360400000000, -0.0004921600000000, -0.0031856800000000 ] - [ -0.0019629200000000, 0.0001195200000000, -0.0026240500000000 ] - [ -0.0020769400000000, -0.0006276700000000, 0.0026258700000000 ] - [ 0.0019407800000000, 0.0006667800000000, 0.0025664600000000 ] - [ 0.0020502700000000, -0.0001180300000000, -0.0026133800000000 ] - [ 0.0012441500000000, -0.0006412500000000, 0.0147247600000000 ] - [ 0.0005800800000000, -0.0006464200000000, -0.0035032100000000 ] - [ -0.0029133300000000, -0.0019593900000000, -0.0009342700000000 ] - [ 0.0016172100000000, 0.0033119900000000, -0.0017999800000000 ] - [ 0.0029004100000000, -0.0020901500000000, -0.0015978200000000 ] - [ -0.0016303500000000, 0.0031786400000000, -0.0007144400000000 ] - [ -0.0000332800000000, -0.0005578600000000, 0.0149625500000000 ] - [ -0.0007223600000000, -0.0005525500000000, -0.0032960300000000 ] - [ -0.0014237500000000, 0.0003659400000000, -0.0051785400000000 ] - [ 0.0013512900000000, 0.0049840400000000, 0.0060836100000000 ] - [ 0.0040429700000000, -0.0050113800000000, 0.0060308400000000 ] - [ 0.0012976600000000, -0.0003685000000000, -0.0051765600000000 ] - [ -0.0013107900000000, 0.0005826700000000, -0.0036666500000000 ] - [ -0.0022810100000000, -0.0043463600000000, 0.0029174800000000 ] - [ 0.0004361900000000, 0.0043978000000000, 0.0028734800000000 ] - [ 0.0014118700000000, -0.0005747000000000, -0.0036505100000000 ] - [ -0.0006389900000000, 0.0019286100000000, 0.0007507100000000 ] - [ 0.0063950700000000, 0.0011491400000000, 0.0002831100000000 ] - [ -0.0010340300000000, 0.0012474100000000, -0.0037020700000000 ] - [ -0.0000082700000000, -0.0021767500000000, 0.0004385900000000 ] - [ -0.0008593000000000, -0.0045627900000000, -0.0009020400000000 ] - [ 0.0001759500000000, -0.0011299500000000, 0.0032564200000000 ] - [ 0.0061804400000000, 0.0021708000000000, 0.0031148100000000 ] - [ -0.0008166100000000, 0.0013846200000000, 0.0035648300000000 ] - [ 0.0020528700000000, 0.0023177300000000, 0.0010422400000000 ] - [ -0.0097755000000000, 0.0024702600000000, 0.0028853900000000 ] - [ -0.0050768800000000, 0.0017322200000000, -0.0036425100000000 ] - [ -0.0009035900000000, -0.0027751000000000, 0.0009281200000000 ] - [ -0.0025711100000000, -0.0062480300000000, -0.0017384800000000 ] - [ 0.0016542700000000, -0.0017238600000000, 0.0028615500000000 ] - [ -0.0122284100000000, 0.0020449100000000, 0.0048123400000000 ] - [ -0.0005052600000000, 0.0021831300000000, 0.0029727800000000 ] - [ 0.0105256100000000, 0.0019402000000000, -0.0827088400000000 ] - [ -0.0002719300000000, 0.0008454100000000, 0.0031835500000000 ] - [ 0.0022199600000000, 0.0060812200000000, 0.0106813000000000 ] - [ 0.0022440600000000, -0.0078316000000000, 0.0107892500000000 ] - [ 0.0002545500000000, -0.0025194000000000, 0.0062385200000000 ] - [ 0.0002568200000000, 0.0024189800000000, 0.0062921200000000 ] - [ 0.0004183300000000, 0.0001247900000000, -0.0112748800000000 ] - [ -0.0002385000000000, 0.0000632900000000, 0.0029442400000000 ] - [ 0.0002600900000000, 0.0072047000000000, -0.0040428000000000 ] - [ -0.0000360400000000, 0.0072072600000000, 0.0030310600000000 ] - [ 0.0000933600000000, -0.0085871700000000, 0.0008408100000000 ] - [ 0.0000938100000000, -0.0058299600000000, 0.0008096800000000 ] - [ 0.0000058200000000, 0.0023571600000000, 0.0001057100000000 ] - [ -0.0000137200000000, 0.0018605000000000, -0.0025087100000000 ] - [ -0.0012465800000000, -0.0054671100000000, -0.0022407100000000 ] - [ 0.0000488300000000, -0.0016928100000000, 0.0002627900000000 ] - [ -0.0010888900000000, 0.0021356800000000, 0.0005177400000000 ] - [ 0.0002243100000000, -0.0016124200000000, 0.0030819400000000 ] - [ -0.0001989300000000, 0.0014204500000000, 0.0003213200000000 ] - [ -0.0001716600000000, 0.0009396100000000, 0.0029219900000000 ] - [ 0.0013623500000000, 0.0027524400000000, 0.0005326500000000 ] - [ 0.0014848500000000, 0.0026346100000000, -0.0023484200000000 ] - [ -0.0000699700000000, -0.0044447300000000, -0.0018905200000000 ] - [ -0.0014228000000000, -0.0021996200000000, 0.0007070900000000 ] - [ 0.0025073300000000, -0.0000593100000000, -0.0000039500000000 ] - [ 0.0011372100000000, -0.0022885800000000, 0.0026436500000000 ] - [ -0.0010728600000000, 0.0018396100000000, -0.0004064400000000 ] - [ -0.0012017000000000, 0.0017370800000000, 0.0024626000000000 ] - [ -0.0001010800000000, 0.0008299700000000, -0.0025834100000000 ] - [ -0.0001189300000000, 0.0008391800000000, 0.0017729300000000 ] - [ -0.0000793500000000, -0.0022063100000000, 0.0006405000000000 ] - [ -0.0000814500000000, 0.0005312900000000, 0.0006241900000000 ] - [ -0.0000496800000000, 0.0011292400000000, 0.0004059200000000 ] - [ -0.0000508100000000, -0.0012810100000000, 0.0003917500000000 ] - [ 0.0023082300000000, -0.0000203500000000, -0.0005023000000000 ] - [ -0.0001045800000000, 0.0000691400000000, 0.0016495900000000 ] - [ -0.0002729800000000, 0.0072380600000000, -0.0085433000000000 ] - [ -0.0000034400000000, 0.0072101600000000, 0.0040161100000000 ] - [ -0.0002117000000000, -0.0070643000000000, 0.0018141900000000 ] - [ -0.0002150500000000, -0.0073556200000000, 0.0018051800000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0093433700000000, -0.0026997300000000, -0.0017616200000000 ] - [ -0.0018907000000000, -0.0001577900000000, -0.0004324700000000 ] - [ 0.0133861800000000, 0.0025654700000000, -0.0015633400000000 ] - [ 0.0021212500000000, 0.0001643800000000, -0.0004518900000000 ] - [ 0.0011193000000000, -0.0004380700000000, 0.0001309000000000 ] - [ 0.0002916800000000, -0.0007579300000000, -0.0001192900000000 ] - [ 0.0254993500000000, 0.0193072000000000, 0.0038755300000000 ] - [ -0.0006380100000000, 0.0006273500000000, -0.0003047200000000 ] - [ 0.0251599500000000, -0.0163469500000000, 0.0039781500000000 ] - [ 0.0006627900000000, 0.0005718800000000, -0.0001007600000000 ] - [ -0.0009918900000000, -0.0004594700000000, 0.0000862000000000 ] - [ -0.0001642800000000, -0.0007763500000000, 0.0003423900000000 ] - [ -0.0030954100000000, -0.0004133600000000, -0.0000047100000000 ] - [ -0.0021605700000000, -0.0000261500000000, -0.0001081300000000 ] - [ 0.0009099300000000, 0.0003720200000000, -0.0000447600000000 ] - [ 0.0018480500000000, 0.0000225500000000, -0.0001017200000000 ] - [ 0.0004414200000000, -0.0018143100000000, -0.0032563600000000 ] - [ 0.0009123100000000, -0.0012522000000000, 0.0030745300000000 ] - [ -0.0007828000000000, -0.0002369500000000, -0.0000297400000000 ] - [ -0.0006516900000000, 0.0005950700000000, -0.0003329000000000 ] - [ 0.0005643600000000, 