# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e2e6b758-2b41-4f34-8899-01ff3bc00713/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 Sr5(AlSb3)2 / Pnma (62) / materials id 28392](https://mdr.nims.go.jp/datasets/51c13a54-4de4-4d42-967f-067628e1ac7f) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.014401769999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.292487580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.398360159999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.684901460000000, 0.750000000000000, 0.795819670000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.315098540000000, 0.250000000000000, 0.204180330000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.815098540000000, 0.250000000000000, 0.295819670000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.184901460000000, 0.750000000000000, 0.704180330000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.924822770000000, 0.250000000000000, 0.062012550000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.075177230000000, 0.750000000000000, 0.937987450000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.424822770000000, 0.250000000000000, 0.437987450000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.575177230000000, 0.750000000000000, 0.562012550000000 ] mass: 26.981539 - symbol: Sr # 9 coordinates: [ 0.166892520000000, 0.480473150000000, 0.536726270000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.582352710000000, 0.470095480000000, 0.261850260000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.917647290000000, 0.529904520000000, 0.761850260000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.082352710000000, 0.029904520000000, 0.238149740000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.833107480000000, 0.980473150000000, 0.463273730000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.841870060000000, 0.750000000000000, 0.186868210000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.333107480000000, 0.519526850000000, 0.036726270000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.666892520000000, 0.019526850000000, 0.963273730000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.166892520000000, 0.019526850000000, 0.536726270000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.833107480000000, 0.519526850000000, 0.463273730000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.666892520000000, 0.480473150000000, 0.963273730000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.333107480000000, 0.980473150000000, 0.036726270000000 ] mass: 87.620000 - symbol: Sr # 21 coordinates: [ 0.917647290000000, 0.970095480000000, 0.761850260000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.082352710000000, 0.470095480000000, 0.238149740000000 ] mass: 87.620000 - symbol: Sr # 23 coordinates: [ 0.417647290000000, 0.529904520000000, 0.738149740000000 ] mass: 87.620000 - symbol: Sr # 24 coordinates: [ 0.582352710000000, 0.029904520000000, 0.261850260000000 ] mass: 87.620000 - symbol: Sr # 25 coordinates: [ 0.658129940000000, 0.250000000000000, 0.686868210000000 ] mass: 87.620000 - symbol: Sr # 26 coordinates: [ 0.341870060000000, 0.750000000000000, 0.313131790000000 ] mass: 87.620000 - symbol: Sr # 27 coordinates: [ 0.158129940000000, 0.250000000000000, 0.813131790000000 ] mass: 87.620000 - symbol: Sr # 28 coordinates: [ 0.417647290000000, 0.970095480000000, 0.738149740000000 ] mass: 87.620000 - symbol: Sb # 29 coordinates: [ 0.644304030000000, 0.750000000000000, 0.372852270000000 ] mass: 121.760000 - symbol: Sb # 30 coordinates: [ 0.855695970000000, 0.250000000000000, 0.872852270000000 ] mass: 121.760000 - symbol: Sb # 31 coordinates: [ 0.144304030000000, 0.750000000000000, 0.127147730000000 ] mass: 121.760000 - symbol: Sb # 32 coordinates: [ 0.355695970000000, 0.250000000000000, 0.627147730000000 ] mass: 121.760000 - symbol: Sb # 33 coordinates: [ 0.670963300000000, 0.944271700000000, 0.665058410000000 ] mass: 121.760000 - symbol: Sb # 34 coordinates: [ 0.329036700000000, 0.444271700000000, 0.334941590000000 ] mass: 121.760000 - symbol: Sb # 35 coordinates: [ 0.170963300000000, 0.555728300000000, 0.834941590000000 ] mass: 121.760000 - symbol: Sb # 36 coordinates: [ 0.829036700000000, 0.055728300000000, 0.165058410000000 ] mass: 121.760000 - symbol: Sb # 37 coordinates: [ 0.329036700000000, 0.055728300000000, 0.334941590000000 ] mass: 121.760000 - symbol: Sb # 38 coordinates: [ 0.670963300000000, 0.555728300000000, 0.665058410000000 ] mass: 121.760000 - symbol: Sb # 39 coordinates: [ 0.829036700000000, 0.444271700000000, 0.165058410000000 ] mass: 121.760000 - symbol: Sb # 40 coordinates: [ 0.170963300000000, 0.944271700000000, 0.834941590000000 ] mass: 121.760000 - symbol: Sb # 41 coordinates: [ 0.345250010000000, 0.750000000000000, 0.563247740000000 ] mass: 121.760000 - symbol: Sb # 42 coordinates: [ 0.654749990000000, 0.250000000000000, 0.436752260000000 ] mass: 121.760000 - symbol: Sb # 43 coordinates: [ 0.845250010000000, 0.750000000000000, 0.936752260000000 ] mass: 121.760000 - symbol: Sb # 44 coordinates: [ 0.154749990000000, 0.250000000000000, 0.063247740000000 ] mass: 121.760000 - symbol: Sb # 45 coordinates: [ 0.549081980000000, 0.750000000000000, 0.126451290000000 ] mass: 121.760000 - symbol: Sb # 46 coordinates: [ 0.450918020000000, 0.250000000000000, 0.873548710000000 ] mass: 121.760000 - symbol: Sb # 47 coordinates: [ 0.049081980000000, 0.750000000000000, 0.373548710000000 ] mass: 121.760000 - symbol: Sb # 48 coordinates: [ 0.950918020000000, 0.250000000000000, 0.626451290000000 ] mass: 121.760000 - symbol: Sb # 49 coordinates: [ 0.998003400000000, 0.750000000000000, 0.587272950000000 ] mass: 121.760000 - symbol: Sb # 50 coordinates: [ 0.001996600000000, 0.250000000000000, 0.412727050000000 ] mass: 121.760000 - symbol: Sb # 51 coordinates: [ 0.498003400000000, 0.750000000000000, 0.912727050000000 ] mass: 121.760000 - symbol: Sb # 52 coordinates: [ 0.501996600000000, 0.250000000000000, 0.087272950000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.083233440927288, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.097158242089421, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074635999335608 ] # c*unit_cell: lattice: - [ 12.014401769999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.292487580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.398360159999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.684901460000000, 0.750000000000000, 0.795819670000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.315098540000000, 0.250000000000000, 0.204180330000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.815098540000000, 0.250000000000000, 0.295819670000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.184901460000000, 0.750000000000000, 0.704180330000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.924822770000000, 0.250000000000000, 0.062012550000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.075177230000000, 0.750000000000000, 0.937987450000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.424822770000000, 0.250000000000000, 0.437987450000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.575177230000000, 0.750000000000000, 0.562012550000000 ] mass: 26.981539 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.166892520000000, 0.480473150000000, 0.536726270000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.582352710000000, 0.470095480000000, 0.261850260000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.917647290000000, 0.529904520000000, 0.761850260000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.082352710000000, 0.029904520000000, 0.238149740000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.833107480000000, 0.980473150000000, 0.463273730000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.841870060000000, 0.750000000000000, 0.186868210000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.333107480000000, 0.519526850000000, 0.036726270000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.666892520000000, 0.019526850000000, 0.963273730000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.166892520000000, 0.019526850000000, 0.536726270000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.833107480000000, 0.519526850000000, 0.463273730000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.666892520000000, 0.480473150000000, 0.963273730000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.333107480000000, 0.980473150000000, 0.036726270000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.917647290000000, 0.970095480000000, 0.761850260000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.082352710000000, 0.470095480000000, 0.238149740000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.417647290000000, 0.529904520000000, 0.738149740000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.582352710000000, 0.029904520000000, 0.261850260000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.658129940000000, 0.250000000000000, 0.686868210000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.341870060000000, 0.750000000000000, 0.313131790000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.158129940000000, 0.250000000000000, 0.813131790000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.417647290000000, 0.970095480000000, 0.738149740000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sb # 29 coordinates: [ 0.644304030000000, 0.750000000000000, 0.372852270000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.855695970000000, 0.250000000000000, 0.872852270000000 ] mass: 121.760000 reduced_to: 30 - symbol: Sb # 31 coordinates: [ 0.144304030000000, 0.750000000000000, 0.127147730000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.355695970000000, 0.250000000000000, 0.627147730000000 ] mass: 121.760000 reduced_to: 32 - symbol: Sb # 33 coordinates: [ 0.670963300000000, 0.944271700000000, 0.665058410000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.329036700000000, 0.444271700000000, 0.334941590000000 ] mass: 121.760000 reduced_to: 34 - symbol: Sb # 35 coordinates: [ 0.170963300000000, 0.555728300000000, 0.834941590000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.829036700000000, 0.055728300000000, 0.165058410000000 ] mass: 121.760000 reduced_to: 36 - symbol: Sb # 37 coordinates: [ 0.329036700000000, 0.055728300000000, 0.334941590000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.670963300000000, 0.555728300000000, 0.665058410000000 ] mass: 121.760000 reduced_to: 38 - symbol: Sb # 39 coordinates: [ 0.829036700000000, 0.444271700000000, 0.165058410000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.170963300000000, 0.944271700000000, 0.834941590000000 ] mass: 121.760000 reduced_to: 40 - symbol: Sb # 41 coordinates: [ 0.345250010000000, 0.750000000000000, 0.563247740000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.654749990000000, 0.250000000000000, 0.436752260000000 ] mass: 121.760000 reduced_to: 42 - symbol: Sb # 43 coordinates: [ 0.845250010000000, 0.750000000000000, 0.936752260000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.154749990000000, 0.250000000000000, 0.063247740000000 ] mass: 121.760000 reduced_to: 44 - symbol: Sb # 45 coordinates: [ 0.549081980000000, 0.750000000000000, 0.126451290000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.450918020000000, 0.250000000000000, 0.873548710000000 ] mass: 121.760000 reduced_to: 46 - symbol: Sb # 47 coordinates: [ 0.049081980000000, 0.750000000000000, 0.373548710000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 48 coordinates: [ 0.950918020000000, 0.250000000000000, 0.626451290000000 ] mass: 121.760000 reduced_to: 48 - symbol: Sb # 49 coordinates: [ 0.998003400000000, 0.750000000000000, 0.587272950000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.001996600000000, 0.250000000000000, 0.412727050000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 51 coordinates: [ 0.498003400000000, 0.750000000000000, 0.912727050000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 52 coordinates: [ 0.501996600000000, 0.250000000000000, 0.087272950000000 ] mass: 121.760000 reduced_to: 52supercell: lattice: - [ 12.014401769999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.584975159999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.398360159999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.684901460000000, 0.375000000000000, 0.795819670000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.684901460000000, 0.875000000000000, 0.795819670000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.315098540000000, 0.125000000000000, 0.204180330000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.315098540000000, 0.625000000000000, 0.204180330000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.815098540000000, 0.125000000000000, 0.295819670000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.815098540000000, 0.625000000000000, 0.295819670000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.184901460000000, 0.375000000000000, 0.704180330000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.184901460000000, 0.875000000000000, 0.704180330000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.924822770000000, 0.125000000000000, 0.062012550000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.924822770000000, 0.625000000000000, 0.062012550000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.075177230000000, 0.375000000000000, 0.937987450000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.075177230000000, 0.875000000000000, 0.937987450000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 13 coordinates: [ 0.424822770000000, 0.125000000000000, 0.437987450000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.424822770000000, 0.625000000000000, 0.437987450000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.575177230000000, 0.375000000000000, 0.562012550000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.575177230000000, 0.875000000000000, 0.562012550000000 ] mass: 26.981539 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.166892520000000, 0.240236575000000, 0.536726270000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.166892520000000, 0.740236575000000, 0.536726270000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.582352710000000, 0.235047740000000, 0.261850260000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.582352710000000, 0.735047740000000, 0.261850260000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.917647290000000, 0.264952260000000, 0.761850260000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.917647290000000, 0.764952260000000, 0.761850260000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.082352710000000, 0.014952260000000, 0.238149740000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.082352710000000, 0.514952260000000, 0.238149740000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 25 coordinates: [ 0.833107480000000, 0.490236575000000, 0.463273730000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.833107480000000, 0.990236575000000, 0.463273730000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.841870060000000, 0.375000000000000, 0.186868210000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.841870060000000, 0.875000000000000, 0.186868210000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 29 coordinates: [ 0.333107480000000, 0.259763425000000, 0.036726270000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.333107480000000, 0.759763425000000, 0.036726270000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.666892520000000, 0.009763425000000, 0.963273730000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.666892520000000, 0.509763425000000, 0.963273730000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 33 coordinates: [ 0.166892520000000, 0.009763425000000, 0.536726270000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.166892520000000, 0.509763425000000, 0.536726270000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.833107480000000, 0.259763425000000, 0.463273730000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.833107480000000, 0.759763425000000, 0.463273730000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 37 coordinates: [ 0.666892520000000, 0.240236575000000, 0.963273730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.666892520000000, 0.740236575000000, 0.963273730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.333107480000000, 0.490236575000000, 0.036726270000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 40 coordinates: [ 0.333107480000000, 0.990236575000000, 0.036726270000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 41 coordinates: [ 0.917647290000000, 0.485047740000000, 0.761850260000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.917647290000000, 0.985047740000000, 0.761850260000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.082352710000000, 0.235047740000000, 0.238149740000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.082352710000000, 0.735047740000000, 0.238149740000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 45 coordinates: [ 0.417647290000000, 0.264952260000000, 0.738149740000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.417647290000000, 0.764952260000000, 0.738149740000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 47 coordinates: [ 0.582352710000000, 0.014952260000000, 0.261850260000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 48 coordinates: [ 0.582352710000000, 0.514952260000000, 0.261850260000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 49 coordinates: [ 0.658129940000000, 0.125000000000000, 0.686868210000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.658129940000000, 0.625000000000000, 0.686868210000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.341870060000000, 0.375000000000000, 0.313131790000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.341870060000000, 0.875000000000000, 0.313131790000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 53 coordinates: [ 0.158129940000000, 0.125000000000000, 0.813131790000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.158129940000000, 0.625000000000000, 0.813131790000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.417647290000000, 0.485047740000000, 0.738149740000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.417647290000000, 0.985047740000000, 0.738149740000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sb # 57 coordinates: [ 0.644304030000000, 0.375000000000000, 0.372852270000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.644304030000000, 0.875000000000000, 0.372852270000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 59 coordinates: [ 0.855695970000000, 0.125000000000000, 0.872852270000000 ] mass: 121.760000 reduced_to: 59 - symbol: Sb # 60 coordinates: [ 0.855695970000000, 0.625000000000000, 0.872852270000000 ] mass: 121.760000 reduced_to: 59 - symbol: Sb # 61 coordinates: [ 0.144304030000000, 0.375000000000000, 0.127147730000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 62 coordinates: [ 0.144304030000000, 0.875000000000000, 0.127147730000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 63 coordinates: [ 0.355695970000000, 0.125000000000000, 0.627147730000000 ] mass: 121.760000 reduced_to: 63 - symbol: Sb # 64 coordinates: [ 0.355695970000000, 0.625000000000000, 0.627147730000000 ] mass: 121.760000 reduced_to: 63 - symbol: Sb # 65 coordinates: [ 0.670963300000000, 0.472135850000000, 0.665058410000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.670963300000000, 0.972135850000000, 0.665058410000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.329036700000000, 0.222135850000000, 0.334941590000000 ] mass: 121.760000 reduced_to: 67 - symbol: Sb # 68 coordinates: [ 0.329036700000000, 0.722135850000000, 0.334941590000000 ] mass: 121.760000 reduced_to: 67 - symbol: Sb # 69 coordinates: [ 0.170963300000000, 0.277864150000000, 0.834941590000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 70 coordinates: [ 0.170963300000000, 0.777864150000000, 0.834941590000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 71 coordinates: [ 0.829036700000000, 0.027864150000000, 0.165058410000000 ] mass: 121.760000 reduced_to: 71 - symbol: Sb # 72 coordinates: [ 0.829036700000000, 0.527864150000000, 0.165058410000000 ] mass: 121.760000 reduced_to: 71 - symbol: Sb # 73 coordinates: [ 0.329036700000000, 0.027864150000000, 0.334941590000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.329036700000000, 0.527864150000000, 0.334941590000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.670963300000000, 0.277864150000000, 0.665058410000000 ] mass: 121.760000 reduced_to: 75 - symbol: Sb # 76 coordinates: [ 0.670963300000000, 0.777864150000000, 0.665058410000000 ] mass: 121.760000 reduced_to: 75 - symbol: Sb # 77 coordinates: [ 0.829036700000000, 0.222135850000000, 0.165058410000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 78 coordinates: [ 0.829036700000000, 0.722135850000000, 0.165058410000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 79 coordinates: [ 0.170963300000000, 0.472135850000000, 0.834941590000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 80 coordinates: [ 0.170963300000000, 0.972135850000000, 0.834941590000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 81 coordinates: [ 0.345250010000000, 0.375000000000000, 0.563247740000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 82 coordinates: [ 0.345250010000000, 0.875000000000000, 0.563247740000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 83 coordinates: [ 0.654749990000000, 0.125000000000000, 0.436752260000000 ] mass: 121.760000 reduced_to: 83 - symbol: Sb # 84 coordinates: [ 0.654749990000000, 0.625000000000000, 0.436752260000000 ] mass: 121.760000 reduced_to: 83 - symbol: Sb # 85 coordinates: [ 0.845250010000000, 0.375000000000000, 0.936752260000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 86 coordinates: [ 0.845250010000000, 0.875000000000000, 0.936752260000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 87 coordinates: [ 0.154749990000000, 0.125000000000000, 0.063247740000000 ] mass: 121.760000 reduced_to: 87 - symbol: Sb # 88 coordinates: [ 0.154749990000000, 0.625000000000000, 0.063247740000000 ] mass: 121.760000 reduced_to: 87 - symbol: Sb # 89 coordinates: [ 0.549081980000000, 0.375000000000000, 0.126451290000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 90 coordinates: [ 0.549081980000000, 0.875000000000000, 0.126451290000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 91 coordinates: [ 0.450918020000000, 0.125000000000000, 0.873548710000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 92 coordinates: [ 0.450918020000000, 0.625000000000000, 0.873548710000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 93 coordinates: [ 0.049081980000000, 0.375000000000000, 0.373548710000000 ] mass: 121.760000 reduced_to: 93 - symbol: Sb # 94 coordinates: [ 0.049081980000000, 0.875000000000000, 0.373548710000000 ] mass: 121.760000 reduced_to: 93 - symbol: Sb # 95 coordinates: [ 0.950918020000000, 0.125000000000000, 0.626451290000000 ] mass: 121.760000 reduced_to: 95 - symbol: Sb # 96 coordinates: [ 0.950918020000000, 0.625000000000000, 0.626451290000000 ] mass: 121.760000 reduced_to: 95 - symbol: Sb # 97 coordinates: [ 0.998003400000000, 0.375000000000000, 0.587272950000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.998003400000000, 0.875000000000000, 0.587272950000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.001996600000000, 0.125000000000000, 0.412727050000000 ] mass: 121.760000 reduced_to: 99 - symbol: Sb # 100 coordinates: [ 0.001996600000000, 0.625000000000000, 0.412727050000000 ] mass: 121.760000 reduced_to: 99 - symbol: Sb # 101 coordinates: [ 0.498003400000000, 0.375000000000000, 0.912727050000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 102 coordinates: [ 0.498003400000000, 0.875000000000000, 0.912727050000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 103 coordinates: [ 0.501996600000000, 0.125000000000000, 0.087272950000000 ] mass: 121.760000 reduced_to: 103 - symbol: Sb # 104 coordinates: [ 0.501996600000000, 0.625000000000000, 0.087272950000000 ] mass: 121.760000 reduced_to: 103displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0567236000000000, 0.0000000000000000, -0.0066491500000000 ] - [ -0.0004715500000000, 0.0000000000000000, 0.0001789100000000 ] - [ 0.0004547600000000, -0.0000039000000000, -0.0001460000000000 ] - [ 0.0004547600000000, 0.0000039000000000, -0.0001460000000000 ] - [ 0.0005883400000000, -0.0001582100000000, 0.0002903600000000 ] - [ 0.0005883400000000, 0.0001582100000000, 0.0002903600000000 ] - [ -0.0002610100000000, 0.0000000000000000, -0.0003339700000000 ] - [ -0.0004940400000000, 0.0000000000000000, -0.0001508500000000 ] - [ 0.0003452200000000, -0.0001227900000000, 0.0001925100000000 ] - [ 0.0003452200000000, 0.0001227900000000, 0.0001925100000000 ] - [ 0.0032313900000000, 0.0000000000000000, 0.0000427800000000 ] - [ -0.0001794300000000, 0.0000000000000000, -0.0002016400000000 ] - [ 0.0001516100000000, -0.0000196200000000, -0.0003243400000000 ] - [ 0.0001516100000000, 0.0000196200000000, -0.0003243400000000 ] - [ 0.0007329700000000, 0.0000000000000000, 0.0009400800000000 ] - [ -0.0002299200000000, 0.0000000000000000, 0.0001526200000000 ] - [ -0.0001595200000000, 0.0000168600000000, -0.0000423800000000 ] - [ -0.0002251300000000, 0.0001458100000000, 0.0000499900000000 ] - [ -0.0001812700000000, 0.0007545900000000, -0.0002289900000000 ] - [ -0.0000392000000000, 0.0002023700000000, -0.0001515600000000 ] - [ 0.0026670900000000, -0.0044587800000000, -0.0022890500000000 ] - [ 0.0000372300000000, -0.0002056200000000, -0.0002425000000000 ] - [ 0.0000626700000000, -0.0002029500000000, 0.0001421900000000 ] - [ 0.0000414000000000, -0.0000595400000000, 0.0002254400000000 ] - [ -0.0000992300000000, 0.0002756500000000, 0.0001511000000000 ] - [ 0.0001907200000000, 0.0001564300000000, 0.0000109900000000 ] - [ -0.0002600200000000, 0.0000000000000000, 0.0015681700000000 ] - [ -0.0000373700000000, 0.0000000000000000, -0.0002839200000000 ] - [ 0.0010977000000000, 0.0004924000000000, -0.0001957100000000 ] - [ 0.0002045800000000, -0.0001817500000000, 0.0000127300000000 ] - [ -0.0003099100000000, -0.0001421500000000, -0.0000789100000000 ] - [ -0.0029473400000000, -0.0005383100000000, -0.0007327700000000 ] - [ -0.0002251300000000, -0.0001458100000000, 0.0000499900000000 ] - [ -0.0001595200000000, -0.0000168600000000, -0.0000423800000000 ] - [ -0.0000992300000000, -0.0002756500000000, 0.0001511000000000 ] - [ 0.0001907200000000, -0.0001564300000000, 0.0000109900000000 ] - [ -0.0029473400000000, 0.0005383100000000, -0.0007327700000000 ] - [ -0.0003099100000000, 0.0001421500000000, -0.0000789100000000 ] - [ 0.0010977000000000, -0.0004924000000000, -0.0001957100000000 ] - [ 0.0002045800000000, 0.0001817500000000, 0.0000127300000000 ] - [ 0.0026670900000000, 0.0044587800000000, -0.0022890500000000 ] - [ 0.0000372300000000, 0.0002056200000000, -0.0002425000000000 ] - [ 0.0000414000000000, 0.0000595400000000, 0.0002254400000000 ] - [ 0.0000626700000000, 0.0002029500000000, 0.0001421900000000 ] - [ 0.0009684500000000, 0.0010408400000000, 0.0016348500000000 ] - [ -0.0000047400000000, -0.0001822900000000, 0.0002524500000000 ] - [ -0.0000392000000000, -0.0002023700000000, -0.0001515600000000 ] - [ -0.0001812700000000, -0.0007545900000000, -0.0002289900000000 ] - [ 0.0003841100000000, 0.0002627800000000, -0.0002724500000000 ] - [ 0.0003841100000000, -0.0002627800000000, -0.0002724500000000 ] - [ 0.0006001900000000, 0.0000000000000000, 0.0001732500000000 ] - [ -0.0000287300000000, 0.0000000000000000, 0.0003141100000000 ] - [ 0.0000212300000000, -0.0001669400000000, 0.0003057900000000 ] - [ 0.0000212300000000, 0.0001669400000000, 0.0003057900000000 ] - [ 0.0009684500000000, -0.0010408400000000, 0.0016348500000000 ] - [ -0.0000047400000000, 0.0001822900000000, 0.0002524500000000 ] - [ 0.0003266500000000, 0.0000000000000000, 0.0018507100000000 ] - [ -0.0001087200000000, 0.0000000000000000, 0.0000119500000000 ] - [ 0.0002082200000000, 0.0003845000000000, 0.0000701900000000 ] - [ 0.0002082200000000, -0.0003845000000000, 0.0000701900000000 ] - [ -0.0011997000000000, 0.0000000000000000, -0.0000812400000000 ] - [ -0.0001291300000000, 0.0000000000000000, 0.0000039200000000 ] - [ 0.0002519000000000, 0.0001985200000000, -0.0000385100000000 ] - [ 0.0002519000000000, -0.0001985200000000, -0.0000385100000000 ] - [ 0.0035742800000000, -0.0021513700000000, 0.0023366400000000 ] - [ -0.0002813500000000, -0.0001114400000000, -0.0001300100000000 ] - [ 0.0002582900000000, -0.0001494500000000, 0.0002060400000000 ] - [ 0.0003158600000000, -0.0000965300000000, 0.0001202800000000 ] - [ -0.0013107900000000, 0.0004007900000000, 0.0003693900000000 ] - [ -0.0003532800000000, 0.0001394400000000, 0.0001547900000000 ] - [ 0.0003035200000000, 0.0002355700000000, -0.0000878000000000 ] - [ 0.0005378900000000, 0.0000002900000000, -0.0004724600000000 ] - [ 0.0003158600000000, 0.0000965300000000, 0.0001202800000000 ] - [ 0.0002582900000000, 0.0001494500000000, 0.0002060400000000 ] - [ 0.0035742800000000, 0.0021513700000000, 0.0023366400000000 ] - [ -0.0002813500000000, 0.0001114400000000, -0.0001300100000000 ] - [ 0.0005378900000000, -0.0000002900000000, -0.0004724600000000 ] - [ 0.0003035200000000, -0.0002355700000000, -0.0000878000000000 ] - [ -0.0013107900000000, -0.0004007900000000, 0.0003693900000000 ] - [ -0.0003532800000000, -0.0001394400000000, 0.0001547900000000 ] - [ -0.0003317400000000, 0.0000000000000000, 0.0000563200000000 ] - [ -0.0000004100000000, 0.0000000000000000, 0.0001229600000000 ] - [ -0.0000442700000000, -0.0000531600000000, -0.0001859200000000 ] - [ -0.0000442700000000, 0.0000531600000000, -0.0001859200000000 ] - [ 0.0192590700000000, 0.0000000000000000, 0.0165645900000000 ] - [ -0.0000010300000000, 0.0000000000000000, -0.0001076300000000 ] - [ -0.0001010000000000, -0.0000326900000000, 0.0001197500000000 ] - [ -0.0001010000000000, 0.0000326900000000, 0.0001197500000000 ] - [ -0.0021423300000000, 0.0000000000000000, -0.0036723400000000 ] - [ -0.0000198600000000, 0.0000000000000000, -0.0002230900000000 ] - [ -0.0000226500000000, -0.0003626800000000, 0.0002488100000000 ] - [ -0.0000226500000000, 0.0003626800000000, 0.0002488100000000 ] - [ -0.0000211300000000, 0.0000000000000000, -0.0003183400000000 ] - [ -0.0000333800000000, 0.0000000000000000, 0.0002116900000000 ] - [ 0.0002620400000000, -0.0002384400000000, -0.0002617900000000 ] - [ 0.0002620400000000, 0.0002384400000000, -0.0002617900000000 ] - [ -0.0002824600000000, 0.0000000000000000, 0.0008230600000000 ] - [ 0.0000303500000000, 0.0000000000000000, 0.0002899400000000 ] - [ 0.0000505600000000, -0.0000808200000000, -0.0004001500000000 ] - [ 0.0000505600000000, 0.0000808200000000, -0.0004001500000000 ] - [ 0.0249223700000000, 0.0000000000000000, -0.0126110600000000 ] - [ 0.0000526200000000, 0.0000000000000000, -0.0002645300000000 ] - [ 0.0000019900000000, -0.0001001900000000, 0.0001833500000000 ] - [ 0.0000019900000000, 0.0001001900000000, 0.0001833500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0559532500000000, 0.0000000000000000, 0.0054827300000000 ] - [ -0.0003607300000000, 0.0000000000000000, 0.0001211200000000 ] - [ 0.0003777200000000, 0.0000038400000000, -0.0001554700000000 ] - [ 0.0003777200000000, -0.0000038400000000, -0.0001554700000000 ] - [ 0.0002420100000000, 0.0001556500000000, 