0.0013986000000000, 0.0001740000000000 ] - [ 0.0006550100000000, 0.0005964400000000, -0.0001304700000000 ] - [ -0.0004170200000000, 0.0000754400000000, 0.0032729700000000 ] - [ -0.0008849900000000, 0.0006305900000000, -0.0030369900000000 ] - [ -0.0187669400000000, 0.0008855300000000, 0.0003367700000000 ] - [ -0.0016325300000000, 0.0000680600000000, -0.0003119700000000 ] - [ -0.0160344900000000, -0.0007884000000000, 0.0003099700000000 ] - [ 0.0010919300000000, -0.0000591500000000, -0.0002978600000000 ] - [ 0.0036626300000000, 0.0003663300000000, 0.0005675100000000 ] - [ -0.0008399700000000, 0.0000817600000000, -0.0002879600000000 ] - [ 0.0063807600000000, -0.0004144200000000, 0.0005590400000000 ] - [ 0.0018810500000000, -0.0000858600000000, -0.0002793400000000 ] - [ 0.0185631900000000, -0.0040617800000000, -0.0139125900000000 ] - [ 0.0001688400000000, 0.0015158900000000, -0.0011210000000000 ] - [ 0.0007133300000000, -0.0013526500000000, -0.0013530200000000 ] - [ 0.0000250900000000, -0.0016920100000000, -0.0013157300000000 ] - [ 0.0002004700000000, -0.0016092600000000, 0.0014997500000000 ] - [ 0.0008749500000000, -0.0019580200000000, 0.0014602000000000 ] - [ 0.0182548400000000, 0.0073031000000000, -0.0109449000000000 ] - [ -0.0000082100000000, 0.0017812000000000, 0.0016926000000000 ] - [ 0.0191083200000000, 0.0080153400000000, 0.0146937900000000 ] - [ 0.0013189000000000, 0.0024923100000000, -0.0010070800000000 ] - [ 0.0002712200000000, -0.0028310400000000, -0.0007370400000000 ] - [ -0.0013018900000000, -0.0022200400000000, -0.0008203200000000 ] - [ 0.0012495900000000, -0.0022620400000000, 0.0011127700000000 ] - [ 0.0028749700000000, -0.0016553100000000, 0.0011972100000000 ] - [ 0.0166765300000000, -0.0036048900000000, 0.0168389500000000 ] - [ -0.0012370800000000, 0.0019947200000000, 0.0009210800000000 ] - [ -0.0014189600000000, 0.0010956300000000, 0.0002353300000000 ] - [ -0.0014199000000000, 0.0005718400000000, 0.0002765800000000 ] - [ -0.0045247200000000, -0.0007736000000000, -0.0004165400000000 ] - [ 0.0000021400000000, -0.0008440600000000, 0.0002373400000000 ] - [ -0.1402520400000000, -0.0016977500000000, -0.0137255300000000 ] - [ -0.0000536300000000, -0.0000687500000000, 0.0001756100000000 ] - [ -0.0000229200000000, -0.0010477200000000, 0.0012759800000000 ] - [ -0.0000371300000000, 0.0012282100000000, 0.0013287400000000 ] - [ -0.0003898400000000, 0.0072068400000000, 0.0000986100000000 ] - [ -0.0003907600000000, 0.0072149800000000, 0.0000886300000000 ] - [ -0.0048230900000000, -0.0072182500000000, -0.0006193000000000 ] - [ -0.0001280200000000, -0.0072084400000000, 0.0001763100000000 ] - [ -0.0001806200000000, 0.0016894100000000, -0.0016575400000000 ] - [ 0.0000350900000000, 0.0016392300000000, -0.0012905200000000 ] - [ -0.0023384200000000, 0.0018369700000000, 0.0015354400000000 ] - [ -0.0003444100000000, -0.0012918400000000, -0.0017157100000000 ] - [ -0.0001659000000000, -0.0020095000000000, 0.0011035900000000 ] - [ -0.0021259700000000, -0.0051257000000000, 0.0043136000000000 ] - [ -0.0003553700000000, 0.0016295900000000, 0.0011584200000000 ] - [ -0.0001498900000000, 0.0016549000000000, 0.0015272900000000 ] - [ 0.0007381300000000, 0.0023994600000000, -0.0008282300000000 ] - [ 0.0012475200000000, 0.0022559400000000, -0.0008583800000000 ] - [ -0.0023318800000000, -0.0056125300000000, -0.0040456000000000 ] - [ -0.0014088000000000, -0.0026926800000000, -0.0004641600000000 ] - [ 0.0011319400000000, -0.0017849200000000, 0.0014730100000000 ] - [ 0.0001864500000000, 0.0011426100000000, -0.0021560400000000 ] - [ -0.0018048600000000, 0.0020993100000000, 0.0011026000000000 ] - [ -0.0013025900000000, 0.0022340300000000, 0.0010724800000000 ] - [ 0.0000880200000000, 0.0008012200000000, -0.0000463800000000 ] - [ 0.0000910900000000, 0.0009001600000000, -0.0000536300000000 ] - [ 0.0295769400000000, -0.0008238400000000, -0.0023106000000000 ] - [ 0.0000892700000000, -0.0008458600000000, 0.0001042200000000 ] - [ -0.0002472800000000, -0.0000514300000000, 0.0000517200000000 ] - [ 0.0000019300000000, -0.0000642900000000, 0.0000913300000000 ] - [ 0.0009387600000000, 0.0001424200000000, -0.0000948000000000 ] - [ 0.0009391700000000, -0.0000119100000000, -0.0001062300000000 ] - [ 0.0021652300000000, 0.0069355300000000, 0.0002327700000000 ] - [ 0.0021621900000000, 0.0074655300000000, 0.0001988400000000 ] - [ 0.0019606900000000, -0.0072196200000000, 0.0003322800000000 ] - [ 0.0001293400000000, -0.0072082000000000, 0.0002428600000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0034209100000000, 0.0093332000000000, -0.0093218000000000 ] - [ -0.0023077000000000, 0.0008982400000000, 0.0015726900000000 ] - [ 0.0034209100000000, 0.0093332000000000, 0.0093218000000000 ] - [ 0.0023077000000000, 0.0008982400000000, -0.0015726900000000 ] - [ -0.0009004600000000, -0.0037844400000000, -0.0001922700000000 ] - [ -0.0007722200000000, -0.0041995600000000, -0.0004008500000000 ] - [ 0.0177891100000000, 0.0322390400000000, 0.0020513000000000 ] - [ -0.0005010500000000, 0.0013667900000000, -0.0000961900000000 ] - [ -0.0177891100000000, 0.0322390400000000, -0.0020513000000000 ] - [ 0.0005010500000000, 0.0013667900000000, 0.0000961900000000 ] - [ 0.0007722200000000, -0.0041995600000000, 0.0004008500000000 ] - [ 0.0009004600000000, -0.0037844400000000, 0.0001922700000000 ] - [ -0.0019414300000000, -0.0051912600000000, 0.0049284100000000 ] - [ -0.0019560100000000, -0.0004269800000000, -0.0007353000000000 ] - [ 0.0019414300000000, -0.0051912600000000, -0.0049284100000000 ] - [ 0.0019560100000000, -0.0004269800000000, 0.0007353000000000 ] - [ 0.0007564000000000, 0.0028629900000000, -0.0018859700000000 ] - [ 0.0008137900000000, 0.0027794800000000, 0.0021877600000000 ] - [ -0.0069747900000000, -0.0074758100000000, 0.0003897500000000 ] - [ -0.0008836600000000, -0.0001669700000000, -0.0001153200000000 ] - [ 0.0069747900000000, -0.0074758100000000, -0.0003897500000000 ] - [ 0.0008836600000000, -0.0001669700000000, 0.0001153200000000 ] - [ -0.0008137900000000, 0.0027794800000000, -0.0021877600000000 ] - [ -0.0007564000000000, 0.0028629900000000, 0.0018859700000000 ] - [ -0.0031279000000000, 0.0046138400000000, -0.0008197200000000 ] - [ -0.0013982600000000, 0.0007296100000000, 0.0004780400000000 ] - [ 0.0031279000000000, 0.0046138400000000, 0.0008197200000000 ] - [ 0.0013982600000000, 0.0007296100000000, -0.0004780400000000 ] - [ -0.0011729900000000, -0.0118524100000000, 0.0082292100000000 ] - [ -0.0013598100000000, -0.0004379700000000, -0.0016194100000000 ] - [ 0.0011729900000000, -0.0118524100000000, -0.0082292100000000 ] - [ 0.0013598100000000, -0.0004379700000000, 0.0016194100000000 ] - [ -0.0007492600000000, -0.0057045800000000, -0.0029500400000000 ] - [ 0.0002466200000000, 0.0010962300000000, -0.0013644600000000 ] - [ 0.0012198700000000, -0.0017512600000000, -0.0020142200000000 ] - [ 0.0003054700000000, -0.0015514600000000, -0.0011324600000000 ] - [ -0.0003054700000000, -0.0015514600000000, 0.0011324600000000 ] - [ -0.0012198700000000, -0.0017512600000000, 0.0020142200000000 ] - [ 0.0007492600000000, -0.0057045800000000, 0.0029500400000000 ] - [ -0.0002466200000000, 0.0010962300000000, 0.0013644600000000 ] - [ 0.0044712400000000, -0.0062107800000000, -0.0017679600000000 ] - [ 0.0013809300000000, 0.0016734800000000, -0.0008813600000000 ] - [ -0.0054914800000000, -0.0011054200000000, -0.0018698000000000 ] - [ -0.0017642500000000, -0.0021264700000000, -0.0006925100000000 ] - [ 0.0017642500000000, -0.0021264700000000, 0.0006925100000000 ] - [ 0.0054914800000000, -0.0011054200000000, 0.0018698000000000 ] - [ -0.0044712400000000, -0.0062107800000000, 0.0017679600000000 ] - [ -0.0013809300000000, 0.0016734800000000, 0.0008813600000000 ] - [ 0.0003966000000000, -0.0027480600000000, -0.0024752300000000 ] - [ -0.0003966000000000, -0.0027480600000000, 0.0024752300000000 ] - [ 0.0000000000000000, 0.0275034900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005845000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.1100542200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006935200000000, 0.0000000000000000 ] - [ 0.0011360800000000, 0.0057451800000000, -0.0061032300000000 ] - [ -0.0011360800000000, 0.0057451800000000, 0.0061032300000000 ] - [ -0.0000848300000000, 0.0093104500000000, 0.0027638200000000 ] - [ 0.0000848300000000, 0.0093104500000000, -0.0027638200000000 ] - [ 0.0000000000000000, 0.0089426600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0073408400000000, 0.0000000000000000 ] - [ -0.0015510500000000, 0.0063891500000000, -0.0011541500000000 ] - [ -0.0001905600000000, 0.0023116100000000, -0.0012536700000000 ] - [ -0.0003647200000000, 0.0005786100000000, 0.0033268200000000 ] - [ -0.0002139200000000, -0.0018202700000000, -0.0019224700000000 ] - [ 0.0002139200000000, -0.0018202700000000, 0.0019224700000000 ] - [ 0.0003647200000000, 0.0005786100000000, -0.0033268200000000 ] - [ 0.0015510500000000, 0.0063891500000000, 0.0011541500000000 ] - [ 0.0001905600000000, 0.0023116100000000, 0.0012536700000000 ] - [ 0.0020787100000000, 0.0061765300000000, -0.0008188000000000 ] - [ 0.0014404200000000, 0.0028696000000000, -0.0008786000000000 ] - [ -0.0016111900000000, -0.0000703500000000, 0.0038135000000000 ] - [ -0.0012159900000000, -0.0024229500000000, -0.0014152800000000 ] - [ 0.0012159900000000, -0.0024229500000000, 0.0014152800000000 ] - [ 0.0016111900000000, -0.0000703500000000, -0.0038135000000000 ] - [ -0.0020787100000000, 0.0061765300000000, 0.0008188000000000 ] - [ -0.0014404200000000, 0.0028696000000000, 0.0008786000000000 ] - [ -0.0001333900000000, 0.0025515900000000, 0.0012081400000000 ] - [ 0.0001333900000000, 0.0025515900000000, -0.0012081400000000 ] - [ 0.0000000000000000, 0.0122348300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010370500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0056850700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003630600000000, 0.0000000000000000 ] - [ -0.0000776900000000, -0.0008139000000000, 0.0014641100000000 ] - [ 0.0000776900000000, -0.0008139000000000, -0.0014641100000000 ] - [ -0.0001910300000000, 0.0064498000000000, -0.0007395500000000 ] - [ 0.0001910300000000, 0.0064498000000000, 0.0007395500000000 ] - [ 0.0000000000000000, -0.0080204000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0072276600000000, 0.0000000000000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006696700000000, -0.0097934700000000, 0.0087091900000000 ] - [ -0.0017035200000000, -0.0009021200000000, -0.0015711300000000 ] - [ 0.0006696700000000, -0.0097934700000000, -0.0087091900000000 ] - [ 0.0017035200000000, -0.0009021200000000, 0.0015711300000000 ] - [ 0.0022008300000000, 0.0025726400000000, -0.0000199500000000 ] - [ 0.0020708800000000, 0.0029903900000000, 0.0002046200000000 ] - [ -0.0177914200000000, -0.0303198800000000, -0.0021963500000000 ] - [ -0.0007976000000000, -0.0001654900000000, -0.0001088300000000 ] - [ 0.0177914200000000, -0.0303198800000000, 0.0021963500000000 ] - [ 0.0007976000000000, -0.0001654900000000, 0.0001088300000000 ] - [ -0.0020708800000000, 0.0029903900000000, -0.0002046200000000 ] - [ -0.0022008300000000, 0.0025726400000000, 0.0000199500000000 ] - [ -0.0020691100000000, 0.0051944200000000, -0.0049090300000000 ] - [ -0.0020566000000000, 0.0004298400000000, 0.0007302800000000 ] - [ 0.0020691100000000, 0.0051944200000000, 0.0049090300000000 ] - [ 0.0020566000000000, 0.0004298400000000, -0.0007302800000000 ] - [ 0.0005366700000000, -0.0040323500000000, 0.0016942000000000 ] - [ 0.0004819900000000, -0.0039468500000000, -0.0024148800000000 ] - [ 0.0057337100000000, 0.0086734700000000, -0.0006028700000000 ] - [ -0.0004134600000000, 0.0013587900000000, -0.0000878200000000 ] - [ -0.0057337100000000, 0.0086734700000000, 0.0006028700000000 ] - [ 0.0004134600000000, 0.0013587900000000, 0.0000878200000000 ] - [ -0.0004819900000000, -0.0039468500000000, 0.0024148800000000 ] - [ -0.0005366700000000, -0.0040323500000000, -0.0016942000000000 ] - [ 0.0004171900000000, -0.0047273200000000, 0.0007953800000000 ] - [ -0.0013163800000000, -0.0007438500000000, -0.0004646100000000 ] - [ -0.0004171900000000, -0.0047273200000000, -0.0007953800000000 ] - [ 0.0013163800000000, -0.0007438500000000, 0.0004646100000000 ] - [ -0.0015386700000000, 0.0118534000000000, -0.0081479100000000 ] - [ -0.0013528100000000, 0.0004484900000000, 0.0016049800000000 ] - [ 0.0015386700000000, 0.0118534000000000, 0.0081479100000000 ] - [ 0.0013528100000000, 0.0004484900000000, -0.0016049800000000 ] - [ 0.0008238000000000, 0.0090064300000000, 0.0001825000000000 ] - [ -0.0000535200000000, 0.0021869800000000, -0.0014554900000000 ] - [ -0.0014484800000000, -0.0014945300000000, -0.0008056900000000 ] - [ -0.0005027100000000, -0.0017275300000000, -0.0016877000000000 ] - [ 0.0005027100000000, -0.0017275300000000, 0.0016877000000000 ] - [ 0.0014484800000000, -0.0014945300000000, 0.0008056900000000 ] - [ -0.0008238000000000, 0.0090064300000000, -0.0001825000000000 ] - [ 0.0000535200000000, 0.0021869800000000, 