0.0000112800000000 ] - [ 0.0002420100000000, -0.0001556500000000, 0.0000112800000000 ] - [ -0.0005724100000000, 0.0000000000000000, 0.0000347000000000 ] - [ -0.0003380900000000, 0.0000000000000000, -0.0001503800000000 ] - [ 0.0000923500000000, 0.0001216100000000, 0.0001651600000000 ] - [ 0.0000923500000000, -0.0001216100000000, 0.0001651600000000 ] - [ -0.0036817500000000, 0.0000000000000000, -0.0003699000000000 ] - [ -0.0002576500000000, 0.0000000000000000, -0.0001564400000000 ] - [ 0.0002849500000000, 0.0000201100000000, -0.0000334100000000 ] - [ 0.0002849500000000, -0.0000201100000000, -0.0000334100000000 ] - [ -0.0011679100000000, 0.0000000000000000, -0.0005642200000000 ] - [ -0.0002067700000000, 0.0000000000000000, 0.0002064300000000 ] - [ -0.0001737600000000, 0.0002612300000000, 0.0001826200000000 ] - [ -0.0001082500000000, 0.0001326600000000, 0.0000897700000000 ] - [ 0.0002312200000000, -0.0003405500000000, -0.0000398400000000 ] - [ 0.0000918400000000, 0.0002157700000000, -0.0001188600000000 ] - [ -0.0026579800000000, 0.0039710400000000, 0.0020061100000000 ] - [ -0.0000900000000000, -0.0002122600000000, -0.0000276400000000 ] - [ -0.0000104800000000, -0.0002148700000000, 0.0001277400000000 ] - [ 0.0000120800000000, -0.0003594900000000, 0.0000432100000000 ] - [ 0.0004325600000000, 0.0000054400000000, -0.0002934500000000 ] - [ 0.0001425000000000, 0.0001217800000000, -0.0001504500000000 ] - [ 0.0002240600000000, 0.0000000000000000, -0.0021775300000000 ] - [ -0.0000117200000000, 0.0000000000000000, -0.0003304700000000 ] - [ -0.0007712200000000, -0.0007615700000000, 0.0003351800000000 ] - [ 0.0001287900000000, -0.0000965800000000, 0.0001274500000000 ] - [ -0.0000237500000000, -0.0001363900000000, -0.0000602000000000 ] - [ 0.0026208100000000, 0.0002359800000000, 0.0005748100000000 ] - [ -0.0001082500000000, -0.0001326600000000, 0.0000897700000000 ] - [ -0.0001737600000000, -0.0002612300000000, 0.0001826200000000 ] - [ 0.0004325600000000, -0.0000054400000000, -0.0002934500000000 ] - [ 0.0001425000000000, -0.0001217800000000, -0.0001504500000000 ] - [ 0.0026208100000000, -0.0002359800000000, 0.0005748100000000 ] - [ -0.0000237500000000, 0.0001363900000000, -0.0000602000000000 ] - [ -0.0007712200000000, 0.0007615700000000, 0.0003351800000000 ] - [ 0.0001287900000000, 0.0000965800000000, 0.0001274500000000 ] - [ -0.0026579800000000, -0.0039710400000000, 0.0020061100000000 ] - [ -0.0000900000000000, 0.0002122600000000, -0.0000276400000000 ] - [ 0.0000120800000000, 0.0003594900000000, 0.0000432100000000 ] - [ -0.0000104800000000, 0.0002148700000000, 0.0001277400000000 ] - [ -0.0010387100000000, -0.0014753700000000, -0.0013742000000000 ] - [ -0.0000469900000000, -0.0002352000000000, 0.0000168800000000 ] - [ 0.0000918400000000, -0.0002157700000000, -0.0001188600000000 ] - [ 0.0002312200000000, 0.0003405500000000, -0.0000398400000000 ] - [ -0.0003355200000000, -0.0002639500000000, -0.0003418300000000 ] - [ -0.0003355200000000, 0.0002639500000000, -0.0003418300000000 ] - [ -0.0006543500000000, 0.0000000000000000, 0.0004416200000000 ] - [ -0.0000201500000000, 0.0000000000000000, 0.0003000400000000 ] - [ 0.0000274700000000, 0.0001678500000000, 0.0003078900000000 ] - [ 0.0000274700000000, -0.0001678500000000, 0.0003078900000000 ] - [ -0.0010387100000000, 0.0014753700000000, -0.0013742000000000 ] - [ -0.0000469900000000, 0.0002352000000000, 0.0000168800000000 ] - [ -0.0005241300000000, 0.0000000000000000, -0.0018483200000000 ] - [ -0.0000928700000000, 0.0000000000000000, 0.0000154100000000 ] - [ -0.0000067500000000, -0.0003842500000000, -0.0000428300000000 ] - [ -0.0000067500000000, 0.0003842500000000, -0.0000428300000000 ] - [ 0.0010143200000000, 0.0000000000000000, 0.0000732800000000 ] - [ -0.0000724800000000, 0.0000000000000000, -0.0000307100000000 ] - [ -0.0000508000000000, -0.0001998300000000, 0.0000106000000000 ] - [ -0.0000508000000000, 0.0001998300000000, 0.0000106000000000 ] - [ -0.0042153600000000, 0.0018020800000000, -0.0024688300000000 ] - [ -0.0003877600000000, -0.0000999600000000, -0.0001236300000000 ] - [ 0.0004118900000000, -0.0000616100000000, 0.0000480800000000 ] - [ 0.0003524800000000, -0.0001148000000000, 0.0001329700000000 ] - [ 0.0006426500000000, -0.0001900600000000, -0.0001161600000000 ] - [ -0.0003155300000000, 0.0000711400000000, 0.0000983700000000 ] - [ 0.0003656700000000, -0.0000248900000000, -0.0001656500000000 ] - [ 0.0001309700000000, 0.0002060800000000, 0.0002161400000000 ] - [ 0.0003524800000000, 0.0001148000000000, 0.0001329700000000 ] - [ 0.0004118900000000, 0.0000616100000000, 0.0000480800000000 ] - [ -0.0042153600000000, -0.0018020800000000, -0.0024688300000000 ] - [ -0.0003877600000000, 0.0000999600000000, -0.0001236300000000 ] - [ 0.0001309700000000, -0.0002060800000000, 0.0002161400000000 ] - [ 0.0003656700000000, 0.0000248900000000, -0.0001656500000000 ] - [ 0.0006426500000000, 0.0001900600000000, -0.0001161600000000 ] - [ -0.0003155300000000, -0.0000711400000000, 0.0000983700000000 ] - [ 0.0003169500000000, 0.0000000000000000, 0.0002507100000000 ] - [ -0.0000148800000000, 0.0000000000000000, 0.0001827000000000 ] - [ 0.0000599600000000, 0.0000541800000000, -0.0001215000000000 ] - [ 0.0000599600000000, -0.0000541800000000, -0.0001215000000000 ] - [ -0.0187600200000000, 0.0000000000000000, -0.0162682600000000 ] - [ -0.0000140800000000, 0.0000000000000000, -0.0001977300000000 ] - [ 0.0001157400000000, 0.0000322100000000, 0.0001857400000000 ] - [ 0.0001157400000000, -0.0000322100000000, 0.0001857400000000 ] - [ 0.0020848600000000, 0.0000000000000000, 0.0032682100000000 ] - [ -0.0000533700000000, 0.0000000000000000, -0.0002218200000000 ] - [ 0.0000960200000000, 0.0003652600000000, 0.0001962300000000 ] - [ 0.0000960200000000, -0.0003652600000000, 0.0001962300000000 ] - [ -0.0000539300000000, 0.0000000000000000, 0.0007549500000000 ] - [ -0.0000398400000000, 0.0000000000000000, 0.0002325300000000 ] - [ -0.0001890100000000, 0.0002386200000000, -0.0001827100000000 ] - [ -0.0001890100000000, -0.0002386200000000, -0.0001827100000000 ] - [ 0.0002836200000000, 0.0000000000000000, -0.0003288500000000 ] - [ -0.0000211700000000, 0.0000000000000000, 0.0001874900000000 ] - [ -0.0000601400000000, 0.0000816900000000, -0.0000767300000000 ] - [ -0.0000601400000000, -0.0000816900000000, -0.0000767300000000 ] - [ -0.0256473600000000, 0.0000000000000000, 0.0127483400000000 ] - [ -0.0000437900000000, 0.0000000000000000, -0.0002133700000000 ] - [ -0.0000114700000000, 0.0000993900000000, 0.0002960100000000 ] - [ -0.0000114700000000, -0.0000993900000000, 0.0002960100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003898200000000, -0.0757109400000000, 0.0009780500000000 ] - [ -0.0004162300000000, 0.0000838900000000, 0.0001504400000000 ] - [ 0.0004124000000000, -0.0000115400000000, -0.0001527300000000 ] - [ 0.0004201600000000, -0.0000113500000000, -0.0001479400000000 ] - [ 0.0002571800000000, -0.0000565500000000, 0.0003425200000000 ] - [ 0.0005711300000000, -0.0000532300000000, -0.0000384300000000 ] - [ -0.0004177100000000, 0.0006874200000000, -0.0001481400000000 ] - [ -0.0004162000000000, 0.0000497400000000, -0.0001507600000000 ] - [ 0.0001958400000000, -0.0000757700000000, -0.0000014300000000 ] - [ 0.0002413800000000, -0.0000738100000000, 0.0003593100000000 ] - [ -0.0002186600000000, 0.0021552700000000, -0.0001765600000000 ] - [ -0.0002186500000000, 0.0001344000000000, -0.0001789900000000 ] - [ 0.0004161000000000, 0.0000120300000000, 0.0000070500000000 ] - [ 0.0000236100000000, 0.0000120200000000, -0.0003659700000000 ] - [ -0.0002209500000000, -0.0078304800000000, 0.0001950900000000 ] - [ -0.0002182300000000, 0.0001060600000000, 0.0001791600000000 ] - [ -0.0001817700000000, -0.0000747900000000, 0.0000291300000000 ] - [ -0.0001413300000000, 0.0003315300000000, 0.0000195800000000 ] - [ 0.0001583900000000, -0.0000583600000000, -0.0000221100000000 ] - [ -0.0000177100000000, 0.0002916300000000, -0.0001608200000000 ] - [ -0.0043726100000000, 0.0019282700000000, -0.0006158100000000 ] - [ -0.0000594800000000, -0.0000469200000000, -0.0000945800000000 ] - [ -0.0000010400000000, -0.0001084700000000, 0.0001581700000000 ] - [ 0.0000606500000000, -0.0002707300000000, 0.0001022900000000 ] - [ 0.0010910700000000, 0.0002137400000000, -0.0011458000000000 ] - [ 0.0001346200000000, 0.0003183100000000, -0.0000490000000000 ] - [ -0.0000226000000000, 0.0005698400000000, -0.0003065800000000 ] - [ -0.0000246400000000, 0.0001109000000000, -0.0003071100000000 ] - [ 0.0000535800000000, -0.0005898900000000, 0.0001766800000000 ] - [ 0.0001455500000000, -0.0000323400000000, 0.0001105400000000 ] - [ -0.0001317500000000, -0.0000258000000000, -0.0000837300000000 ] - [ -0.0005672100000000, 0.0037065100000000, 0.0045382100000000 ] - [ -0.0001918100000000, 0.0000526300000000, 0.0001195000000000 ] - [ -0.0001524700000000, -0.0003506600000000, 0.0001099500000000 ] - [ -0.0007628600000000, -0.0000768300000000, 0.0010106300000000 ] - [ 0.0001967400000000, 0.0000388400000000, -0.0000906300000000 ] - [ 0.0002246800000000, 0.0039087000000000, -0.0045937900000000 ] - [ -0.0002009400000000, 0.0002533400000000, -0.0000548800000000 ] - [ 0.0002753900000000, -0.0003103600000000, -0.0000350500000000 ] - [ 0.0001872100000000, 0.0002453200000000, 0.0000291700000000 ] - [ 0.0043692700000000, 0.0023650400000000, 0.0003358700000000 ] - [ 0.0000080700000000, 0.0003677200000000, -0.0001757800000000 ] - [ -0.0000088000000000, 0.0001441100000000, 0.0001683300000000 ] - [ 0.0000525000000000, 0.0003067800000000, 0.0001118100000000 ] - [ 0.0022650100000000, 0.0000300300000000, -0.0007747400000000 ] - [ -0.0000116000000000, -0.0000432100000000, 0.0001531700000000 ] - [ 0.0000700100000000, -0.0001236200000000, -0.0001086400000000 ] - [ -0.0001080600000000, -0.0004687300000000, -0.0002481100000000 ] - [ 0.0000418900000000, 0.0019579200000000, -0.0002991500000000 ] - [ 0.0000075000000000, 0.0019577300000000, -0.0003202800000000 ] - [ -0.0000262200000000, 0.0000565400000000, 0.0003063900000000 ] - [ -0.0000245600000000, 0.0000885600000000, 0.0003071400000000 ] - [ 0.0000188800000000, -0.0002248400000000, 0.0001332500000000 ] - [ 0.0000303600000000, -0.0002244900000000, 0.0004799400000000 ] - [ -0.0023194000000000, 0.0004506800000000, 0.0010439400000000 ] - [ -0.0000391900000000, 0.0003710100000000, 0.0001164200000000 ] - [ -0.0001011400000000, 0.0010633000000000, 0.0000245000000000 ] - [ -0.0001008000000000, -0.0001764900000000, 0.0000136100000000 ] - [ 0.0002311100000000, -0.0001549200000000, 0.0003514000000000 ] - [ -0.0000283400000000, -0.0001564000000000, -0.0003245500000000 ] - [ -0.0000992000000000, -0.0002857200000000, -0.0000102200000000 ] - [ -0.0001007600000000, -0.0000865300000000, -0.0000132900000000 ] - [ -0.0001952300000000, -0.0003071000000000, -0.0000534300000000 ] - [ 0.0003957700000000, -0.0003082300000000, 0.0000262300000000 ] - [ -0.0012726800000000, 0.0294961200000000, -0.0225301700000000 ] - [ -0.0003761600000000, -0.0003187000000000, -0.0001745300000000 ] - [ 0.0002933900000000, -0.0000176300000000, 0.0000480100000000 ] - [ 0.0003835400000000, -0.0001496100000000, 0.0001502800000000 ] - [ -0.0002333500000000, 0.0003514800000000, 0.0005902800000000 ] - [ -0.0003093300000000, -0.0000418200000000, 0.0000030500000000 ] - [ 0.0003857000000000, 0.0000519800000000, -0.0001235900000000 ] - [ 0.0002539200000000, 0.0000398600000000, -0.0000259000000000 ] - [ 0.0002844800000000, 0.0000619100000000, 0.0001029500000000 ] - [ 0.0003756400000000, 0.0001926800000000, 0.0002049900000000 ] - [ 0.0005433500000000, 0.0289964500000000, 0.0214725200000000 ] - [ -0.0002927200000000, -0.0001071700000000, -0.0000796800000000 ] - [ 0.0004128200000000, -0.0001673200000000, -0.0002309700000000 ] - [ 0.0002846600000000, -0.0001596300000000, -0.0001312000000000 ] - [ -0.0004319200000000, 0.0001405800000000, -0.0003382700000000 ] - [ -0.0003591200000000, -0.0002526500000000, 0.0002503800000000 ] - [ -0.0000022500000000, 0.0012516100000000, 0.0001510100000000 ] - [ -0.0000075100000000, -0.0001505800000000, 0.0001528100000000 ] - [ 0.0000554100000000, -0.0001398700000000, -0.0005704400000000 ] - [ -0.0000373600000000, -0.0001374300000000, 0.0002568000000000 ] - [ -0.0000659600000000, 0.0013258300000000, -0.0002200500000000 ] - [ -0.0000075700000000, -0.0001253200000000, -0.0001528400000000 ] - [ 0.0000754700000000, 0.0000767800000000, 0.0002067100000000 ] - [ -0.0000608900000000, 0.0000762000000000, 0.0000982800000000 ] - [ -0.0000383700000000, 0.0015951800000000, -0.0002315300000000 ] - [ -0.0000364800000000, -0.0001146000000000, -0.0002223000000000 ] - [ -0.0001724400000000, -0.0001863000000000, 0.0003808200000000 ] - [ 0.0002456200000000, -0.0001892500000000, 0.0000640700000000 ] - [ -0.0000361000000000, 0.0002800600000000, 0.0002213300000000 ] - [ -0.0000363100000000, -0.0001292100000000, 0.0002218900000000 ] - [ 0.0003026900000000, -0.0004538500000000, -0.0002888400000000 ] - [ -0.0002296000000000, -0.0004553500000000, -0.0001546000000000 ] - [ 0.0000051300000000, 0.0002525900000000, 0.0002381300000000 ] - [ 0.0000047300000000, -0.0002256700000000, 0.0002391900000000 ] - [ 0.0001237700000000, -0.0001250500000000, -0.0003079200000000 ] - [ -0.0001322800000000, -0.0001259200000000, -0.0001711200000000 ] - [ 0.0000643600000000, 0.0035000300000000, -0.0002765500000000 ] - [ 0.0000045900000000, -0.0001061700000000, -0.0002391800000000 ] - [ -0.0000086700000000, 0.0000746800000000, 0.0002915300000000 ] - [ -0.0000002900000000, 0.0000743600000000, 0.0001862100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0065155500000000, 0.0000000000000000, -0.0784705000000000 ] - [ -0.0003872500000000, 0.0000000000000000, 0.0000457400000000 ] - [ 0.0004209400000000, -0.0000022200000000, -0.0000948500000000 ] - [ 0.0004209400000000, 0.0000022200000000, -0.0000948500000000 ] - [ 0.0002752200000000, -0.0001911500000000, 0.0003497400000000 ] - [ 0.0002752200000000, 0.0001911500000000, 0.0003497400000000 ] - [ -0.0002325200000000, 0.0000000000000000, -0.0018732900000000 ] - [ -0.0004159900000000, 0.0000000000000000, -0.0001573400000000 ] - [ 0.0001692000000000, -0.0001862300000000, 0.0000535000000000 ] - [ 0.0001692000000000, 0.0001862300000000, 0.0000535000000000 ] - [ 0.0038087300000000, 0.0000000000000000, 0.0001395000000000 ] - [ -0.0001681600000000, 0.0000000000000000, -0.0002224500000000 ] - [ 0.0003919900000000, -0.0000328800000000, -0.0000262900000000 ] - [ 0.0003919900000000, 0.0000328800000000, -0.0000262900000000 ] - [ 0.0028979200000000, 0.0000000000000000, 0.0064493300000000 ] - [ -0.0001767300000000, 0.0000000000000000, 0.0002638700000000 ] - [ -0.0001063800000000, 0.0001967600000000, -0.0000520500000000 ] - [ -0.0002170500000000, 0.0000585700000000, 0.0001575000000000 ] - [ 0.0000165000000000, 0.0000071400000000, 0.0001833500000000 ] - [ 0.0000845000000000, 0.0002256800000000, -0.0000959300000000 ] - [ -0.0024533700000000, -0.0004229400000000, -0.0024140500000000 ] - [ 0.0000293500000000, -0.0002163700000000, -0.0002471700000000 ] - [ 0.0000033500000000, -0.0002516100000000, 0.0001704600000000 ] - [ -0.0000122200000000, 0.0000875700000000, 0.0003595500000000 ] - [ -0.0002940200000000, 0.0000024800000000, 0.0011395600000000 ] - [ 0.0001446100000000, 0.0001504400000000, -0.0000066900000000 ] - [ -0.0002006100000000, 0.0000000000000000, 0.0004753100000000 ] - [ -0.0000208000000000, 0.0000000000000000, -0.0002933500000000 ] - [ -0.0000926600000000, -0.0015343300000000, 0.0009806800000000 ] - [ 0.0001415600000000, -0.0000910200000000, 0.0000448700000000 ] - [ -0.0001306000000000, -0.0002136800000000, -0.0000648100000000 ] - [ -0.0006671500000000, 0.0042861600000000, 0.0014283700000000 ] - [ -0.0002170500000000, -0.0000585700000000, 0.0001575000000000 ] - [ -0.0001063800000000, -0.0001967600000000, -0.0000520500000000 ] - [ -0.0002940200000000, -0.0000024800000000, 0.0011395600000000 ] - [ 0.0001446100000000, -0.0001504400000000, -0.0000066900000000 ] - [ -0.0006671500000000, -0.0042861600000000, 0.0014283700000000 ] - [ -0.0001306000000000, 0.0002136800000000, -0.0000648100000000 ] - [ -0.0000926600000000, 0.0015343300000000, 0.0009806800000000 ] - [ 0.0001415600000000, 0.0000910200000000, 0.0000448700000000 ] - [ -0.0024533700000000, 0.0004229400000000, -0.0024140500000000 ] - [ 0.0000293500000000, 0.0002163700000000, -0.0002471700000000 ] - [ -0.0000122200000000, -0.0000875700000000, 0.0003595500000000 ] - [ 0.0000033500000000, 0.0002516100000000, 0.0001704600000000 ] - [ 0.0018396200000000, -0.0007019000000000, -0.0019587600000000 ] - [ -0.0000788300000000, -0.0002349200000000, 0.0000360600000000 ] - [ 0.0000845000000000, -0.0002256800000000, -0.0000959300000000 ] - [ 0.0000165000000000, -0.0000071400000000, 0.0001833500000000 ] - [ -0.0000127900000000, 0.0009437600000000, -0.0003552400000000 ] - [ -0.0000127900000000, -0.0009437600000000, -0.0003552400000000 ] - [ 0.0001416000000000, 0.0000000000000000, 0.0006734700000000 ] - [ -0.0000352500000000, 0.0000000000000000, 0.0003093000000000 ] - [ -0.0000340700000000, -0.0005595000000000, 0.0000823600000000 ] - [ -0.0000340700000000, 0.0005595000000000, 0.0000823600000000 ] - [ 0.0018396200000000, 0.0007019000000000, -0.0019587600000000 ] - [ -0.0000788300000000, 0.0002349200000000, 0.0000360600000000 ] - [ 0.0000780100000000, 0.0000000000000000, -0.0015937500000000 ] - [ -0.0000834300000000, 0.0000000000000000, -0.0000168800000000 ] - [ 0.0002699500000000, 0.0003654900000000, 0.0004186100000000 ] - [ 0.0002699500000000, -0.0003654900000000, 0.0004186100000000 ] - [ -0.0007494900000000, 0.0000000000000000, -0.0014160100000000 ] - [ -0.0000892000000000, 0.0000000000000000, 0.0000089000000000 ] - [ -0.0003106300000000, -0.0002529900000000, 0.0000572300000000 ] - [ -0.0003106300000000, 0.0002529900000000, 0.0000572300000000 ] - [ 0.0003595000000000, -0.0224102800000000, 0.0191251600000000 ] - [ -0.0003797600000000, -0.0002536100000000, -0.0001267100000000 ] - [ 0.0002443200000000, 0.0000519900000000, -0.0000669400000000 ] - [ 0.0003071200000000, -0.0001663700000000, 0.0000959300000000 ] - [ -0.0008719400000000, 0.0008754700000000, 0.0012339900000000 ] - [ -0.0003276300000000, 0.0001117400000000, 0.0002265900000000 ] - [ 0.0004308200000000, 0.0001295800000000, -0.0002091100000000 ] - [ 0.0003740200000000, -0.0001056700000000, -0.0004866300000000 ] - [ 0.0003071200000000, 0.0001663700000000, 0.0000959300000000 ] - [ 0.0002443200000000, -0.0000519900000000, -0.0000669400000000 ] - [ 0.0003595000000000, 0.0224102800000000, 0.0191251600000000 ] - [ -0.0003797600000000, 0.0002536100000000, -0.0001267100000000 ] - [ 0.0003740200000000, 0.0001056700000000, -0.0004866300000000 ] - [ 0.0004308200000000, -0.0001295800000000, -0.0002091100000000 ] - [ -0.0008719400000000, -0.0008754700000000, 0.0012339900000000 ] - [ -0.0003276300000000, -0.0001117400000000, 0.0002265900000000 ] - [ -0.0011679100000000, 0.0000000000000000, 0.0005172400000000 ] - [ 0.0000176900000000, 0.0000000000000000, 0.0001636300000000 ] - [ 0.0001023700000000, 0.0001636700000000, -0.0004885200000000 ] - [ 0.0001023700000000, -0.0001636700000000, -0.0004885200000000 ] - [ 0.0174943600000000, 0.0000000000000000, 0.0226957900000000 ] - [ -0.0000440700000000, 0.0000000000000000, -0.0001335800000000 ] - [ 0.0000512100000000, 0.0001799700000000, 0.0001754900000000 ] - [ 0.0000512100000000, -0.0001799700000000, 0.0001754900000000 ] - [ -0.0011356700000000, 0.0000000000000000, 0.0015983300000000 ] - [ -0.0000489300000000, 0.0000000000000000, -0.0002313300000000 ] - [ -0.0002059600000000, 0.0002823500000000, 0.0004762400000000 ] - [ -0.0002059600000000, -0.0002823500000000, 0.0004762400000000 ] - [ -0.0000244700000000, 0.0000000000000000, 0.0005150800000000 ] - [ -0.0000275800000000, 0.0000000000000000, 0.0001998300000000 ] - [ 0.0004767500000000, -0.0003061500000000, -0.0002348500000000 ] - [ 0.0004767500000000, 0.0003061500000000, -0.0002348500000000 ] - [ 0.0002248500000000, 0.0000000000000000, 0.0001222900000000 ] - [ 0.0000011800000000, 0.0000000000000000, 0.0002711200000000 ] - [ 0.0000618100000000, -0.0000104000000000, -0.0003337000000000 ] - [ 0.0000618100000000, 0.0000104000000000, -0.0003337000000000 ] - [ -0.0131515600000000, 0.0000000000000000, 0.0106020600000000 ] - [ -0.0000082600000000, 0.0000000000000000, -0.0002011400000000 ] - [ 0.0000098800000000, 0.0002519300000000, 0.0002464700000000 ] - [ 0.0000098800000000, -0.0002519300000000, 0.0002464700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0056213900000000, 0.0000000000000000, 0.0788460000000000 ] - [ -0.0004450600000000, 0.0000000000000000, 0.0002555400000000 ] - [ 0.0004115200000000, 0.0000026200000000, -0.0002055100000000 ] - [ 0.0004115200000000, -0.0000026200000000, -0.0002055100000000 ] - [ 0.0005544200000000, 0.0001898500000000, -0.0000471800000000 ] - [ 0.0005544200000000, -0.0001898500000000, -0.0000471800000000 ] - [ -0.0006011500000000, 0.0000000000000000, 0.0015733600000000 ] - [ -0.0004163800000000, 0.0000000000000000, -0.0001441500000000 ] - [ 0.0002680600000000, 0.0001863400000000, 0.0003079800000000 ] - [ 0.0002680600000000, -0.0001863400000000, 0.0003079800000000 ] - [ -0.0042504500000000, 0.0000000000000000, -0.0004665600000000 ] - [ -0.0002690300000000, 0.0000000000000000, -0.0001348100000000 ] - [ 0.0000467200000000, 0.0000337800000000, -0.0003336700000000 ] - [ 0.0000467200000000, -0.0000337800000000, -0.0003336700000000 ] - [ -0.0033628100000000, 0.0000000000000000, -0.0061431900000000 ] - [ -0.0002604300000000, 0.0000000000000000, 0.0000939200000000 ] - [ -0.0002274200000000, 0.0000790700000000, 0.0001905300000000 ] - [ -0.0001160500000000, 0.0002196500000000, -0.0000185300000000 ] - [ 0.0000346400000000, 0.0004127000000000, -0.0004536800000000 ] - [ -0.0000313800000000, 0.0001921000000000, -0.0001728600000000 ] - [ 0.0023853700000000, 0.0000188700000000, 0.0021507300000000 ] - [ -0.0000817700000000, -0.0002007700000000, -0.0000221200000000 ] - [ 0.0000491400000000, -0.0001660400000000, 0.0000987900000000 ] - [ 0.0000652100000000, -0.0005076200000000, -0.0000913200000000 ] - [ 0.0006237700000000, 0.0002830900000000, -0.0012830300000000 ] - [ 0.0001875900000000, 0.0001286200000000, -0.0001336900000000 ] - [ 0.0001631900000000, 0.0000000000000000, -0.0010878100000000 ] - [ -0.0000285000000000, 0.0000000000000000, -0.0003206100000000 ] - [ 0.0004269500000000, 0.0012652900000000, -0.0008349800000000 ] - [ 0.0001916500000000, -0.0001866800000000, 0.0000962200000000 ] - [ -0.0002029800000000, -0.0000648800000000, -0.0000733100000000 ] - [ 0.0003257100000000, -0.0045168300000000, -0.0015473600000000 ] - [ -0.0001160500000000, -0.0002196500000000, -0.0000185300000000 ] - [ -0.0002274200000000, -0.0000790700000000, 0.0001905300000000 ] - [ 0.0006237700000000, -0.0002830900000000, -0.0012830300000000 ] - [ 0.0001875900000000, -0.0001286200000000, -0.0001336900000000 ] - [ 0.0003257100000000, 0.0045168300000000, -0.0015473600000000 ] - [ -0.0002029800000000, 0.0000648800000000, -0.0000733100000000 ] - [ 0.0004269500000000, -0.0012652900000000, -0.0008349800000000 ] - [ 0.0001916500000000, 0.0001866800000000, 0.0000962200000000 ] - [ 0.0023853700000000, -0.0000188700000000, 0.0021507300000000 ] - [ -0.0000817700000000, 0.0002007700000000, -0.0000221200000000 ] - [ 0.0000652100000000, 0.0005076200000000, -0.0000913200000000 ] - [ 0.0000491400000000, 0.0001660400000000, 0.0000987900000000 ] - [ -0.0018826300000000, 0.0002905300000000, 0.0022348500000000 ] - [ 0.0000266000000000, -0.0001822400000000, 0.0002326000000000 ] - [ -0.0000313800000000, -0.0001921000000000, -0.0001728600000000 ] - [ 0.0000346400000000, -0.0004127000000000, -0.0004536800000000 ] - [ 0.0000614100000000, -0.0009383200000000, -0.0002647900000000 ] - [ 0.0000614100000000, 0.0009383200000000, -0.0002647900000000 ] - [ -0.0001884800000000, 0.0000000000000000, -0.0000633300000000 ] - [ -0.0000137500000000, 0.0000000000000000, 0.0003050800000000 ] - [ 0.0000836100000000, 0.0005579000000000, 0.0005318700000000 ] - [ 0.0000836100000000, -0.0005579000000000, 0.0005318700000000 ] - [ -0.0018826300000000, -0.0002905300000000, 0.0022348500000000 ] - [ 0.0000266000000000, 0.0001822400000000, 0.0002326000000000 ] - [ -0.0002814200000000, 0.0000000000000000, 0.0016288700000000 ] - [ -0.0001181300000000, 0.0000000000000000, 0.0000445500000000 ] - [ -0.0000686800000000, -0.0003632600000000, -0.0003938800000000 ] - [ -0.0000686800000000, 0.0003632600000000, -0.0003938800000000 ] - [ 0.0005521000000000, 0.0000000000000000, 0.0014018700000000 ] - [ -0.0001123100000000, 0.0000000000000000, -0.0000355400000000 ] - [ 0.0005119000000000, 0.0002536800000000, -0.0000835500000000 ] - [ 0.0005119000000000, -0.0002536800000000, -0.0000835500000000 ] - [ -0.0010787200000000, 0.0228501100000000, -0.0197466000000000 ] - [ -0.0002888900000000, 0.0000439300000000, -0.0001264800000000 ] - [ 0.0004243700000000, -0.0002647200000000, 0.0003218900000000 ] - [ 0.0003611000000000, -0.0000442900000000, 0.0001572900000000 ] - [ 0.0001971200000000, -0.0006623000000000, -0.0009811700000000 ] - [ -0.0003411100000000, 0.0000984900000000, 0.0000264400000000 ] - [ 0.0002390000000000, 0.0000805000000000, -0.0000460900000000 ] - [ 0.0002954100000000, 0.0003163000000000, 0.0002312400000000 ] - [ 0.0003611000000000, 0.0000442900000000, 0.0001572900000000 ] - [ 0.0004243700000000, 0.0002647200000000, 0.0003218900000000 ] - [ -0.0010787200000000, -0.0228501100000000, -0.0197466000000000 ] - [ -0.0002888900000000, -0.0000439300000000, -0.0001264800000000 ] - [ 0.0002954100000000, -0.0003163000000000, 0.0002312400000000 ] - [ 0.0002390000000000, -0.0000805000000000, -0.0000460900000000 ] - [ 0.0001971200000000, 0.0006623000000000, -0.0009811700000000 ] - [ -0.0003411100000000, -0.0000984900000000, 0.0000264400000000 ] - [ 0.0011574600000000, 0.0000000000000000, -0.0002089000000000 ] - [ -0.0000327300000000, 0.0000000000000000, 0.0001423200000000 ] - [ -0.0000855300000000, -0.0001666000000000, 0.0001795800000000 ] - [ -0.0000855300000000, 0.0001666000000000, 0.0001795800000000 ] - [ -0.0168868600000000, 0.0000000000000000, -0.0225870100000000 ] - [ 0.0000291000000000, 0.0000000000000000, -0.0001722200000000 ] - [ -0.0000365200000000, -0.0001808600000000, 0.0001286700000000 ] - [ -0.0000365200000000, 0.0001808600000000, 0.0001286700000000 ] - [ 0.0010428100000000, 0.0000000000000000, -0.0020168100000000 ] - [ -0.0000240200000000, 0.0000000000000000, -0.0002131900000000 ] - [ 0.0002795700000000, -0.0002779900000000, -0.0000333200000000 ] - [ 0.0002795700000000, 0.0002779900000000, -0.0000333200000000 ] - [ -0.0000471400000000, 0.0000000000000000, -0.0000745600000000 ] - [ -0.0000450700000000, 0.0000000000000000, 0.0002440800000000 ] - [ -0.0004053900000000, 0.0003086200000000, -0.0002092900000000 ] - [ -0.0004053900000000, -0.0003086200000000, -0.0002092900000000 ] - [ -0.0002156400000000, 0.0000000000000000, 0.0003576100000000 ] - [ 0.0000080600000000, 0.0000000000000000, 0.0002074800000000 ] - [ -0.0000709600000000, 0.0000105100000000, -0.0001435000000000 ] - [ -0.0000709600000000, -0.0000105100000000, -0.0001435000000000 ] - [ 0.0127801300000000, 0.0000000000000000, -0.0109041500000000 ] - [ 0.0000173200000000, 0.0000000000000000, -0.0002772700000000 ] - [ -0.0000189100000000, -0.0002536600000000, 0.0002319400000000 ] - [ -0.0000189100000000, 0.0002536600000000, 0.0002319400000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002895300000000, -0.0000227900000000, 0.0001008900000000 ] - [ -0.0002895300000000, 0.0000227900000000, 0.0001008900000000 ] - [ 0.0038885000000000, 0.0000000000000000, 0.0038568800000000 ] - [ 0.0004555200000000, 0.0000000000000000, -0.0001001200000000 ] - [ 0.0013697400000000, 0.0000000000000000, -0.0029792000000000 ] - [ 0.0004047500000000, 0.0000000000000000, 0.0001086000000000 ] - [ -0.0004830900000000, 0.0001969000000000, -0.0003236700000000 ] - [ -0.0004830900000000, -0.0001969000000000, -0.0003236700000000 ] - [ -0.0557995100000000, 0.0000000000000000, 0.0025089400000000 ] - [ 0.0001288100000000, 0.0000000000000000, 0.0001915800000000 ] - [ -0.0004368900000000, 0.0001327500000000, -0.0001790100000000 ] - [ -0.0004368900000000, -0.0001327500000000, -0.0001790100000000 ] - [ 0.0012119700000000, 0.0000000000000000, 0.0000876800000000 ] - [ 0.0002696500000000, 0.0000000000000000, -0.0002367800000000 ] - [ -0.0001271300000000, 0.0000996700000000, -0.0000030800000000 ] - [ -0.0001271300000000, -0.0000996700000000, -0.0000030800000000 ] - [ -0.0008857700000000, -0.0000830900000000, 0.0002440500000000 ] - [ -0.0002574900000000, 0.0001626700000000, -0.0000219400000000 ] - [ 0.0021578200000000, 0.0003553600000000, -0.0002995500000000 ] - [ 0.0000320000000000, 0.0002113800000000, -0.0000395400000000 ] - [ -0.0001402200000000, -0.0007112100000000, -0.0002084800000000 ] - [ -0.0000939500000000, -0.0001828900000000, -0.0001246000000000 ] - [ -0.0021962500000000, -0.0028833200000000, 0.0032240700000000 ] - [ 0.0000186800000000, -0.0002168500000000, 0.0002890500000000 ] - [ 0.0001613900000000, 0.0000648600000000, -0.0001205100000000 ] - [ 0.0006716600000000, 0.0005614900000000, -0.0011417600000000 ] - [ 0.0000710300000000, -0.0002591500000000, -0.0000144300000000 ] - [ 0.0000710300000000, 0.0002591500000000, -0.0000144300000000 ] - [ 0.0011638700000000, 0.0014899600000000, -0.0003441000000000 ] - [ 0.0002430000000000, -0.0001774000000000, 0.0000650600000000 ] - [ 0.0013886300000000, -0.0000478800000000, 0.0004855100000000 ] - [ -0.0000803600000000, -0.0001411900000000, -0.0001060300000000 ] - [ -0.0008857700000000, 0.0000830900000000, 0.0002440500000000 ] - [ -0.0002574900000000, -0.0001626700000000, -0.0000219400000000 ] - [ 0.0006716600000000, -0.0005614900000000, -0.0011417600000000 ] - [ 0.0001613900000000, -0.0000648600000000, -0.0001205100000000 ] - [ 0.0013886300000000, 0.0000478800000000, 0.0004855100000000 ] - [ -0.0000803600000000, 0.0001411900000000, -0.0001060300000000 ] - [ 0.0002430000000000, 0.0001774000000000, 0.0000650600000000 ] - [ 0.0011638700000000, -0.0014899600000000, -0.0003441000000000 ] - [ -0.0000939500000000, 0.0001828900000000, -0.0001246000000000 ] - [ -0.0001402200000000, 0.0007112100000000, -0.0002084800000000 ] - [ -0.0021962500000000, 0.0028833200000000, 0.0032240700000000 ] - [ 0.0000186800000000, 0.0002168500000000, 0.0002890500000000 ] - [ 0.0001353000000000, 0.0000681700000000, -0.0000008400000000 ] - [ 0.0000141000000000, -0.0002355900000000, 0.0001158000000000 ] - [ 0.0021578200000000, -0.0003553600000000, -0.0002995500000000 ] - [ 0.0000320000000000, -0.0002113800000000, -0.0000395400000000 ] - [ 0.0006973500000000, 0.0000000000000000, -0.0006570900000000 ] - [ 0.0000398900000000, 0.0000000000000000, -0.0003281600000000 ] - [ 0.0000071200000000, 0.0004000000000000, 0.0002972700000000 ] - [ 0.0000071200000000, -0.0004000000000000, 0.0002972700000000 ] - [ -0.0008001400000000, 0.0000000000000000, -0.0019105700000000 ] - [ -0.0000012100000000, 0.0000000000000000, 0.0003005200000000 ] - [ 0.0000141000000000, 0.0002355900000000, 0.0001158000000000 ] - [ 0.0001353000000000, -0.0000681700000000, -0.0000008400000000 ] - [ -0.0005187900000000, 0.0002257600000000, 0.0002990400000000 ] - [ -0.0005187900000000, -0.0002257600000000, 0.0002990400000000 ] - [ 0.0063575800000000, 0.0000000000000000, 0.0122296500000000 ] - [ 0.0001151200000000, 0.0000000000000000, 0.0000221700000000 ] - [ 0.0001640500000000, -0.0004838500000000, -0.0001575400000000 ] - [ 0.0001640500000000, 0.0004838500000000, -0.0001575400000000 ] - [ -0.0002152200000000, 0.0000000000000000, 0.0000076600000000 ] - [ 0.0001161800000000, 0.0000000000000000, -0.0000022600000000 ] - [ -0.0003794700000000, -0.0001265500000000, -0.0000669300000000 ] - [ -0.0006177600000000, -0.0000803400000000, 0.0000134300000000 ] - [ -0.0003115400000000, -0.0004050900000000, -0.0010752400000000 ] - [ 0.0003342300000000, -0.0001153500000000, 0.0000963300000000 ] - [ -0.0001528500000000, -0.0001321200000000, 0.0005063700000000 ] - [ -0.0002474400000000, 0.0002147600000000, 0.0000858300000000 ] - [ 0.0090121800000000, 0.0133916800000000, -0.0075640900000000 ] - [ 0.0003683700000000, 0.0001791100000000, -0.0001170600000000 ] - [ -0.0003115400000000, 0.0004050900000000, -0.0010752400000000 ] - [ 0.0003342300000000, 0.0001153500000000, 0.0000963300000000 ] - [ -0.0006177600000000, 0.0000803400000000, 0.0000134300000000 ] - [ -0.0003794700000000, 0.0001265500000000, -0.0000669300000000 ] - [ 0.0090121800000000, -0.0133916800000000, -0.0075640900000000 ] - [ 0.0003683700000000, -0.0001791100000000, -0.0001170600000000 ] - [ -0.0002474400000000, -0.0002147600000000, 0.0000858300000000 ] - [ -0.0001528500000000, 0.0001321200000000, 0.0005063700000000 ] - [ -0.0000556600000000, -0.0001458600000000, 0.0002166400000000 ] - [ -0.0000556600000000, 0.0001458600000000, 0.0002166400000000 ] - [ -0.0008659800000000, 0.0000000000000000, 0.0003908800000000 ] - [ 0.0000104400000000, 0.0000000000000000, -0.0001500200000000 ] - [ -0.0000142300000000, 0.0001833300000000, -0.0002569600000000 ] - [ -0.0000142300000000, -0.0001833300000000, -0.0002569600000000 ] - [ 0.0276337800000000, 0.0000000000000000, -0.0032864800000000 ] - [ -0.0000024500000000, 0.0000000000000000, 0.0001065400000000 ] - [ -0.0002266800000000, -0.0001641000000000, -0.0001350000000000 ] - [ -0.0002266800000000, 0.0001641000000000, -0.0001350000000000 ] - [ -0.0002978200000000, 0.0000000000000000, 0.0004216100000000 ] - [ 0.0000191400000000, 0.0000000000000000, 0.0002397700000000 ] - [ 0.0003270000000000, 0.0002941100000000, 0.0005887500000000 ] - [ 0.0003270000000000, -0.0002941100000000, 0.0005887500000000 ] - [ -0.0001973200000000, 0.0000000000000000, 0.0023745000000000 ] - [ 0.0000561600000000, 0.0000000000000000, -0.0002022500000000 ] - [ 0.0001228500000000, 0.0000344300000000, 0.0001822900000000 ] - [ 0.0001228500000000, -0.0000344300000000, 0.0001822900000000 ] - [ 0.0010267900000000, 0.0000000000000000, -0.0021476000000000 ] - [ -0.0000048300000000, 0.0000000000000000, -0.0002444500000000 ] - [ -0.0001508100000000, -0.0001128000000000, -0.0001973600000000 ] - [ -0.0001508100000000, 0.0001128000000000, -0.0001973600000000 ] - [ -0.0030687800000000, 0.0000000000000000, 0.0005481600000000 ] - [ -0.0000028700000000, 0.0000000000000000, 0.0002245000000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005423200000000, 0.0000227700000000, 0.0001998400000000 ] - [ -0.0005423200000000, -0.0000227700000000, 0.0001998400000000 ] - [ -0.0030247300000000, 0.0000000000000000, -0.0042020400000000 ] - [ 0.0003772100000000, 0.0000000000000000, -0.0002009500000000 ] - [ -0.0005311600000000, 0.0000000000000000, 0.0032813400000000 ] - [ 0.0004278300000000, 0.0000000000000000, 0.0001923200000000 ] - [ -0.0003497100000000, -0.0001956400000000, 0.0000218100000000 ] - [ -0.0003497100000000, 0.0001956400000000, 0.0000218100000000 ] - [ 0.0547061600000000, 0.0000000000000000, -0.0024006500000000 ] - [ 0.0003082100000000, 0.0000000000000000, 0.0001667700000000 ] - [ -0.0000020100000000, -0.0001320800000000, -0.0001801200000000 ] - [ -0.0000020100000000, 0.0001320800000000, -0.0001801200000000 ] - [ -0.0007745400000000, 0.0000000000000000, -0.0004442500000000 ] - [ 0.0001677200000000, 0.0000000000000000, -0.0001218800000000 ] - [ -0.0003088000000000, -0.0000986800000000, 0.0003600900000000 ] - [ -0.0003088000000000, 0.0000986800000000, 0.0003600900000000 ] - [ 0.0005522200000000, 0.0003618200000000, -0.0001035400000000 ] - [ -0.0000753400000000, 0.0001148500000000, 0.0001621800000000 ] - [ -0.0021055800000000, 0.0000611900000000, 0.0000273200000000 ] - [ 0.0000207500000000, 0.0002075000000000, -0.0002293300000000 ] - [ 0.0000849200000000, 0.0002935700000000, -0.0000596800000000 ] - [ 0.0000408200000000, -0.0002349300000000, -0.0001443300000000 ] - [ 0.0022435900000000, 0.0024574100000000, -0.0029426500000000 ] - [ 0.0000341900000000, -0.0002005800000000, -0.0000193000000000 ] - [ 0.0001709200000000, 0.0002131600000000, -0.0000195600000000 ] - [ -0.0003431700000000, -0.0002862200000000, 0.0009994100000000 ] - [ -0.0001232700000000, 0.0002570900000000, -0.0005998400000000 ] - [ -0.0001232700000000, -0.0002570900000000, -0.0005998400000000 ] - [ -0.0008196000000000, -0.0017731500000000, 0.0004843800000000 ] - [ 0.0000908100000000, -0.0001009300000000, 0.0000753300000000 ] - [ -0.0017409200000000, -0.0002426500000000, -0.0006320400000000 ] - [ -0.0002529900000000, -0.0001373900000000, -0.0000337900000000 ] - [ 0.0005522200000000, -0.0003618200000000, -0.0001035400000000 ] - [ -0.0000753400000000, -0.0001148500000000, 0.0001621800000000 ] - [ -0.0003431700000000, 0.0002862200000000, 0.0009994100000000 ] - [ 0.0001709200000000, -0.0002131600000000, -0.0000195600000000 ] - [ -0.0017409200000000, 0.0002426500000000, -0.0006320400000000 ] - [ -0.0002529900000000, 0.0001373900000000, -0.0000337900000000 ] - [ 0.0000908100000000, 0.0001009300000000, 0.0000753300000000 ] - [ -0.0008196000000000, 0.0017731500000000, 0.0004843800000000 ] - [ 0.0000408200000000, 0.0002349300000000, -0.0001443300000000 ] - [ 0.0000849200000000, -0.0002935700000000, -0.0000596800000000 ] - [ 0.0022435900000000, -0.0024574100000000, -0.0029426500000000 ] - [ 0.0000341900000000, 0.0002005800000000, -0.0000193000000000 ] - [ -0.0001861600000000, -0.0004865700000000, 0.0002697600000000 ] - [ -0.0000657000000000, -0.0001823800000000, 0.0001534100000000 ] - [ -0.0021055800000000, -0.0000611900000000, 0.0000273200000000 ] - [ 0.0000207500000000, -0.0002075000000000, -0.0002293300000000 ] - [ -0.0006484100000000, 0.0000000000000000, 0.0000372000000000 ] - [ 0.0000093000000000, 0.0000000000000000, -0.0002865900000000 ] - [ -0.0000551800000000, -0.0003984900000000, 0.0003173400000000 ] - [ -0.0000551800000000, 0.0003984900000000, 0.0003173400000000 ] - [ 0.0008505700000000, 0.0000000000000000, 0.0025189900000000 ] - [ 0.0000511100000000, 0.0000000000000000, 0.0003138700000000 ] - [ -0.0000657000000000, 0.0001823800000000, 0.0001534100000000 ] - [ -0.0001861600000000, 0.0004865700000000, 0.0002697600000000 ] - [ 0.0003149700000000, -0.0002237900000000, -0.0002695800000000 ] - [ 0.0003149700000000, 0.0002237900000000, -0.0002695800000000 ] - [ -0.0060755700000000, 0.0000000000000000, -0.0122398300000000 ] - [ 0.0000871000000000, 0.0000000000000000, 0.0000041200000000 ] - [ -0.0003656200000000, 0.0004806500000000, 0.0001301900000000 ] - [ -0.0003656200000000, -0.0004806500000000, 0.0001301900000000 ] - [ 0.0004167000000000, 0.0000000000000000, -0.0000384700000000 ] - [ 0.0000856000000000, 0.0000000000000000, -0.0000251600000000 ] - [ -0.0002891500000000, -0.0000844900000000, -0.0001858300000000 ] - [ -0.0000501200000000, -0.0001309700000000, -0.0002665900000000 ] - [ 0.0009741300000000, 0.0001943900000000, 0.0013238500000000 ] - [ 0.0003335800000000, -0.0000953900000000, 0.0001568900000000 ] - [ -0.0005160100000000, 0.0003405900000000, -0.0002502600000000 ] - [ -0.0004206700000000, -0.0000027300000000, 0.0001669200000000 ] - [ -0.0083076500000000, -0.0133558900000000, 0.0074294400000000 ] - [ 0.0003002000000000, 0.0000318100000000, -0.0001362000000000 ] - [ 0.0009741300000000, -0.0001943900000000, 0.0013238500000000 ] - [ 0.0003335800000000, 0.0000953900000000, 0.0001568900000000 ] - [ -0.0000501200000000, 0.0001309700000000, -0.0002665900000000 ] - [ -0.0002891500000000, 0.0000844900000000, -0.0001858300000000 ] - [ -0.0083076500000000, 0.0133558900000000, 0.0074294400000000 ] - [ 0.0003002000000000, -0.0000318100000000, -0.0001362000000000 ] - [ -0.0004206700000000, 0.0000027300000000, 0.0001669200000000 ] - [ -0.0005160100000000, -0.0003405900000000, -0.0002502600000000 ] - [ 0.0000402300000000, 0.0001450700000000, 0.0000885100000000 ] - [ 0.0000402300000000, -0.0001450700000000, 0.0000885100000000 ] - [ 0.0008788500000000, 0.0000000000000000, -0.0006977300000000 ] - [ 0.0000046400000000, 0.0000000000000000, -0.0001548900000000 ] - [ -0.0000003300000000, -0.0001820700000000, -0.0000483400000000 ] - [ -0.0000003300000000, 0.0001820700000000, -0.0000483400000000 ] - [ -0.0262625600000000, 0.0000000000000000, 0.0036938800000000 ] - [ 0.0000175400000000, 0.0000000000000000, 0.0001984900000000 ] - [ 0.0001532300000000, 0.0001646800000000, -0.0003094600000000 ] - [ 0.0001532300000000, -0.0001646800000000, -0.0003094600000000 ] - [ 0.0003713600000000, 0.0000000000000000, 0.0000401700000000 ] - [ 0.0000535300000000, 0.0000000000000000, 0.0002048400000000 ] - [ -0.0004003400000000, -0.0002957300000000, -0.0001453500000000 ] - [ -0.0004003400000000, 0.0002957300000000, -0.0001453500000000 ] - [ 0.0002596200000000, 0.0000000000000000, -0.0028094300000000 ] - [ 0.0000168500000000, 0.0000000000000000, -0.0002414200000000 ] - [ -0.0001134900000000, -0.0000345600000000, 0.0002965300000000 ] - [ -0.0001134900000000, 0.0000345600000000, 0.0002965300000000 ] - [ -0.0010257200000000, 0.0000000000000000, 0.0016570100000000 ] - [ -0.0000040300000000, 0.0000000000000000, -0.0002340500000000 ] - [ 0.0001593000000000, 0.0001128200000000, -0.0002802100000000 ] - [ 0.0001593000000000, -0.0001128200000000, -0.0002802100000000 ] - [ 0.0031037900000000, 0.0000000000000000, -0.0000795700000000 ] - [ -0.0000064200000000, 0.0000000000000000, 0.0002535100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005389500000000, -0.0000744700000000, -0.0000360900000000 ] - [ -0.0002945500000000, -0.0000752800000000, 0.0003364700000000 ] - [ 0.0004176600000000, 0.0021552200000000, -0.0001505400000000 ] - [ 0.0004162000000000, 0.0001343000000000, -0.0001501900000000 ] - [ 0.0004347600000000, -0.0078305900000000, 0.0001323900000000 ] - [ 0.0004160100000000, 0.0001059400000000, 0.0001502500000000 ] - [ -0.0004363300000000, 0.0000124300000000, -0.0001178600000000 ] - [ -0.0003966100000000, 0.0000114000000000, -0.0001844700000000 ] - [ 0.0007215800000000, -0.0584560500000000, -0.0005068800000000 ] - [ 0.0002183300000000, 0.0001167400000000, 0.0001795300000000 ] - [ -0.0000860100000000, 0.0000368600000000, -0.0003342300000000 ] - [ -0.0003508100000000, 0.0000356300000000, -0.0000247000000000 ] - [ 0.0002158400000000, 0.0003202400000000, -0.0001795300000000 ] - [ 0.0002186600000000, 0.0001665800000000, -0.0001796800000000 ] - [ -0.0001195000000000, -0.0002949200000000, 0.0006128500000000 ] - [ -0.0003177600000000, -0.0002984600000000, -0.0002595000000000 ] - [ -0.0001797300000000, -0.0000459200000000, 0.0001444200000000 ] - [ -0.0001967400000000, 0.0003211000000000, 0.0000111000000000 ] - [ -0.0016670700000000, 0.0000672300000000, 0.0001056400000000 ] - [ 0.0000195800000000, 0.0004672600000000, -0.0001096300000000 ] - [ -0.0002643500000000, -0.0004282800000000, -0.0004406600000000 ] - [ -0.0000505600000000, -0.0000562800000000, -0.0000991000000000 ] - [ -0.0032803900000000, 0.0007855500000000, -0.0017794100000000 ] - [ -0.0000008800000000, 0.0000036800000000, 0.0000911300000000 ] - [ 0.0002297300000000, 0.0003979100000000, -0.0000097900000000 ] - [ 0.0001222900000000, -0.0000567200000000, -0.0016504500000000 ] - [ -0.0000151000000000, 0.0019249700000000, -0.0003145300000000 ] - [ -0.0000385800000000, 0.0019240600000000, -0.0002942300000000 ] - [ 0.0001781500000000, -0.0006149400000000, 0.0001666400000000 ] - [ 0.0001978100000000, 0.0000810100000000, 0.0001244200000000 ] - [ 0.0009052700000000, 0.0000728400000000, 0.0017204600000000 ] - [ -0.0001584200000000, 0.0000499000000000, -0.0000716400000000 ] - [ -0.0001524100000000, -0.0003262000000000, -0.0000047800000000 ] - [ -0.0001360700000000, 0.0000439900000000, 0.0001280300000000 ] - [ 0.0002084000000000, -0.0003254600000000, 0.0015040800000000 ] - [ 0.0001019800000000, 0.0001211500000000, -0.0001305900000000 ] - [ -0.0012473200000000, 0.0003540200000000, -0.0018613000000000 ] - [ -0.0001756800000000, 0.0003268900000000, -0.0000673000000000 ] - [ 0.0001357700000000, 0.0003590300000000, 0.0000156300000000 ] - [ 0.0001578700000000, -0.0003392100000000, -0.0000275300000000 ] - [ -0.0000012800000000, 0.0003606200000000, -0.0001708800000000 ] - [ 0.0002129100000000, -0.0000129900000000, 0.0001691600000000 ] - [ 0.0033494300000000, 0.0012110300000000, 0.0020788500000000 ] - [ 0.0000530600000000, 0.0004197200000000, 0.0001793600000000 ] - [ -0.0000062800000000, -0.0003163200000000, 0.0000984000000000 ] - [ -0.0000128000000000, -0.0000782300000000, 0.0001424400000000 ] - [ 0.0017261700000000, -0.0003600100000000, -0.0003766500000000 ] - [ 0.0000326400000000, 0.0000489500000000, -0.0001588600000000 ] - [ 0.0000227600000000, 0.0009068200000000, -0.0003085900000000 ] - [ 0.0000248700000000, 0.0001437600000000, -0.0003072700000000 ] - [ -0.0000912700000000, -0.0001344700000000, 0.0003958500000000 ] - [ 0.0000433300000000, -0.0001356600000000, 0.0002189200000000 ] - [ 0.0000255900000000, -0.0000008300000000, 0.0003066100000000 ] - [ 0.0000251300000000, 0.0001158200000000, 0.0003070600000000 ] - [ -0.0000385100000000, 0.0003384800000000, 0.0001271800000000 ] - [ -0.0000453600000000, 0.0001000000000000, 0.0001714500000000 ] - [ 0.0002705600000000, -0.0004341700000000, -0.0005636700000000 ] - [ -0.0004776800000000, -0.0004376800000000, 0.0005972500000000 ] - [ 0.0001341600000000, 0.0031670100000000, 0.0001076300000000 ] - [ 0.0001009900000000, -0.0001915200000000, 0.0000132100000000 ] - [ -0.0003958200000000, -0.0002617900000000, 0.0000429300000000 ] - [ 0.0001935500000000, -0.0002586200000000, -0.0000699400000000 ] - [ 0.0001012900000000, -0.0000090700000000, -0.0000133100000000 ] - [ 0.0001007700000000, -0.0001532800000000, -0.0000136500000000 ] - [ -0.0003185900000000, -0.0001478200000000, -0.0001791400000000 ] - [ -0.0001685800000000, 0.0000294600000000, 0.0000530800000000 ] - [ 0.0007626900000000, 0.0000378000000000, 0.0002141100000000 ] - [ 0.0003202300000000, -0.0003489500000000, 0.0001681200000000 ] - [ -0.0003793500000000, 0.0001258300000000, 0.0002145100000000 ] - [ -0.0002775000000000, 0.0000299500000000, 0.0001042300000000 ] - [ 0.0127041400000000, 0.0254965700000000, -0.0131278800000000 ] - [ 0.0003313600000000, -0.0001767600000000, -0.0001462000000000 ] - [ -0.0000935200000000, 0.0002494000000000, 0.0000403800000000 ] - [ 0.0003471800000000, -0.0001377000000000, 0.0000848900000000 ] - [ -0.0004984700000000, 0.0002383700000000, -0.0003046400000000 ] - [ -0.0003499200000000, 0.0000641600000000, -0.0000722300000000 ] - [ -0.0125198400000000, 0.0259246700000000, 0.0134577300000000 ] - [ 0.0003370300000000, -0.0003890700000000, -0.0001069900000000 ] - [ -0.0003911200000000, -0.0001820100000000, 0.0001492000000000 ] - [ -0.0002902600000000, -0.0000838500000000, 0.0000404700000000 ] - [ -0.0000264400000000, 0.0000319500000000, 0.0000724700000000 ] - [ 0.0000109300000000, 0.0000328300000000, 0.0002339400000000 ] - [ 0.0000076700000000, 0.0015862800000000, -0.0001578400000000 ] - [ 0.0000076600000000, -0.0002469400000000, -0.0001523600000000 ] - [ 0.0000705000000000, -0.0001616600000000, 0.0001496300000000 ] - [ -0.0000845000000000, -0.0001590600000000, -0.0004554500000000 ] - [ -0.0000680300000000, 0.0034882300000000, 0.0001571000000000 ] - [ 0.0000073700000000, -0.0001826200000000, 0.0001525100000000 ] - [ 