0.0014554900000000 ] - [ -0.0018275700000000, 0.0107112700000000, -0.0000860200000000 ] - [ 0.0011547400000000, 0.0027971400000000, -0.0010512400000000 ] - [ 0.0029815600000000, -0.0033441200000000, -0.0000586600000000 ] - [ -0.0007641700000000, -0.0023340700000000, -0.0012420200000000 ] - [ 0.0007641700000000, -0.0023340700000000, 0.0012420200000000 ] - [ -0.0029815600000000, -0.0033441200000000, 0.0000586600000000 ] - [ 0.0018275700000000, 0.0107112700000000, 0.0000860200000000 ] - [ -0.0011547400000000, 0.0027971400000000, 0.0010512400000000 ] - [ -0.0003990100000000, 0.0044421500000000, 0.0024620700000000 ] - [ 0.0003990100000000, 0.0044421500000000, -0.0024620700000000 ] - [ 0.0000000000000000, -0.0296376700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010958400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.1095272700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005528500000000, 0.0000000000000000 ] - [ -0.0011393400000000, -0.0056208600000000, 0.0061161600000000 ] - [ 0.0011393400000000, -0.0056208600000000, -0.0061161600000000 ] - [ 0.0000849700000000, 0.0050912000000000, -0.0027463200000000 ] - [ -0.0000849700000000, 0.0050912000000000, 0.0027463200000000 ] - [ 0.0000000000000000, -0.0230992500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0070678800000000, 0.0000000000000000 ] - [ 0.0017317500000000, -0.0031039700000000, -0.0016814800000000 ] - [ 0.0003875800000000, 0.0009657600000000, -0.0015632000000000 ] - [ 0.0001828200000000, -0.0038845300000000, -0.0061266700000000 ] - [ 0.0000284300000000, -0.0014734200000000, -0.0008935100000000 ] - [ -0.0000284300000000, -0.0014734200000000, 0.0008935100000000 ] - [ -0.0001828200000000, -0.0038845300000000, 0.0061266700000000 ] - [ -0.0017317500000000, -0.0031039700000000, 0.0016814800000000 ] - [ -0.0003875800000000, 0.0009657600000000, 0.0015632000000000 ] - [ 0.0004582100000000, -0.0017116800000000, -0.0011254200000000 ] - [ 0.0010979500000000, 0.0016000000000000, -0.0010493900000000 ] - [ -0.0009241800000000, -0.0044109900000000, -0.0057288000000000 ] - [ -0.0013164200000000, -0.0020451900000000, -0.0005167500000000 ] - [ 0.0013164200000000, -0.0020451900000000, 0.0005167500000000 ] - [ 0.0009241800000000, -0.0044109900000000, 0.0057288000000000 ] - [ -0.0004582100000000, -0.0017116800000000, 0.0011254200000000 ] - [ -0.0010979500000000, 0.0016000000000000, 0.0010493900000000 ] - [ 0.0001315900000000, -0.0008673400000000, -0.0012013800000000 ] - [ -0.0001315900000000, -0.0008673400000000, 0.0012013800000000 ] - [ 0.0000000000000000, -0.0138249900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006467900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0058340400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005017100000000, 0.0000000000000000 ] - [ 0.0000769200000000, 0.0009440800000000, -0.0014589100000000 ] - [ -0.0000769200000000, 0.0009440800000000, 0.0014589100000000 ] - [ 0.0001875500000000, 0.0079575800000000, 0.0007122300000000 ] - [ -0.0001875500000000, 0.0079575800000000, -0.0007122300000000 ] - [ 0.0000000000000000, -0.0063508600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0071700600000000, 0.0000000000000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0016426600000000, -0.0065620400000000, 0.0086317000000000 ] - [ -0.0016551100000000, 0.0001011500000000, -0.0055342500000000 ] - [ 0.0024785800000000, 0.0058257500000000, 0.0095314800000000 ] - [ 0.0023445400000000, -0.0000986900000000, -0.0055167400000000 ] - [ 0.0022569300000000, 0.0018430100000000, -0.0012080700000000 ] - [ -0.0009097200000000, -0.0033141100000000, -0.0014613600000000 ] - [ -0.0001516700000000, 0.0000988100000000, 0.0157125000000000 ] - [ -0.0005694600000000, 0.0006700000000000, -0.0031988500000000 ] - [ 0.0012114300000000, 0.0009766100000000, 0.0159586400000000 ] - [ 0.0007371000000000, 0.0005150000000000, -0.0029955900000000 ] - [ -0.0022241300000000, 0.0021520400000000, -0.0012507100000000 ] - [ 0.0009384100000000, -0.0030108400000000, -0.0010129600000000 ] - [ -0.0017490300000000, 0.0008078800000000, 0.0024593900000000 ] - [ -0.0020570500000000, -0.0001856300000000, -0.0024513900000000 ] - [ 0.0022581500000000, -0.0007723600000000, 0.0025218900000000 ] - [ 0.0019484400000000, 0.0001869400000000, -0.0024577900000000 ] - [ -0.0012424000000000, -0.0036804100000000, -0.0041305200000000 ] - [ 0.0027925700000000, 0.0021339800000000, -0.0037568100000000 ] - [ -0.0007077000000000, 0.0003779800000000, 0.0056246500000000 ] - [ -0.0005940100000000, 0.0006527200000000, -0.0031124400000000 ] - [ 0.0006078100000000, 0.0008344700000000, 0.0058388400000000 ] - [ 0.0007048500000000, 0.0005471200000000, -0.0029103200000000 ] - [ 0.0015219900000000, -0.0033499300000000, -0.0035341900000000 ] - [ -0.0025193500000000, 0.0024605100000000, -0.0039353100000000 ] - [ -0.0035013900000000, -0.0089858800000000, 0.0033070400000000 ] - [ -0.0012855000000000, 0.0011913400000000, -0.0053487900000000 ] - [ -0.0008084000000000, 0.0089373600000000, 0.0033248200000000 ] - [ 0.0014333200000000, -0.0011991200000000, -0.0053552800000000 ] - [ -0.0008493000000000, 0.0032055300000000, 0.0036382100000000 ] - [ -0.0013718100000000, 0.0001612300000000, -0.0031723600000000 ] - [ 0.0018710700000000, -0.0031653600000000, 0.0037090500000000 ] - [ 0.0013469200000000, -0.0001605100000000, -0.0031863200000000 ] - [ -0.0118208200000000, 0.0022221600000000, -0.0000063000000000 ] - [ -0.0000130100000000, 0.0020573300000000, 0.0005213000000000 ] - [ 0.0010675200000000, -0.0046323100000000, -0.0020760200000000 ] - [ 0.0004044700000000, -0.0015918800000000, 0.0002394000000000 ] - [ 0.0005816600000000, -0.0017200400000000, 0.0030544900000000 ] - [ 0.0012468800000000, 0.0013205100000000, 0.0007472100000000 ] - [ -0.0120513200000000, 0.0011208800000000, 0.0027485800000000 ] - [ -0.0001850500000000, 0.0012568800000000, 0.0033343700000000 ] - [ 0.0161998300000000, 0.0030571700000000, 0.0038490800000000 ] - [ 0.0011349100000000, 0.0026866800000000, 0.0009379700000000 ] - [ 0.0018512000000000, -0.0060342400000000, -0.0024024000000000 ] - [ -0.0019585600000000, -0.0021376000000000, 0.0007078000000000 ] - [ 0.0005831000000000, -0.0023540400000000, 0.0026412600000000 ] - [ 0.0043461400000000, 0.0015233600000000, -0.0004560200000000 ] - [ 0.0137932500000000, 0.0014557100000000, 0.0057586300000000 ] - [ -0.0014142500000000, 0.0018140300000000, 0.0028666300000000 ] - [ -0.0001495900000000, 0.0021827200000000, 0.0062937700000000 ] - [ -0.0001506600000000, -0.0004678300000000, 