0.0003302300000000, -0.0004158100000000, -0.0001890700000000 ] - [ -0.0004052400000000, -0.0004154700000000, -0.0002549800000000 ] - [ 0.0000359500000000, 0.0001808100000000, 0.0002217400000000 ] - [ 0.0000363500000000, -0.0001708100000000, 0.0002223500000000 ] - [ -0.0002511200000000, -0.0004043100000000, -0.0000483800000000 ] - [ 0.0001791100000000, -0.0004038000000000, 0.0004929700000000 ] - [ 0.0000323700000000, 0.0011087200000000, -0.0002181800000000 ] - [ 0.0000364400000000, -0.0001613500000000, -0.0002218800000000 ] - [ -0.0000243200000000, -0.0000431000000000, 0.0001904800000000 ] - [ 0.0000334100000000, -0.0000422600000000, 0.0002881800000000 ] - [ -0.0000058000000000, 0.0009609300000000, -0.0002446300000000 ] - [ -0.0000045000000000, -0.0002038000000000, -0.0002391100000000 ] - [ 0.0001284900000000, -0.0000742800000000, -0.0001833800000000 ] - [ -0.0001197500000000, -0.0000740200000000, -0.0002951900000000 ] - [ 0.0000022500000000, 0.0001004800000000, 0.0002387600000000 ] - [ -0.0000047700000000, -0.0002617100000000, 0.0002387700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004030900000000, -0.0001802400000000, 0.0000221000000000 ] - [ -0.0004030900000000, 0.0001802400000000, 0.0000221000000000 ] - [ 0.0006247200000000, 0.0000000000000000, 0.0001507600000000 ] - [ 0.0003934300000000, 0.0000000000000000, -0.0001942600000000 ] - [ -0.0003401600000000, 0.0000000000000000, 0.0064703500000000 ] - [ 0.0004429200000000, 0.0000000000000000, 0.0002352300000000 ] - [ -0.0002714600000000, -0.0001860400000000, 0.0000018700000000 ] - [ -0.0002714600000000, 0.0001860400000000, 0.0000018700000000 ] - [ 0.0032018500000000, 0.0000000000000000, -0.0730576800000000 ] - [ 0.0002308500000000, 0.0000000000000000, 0.0000402800000000 ] - [ -0.0002172300000000, -0.0001546100000000, -0.0004096900000000 ] - [ -0.0002172300000000, 0.0001546100000000, -0.0004096900000000 ] - [ -0.0000487800000000, 0.0000000000000000, -0.0001090100000000 ] - [ 0.0002759800000000, 0.0000000000000000, -0.0000897500000000 ] - [ -0.0000373800000000, -0.0004345800000000, 0.0004828700000000 ] - [ -0.0000373800000000, 0.0004345800000000, 0.0004828700000000 ] - [ -0.0003601100000000, -0.0000294700000000, 0.0002267200000000 ] - [ -0.0001879500000000, 0.0001840400000000, 0.0001786100000000 ] - [ -0.0013161100000000, 0.0000729500000000, 0.0004552200000000 ] - [ 0.0000736000000000, 0.0001249800000000, -0.0000121200000000 ] - [ -0.0004860200000000, -0.0021328700000000, 0.0009594100000000 ] - [ -0.0000395200000000, -0.0001585500000000, -0.0000918500000000 ] - [ 0.0025709300000000, -0.0013192000000000, 0.0021170900000000 ] - [ 0.0000042600000000, -0.0001970800000000, 0.0001367400000000 ] - [ 0.0001991000000000, 0.0001090800000000, 0.0000184600000000 ] - [ 0.0004604300000000, 0.0005523000000000, 0.0004586400000000 ] - [ 0.0001595700000000, 0.0008925900000000, -0.0002050300000000 ] - [ 0.0001595700000000, -0.0008925900000000, -0.0002050300000000 ] - [ 0.0002625200000000, 0.0001626700000000, 0.0000215000000000 ] - [ 0.0000678200000000, -0.0001936100000000, -0.0000751000000000 ] - [ 0.0007817700000000, 0.0014052800000000, -0.0022974100000000 ] - [ -0.0000695900000000, -0.0001487800000000, -0.0002169300000000 ] - [ -0.0003601100000000, 0.0000294700000000, 0.0002267200000000 ] - [ -0.0001879500000000, -0.0001840400000000, 0.0001786100000000 ] - [ 0.0004604300000000, -0.0005523000000000, 0.0004586400000000 ] - [ 0.0001991000000000, -0.0001090800000000, 0.0000184600000000 ] - [ 0.0007817700000000, -0.0014052800000000, -0.0022974100000000 ] - [ -0.0000695900000000, 0.0001487800000000, -0.0002169300000000 ] - [ 0.0000678200000000, 0.0001936100000000, -0.0000751000000000 ] - [ 0.0002625200000000, -0.0001626700000000, 0.0000215000000000 ] - [ -0.0000395200000000, 0.0001585500000000, -0.0000918500000000 ] - [ -0.0004860200000000, 0.0021328700000000, 0.0009594100000000 ] - [ 0.0025709300000000, 0.0013192000000000, 0.0021170900000000 ] - [ 0.0000042600000000, 0.0001970800000000, 0.0001367400000000 ] - [ -0.0000245100000000, -0.0002735300000000, 0.0000508000000000 ] - [ -0.0000393600000000, -0.0001736800000000, 0.0001157500000000 ] - [ -0.0013161100000000, -0.0000729500000000, 0.0004552200000000 ] - [ 0.0000736000000000, -0.0001249800000000, -0.0000121200000000 ] - [ 0.0009783900000000, 0.0000000000000000, 0.0015017600000000 ] - [ 0.0000529100000000, 0.0000000000000000, -0.0002742000000000 ] - [ -0.0000828000000000, -0.0001258800000000, 0.0005259400000000 ] - [ -0.0000828000000000, 0.0001258800000000, 0.0005259400000000 ] - [ -0.0019927600000000, 0.0000000000000000, 0.0001250300000000 ] - [ -0.0000155600000000, 0.0000000000000000, 0.0002942200000000 ] - [ -0.0000393600000000, 0.0001736800000000, 0.0001157500000000 ] - [ -0.0000245100000000, 0.0002735300000000, 0.0000508000000000 ] - [ 0.0000067700000000, 0.0000992200000000, -0.0004140500000000 ] - [ 0.0000067700000000, -0.0000992200000000, -0.0004140500000000 ] - [ 0.0122878900000000, 0.0000000000000000, 0.0381972000000000 ] - [ 0.0001063900000000, 0.0000000000000000, 0.0000282700000000 ] - [ -0.0002280200000000, -0.0001228200000000, 0.0000104000000000 ] - [ -0.0002280200000000, 0.0001228200000000, 0.0000104000000000 ] - [ 0.0002897500000000, 0.0000000000000000, -0.0000944900000000 ] - [ 0.0001049000000000, 0.0000000000000000, -0.0000517100000000 ] - [ -0.0003053800000000, -0.0000006800000000, -0.0001229500000000 ] - [ -0.0009659300000000, -0.0006015000000000, -0.0005671700000000 ] - [ 0.0006481300000000, 0.0000359000000000, 0.0002401600000000 ] - [ 0.0003824100000000, -0.0000387200000000, 0.0000366300000000 ] - [ -0.0000367800000000, 0.0004768200000000, 0.0000955200000000 ] - [ -0.0003373700000000, -0.0000199100000000, 0.0001233600000000 ] - [ -0.0072480100000000, -0.0155346200000000, 0.0103118500000000 ] - [ 0.0003369600000000, -0.0000655500000000, -0.0001080800000000 ] - [ 0.0006481300000000, -0.0000359000000000, 0.0002401600000000 ] - [ 0.0003824100000000, 0.0000387200000000, 0.0000366300000000 ] - [ -0.0009659300000000, 0.0006015000000000, -0.0005671700000000 ] - [ -0.0003053800000000, 0.0000006800000000, -0.0001229500000000 ] - [ -0.0072480100000000, 0.0155346200000000, 0.0103118500000000 ] - [ 0.0003369600000000, 0.0000655500000000, -0.0001080800000000 ] - [ -0.0003373700000000, 0.0000199100000000, 0.0001233600000000 ] - [ -0.0000367800000000, -0.0004768200000000, 0.0000955200000000 ] - [ -0.0000522800000000, 0.0001533900000000, 0.0000241200000000 ] - [ -0.0000522800000000, -0.0001533900000000, 0.0000241200000000 ] - [ 0.0002039900000000, 0.0000000000000000, -0.0013865900000000 ] - [ -0.0000277000000000, 0.0000000000000000, -0.0002134700000000 ] - [ -0.0000548300000000, 0.0005433600000000, 0.0001941300000000 ] - [ -0.0000548300000000, -0.0005433600000000, 0.0001941300000000 ] - [ -0.0022760400000000, 0.0000000000000000, 0.0034362500000000 ] - [ 0.0000267400000000, 0.0000000000000000, 0.0001987500000000 ] - [ 0.0005047700000000, -0.0005834900000000, -0.0000648400000000 ] - [ 0.0005047700000000, 0.0005834900000000, -0.0000648400000000 ] - [ -0.0012517100000000, 0.0000000000000000, 0.0001102100000000 ] - [ 0.0000312000000000, 0.0000000000000000, 0.0002478200000000 ] - [ -0.0002228600000000, -0.0000823200000000, 0.0001251300000000 ] - [ -0.0002228600000000, 0.0000823200000000, 0.0001251300000000 ] - [ -0.0006005400000000, 0.0000000000000000, 0.0026359400000000 ] - [ 0.0000453000000000, 0.0000000000000000, -0.0001948000000000 ] - [ 0.0000157600000000, 0.0001833000000000, -0.0000026400000000 ] - [ 0.0000157600000000, -0.0001833000000000, -0.0000026400000000 ] - [ -0.0002415800000000, 0.0000000000000000, -0.0031089800000000 ] - [ 0.0000027700000000, 0.0000000000000000, -0.0002750200000000 ] - [ 0.0000429400000000, 0.0000830400000000, -0.0001096900000000 ] - [ 0.0000429400000000, -0.0000830400000000, -0.0001096900000000 ] - [ 0.0004196700000000, 0.0000000000000000, 0.0006670600000000 ] - [ 0.0000128500000000, 0.0000000000000000, 0.0002399100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004303500000000, 0.0001804700000000, 0.0002771300000000 ] - [ -0.0004303500000000, -0.0001804700000000, 0.0002771300000000 ] - [ 0.0002120500000000, 0.0000000000000000, -0.0004545800000000 ] - [ 0.0004385700000000, 0.0000000000000000, -0.0001059100000000 ] - [ 0.0011646600000000, 0.0000000000000000, -0.0061216000000000 ] - [ 0.0003892600000000, 0.0000000000000000, 0.0000658900000000 ] - [ -0.0005621800000000, 0.0001870300000000, -0.0003048600000000 ] - [ -0.0005621800000000, -0.0001870300000000, -0.0003048600000000 ] - [ -0.0017017700000000, 0.0000000000000000, 0.0748091600000000 ] - [ 0.0002060000000000, 0.0000000000000000, 0.0003186600000000 ] - [ -0.0002183000000000, 0.0001549300000000, 0.0000528700000000 ] - [ -0.0002183000000000, -0.0001549300000000, 0.0000528700000000 ] - [ 0.0004832200000000, 0.0000000000000000, -0.0002535000000000 ] - [ 0.0001613500000000, 0.0000000000000000, -0.0002695200000000 ] - [ -0.0004003100000000, 0.0004376600000000, -0.0001278800000000 ] - [ -0.0004003100000000, -0.0004376600000000, -0.0001278800000000 ] - [ 0.0000240700000000, 0.0003080000000000, -0.0000885600000000 ] - [ -0.0001467600000000, 0.0000950000000000, -0.0000387000000000 ] - [ 0.0013687900000000, 0.0003509000000000, -0.0007214700000000 ] - [ -0.0000209400000000, 0.0002943000000000, -0.0002560500000000 ] - [ 0.0004325600000000, 0.0017154100000000, -0.0012395900000000 ] - [ -0.0000130200000000, -0.0002599900000000, -0.0001788000000000 ] - [ -0.0024983000000000, 0.0008781900000000, -0.0018300100000000 ] - [ 0.0000485200000000, -0.0002216000000000, 0.0001335900000000 ] - [ 0.0001346800000000, 0.0001689900000000, -0.0001588800000000 ] - [ -0.0001273000000000, -0.0002721900000000, -0.0006037600000000 ] - [ -0.0002096800000000, -0.0008942400000000, -0.0004033500000000 ] - [ -0.0002096800000000, 0.0008942400000000, -0.0004033500000000 ] - [ 0.0000706300000000, -0.0004414300000000, 0.0001211400000000 ] - [ 0.0002655800000000, -0.0000858400000000, 0.0002157400000000 ] - [ -0.0011110500000000, -0.0016802500000000, 0.0021648800000000 ] - [ -0.0002656300000000, -0.0001292000000000, 0.0000770300000000 ] - [ 0.0000240700000000, -0.0003080000000000, -0.0000885600000000 ] - [ -0.0001467600000000, -0.0000950000000000, -0.0000387000000000 ] - [ -0.0001273000000000, 0.0002721900000000, -0.0006037600000000 ] - [ 0.0001346800000000, -0.0001689900000000, -0.0001588800000000 ] - [ -0.0011110500000000, 0.0016802500000000, 0.0021648800000000 ] - [ -0.0002656300000000, 0.0001292000000000, 0.0000770300000000 ] - [ 0.0002655800000000, 0.0000858400000000, 0.0002157400000000 ] - [ 0.0000706300000000, 0.0004414300000000, 0.0001211400000000 ] - [ -0.0000130200000000, 0.0002599900000000, -0.0001788000000000 ] - [ 0.0004325600000000, -0.0017154100000000, -0.0012395900000000 ] - [ -0.0024983000000000, -0.0008781900000000, -0.0018300100000000 ] - [ 0.0000485200000000, 0.0002216000000000, 0.0001335900000000 ] - [ -0.0000276700000000, -0.0001429100000000, 0.0002177500000000 ] - [ -0.0000124300000000, -0.0002445700000000, 0.0001537500000000 ] - [ 0.0013687900000000, -0.0003509000000000, -0.0007214700000000 ] - [ -0.0000209400000000, -0.0002943000000000, -0.0002560500000000 ] - [ -0.0009166400000000, 0.0000000000000000, -0.0021314800000000 ] - [ -0.0000034500000000, 0.0000000000000000, -0.0003403900000000 ] - [ 0.0000335400000000, 0.0001260800000000, 0.0000889600000000 ] - [ 0.0000335400000000, -0.0001260800000000, 0.0000889600000000 ] - [ 0.0020526900000000, 0.0000000000000000, 0.0004863400000000 ] - [ 0.0000658300000000, 0.0000000000000000, 0.0003199300000000 ] - [ -0.0000124300000000, 0.0002445700000000, 0.0001537500000000 ] - [ -0.0000276700000000, 0.0001429100000000, 0.0002177500000000 ] - [ -0.0002119900000000, -0.0000956600000000, 0.0004452000000000 ] - [ -0.0002119900000000, 0.0000956600000000, 0.0004452000000000 ] - [ -0.0127286500000000, 0.0000000000000000, -0.0398003800000000 ] - [ 0.0000953600000000, 0.0000000000000000, -0.0000018300000000 ] - [ 0.0000262900000000, 0.0001242200000000, -0.0000373400000000 ] - [ 0.0000262900000000, -0.0001242200000000, -0.0000373400000000 ] - [ -0.0000869900000000, 0.0000000000000000, 0.0000682800000000 ] - [ 0.0000968500000000, 0.0000000000000000, 0.0000246500000000 ] - [ -0.0003630600000000, -0.0002100400000000, -0.0001285000000000 ] - [ 0.0002996200000000, 0.0003922300000000, 0.0003199700000000 ] - [ 0.0000210600000000, -0.0002475800000000, 0.0000138300000000 ] - [ 0.0002859100000000, -0.0001723000000000, 0.0002160400000000 ] - [ -0.0006334800000000, -0.0002687200000000, 0.0001593000000000 ] - [ -0.0003312100000000, 0.0002319900000000, 0.0001304500000000 ] - [ 0.0077474300000000, 0.0154363500000000, -0.0104922700000000 ] - [ 0.0003315800000000, 0.0002764900000000, -0.0001451600000000 ] - [ 0.0000210600000000, 0.0002475800000000, 0.0000138300000000 ] - [ 0.0002859100000000, 0.0001723000000000, 0.0002160400000000 ] - [ 0.0002996200000000, -0.0003922300000000, 0.0003199700000000 ] - [ -0.0003630600000000, 0.0002100400000000, -0.0001285000000000 ] - [ 0.0077474300000000, -0.0154363500000000, -0.0104922700000000 ] - [ 0.0003315800000000, -0.0002764900000000, -0.0001451600000000 ] - [ -0.0003312100000000, -0.0002319900000000, 0.0001304500000000 ] - [ -0.0006334800000000, 0.0002687200000000, 0.0001593000000000 ] - [ 0.0000370600000000, -0.0001543200000000, 0.0002829900000000 ] - [ 0.0000370600000000, 0.0001543200000000, 0.0002829900000000 ] - [ -0.0001929100000000, 0.0000000000000000, 0.0010817400000000 ] - [ 0.0000429800000000, 0.0000000000000000, -0.0000917600000000 ] - [ 0.0000398500000000, -0.0005485200000000, -0.0004990200000000 ] - [ 0.0000398500000000, 0.0005485200000000, -0.0004990200000000 ] - [ 0.0021578300000000, 0.0000000000000000, -0.0031291400000000 ] - [ -0.0000116700000000, 0.0000000000000000, 0.0001066100000000 ] - [ -0.0005770400000000, 0.0005810500000000, -0.0003784200000000 ] - [ -0.0005770400000000, -0.0005810500000000, -0.0003784200000000 ] - [ 0.0013297500000000, 0.0000000000000000, 0.0003380900000000 ] - [ 0.0000417200000000, 0.0000000000000000, 0.0001968400000000 ] - [ 0.0001503800000000, 0.0000827200000000, 0.0003191100000000 ] - [ 0.0001503800000000, -0.0000827200000000, 0.0003191100000000 ] - [ 0.0006516100000000, 0.0000000000000000, -0.0030682000000000 ] - [ 0.0000276600000000, 0.0000000000000000, -0.0002487000000000 ] - [ -0.0000064200000000, -0.0001827700000000, 0.0004827200000000 ] - [ -0.0000064200000000, 0.0001827700000000, 0.0004827200000000 ] - [ 0.0002433800000000, 0.0000000000000000, 0.0026105600000000 ] - [ -0.0000117200000000, 0.0000000000000000, -0.0002030000000000 ] - [ -0.0000330300000000, -0.0000840200000000, -0.0003680900000000 ] - [ -0.0000330300000000, 0.0000840200000000, -0.0003680900000000 ] - [ -0.0004197000000000, 0.0000000000000000, -0.0001877600000000 ] - [ -0.0000220800000000, 0.0000000000000000, 0.0002375300000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004089000000000, -0.0000135400000000, 0.0002104700000000 ] - [ -0.0004747300000000, 0.0000257800000000, 0.0000992100000000 ] - [ 0.0001551000000000, -0.0009275600000000, -0.0006111000000000 ] - [ 0.0004406100000000, 0.0000311400000000, -0.0001721100000000 ] - [ 0.0013511500000000, -0.0001154100000000, 0.0004115500000000 ] - [ 0.0004542600000000, -0.0000207100000000, 0.0001752700000000 ] - [ -0.0032041400000000, 0.0003831000000000, 0.0003397700000000 ] - [ -0.0005591300000000, -0.0000348700000000, -0.0001873100000000 ] - [ -0.0005008700000000, -0.0000138400000000, -0.0000113200000000 ] - [ 0.0001266800000000, -0.0000305300000000, 0.0001591200000000 ] - [ 0.0002898900000000, 0.0000416900000000, 0.0001149800000000 ] - [ -0.0002242000000000, -0.0000643600000000, -0.0001472300000000 ] - [ 0.0017897400000000, -0.0010830000000000, -0.0011302000000000 ] - [ 0.0003050000000000, -0.0000085800000000, -0.0002775100000000 ] - [ 0.0007710500000000, 0.0000150100000000, 0.0000849300000000 ] - [ -0.0001421300000000, 0.0000311300000000, 0.0002793800000000 ] - [ -0.0286286700000000, 0.0007604300000000, -0.0001947300000000 ] - [ -0.0003625500000000, 0.0001247400000000, 0.0000212700000000 ] - [ 0.0007714200000000, 0.0003361800000000, -0.0002855000000000 ] - [ 0.0000446100000000, 0.0001824200000000, -0.0001123600000000 ] - [ 0.0019334700000000, -0.0008678200000000, -0.0026385600000000 ] - [ -0.0000167500000000, -0.0002293200000000, -0.0002285000000000 ] - [ -0.0005488000000000, -0.0000033800000000, 0.0006376200000000 ] - [ -0.0000781200000000, -0.0003756400000000, 0.0002999400000000 ] - [ 0.0008616000000000, -0.0001380000000000, -0.0000054700000000 ] - [ 0.0008590200000000, 0.0007593100000000, 0.0001641500000000 ] - [ 0.0003558100000000, -0.0000269100000000, -0.0001128300000000 ] - [ 0.0000038000000000, 0.0000289100000000, -0.0002948500000000 ] - [ -0.0002005800000000, 0.0003923800000000, -0.0006422800000000 ] - [ 0.0001420800000000, -0.0001441900000000, 0.0000747200000000 ] - [ 0.0001008700000000, -0.0002034000000000, -0.0000994100000000 ] - [ -0.0000520100000000, -0.0000827000000000, -0.0000540500000000 ] - [ -0.0015659800000000, -0.0001951200000000, -0.0001533600000000 ] - [ -0.0011523500000000, -0.0002793700000000, -0.0000519400000000 ] - [ 0.0052824700000000, -0.0008104700000000, 0.0012697600000000 ] - [ 0.0002855900000000, -0.0001785000000000, -0.0000342600000000 ] - [ 0.0002074200000000, 0.0001906900000000, -0.0000426500000000 ] - [ -0.0000989900000000, 0.0001141900000000, -0.0000681500000000 ] - [ 0.0000474000000000, 0.0000721400000000, 0.0000652700000000 ] - [ 0.0000481600000000, -0.0002446600000000, -0.0000788700000000 ] - [ 0.0002927900000000, 0.0000238000000000, -0.0006026500000000 ] - [ 0.0000510100000000, 0.0005366500000000, -0.0004925500000000 ] - [ -0.0011470900000000, 0.0005181100000000, 0.0016728100000000 ] - [ -0.0000146700000000, 0.0001870700000000, 0.0002080700000000 ] - [ 0.0029555800000000, 0.0007905100000000, 0.0041137200000000 ] - [ 0.0000100900000000, -0.0002225700000000, 0.0001691200000000 ] - [ 0.0003438700000000, -0.0004195100000000, -0.0001113600000000 ] - [ 0.0000559200000000, -0.0001060400000000, -0.0001003700000000 ] - [ 0.0009561000000000, -0.0000960400000000, -0.0004152300000000 ] - [ 0.0000984400000000, 0.0000546400000000, -0.0003230400000000 ] - [ -0.0000255800000000, 0.0010611400000000, -0.0007793500000000 ] - [ -0.0000529800000000, -0.0001357100000000, 0.0002955200000000 ] - [ -0.0012040100000000, 0.0001945000000000, 0.0002792900000000 ] - [ -0.0000290300000000, -0.0000117500000000, 0.0002880800000000 ] - [ 0.0001464300000000, 0.0005359200000000, 0.0005176500000000 ] - [ 0.0001802200000000, -0.0001410500000000, 0.0003696900000000 ] - [ -0.0005453300000000, -0.0000511400000000, -0.0000121900000000 ] - [ -0.0002327600000000, 0.0000031700000000, -0.0000420800000000 ] - [ 0.0000490700000000, -0.0001912900000000, 0.0004713000000000 ] - [ 0.0000818600000000, 0.0000281800000000, 0.0000314000000000 ] - [ 0.0000495200000000, 0.0002201200000000, -0.0003047600000000 ] - [ -0.0000183800000000, 0.0000264600000000, -0.0000497600000000 ] - [ 0.0037617200000000, -0.0023274400000000, 0.0016239600000000 ] - [ 0.0001639200000000, -0.0001484400000000, -0.0000046800000000 ] - [ -0.0005892400000000, -0.0002595700000000, -0.0001918400000000 ] - [ -0.0006897000000000, -0.0001890300000000, -0.0001059300000000 ] - [ 0.0050420500000000, -0.0005474200000000, -0.0061332800000000 ] - [ 0.0003361600000000, -0.0001147700000000, 0.0001043500000000 ] - [ 0.0009754400000000, -0.0001956900000000, 0.0006591800000000 ] - [ -0.0002821000000000, 0.0001309900000000, 0.0001346900000000 ] - [ 0.0000941700000000, 0.0001326100000000, -0.0002707900000000 ] - [ 0.0001957800000000, 0.0001406300000000, -0.0002184600000000 ] - [ 0.0004465200000000, 0.0006739300000000, 0.0002293200000000 ] - [ 0.0004774800000000, 0.0000512100000000, 0.0002633200000000 ] - [ -0.0009843400000000, 0.0002208900000000, -0.0001937100000000 ] - [ -0.0003681700000000, 0.0001093700000000, -0.0001265400000000 ] - [ 0.0000643400000000, -0.0000458600000000, -0.0003111600000000 ] - [ 0.0002997300000000, -0.0000584200000000, -0.0001325400000000 ] - [ 0.0002283500000000, -0.0001269400000000, 0.0000146000000000 ] - [ 0.0000379100000000, -0.0000474400000000, 0.0001693800000000 ] - [ 0.0035351100000000, 0.0020327400000000, 0.0004069100000000 ] - [ 0.0000358800000000, 0.0002021200000000, 0.0001452000000000 ] - [ -0.0008250900000000, 0.0000858200000000, 0.0000910700000000 ] - [ -0.0000434800000000, 0.0000160500000000, -0.0001491600000000 ] - [ -0.0000236500000000, 0.0000007000000000, -0.0000169800000000 ] - [ -0.0000084900000000, -0.0000237000000000, -0.0000960800000000 ] - [ 0.0005452400000000, 0.0001346500000000, 0.0004741300000000 ] - [ 0.0000426700000000, 0.0000512600000000, 0.0001359500000000 ] - [ -0.0001746800000000, -0.0001849100000000, -0.0000339700000000 ] - [ -0.0000853000000000, 0.0000812600000000, -0.0001513100000000 ] - [ -0.0000224800000000, 0.0001693100000000, 0.0011528500000000 ] - [ 0.0000260500000000, -0.0000304100000000, 0.0002196400000000 ] - [ 0.0005115000000000, 0.0001221400000000, 0.0006952500000000 ] - [ 0.0000595800000000, -0.0001122100000000, 0.0002484300000000 ] - [ 0.0016546200000000, 0.0000806600000000, -0.0010845800000000 ] - [ 0.0000025700000000, 0.0002085000000000, -0.0001734700000000 ] - [ 0.0032334000000000, -0.0021072400000000, -0.0007050300000000 ] - [ 0.0000800900000000, -0.0002307100000000, 0.0002187700000000 ] - [ 0.0018724900000000, 0.0016737400000000, 0.0018677700000000 ] - [ -0.0000043100000000, 0.0001737000000000, -0.0002009000000000 ] - [ 0.0000033100000000, -0.0000705800000000, -0.0004172900000000 ] - [ -0.0000242900000000, 0.0000504700000000, -0.0002957200000000 ] - [ -0.0000107400000000, 0.0000752800000000, -0.0000387800000000 ] - [ 0.0000006100000000, 0.0000002800000000, 0.0002412200000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004232800000000, 0.0000157700000000, 0.0000885200000000 ] - [ -0.0003583900000000, -0.0000248000000000, 0.0001997800000000 ] - [ 0.0006865100000000, 0.0009260200000000, 0.0003070000000000 ] - [ 0.0003918800000000, -0.0000309000000000, -0.0001294000000000 ] - [ -0.0005173700000000, 0.0001067000000000, -0.0001081000000000 ] - [ 0.0003783800000000, 0.0000205900000000, 0.0001255000000000 ] - [ 0.0023633400000000, -0.0004084500000000, -0.0006527200000000 ] - [ -0.0002734300000000, 0.0000340500000000, -0.0001145900000000 ] - [ 0.0009369100000000, 0.0000134900000000, 0.0003717800000000 ] - [ 0.0003094100000000, 0.0000301400000000, 0.0001992900000000 ] - [ -0.0007250800000000, -0.0000444700000000, -0.0004717400000000 ] - [ -0.0002144400000000, 0.0000629800000000, -0.0002109100000000 ] - [ -0.0013394900000000, 0.0010696400000000, 0.0007640300000000 ] - [ 0.0001322800000000, 0.0000087200000000, -0.0000809000000000 ] - [ -0.0012114300000000, -0.0000045700000000, 0.0002763900000000 ] - [ -0.0002938900000000, -0.0000302100000000, 0.0000809800000000 ] - [ 0.0283302300000000, -0.0004651400000000, 0.0003803000000000 ] - [ 0.0000291700000000, 0.0001523700000000, 0.0001185100000000 ] - [ -0.0007126200000000, 0.0000811000000000, 0.0000126800000000 ] - [ 0.0000080100000000, 0.0002350500000000, -0.0001565200000000 ] - [ -0.0020031100000000, 0.0004568900000000, 0.0023976000000000 ] - [ -0.0000366400000000, -0.0001887000000000, -0.0000408300000000 ] - [ 0.0005987400000000, -0.0004130300000000, -0.0003668600000000 ] - [ 0.0001282600000000, -0.0000437500000000, -0.0000289600000000 ] - [ -0.0005263200000000, 0.0004139400000000, -0.0001321300000000 ] - [ -0.0005289300000000, -0.0004819100000000, -0.0003044000000000 ] - [ -0.0004048800000000, 0.0000291900000000, -0.0005006500000000 ] - [ -0.0000534300000000, -0.0000285400000000, -0.0003204300000000 ] - [ 0.0005346600000000, -0.0006700700000000, 0.0007810400000000 ] - [ 0.0001911000000000, -0.0001335000000000, 0.0000655000000000 ] - [ -0.0004341500000000, -0.0000751500000000, -0.0000405000000000 ] - [ -0.0002804900000000, -0.0001940000000000, -0.0000862100000000 ] - [ 0.0012331800000000, -0.0000768400000000, 0.0002913800000000 ] - [ 0.0008175500000000, 0.0000024400000000, 0.0001934600000000 ] - [ -0.0050202600000000, 0.0005442200000000, -0.0014330600000000 ] - [ 0.0000470700000000, -0.0001001900000000, -0.0001046600000000 ] - [ -0.0005412400000000, 0.0000873300000000, -0.0000977100000000 ] - [ -0.0002342700000000, 0.0001640100000000, -0.0000716800000000 ] - [ 0.0002850300000000, 0.0002062200000000, 0.0000747100000000 ] - [ 0.0002860100000000, 0.0005212500000000, 0.0002184100000000 ] - [ -0.0003467400000000, 0.0003940600000000, 0.0003302300000000 ] - [ -0.0001070800000000, -0.0001173800000000, 0.0002212000000000 ] - [ 0.0012039200000000, -0.0000991700000000, -0.0013954700000000 ] - [ 0.0000671800000000, 0.0002297800000000, 0.0000613400000000 ] - [ -0.0029802100000000, -0.0011976000000000, -0.0038004200000000 ] - [ -0.0000616400000000, -0.0001951000000000, 0.0001001000000000 ] - [ -0.0002900900000000, 0.0000017700000000, -0.0001590400000000 ] - [ -0.0000036700000000, -0.0003109300000000, -0.0001688800000000 ] - [ -0.0009070100000000, 0.0000903600000000, -0.0001992300000000 ] - [ -0.0000489400000000, -0.0000566900000000, -0.0002916700000000 ] - [ -0.0000243300000000, -0.0010554400000000, 0.0013884100000000 ] - [ 0.0000042200000000, 0.0001348600000000, 0.0003190400000000 ] - [ 0.0012530500000000, -0.0001883000000000, 0.0003326000000000 ] - [ 0.0000785900000000, 0.0000125800000000, 0.0003259900000000 ] - [ -0.0001950200000000, -0.0001183200000000, -0.0002501100000000 ] - [ -0.0002278000000000, 0.0005568500000000, -0.0001006800000000 ] - [ 0.0003439200000000, 0.0000477300000000, 0.0000397600000000 ] - [ 0.0000300800000000, -0.0000028800000000, 0.0000691900000000 ] - [ 0.0001525100000000, 0.0001924700000000, -0.0004476700000000 ] - [ 0.0001198500000000, -0.0000276300000000, -0.0000048700000000 ] - [ -0.0002513600000000, -0.0002205300000000, 0.0002809300000000 ] - [ -0.0001829800000000, -0.0000256400000000, 0.0000231200000000 ] - [ -0.0034821500000000, 0.0022348300000000, -0.0015962500000000 ] - [ 0.0000371600000000, 0.0001490100000000, -0.0000228600000000 ] - [ -0.0000775600000000, 0.0000493600000000, -0.0000585300000000 ] - [ 0.0000206300000000, -0.0000246900000000, -0.0001468100000000 ] - [ -0.0043350300000000, 0.0003164300000000, 0.0062613200000000 ] - [ 0.0003321800000000, -0.0000964100000000, 0.0001483600000000 ] - [ -0.0016504700000000, 0.0004093000000000, -0.0004056400000000 ] - [ -0.0003863000000000, 0.0000810400000000, 0.0001195700000000 ] - [ 0.0005712800000000, 0.0000776900000000, 0.0000133600000000 ] - [ 0.0004721600000000, 0.0000714000000000, -0.0000358400000000 ] - [ 0.0002200200000000, -0.0004580400000000, 0.0000245100000000 ] - [ 0.0001910300000000, 0.0001592600000000, -0.0000083900000000 ] - [ 0.0003143900000000, -0.0000107600000000, -0.0000604100000000 ] - [ -0.0003005200000000, 0.0001017100000000, -0.0001265700000000 ] - [ 0.0006047500000000, -0.0001658400000000, 0.0000586600000000 ] - [ 0.0003691200000000, -0.0001523900000000, -0.0001210600000000 ] - [ -0.0008950400000000, -0.0000839300000000, 0.0002368200000000 ] - [ -0.0007066500000000, -0.0001614900000000, 0.0000818200000000 ] - [ -0.0034796200000000, -0.0019445800000000, -0.0000902400000000 ] - [ -0.0000518900000000, -0.0002011000000000, 0.0001594300000000 ] - [ 0.0008368100000000, -0.0000840200000000, -0.0003936200000000 ] - [ 0.0000579100000000, -0.0000156000000000, -0.0001562700000000 ] - [ 0.0000090600000000, -0.0000025500000000, -0.0002882100000000 ] - [ -0.0000058800000000, 0.0000238400000000, -0.0002090500000000 ] - [ -0.0005285100000000, -0.0001334800000000, -0.0001660600000000 ] - [ -0.0000276800000000, -0.0000510600000000, 0.0001691700000000 ] - [ 0.0001012200000000, 0.0001839600000000, -0.0004105200000000 ] - [ 0.0000121100000000, -0.0000812100000000, -0.0002929000000000 ] - [ 0.0000997600000000, -0.0001715900000000, -0.0007074700000000 ] - [ 0.0000464700000000, 0.0000307700000000, 0.0002251100000000 ] - [ -0.0005962400000000, -0.0001139500000000, -0.0002553200000000 ] - [ -0.0001321300000000, 0.0001131300000000, 0.0001960100000000 ] - [ -0.0016414400000000, -0.0001329200000000, 0.0006643100000000 ] - [ 0.0000705600000000, -0.0002063100000000, -0.0002703600000000 ] - [ -0.0032766300000000, 0.0022071000000000, 0.0012009500000000 ] - [ -0.0000707200000000, 0.0002323100000000, 0.0002591900000000 ] - [ -0.0019279100000000, -0.0017306200000000, -0.0023927200000000 ] - [ -0.0000045800000000, -0.0001726600000000, -0.0002773800000000 ] - [ 0.0000048000000000, 0.0000688100000000, -0.0000612400000000 ] - [ 0.0000330200000000, -0.0000502000000000, -0.0001822900000000 ] - [ 0.0000016300000000, -0.0000768700000000, 0.0005122300000000 ] - [ -0.0000101500000000, -0.0000005000000000, 0.0002374300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005384100000000, -0.0002112700000000, 0.0002092900000000 ] - [ -0.0004095500000000, 0.0001928900000000, 0.0000692500000000 ] - [ 0.0002828500000000, 0.0000720500000000, -0.0000110800000000 ] - [ 0.0003983900000000, 0.0001789500000000, -0.0001615800000000 ] - [ 0.0010449200000000, -0.0004547000000000, 0.0015491300000000 ] - [ 0.0003737700000000, 0.0001065800000000, 0.0001028400000000 ] - [ -0.0000284100000000, 0.0038425500000000, 0.0042891800000000 ] - [ -0.0004129700000000, 0.0001141100000000, -0.0002248800000000 ] - [ -0.0000032900000000, -0.0001864800000000, 0.0000103000000000 ] - [ 0.0002423400000000, 0.0001826500000000, 0.0002235900000000 ] - [ -0.0006429200000000, -0.0001918100000000, -0.0005925100000000 ] - [ -0.0001447900000000, 0.0002598400000000, -0.0001489100000000 ] - [ 0.0001239000000000, 0.0002149400000000, 0.0013580900000000 ] - [ 0.0002209400000000, 0.0001888300000000, -0.0001888200000000 ] - [ 0.0014132000000000, -0.0004714900000000, -0.0001237700000000 ] - [ -0.0002573500000000, 0.0002205900000000, 0.0002339700000000 ] - [ 0.0004718800000000, -0.0227202100000000, -0.0047871800000000 ] - [ -0.0001814900000000, 0.0005794200000000, 0.0000976300000000 ] - [ 0.0000457500000000, -0.0005586100000000, -0.0000588300000000 ] - [ 0.0000291800000000, 0.0005220300000000, -0.0001339100000000 ] - [ -0.0008197000000000, -0.0017720400000000, 0.0003806400000000 ] - [ -0.0000161000000000, 0.0001360900000000, -0.0001274400000000 ] - [ -0.0001780200000000, 0.0003227700000000, 0.0006133000000000 ] - [ 0.0001273500000000, 0.0002554100000000, -0.0000836700000000 ] - [ -0.0004518200000000, 0.0011173900000000, -0.0002297000000000 ] - [ 0.0004432100000000, 0.0011151200000000, -0.0000168700000000 ] - [ -0.0004850200000000, -0.0004462300000000, -0.0008093900000000 ] - [ -0.0000124900000000, 0.0003215700000000, -0.0003118700000000 ] - [ 0.0006998800000000, -0.0008433400000000, 0.0006321100000000 ] - [ 0.0001621300000000, 0.0002663100000000, 0.0000254400000000 ] - [ -0.0001035100000000, 0.0000902300000000, -0.0000330100000000 ] - [ -0.0002229100000000, -0.0001397200000000, 0.0000366100000000 ] - [ -0.0001094500000000, 0.0022720000000000, 0.0000285000000000 ] - [ -0.0000284300000000, 0.0006876800000000, -0.0000681100000000 ] - [ -0.0005016700000000, -0.0025164000000000, -0.0004410400000000 ] - [ 0.0001282800000000, 0.0003109700000000, -0.0000475700000000 ] - [ -0.0001160400000000, -0.0005182500000000, 0.0001053900000000 ] - [ -0.0001923000000000, 0.0005362300000000, -0.0001088700000000 ] - [ 0.0005506500000000, 0.0002785900000000, 0.0002902300000000 ] - [ 0.0002345100000000, 0.0002775900000000, 