0.0062382700000000 ] - [ -0.0002709600000000, -0.0007868300000000, -0.0112740100000000 ] - [ 0.0002818400000000, -0.0008501000000000, 0.0029433800000000 ] - [ -0.0137247000000000, 0.0008359500000000, -0.0646380500000000 ] - [ 0.0001763300000000, -0.0000606600000000, 0.0025017300000000 ] - [ -0.0013079100000000, -0.0060766800000000, 0.0075672000000000 ] - [ -0.0012950800000000, 0.0061428000000000, 0.0074898500000000 ] - [ -0.0001011500000000, 0.0063727000000000, 0.0003587200000000 ] - [ -0.0001021300000000, 0.0080293100000000, 0.0003837800000000 ] - [ -0.0001665100000000, -0.0072568200000000, -0.0054283200000000 ] - [ 0.0000132700000000, -0.0072108300000000, 0.0027428600000000 ] - [ 0.0003860500000000, 0.0010793800000000, -0.0031435700000000 ] - [ -0.0000856400000000, 0.0017131200000000, 0.0000186600000000 ] - [ 0.0001846000000000, 0.0017091000000000, -0.0020317700000000 ] - [ 0.0001864600000000, -0.0024161700000000, 0.0001672800000000 ] - [ 0.0003528700000000, -0.0008944600000000, 0.0029773800000000 ] - [ 0.0003433000000000, -0.0050074500000000, 0.0008164600000000 ] - [ 0.0002064500000000, 0.0022133500000000, -0.0003425000000000 ] - [ -0.0002641700000000, 0.0015835100000000, 0.0028363400000000 ] - [ 0.0008917700000000, 0.0014415300000000, -0.0024580500000000 ] - [ 0.0014433900000000, 0.0023005900000000, 0.0004176100000000 ] - [ -0.0021102400000000, 0.0003852300000000, -0.0019775100000000 ] - [ -0.0014991900000000, -0.0029401900000000, 0.0006481200000000 ] - [ 0.0010499300000000, -0.0015462600000000, 0.0025771700000000 ] - [ 0.0004482400000000, -0.0048646800000000, -0.0000102600000000 ] - [ -0.0016537600000000, 0.0030337300000000, -0.0005390900000000 ] - [ -0.0011094500000000, 0.0021874200000000, 0.0023487000000000 ] - [ -0.0000014400000000, -0.0000266700000000, 0.0003917500000000 ] - [ -0.0000018100000000, 0.0017058800000000, 0.0004067200000000 ] - [ 0.0019523600000000, -0.0009057800000000, -0.0005049000000000 ] - [ 0.0001165700000000, -0.0008453700000000, 0.0016498600000000 ] - [ 0.0000525300000000, -0.0000752900000000, -0.0022135200000000 ] - [ 0.0000918000000000, -0.0000663600000000, 0.0015139300000000 ] - [ 0.0001017000000000, 0.0015312800000000, 0.0006473700000000 ] - [ 0.0001001200000000, -0.0013918100000000, 0.0006608900000000 ] - [ 0.0004844600000000, 0.0061431100000000, 0.0032978200000000 ] - [ 0.0004835500000000, 0.0082795000000000, 0.0033101800000000 ] - [ 0.0002476600000000, -0.0072103500000000, -0.0077633600000000 ] - [ 0.0000197600000000, -0.0072087400000000, 0.0039249900000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0017889500000000, 0.0000591800000000, 0.0000988500000000 ] - [ -0.0007820200000000, 0.0001472800000000, -0.0001164900000000 ] - [ 0.0032367100000000, -0.0001674300000000, -0.0001027200000000 ] - [ 0.0022268800000000, -0.0000630800000000, 0.0000924500000000 ] - [ 0.0101419400000000, 0.0014489600000000, -0.0006613000000000 ] - [ 0.0006755100000000, -0.0005643600000000, -0.0000898400000000 ] - [ -0.0010473000000000, 0.0014554400000000, 0.0014632100000000 ] - [ -0.0002297200000000, 0.0011751300000000, -0.0012133600000000 ] - [ 0.0010483500000000, -0.0000060000000000, -0.0009950700000000 ] - [ 0.0002315400000000, -0.0002901500000000, 0.0016662100000000 ] - [ 0.0094628800000000, -0.0020429100000000, -0.0004664500000000 ] - [ -0.0006168200000000, -0.0006243500000000, 0.0001157000000000 ] - [ -0.0024345700000000, -0.0000709100000000, -0.0001316600000000 ] - [ -0.0082259000000000, 0.0010761300000000, 0.0000129300000000 ] - [ -0.0042032500000000, -0.0010394900000000, 0.0000629100000000 ] - [ 0.0015760600000000, 0.0000775100000000, -0.0001359600000000 ] - [ -0.0004211200000000, 0.0018117700000000, -0.0006412600000000 ] - [ 0.0006098000000000, -0.0005225600000000, -0.0000144300000000 ] - [ -0.0010471600000000, 0.0028505000000000, -0.0028855300000000 ] - [ -0.0020270000000000, 0.0021617000000000, 0.0022830200000000 ] - [ -0.0007273800000000, -0.0009463100000000, 0.0025057500000000 ] - [ 0.0002506400000000, -0.0016436000000000, -0.0027037900000000 ] - [ -0.0017286300000000, -0.0030195600000000, -0.0004390400000000 ] - [ -0.0006902500000000, -0.0006845700000000, 0.0001923300000000 ] - [ -0.0022052100000000, 0.0001412500000000, -0.0000436300000000 ] - [ -0.0062273100000000, -0.0004597400000000, -0.0001270000000000 ] - [ -0.0035202500000000, 0.0003990600000000, -0.0001035500000000 ] - [ 0.0004963700000000, -0.0001584000000000, -0.0000597600000000 ] - [ 0.0000378000000000, -0.0003060500000000, 0.0005476400000000 ] - [ 0.0182146000000000, -0.0004162800000000, 0.0005369700000000 ] - [ 0.0208848300000000, 0.0006137200000000, 0.0010198700000000 ] - [ 0.0027341800000000, 0.0003518000000000, 0.0006059900000000 ] - [ 0.0003987500000000, 0.0011804000000000, -0.0017273600000000 ] - [ 0.0006518200000000, 0.0011077800000000, -0.0012054200000000 ] - [ 0.0016881000000000, -0.0049461300000000, 0.0015347200000000 ] - [ 0.0001436400000000, -0.0019331700000000, -0.0017162800000000 ] - [ 0.0018889000000000, 0.0016811600000000, 0.0044147800000000 ] - [ 0.0003347900000000, -0.0013634700000000, 0.0011024500000000 ] - [ 0.0004717000000000, 0.0022059100000000, 0.0016097000000000 ] - [ 0.0002196500000000, 0.0021302700000000, 0.0010952800000000 ] - [ 0.0014238400000000, 0.0025236900000000, -0.0008044700000000 ] - [ 0.0020683200000000, 0.0028919500000000, -0.0011209500000000 ] - [ -0.0002880700000000, 0.0010550000000000, -0.0039735300000000 ] - [ -0.0010743400000000, -0.0018536800000000, -0.0004996700000000 ] - [ 0.0022454700000000, -0.0054933200000000, -0.0019777700000000 ] - [ 0.0014651300000000, -0.0026225000000000, 0.0014300800000000 ] - [ -0.0004824300000000, 0.0016089100000000, 0.0008079000000000 ] - [ -0.0011171300000000, 0.0019605700000000, 0.0011321400000000 ] - [ -0.0007336400000000, 0.0008534800000000, 0.0002596500000000 ] - [ -0.0000794400000000, 0.0008515400000000, -0.0000344400000000 ] - [ -0.0009135700000000, -0.0008526600000000, -0.0000977500000000 ] - [ -0.0009128500000000, -0.0008439000000000, -0.0000885400000000 ] - [ -0.0003902600000000, -0.0001425800000000, -0.0001057800000000 ] - [ -0.0003890100000000, 0.0000266600000000, -0.0000984200000000 ] - [ -0.0048223400000000, 0.0000664700000000, 0.0001666600000000 ] - [ -0.0001291100000000, 0.0000627300000000, -0.0000123800000000 ] - [ -0.0744447700000000, 0.0062924200000000, 0.0002494700000000 ] - [ -0.0003777500000000, 0.0071872700000000, -0.0001307200000000 ] - [ 0.0007965300000000, -0.0075736900000000, -0.0010487400000000 ] - [ 0.0007913800000000, -0.0067533700000000, -0.0012365200000000 ] - [ -0.0003439700000000, 0.0020803400000000, -0.0008611300000000 ] - [ 0.0019780700000000, -0.0016072400000000, -0.0184190500000000 ] - [ 0.0004688800000000, -0.0077033800000000, -0.0067976400000000 ] - [ -0.0002238000000000, -0.0015663300000000, -0.0012859400000000 ] - [ 0.0006901700000000, 0.0043847400000000, -0.0039479100000000 ] - [ -0.0000328400000000, -0.0017309000000000, 0.0015446500000000 ] - [ 0.0017181400000000, 0.0048977100000000, -0.0157278500000000 ] - [ -0.0005408900000000, 0.0011992400000000, 0.0019688800000000 ] - [ 0.0012526600000000, 0.0019903000000000, -0.0015095000000000 ] - [ 0.0079954700000000, 0.0059404000000000, 0.0187882300000000 ] - [ -0.0007325800000000, 0.0015145200000000, 0.0024620500000000 ] - [ -0.0011675800000000, -0.0023078400000000, -0.0013266600000000 ] - [ 0.0017736500000000, -0.0060032700000000, 0.0044398600000000 ] - [ 0.0013534800000000, -0.0021578600000000, 0.0006167100000000 ] - [ 0.0054665200000000, -0.0014380500000000, 0.0205047500000000 ] - [ -0.0012776000000000, 0.0024726000000000, 0.0004278000000000 ] - [ 0.0075394500000000, 0.0008367600000000, -0.0002723700000000 ] - [ 0.0001475000000000, 0.0008467100000000, -0.0000030600000000 ] - [ 0.0008067600000000, -0.0006407100000000, 0.0002076200000000 ] - [ 0.0008085100000000, -0.0010601400000000, 0.0002173000000000 ] - [ 0.0021609600000000, -0.0002579200000000, 0.0004798300000000 ] - [ 0.0021670700000000, 0.0001209100000000, 0.0004879700000000 ] - [ 0.0019600500000000, 0.0000592700000000, -0.0002456500000000 ] - [ 0.0001301300000000, 0.0000663100000000, -0.0000196500000000 ] - [ 0.0010348500000000, 0.0072021600000000, -0.0001658100000000 ] - [ 0.0002393800000000, 0.0071968900000000, -0.0000348500000000 ] - [ 0.0011442700000000, -0.0072367000000000, 0.0001250900000000 ] - [ 0.0011447100000000, -0.0071499500000000, 0.0001492400000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019518900000000, -0.0008007100000000, 0.0006253800000000 ] - [ -0.0017288800000000, -0.0049006500000000, -0.0041412500000000 ] - [ 0.0017288800000000, -0.0049006500000000, 0.0041412500000000 ] - [ 0.0019518900000000, -0.0008007100000000, -0.0006253800000000 ] - [ 0.0051749600000000, 0.0058127700000000, -0.0004819100000000 ] - [ 0.0004997600000000, 0.0000060700000000, -0.0001076200000000 ] - [ 0.0006745800000000, -0.0026647800000000, -0.0017522300000000 ] - [ 0.0004932700000000, -0.0022579700000000, 0.0007454700000000 ] - [ -0.0004932700000000, -0.0022579700000000, -0.0007454700000000 ] - [ -0.0006745800000000, -0.0026647800000000, 0.0017522300000000 ] - [ -0.0051749600000000, 0.0058127700000000, 0.0004819100000000 ] - [ -0.0004997600000000, 0.0000060700000000, 0.0001076200000000 ] - [ -0.0018405200000000, 0.0010534800000000, 0.0004085700000000 ] - [ -0.0019307500000000, 0.0060350000000000, -0.0011953100000000 ] - [ 0.0019307500000000, 0.0060350000000000, 0.0011953100000000 ] - [ 0.0018405200000000, 0.0010534800000000, -0.0004085700000000 ] - [ 0.0022305600000000, -0.0062952800000000, 0.0005889600000000 ] - [ 0.0008078600000000, -0.0014375600000000, -0.0001040200000000 ] - [ -0.0005723500000000, 0.0007688200000000, 0.0028345000000000 ] - [ -0.0006069000000000, 0.0012591400000000, -0.0025724200000000 ] - [ 0.0006069000000000, 0.0012591400000000, 0.0025724200000000 ] - [ 0.0005723500000000, 0.0007688200000000, -0.0028345000000000 ] - [ -0.0022305600000000, -0.0062952800000000, -0.0005889600000000 ] - [ -0.0008078600000000, -0.0014375600000000, 0.0001040200000000 ] - [ -0.0012721400000000, -0.0017507600000000, 0.0013535600000000 ] - [ -0.0014821900000000, -0.0070346900000000, -0.0017975600000000 ] - [ 0.0014821900000000, -0.0070346900000000, 0.0017975600000000 ] - [ 0.0012721400000000, -0.0017507600000000, -0.0013535600000000 ] - [ -0.0014094200000000, 0.0037145000000000, -0.0043014600000000 ] - [ -0.0002422900000000, 0.0305438400000000, -0.0355443600000000 ] - [ 0.0002422900000000, 0.0305438400000000, 0.0355443600000000 ] - [ 0.0014094200000000, 0.0037145000000000, 0.0043014600000000 ] - [ -0.0004738300000000, 0.0028138100000000, -0.0010012100000000 ] - [ -0.0012485600000000, 0.0045153000000000, -0.0010488400000000 ] - [ -0.0022395400000000, 0.0021651200000000, -0.0058590400000000 ] - [ -0.0001795500000000, -0.0014883900000000, -0.0009367800000000 ] - [ 0.0022395400000000, 0.0021651200000000, 0.0058590400000000 ] - [ 0.0001795500000000, -0.0014883900000000, 0.0009367800000000 ] - [ 0.0012485600000000, 0.0045153000000000, 0.0010488400000000 ] - [ 0.0004738300000000, 0.0028138100000000, 0.0010012100000000 ] - [ 0.0015476600000000, 0.0031858000000000, -0.0007080100000000 ] - [ 0.0020863000000000, 0.0054499200000000, -0.0007614600000000 ] - [ -0.0000112400000000, 0.0013769900000000, -0.0054570600000000 ] - [ -0.0012174200000000, -0.0020468600000000, -0.0004127700000000 ] - [ 0.0000112400000000, 0.0013769900000000, 0.0054570600000000 ] - [ 0.0012174200000000, -0.0020468600000000, 0.0004127700000000 ] - [ -0.0020863000000000, 0.0054499200000000, 0.0007614600000000 ] - [ -0.0015476600000000, 0.0031858000000000, 0.0007080100000000 ] - [ 0.0000000000000000, 0.0049841300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012995300000000, 0.0000000000000000 ] - [ -0.0000573900000000, -0.0005340900000000, -0.0013869000000000 ] - [ 0.0000573900000000, -0.0005340900000000, 0.0013869000000000 ] - [ -0.0000045300000000, 0.0020387400000000, -0.0008337200000000 ] - [ 0.0000045300000000, 0.0020387400000000, 0.0008337200000000 ] - [ 0.0000000000000000, 0.0162304300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000645700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0813711100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0063138500000000, 0.0000000000000000 ] - [ 0.0004134700000000, -0.0013814800000000, 0.0113995300000000 ] - [ -0.0004134700000000, -0.0013814800000000, -0.0113995300000000 ] - [ 0.0009878800000000, 0.0002605400000000, -0.0018758300000000 ] - [ -0.0001676000000000, -0.0073224700000000, 0.0081979700000000 ] - [ -0.0066227200000000, 0.0051639400000000, 0.0060461900000000 ] - [ -0.0006681100000000, -0.0014914700000000, -0.0022259700000000 ] - [ 0.0066227200000000, 0.0051639400000000, -0.0060461900000000 ] - [ 0.0006681100000000, -0.0014914700000000, 0.0022259700000000 ] - [ 0.0001676000000000, -0.0073224700000000, -0.0081979700000000 ] - [ -0.0009878800000000, 0.0002605400000000, 0.0018758300000000 ] - [ 0.0005847100000000, 0.0011120300000000, -0.0013749200000000 ] - [ 0.0043643300000000, -0.0052330100000000, 0.0083501000000000 ] - [ 0.0044612200000000, 0.0008660900000000, 0.0032101800000000 ] - [ -0.0005364900000000, -0.0022777100000000, -0.0017374900000000 ] - [ -0.0044612200000000, 0.0008660900000000, -0.0032101800000000 ] - [ 0.0005364900000000, -0.0022777100000000, 0.0017374900000000 ] - [ -0.0043643300000000, -0.0052330100000000, -0.0083501000000000 ] - [ -0.0005847100000000, 0.0011120300000000, 0.0013749200000000 ] - [ 0.0000000000000000, -0.0050719800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005717700000000, 0.0000000000000000 ] - [ -0.0001320100000000, -0.0014403900000000, 0.0001417300000000 ] - [ 0.0001320100000000, -0.0014403900000000, -0.0001417300000000 ] - [ -0.0002621800000000, -0.0008310700000000, -0.0010669800000000 ] - [ 0.0002621800000000, -0.0008310700000000, 0.0010669800000000 ] - [ 0.0000000000000000, -0.0007564300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000494500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0093145200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0077221100000000, 0.0000000000000000 ] - [ 0.0000421600000000, -0.0065633800000000, -0.0020115500000000 ] - [ -0.0000421600000000, -0.0065633800000000, 0.0020115500000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0020538700000000, 0.0008029700000000, -0.0006169300000000 ] - [ -0.0022749200000000, 0.0048753800000000, 0.0040909000000000 ] - [ 0.0022749200000000, 0.0048753800000000, -0.0040909000000000 ] - [ 0.0020538700000000, 0.0008029700000000, 0.0006169300000000 ] - [ -0.0043967400000000, -0.0064389200000000, 0.0002962000000000 ] - [ 0.0007904500000000, -0.0011897200000000, -0.0001001000000000 ] - [ -0.0019585200000000, 0.0038401400000000, 0.0015613700000000 ] - [ -0.0017768200000000, 0.0034321400000000, -0.0009671700000000 ] - [ 0.0017768200000000, 0.0034321400000000, 0.0009671700000000 ] - [ 0.0019585200000000, 0.0038401400000000, -0.0015613700000000 ] - [ 0.0043967400000000, -0.0064389200000000, -0.0002962000000000 ] - [ -0.0007904500000000, -0.0011897200000000, 0.0001001000000000 ] - [ -0.0021638800000000, -0.0010574000000000, -0.0004071700000000 ] - [ -0.0020595900000000, -0.0060537800000000, 0.0011728900000000 ] - [ 0.0020595900000000, -0.0060537800000000, -0.0011728900000000 ] - [ 0.0021638800000000, -0.0010574000000000, 0.0004071700000000 ] - [ -0.0009440400000000, 0.0050991900000000, -0.0008002400000000 ] - [ 0.0004868300000000, 0.0002406200000000, -0.0001024600000000 ] - [ -0.0007269900000000, 0.0004618100000000, -0.0030407600000000 ] - [ -0.0006929000000000, -0.0000331200000000, 0.0023606900000000 ] - [ 0.0006929000000000, -0.0000331200000000, -0.0023606900000000 ] - [ 0.0007269900000000, 0.0004618100000000, 0.0030407600000000 ] - [ 0.0009440400000000, 0.0050991900000000, 0.0008002400000000 ] - [ -0.0004868300000000, 0.0002406200000000, 0.0001024600000000 ] - [ -0.0014440000000000, 0.0017511200000000, -0.0013387300000000 ] - [ -0.0012314300000000, 0.0070040600000000, 0.0017713200000000 ] - [ 0.0012314300000000, 0.0070040600000000, -0.0017713200000000 ] - [ 0.0014440000000000, 0.0017511200000000, 0.0013387300000000 ] - [ -0.0012985400000000, -0.0037003300000000, 0.0042778900000000 ] - [ -0.0024416200000000, -0.0303342300000000, 0.0364129900000000 ] - [ 0.0024416200000000, -0.0303342300000000, -0.0364129900000000 ] - [ 0.0012985400000000, -0.0037003300000000, -0.0042778900000000 ] - [ 0.0006813900000000, 0.0004489600000000, -0.0018234000000000 ] - [ 0.0014531300000000, -0.0012422900000000, -0.0017610700000000 ] - [ 0.0020241500000000, -0.0054105100000000, 0.0029982100000000 ] - [ -0.0000294200000000, -0.0017767700000000, -0.0018814700000000 ] - [ -0.0020241500000000, -0.0054105100000000, -0.0029982100000000 ] - [ 0.0000294200000000, -0.0017767700000000, 0.0018814700000000 ] - [ -0.0014531300000000, -0.0012422900000000, 0.0017610700000000 ] - [ -0.0006813900000000, 0.0004489600000000, 0.0018234000000000 ] - [ 0.0009799500000000, 0.0012708400000000, -0.0012248100000000 ] - [ 0.0004464100000000, -0.0009783600000000, -0.0011602000000000 ] - [ -0.0025101000000000, -0.0058134800000000, 0.0034863200000000 ] - [ -0.0013152000000000, -0.0024145400000000, -0.0015176100000000 ] - [ 0.0025101000000000, -0.0058134800000000, -0.0034863200000000 ] - [ 0.0013152000000000, -0.0024145400000000, 0.0015176100000000 ] - [ -0.0004464100000000, -0.0009783600000000, 0.0011602000000000 ] - [ -0.0009799500000000, 0.0012708400000000, 0.0012248100000000 ] - [ 0.0000000000000000, -0.0032894700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003758000000000, 0.0000000000000000 ] - [ 0.0000558800000000, -0.0011499600000000, 0.0013738400000000 ] - [ -0.0000558800000000, -0.0011499600000000, -0.0013738400000000 ] - [ 0.0000017600000000, -0.0021705700000000, 0.0008210100000000 ] - [ -0.0000017600000000, -0.0021705700000000, -0.0008210100000000 ] - [ 0.0000000000000000, -0.0158256900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002017000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0943993700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0080807000000000, 0.0000000000000000 ] - [ -0.0004100800000000, -0.0130313100000000, -0.0112775700000000 ] - [ 0.0004100800000000, -0.0130313100000000, 0.0112775700000000 ] - [ -0.0007753800000000, 0.0029932100000000, -0.0009430700000000 ] - [ 0.0004017300000000, 0.0105127600000000, -0.0110972500000000 ] - [ 0.0065090700000000, -0.0084745700000000, -0.0089541900000000 ] - [ 0.0004550800000000, -0.0017643900000000, -0.0005974700000000 ] - [ -0.0065090700000000, -0.0084745700000000, 0.0089541900000000 ] - [ -0.0004550800000000, -0.0017643900000000, 0.0005974700000000 ] - [ -0.0004017300000000, 0.0105127600000000, 0.0110972500000000 ] - [ 0.0007753800000000, 0.0029932100000000, 0.0009430700000000 ] - [ 0.0019394800000000, 0.0033382200000000, -0.0005514200000000 ] - [ -0.0019022400000000, 0.0095972300000000, -0.0103729200000000 ] - [ -0.0070360700000000, -0.0053275800000000, -0.0051877300000000 ] - [ -0.0019805300000000, -0.0021643200000000, -0.0001936700000000 ] - [ 0.0070360700000000, -0.0053275800000000, 0.0051877300000000 ] - [ 0.0019805300000000, -0.0021643200000000, 0.0001936700000000 ] - [ 0.0019022400000000, 0.0095972300000000, 0.0103729200000000 ] - [ -0.0019394800000000, 0.0033382200000000, 0.0005514200000000 ] - [ 0.0000000000000000, 0.0066738100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010991400000000, 0.0000000000000000 ] - [ 0.0001327600000000, -0.0002273600000000, -0.0001512000000000 ] - [ -0.0001327600000000, -0.0002273600000000, 0.0001512000000000 ] - [ 0.0002665900000000, 0.0006854700000000, 0.0010692400000000 ] - [ -0.0002665900000000, 0.0006854700000000, -0.0010692400000000 ] - [ 0.0000000000000000, 0.0009044100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000958600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0050949200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0066832000000000, 0.0000000000000000 ] - [ -0.0000411700000000, -0.0078474900000000, 0.0019889600000000 ] - [ 0.0000411700000000, -0.0078474900000000, -0.0019889600000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0019402600000000, 0.0000440700000000, -0.0043332900000000 ] - [ -0.0024186500000000, -0.0002884200000000, 0.0043847400000000 ] - [ 0.0015965200000000, 0.0003414000000000, 0.0043083500000000 ] - [ 0.0020714200000000, -0.0000411500000000, -0.0043221700000000 ] - [ 0.0016763400000000, -0.0015638500000000, 0.0250116400000000 ] - [ 0.0004705700000000, -0.0007001500000000, -0.0061349900000000 ] - [ 0.0024678100000000, -0.0058308800000000, -0.0035435700000000 ] - [ -0.0035887200000000, 0.0068127700000000, -0.0027325500000000 ] - [ -0.0022676500000000, -0.0055839500000000, -0.0025489600000000 ] - [ 0.0037841900000000, 0.0070609200000000, -0.0033295000000000 ] - [ 0.0006495100000000, 0.0006123300000000, 0.0251834700000000 ] - [ -0.0008340500000000, -0.0005115300000000, -0.0059297400000000 ] - [ -0.0015715800000000, -0.0004515700000000, -0.0062203000000000 ] - [ -0.0044884900000000, 0.0026615500000000, 0.0071359800000000 ] - [ -0.0004890600000000, -0.0026766300000000, 0.0070454800000000 ] - [ 0.0024410900000000, 0.0004557000000000, -0.0062165200000000 ] - [ 0.0014941400000000, -0.0011084900000000, 0.0127060000000000 ] - [ 0.0004088100000000, -0.0006179000000000, -0.0061895700000000 ] - [ -0.0018601000000000, 0.0081301600000000, -0.0053356200000000 ] - [ 0.0015996300000000, -0.0075257900000000, -0.0064134300000000 ] - [ 0.0028907200000000, 0.0086460800000000, -0.0062070600000000 ] - [ -0.0005555600000000, -0.0069834300000000, -0.0051092200000000 ] - [ 0.0001880400000000, -0.0000595600000000, 0.0129252500000000 ] - [ -0.0008912600000000, -0.0005604000000000, -0.0059825600000000 ] - [ -0.0013006700000000, 0.0008741200000000, -0.0050413600000000 ] - [ -0.0006729000000000, -0.0012177200000000, 0.0048952900000000 ] - [ 0.0020471800000000, 0.0012934600000000, 0.0048520500000000 ] - [ 0.0014279100000000, -0.0008697200000000, -0.0050164500000000 ] - [ -0.0014957200000000, 0.0067337600000000, -0.0217806700000000 ] - [ -0.0048372800000000, -0.0193465600000000, 0.0787725900000000 ] - [ -0.0020967300000000, 0.0161079800000000, 0.0726111100000000 ] - [ 0.0012189800000000, -0.0067503700000000, -0.0218446200000000 ] - [ -0.0006593700000000, 0.0030249100000000, 0.0013651100000000 ] - [ 0.0006020200000000, 0.0003765200000000, -0.0036658400000000 ] - [ 0.0000712800000000, -0.0023383100000000, -0.0047446700000000 ] - [ -0.0001614800000000, -0.0014378900000000, 0.0015898300000000 ] - [ 0.0002216000000000, -0.0010119500000000, -0.0020145100000000 ] - [ 0.0000279500000000, -0.0018508200000000, 0.0044108800000000 ] - [ 0.0004078400000000, 0.0028916200000000, -0.0008371500000000 ] - [ -0.0008388700000000, 0.0002695300000000, 0.0041798600000000 ] - [ 0.0018068500000000, 0.0034061700000000, 0.0016632100000000 ] - [ 0.0005223500000000, 0.0005353600000000, -0.0032306700000000 ] - [ -0.0018406600000000, -0.0038133300000000, -0.0037157000000000 ] - [ -0.0012947900000000, -0.0020960900000000, 0.0019226900000000 ] - [ 0.0007177500000000, -0.0007071700000000, -0.0018718800000000 ] - [ 0.0012527700000000, -0.0023853200000000, 0.0038630600000000 ] - [ -0.0020224000000000, 0.0039213300000000, -0.0012899500000000 ] - [ -0.0007438200000000, 0.0010779800000000, 0.0035909800000000 ] - [ 0.0005036900000000, 0.0008250300000000, -0.0040416700000000 ] - [ -0.0002471300000000, 0.0008417200000000, 0.0030313900000000 ] - [ 0.0001202100000000, -0.0033621700000000, 0.0008374800000000 ] - [ 0.0001213400000000, 0.0016858000000000, 0.0008137700000000 ] - [ 0.0000942200000000, 0.0026778300000000, 0.0003805200000000 ] - [ 0.0000942200000000, -0.0028311900000000, 0.0003617700000000 ] - [ 0.0006209500000000, -0.0000320100000000, -0.0054278800000000 ] - [ -0.0001772600000000, 0.0000701600000000, 0.0027436200000000 ] - [ 0.0002521300000000, 0.0100976000000000, -0.3352314700000000 ] - [ -0.0001322400000000, 0.0072093800000000, 0.0123466200000000 ] - [ 0.0011434400000000, 0.0040935600000000, 0.0398839500000000 ] - [ 0.0011426700000000, -0.0185917100000000, 0.0403417000000000 ] - [ 0.0004627200000000, 0.0005041000000000, 0.0026787000000000 ] - [ -0.0222644100000000, 0.0173944200000000, 0.0207719200000000 ] - [ -0.0114911100000000, 0.0149978000000000, -0.0018511200000000 ] - [ 0.0023555500000000, -0.0035430500000000, 0.0036067600000000 ] - [ -0.0114422500000000, -0.0184461000000000, 0.0008891900000000 ] - [ 0.0025154100000000, 0.0002251700000000, 0.0064155800000000 ] - [ -0.0219874400000000, -0.0137812000000000, 0.0233317000000000 ] - [ 0.0002956600000000, 0.0028118300000000, 0.0054960700000000 ] - [ 0.0008604100000000, 0.0015188800000000, 0.0034106700000000 ] - [ 0.0270904800000000, 0.0142066700000000, 0.0179018700000000 ] - [ 0.0087915000000000, 0.0088809500000000, -0.0019084100000000 ] - [ -0.0036510800000000, -0.0037046300000000, 0.0036703400000000 ] - [ 0.0114157400000000, -0.0134183600000000, -0.0000335500000000 ] - [ -0.0010933200000000, -0.0007877700000000, 0.0055964900000000 ] - [ 0.0240960500000000, -0.0095098800000000, 0.0196980500000000 ] - [ -0.0016986400000000, 0.0029800500000000, 0.0053494800000000 ] - [ 0.0001251400000000, 0.0008788800000000, -0.0085429800000000 ] - [ -0.0002957100000000, 0.0008443500000000, 0.0040167400000000 ] - [ -0.0000942100000000, -0.0004166300000000, 0.0018143900000000 ] - [ -0.0000996400000000, -0.0012736200000000, 0.0018033600000000 ] - [ 0.0002181900000000, -0.0007877700000000, 0.0033030800000000 ] - [ 0.0002134700000000, 0.0006650100000000, 0.0033043300000000 ] - [ -0.0003330200000000, 0.0000753800000000, -0.0077610900000000 ] - [ -0.0002429800000000, 0.0000659300000000, 0.0039250900000000 ] - [ -0.0001679900000000, 0.0071941500000000, -0.0051988900000000 ] - [ -0.0000334700000000, 0.0072016200000000, 0.0048084500000000 ] - [ -0.0001359900000000, -0.0092061600000000, 0.0003445100000000 ] - [ -0.0001385300000000, -0.0052027800000000, 0.0003044300000000 ]