0.0001147600000000 ] - [ -0.0003114000000000, 0.0005393500000000, 0.0001995100000000 ] - [ 0.0000069900000000, 0.0007321500000000, -0.0004163200000000 ] - [ 0.0000446600000000, -0.0015297100000000, 0.0004490000000000 ] - [ 0.0000525400000000, 0.0005590200000000, 0.0001344200000000 ] - [ 0.0008351800000000, -0.0021479800000000, 0.0006931900000000 ] - [ -0.0000342600000000, 0.0001319300000000, 0.0001196000000000 ] - [ 0.0000633700000000, 0.0002244300000000, -0.0000336800000000 ] - [ 0.0000154600000000, -0.0001581100000000, -0.0002007900000000 ] - [ -0.0001184800000000, -0.0003663000000000, -0.0005681600000000 ] - [ -0.0000068200000000, 0.0003788400000000, -0.0003184800000000 ] - [ 0.0008888700000000, -0.0001148900000000, -0.0010452100000000 ] - [ -0.0000407600000000, 0.0003100200000000, 0.0003008400000000 ] - [ 0.0000558500000000, 0.0002876100000000, -0.0019448600000000 ] - [ 0.0000342600000000, 0.0004895500000000, 0.0002874000000000 ] - [ 0.0003044600000000, 0.0007621700000000, 0.0004926500000000 ] - [ -0.0000865800000000, 0.0007310900000000, -0.0001328300000000 ] - [ -0.0001830800000000, 0.0004168900000000, 0.0003245800000000 ] - [ -0.0001274200000000, -0.0003765900000000, 0.0000018000000000 ] - [ 0.0000683200000000, 0.0002615700000000, 0.0002491900000000 ] - [ 0.0001576800000000, -0.0003154200000000, -0.0000153900000000 ] - [ -0.0000084300000000, -0.0000736000000000, 0.0005512200000000 ] - [ -0.0000907700000000, -0.0003757900000000, -0.0000176400000000 ] - [ -0.0024009100000000, 0.0040302900000000, -0.0013857000000000 ] - [ 0.0000485400000000, -0.0004746000000000, -0.0000200600000000 ] - [ -0.0006216300000000, -0.0003482900000000, -0.0004759000000000 ] - [ -0.0004041200000000, -0.0005157000000000, -0.0000184200000000 ] - [ -0.0004487600000000, 0.0008050200000000, 0.0013233900000000 ] - [ 0.0003965800000000, -0.0004687400000000, 0.0001062900000000 ] - [ -0.0009310800000000, 0.0010908400000000, -0.0000959800000000 ] - [ -0.0002835500000000, -0.0002443000000000, 0.0000639900000000 ] - [ 0.0001507600000000, 0.0000328100000000, -0.0005220800000000 ] - [ 0.0004941200000000, -0.0001802400000000, 0.0000769000000000 ] - [ 0.0003358900000000, 0.0000926800000000, -0.0002592300000000 ] - [ 0.0001476800000000, -0.0002543500000000, 0.0003749400000000 ] - [ -0.0005636600000000, 0.0009855000000000, -0.0002909000000000 ] - [ -0.0002729800000000, -0.0003081700000000, -0.0000970300000000 ] - [ 0.0001932000000000, 0.0004881000000000, -0.0002978400000000 ] - [ 0.0003666000000000, -0.0004524600000000, -0.0001733600000000 ] - [ -0.0005583700000000, -0.0006450600000000, -0.0006977800000000 ] - [ -0.0004519500000000, -0.0004455400000000, 0.0004069900000000 ] - [ 0.0031937400000000, 0.0048033700000000, 0.0008416300000000 ] - [ -0.0000296400000000, -0.0004374400000000, 0.0001306800000000 ] - [ -0.0005462300000000, 0.0001352600000000, -0.0007291200000000 ] - [ 0.0000448300000000, -0.0002426200000000, -0.0001343400000000 ] - [ 0.0001495100000000, 0.0003009300000000, -0.0002192300000000 ] - [ -0.0000106500000000, -0.0002778400000000, -0.0001565100000000 ] - [ -0.0000595900000000, 0.0003151300000000, 0.0000300500000000 ] - [ -0.0000157800000000, -0.0003182100000000, 0.0001022800000000 ] - [ -0.0001089300000000, 0.0004531000000000, -0.0002862300000000 ] - [ -0.0000484800000000, -0.0003669700000000, -0.0002360900000000 ] - [ 0.0000891200000000, 0.0003336400000000, -0.0008071200000000 ] - [ -0.0000168900000000, -0.0003703400000000, 0.0002119000000000 ] - [ 0.0002431300000000, 0.0008649200000000, -0.0006123300000000 ] - [ -0.0000230700000000, -0.0005213800000000, 0.0001867800000000 ] - [ 0.0002713400000000, 0.0016139400000000, -0.0011436400000000 ] - [ 0.0000882300000000, -0.0005697000000000, -0.0002424800000000 ] - [ -0.0032069900000000, 0.0043473300000000, 0.0019384500000000 ] - [ -0.0000032600000000, -0.0004392300000000, 0.0002536100000000 ] - [ 0.0022120700000000, 0.0036414300000000, 0.0016715900000000 ] - [ 0.0000134300000000, -0.0004799600000000, -0.0001805600000000 ] - [ 0.0000371500000000, 0.0002540200000000, -0.0003392900000000 ] - [ -0.0000156100000000, -0.0002303200000000, -0.0001855200000000 ] - [ -0.0000621600000000, 0.0002056700000000, 0.0008929300000000 ] - [ -0.0000478000000000, -0.0002015500000000, 0.0002230800000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002942800000000, 0.0002143300000000, 0.0000921500000000 ] - [ -0.0004230800000000, -0.0001917800000000, 0.0002302000000000 ] - [ 0.0005530800000000, -0.0000650600000000, -0.0002912800000000 ] - [ 0.0004332900000000, -0.0001783400000000, -0.0001397900000000 ] - [ -0.0002085600000000, 0.0004451200000000, -0.0012498200000000 ] - [ 0.0004591800000000, -0.0001064400000000, 0.0001982800000000 ] - [ -0.0008032800000000, -0.0037740400000000, -0.0045144000000000 ] - [ -0.0004191900000000, -0.0001140500000000, -0.0000766900000000 ] - [ 0.0004409200000000, 0.0001849600000000, 0.0003483200000000 ] - [ 0.0001939400000000, -0.0001824700000000, 0.0001345600000000 ] - [ 0.0002055700000000, 0.0001898100000000, 0.0002323800000000 ] - [ -0.0002927200000000, -0.0002599400000000, -0.0002094100000000 ] - [ 0.0003179600000000, -0.0002121900000000, -0.0017278800000000 ] - [ 0.0002165600000000, -0.0001883400000000, -0.0001693800000000 ] - [ -0.0018485400000000, 0.0004814800000000, 0.0004804000000000 ] - [ -0.0001795800000000, -0.0002195100000000, 0.0001262100000000 ] - [ -0.0007522100000000, 0.0228405100000000, 0.0047759300000000 ] - [ -0.0001528900000000, -0.0003003400000000, 0.0000414200000000 ] - [ 0.0000058000000000, 0.0009768800000000, -0.0002117600000000 ] - [ 0.0000234100000000, -0.0001032400000000, -0.0001356900000000 ] - [ 0.0007695700000000, 0.0013505100000000, -0.0006516700000000 ] - [ -0.0000365200000000, -0.0005541800000000, -0.0001427500000000 ] - [ 0.0002281600000000, -0.0007409300000000, -0.0003416600000000 ] - [ -0.0000773400000000, -0.0006719200000000, 0.0003548200000000 ] - [ 0.0007885000000000, -0.0008356900000000, 0.0000930000000000 ] - [ -0.0001093500000000, -0.0008379200000000, -0.0001211700000000 ] - [ 0.0004365800000000, 0.0004481800000000, 0.0001955700000000 ] - [ -0.0000367500000000, -0.0003218600000000, -0.0003032100000000 ] - [ -0.0003636700000000, 0.0005631300000000, -0.0004875200000000 ] - [ 0.0001716900000000, -0.0005438400000000, 0.0001139300000000 ] - [ -0.0002308500000000, -0.0003692700000000, -0.0001061400000000 ] - [ -0.0001107200000000, -0.0001374800000000, -0.0001756200000000 ] - [ -0.0002269400000000, -0.0025846300000000, 0.0001122600000000 ] - [ -0.0003093800000000, -0.0009640000000000, 0.0002090400000000 ] - [ 0.0008521100000000, 0.0022306700000000, 0.0003050600000000 ] - [ 0.0002058000000000, -0.0005894900000000, -0.0000904700000000 ] - [ -0.0002182000000000, 0.0007963900000000, -0.0002437000000000 ] - [ -0.0001416400000000, -0.0002568200000000, -0.0000303200000000 ] - [ -0.0002162500000000, 0.0000012200000000, -0.0001501800000000 ] - [ 0.0000996700000000, 0.0000003300000000, 0.0000241200000000 ] - [ 0.0002568900000000, -0.0001192900000000, -0.0004737000000000 ] - [ -0.0000620000000000, -0.0003148200000000, 0.0001445800000000 ] - [ 0.0000123500000000, 0.0019484900000000, -0.0001670600000000 ] - [ -0.0000001300000000, -0.0001406900000000, 0.0001359400000000 ] - [ -0.0009006900000000, 0.0017216300000000, -0.0004343800000000 ] - [ -0.0000173800000000, -0.0005493600000000, 0.0001499200000000 ] - [ -0.0000103700000000, -0.0006436900000000, -0.0002372700000000 ] - [ 0.0000366600000000, -0.0002591200000000, -0.0000690600000000 ] - [ 0.0001682200000000, 0.0003592100000000, -0.0000460500000000 ] - [ 0.0000565100000000, -0.0003793700000000, -0.0002961000000000 ] - [ -0.0009310900000000, 0.0001172900000000, 0.0016492500000000 ] - [ -0.0000082200000000, -0.0003108800000000, 0.0003138700000000 ] - [ -0.0000068900000000, -0.0002944700000000, 0.0025725900000000 ] - [ 0.0000154300000000, -0.0004873300000000, 0.0003267200000000 ] - [ -0.0003510100000000, -0.0003382200000000, -0.0002218300000000 ] - [ 0.0000385500000000, -0.0003160500000000, 0.0004025300000000 ] - [ -0.0000199100000000, -0.0004180500000000, -0.0002958500000000 ] - [ -0.0000749000000000, 0.0003766600000000, 0.0000254000000000 ] - [ 0.0001340500000000, -0.0002604300000000, -0.0002241400000000 ] - [ 0.0000441800000000, 0.0003156600000000, 0.0000421000000000 ] - [ -0.0001906600000000, 0.0000704700000000, -0.0005729000000000 ] - [ -0.0001107200000000, 0.0003760100000000, -0.0000089600000000 ] - [ 0.0027053600000000, -0.0041245300000000, 0.0014218500000000 ] - [ 0.0001525300000000, 0.0004744200000000, -0.0000075600000000 ] - [ -0.0000483500000000, 0.0001355000000000, 0.0002242200000000 ] - [ -0.0002650200000000, 0.0003025700000000, -0.0002339500000000 ] - [ 0.0010915800000000, -0.0010019100000000, -0.0010410400000000 ] - [ 0.0002721800000000, 0.0002570700000000, 0.0001461000000000 ] - [ 0.0002542900000000, -0.0008719100000000, 0.0003450200000000 ] - [ -0.0003850200000000, 0.0004551500000000, 0.0001898700000000 ] - [ 0.0005157600000000, 0.0001783400000000, 0.0002665800000000 ] - [ 0.0001740300000000, 0.0003909300000000, -0.0003305100000000 ] - [ 0.0003320200000000, 0.0001185100000000, 0.0005139500000000 ] - [ 0.0005201800000000, 0.0004635900000000, -0.0001195800000000 ] - [ -0.0001060200000000, -0.0007734100000000, 0.0000359700000000 ] - [ -0.0003955400000000, 0.0005187200000000, -0.0001556100000000 ] - [ 0.0004756600000000, -0.0006977500000000, 0.0000466800000000 ] - [ 0.0003021500000000, 0.0002409800000000, -0.0000802000000000 ] - [ -0.0001098000000000, 0.0004297400000000, 0.0009412300000000 ] - [ -0.0002165100000000, 0.0002355800000000, -0.0001545600000000 ] - [ -0.0030792500000000, -0.0046755400000000, -0.0005098500000000 ] - [ 0.0000140700000000, 0.0004371300000000, 0.0001744100000000 ] - [ 0.0005625100000000, -0.0001350800000000, 0.0004278500000000 ] - [ -0.0000303000000000, 0.0002428100000000, -0.0001712300000000 ] - [ -0.0001645800000000, -0.0003019300000000, -0.0000860300000000 ] - [ -0.0000038800000000, 0.0002777200000000, -0.0001485000000000 ] - [ 0.0000734600000000, -0.0003148000000000, 0.0002723700000000 ] - [ 0.0000310800000000, 0.0003179000000000, 0.0002028200000000 ] - [ 0.0000359100000000, -0.0004535000000000, -0.0001580900000000 ] - [ -0.0000245200000000, 0.0003669400000000, -0.0002084000000000 ] - [ -0.0000145400000000, -0.0003367800000000, 0.0012509400000000 ] - [ 0.0000893300000000, 0.0003697800000000, 0.0002328000000000 ] - [ -0.0003385400000000, -0.0008168200000000, 0.0010215200000000 ] - [ -0.0000491700000000, 0.0005213600000000, 0.0002570900000000 ] - [ -0.0002454600000000, -0.0016638700000000, 0.0007214700000000 ] - [ -0.0000153700000000, 0.0005714700000000, -0.0002006700000000 ] - [ 0.0030953500000000, -0.0041825800000000, -0.0014132000000000 ] - [ 0.0000127700000000, 0.0004395500000000, 0.0002236800000000 ] - [ -0.0023117500000000, -0.0037200900000000, -0.0022173600000000 ] - [ -0.0000219300000000, 0.0004806800000000, -0.0002973800000000 ] - [ -0.0000281300000000, -0.0002541500000000, -0.0001398900000000 ] - [ 0.0000244800000000, 0.0002302700000000, -0.0002917900000000 ] - [ 0.0000518800000000, -0.0002063500000000, -0.0004188400000000 ] - [ 0.0000384300000000, 0.0002009200000000, 0.0002550700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005288000000000, -0.0000406500000000, 0.0000280600000000 ] - [ -0.0004361600000000, -0.0000495100000000, 0.0002380700000000 ] - [ 0.0006463800000000, 0.0010797600000000, 0.0010549600000000 ] - [ 0.0004971200000000, -0.0000206400000000, -0.0000872900000000 ] - [ 0.0006827600000000, -0.0001085800000000, 0.0010563800000000 ] - [ 0.0004735400000000, -0.0000401400000000, 0.0001246100000000 ] - [ 0.0002387100000000, 0.0045980600000000, 0.0013432500000000 ] - [ -0.0004069300000000, -0.0000141300000000, -0.0001467500000000 ] - [ 0.0003910200000000, 0.0000739000000000, 0.0003372800000000 ] - [ 0.0001263200000000, -0.0000580800000000, 0.0002878600000000 ] - [ -0.0012883400000000, 0.0015801700000000, 0.0003562800000000 ] - [ -0.0002688000000000, -0.0000601100000000, -0.0000908100000000 ] - [ -0.0003416400000000, 0.0017882400000000, -0.0024049200000000 ] - [ 0.0002546000000000, -0.0000018000000000, -0.0003255800000000 ] - [ 0.0001932500000000, -0.0000955800000000, 0.0001311800000000 ] - [ -0.0002132800000000, -0.0000539200000000, 0.0000340400000000 ] - [ -0.0005383500000000, -0.0046125600000000, -0.0254388900000000 ] - [ -0.0002149900000000, 0.0001674600000000, -0.0000033400000000 ] - [ -0.0003613000000000, 0.0000062500000000, 0.0001966700000000 ] - [ 0.0000495400000000, 0.0002428900000000, -0.0001255900000000 ] - [ -0.0027787200000000, 0.0000381900000000, 0.0015996900000000 ] - [ -0.0000243600000000, -0.0001942800000000, -0.0001154900000000 ] - [ 0.0000448300000000, 0.0000615300000000, 0.0005793400000000 ] - [ -0.0001379200000000, -0.0002595000000000, 0.0004894900000000 ] - [ 0.0004015000000000, 0.0000872900000000, -0.0004731900000000 ] - [ 0.0002303200000000, 0.0003004600000000, -0.0004738900000000 ] - [ 0.0000333200000000, -0.0000584900000000, 0.0001224700000000 ] - [ -0.0000216500000000, 0.0000577900000000, -0.0002692500000000 ] - [ 0.0008806000000000, -0.0007007500000000, 0.0008249600000000 ] - [ 0.0001618800000000, -0.0000947600000000, 0.0000929100000000 ] - [ -0.0001374100000000, -0.0001022200000000, -0.0000017900000000 ] - [ -0.0001825200000000, -0.0000323200000000, 0.0000718200000000 ] - [ -0.0003886800000000, -0.0000949100000000, -0.0006329200000000 ] - [ -0.0002892100000000, 0.0000003500000000, -0.0003231000000000 ] - [ 0.0015200500000000, -0.0005129100000000, -0.0007760900000000 ] - [ 0.0002015700000000, -0.0001177200000000, -0.0001389000000000 ] - [ -0.0001944300000000, -0.0000365300000000, 0.0000998300000000 ] - [ -0.0001682500000000, 0.0001788800000000, -0.0000388500000000 ] - [ 0.0003145300000000, 0.0001846600000000, 0.0002215200000000 ] - [ 0.0001721500000000, 0.0003596800000000, 0.0002205900000000 ] - [ -0.0002619100000000, 0.0004521300000000, 0.0000048800000000 ] - [ -0.0000807200000000, 0.0000826500000000, 0.0001083600000000 ] - [ 0.0017456500000000, 0.0001376300000000, 0.0052437000000000 ] - [ -0.0000094500000000, 0.0002397500000000, 0.0002069800000000 ] - [ 0.0035264000000000, 0.0003461900000000, 0.0023035000000000 ] - [ -0.0000243600000000, -0.0001621900000000, 0.0001424900000000 ] - [ -0.0001027600000000, -0.0000854100000000, -0.0000469400000000 ] - [ 0.0000547500000000, -0.0002422200000000, -0.0001503500000000 ] - [ 0.0000251100000000, -0.0000087900000000, -0.0001818500000000 ] - [ 0.0000491000000000, 0.0000658200000000, -0.0003325600000000 ] - [ -0.0006807600000000, -0.0014947400000000, 0.0009274100000000 ] - [ -0.0000414300000000, 0.0001220600000000, 0.0002931600000000 ] - [ 0.0000740300000000, -0.0019630800000000, 0.0027985000000000 ] - [ 0.0000090600000000, 0.0001538200000000, 0.0002863300000000 ] - [ 0.0002668300000000, 0.0004636100000000, 0.0002919400000000 ] - [ -0.0000051000000000, 0.0001494400000000, 0.0003724900000000 ] - [ -0.0002370600000000, 0.0002882400000000, 0.0001842900000000 ] - [ -0.0000966600000000, -0.0001035500000000, 0.0000212900000000 ] - [ 0.0002195700000000, 0.0002293900000000, -0.0000499300000000 ] - [ 0.0001286600000000, -0.0000735800000000, -0.0000363800000000 ] - [ -0.0001468800000000, -0.0002633100000000, -0.0010147300000000 ] - [ -0.0000942600000000, -0.0000820400000000, -0.0000939200000000 ] - [ 0.0014556300000000, -0.0011872200000000, 0.0024530100000000 ] - [ 0.0000698700000000, -0.0000754700000000, 0.0000130200000000 ] - [ -0.0002850700000000, -0.0001710100000000, -0.0001312300000000 ] - [ -0.0002949500000000, 0.0000575300000000, -0.0001109700000000 ] - [ -0.0050348900000000, 0.0002719700000000, 0.0086553100000000 ] - [ 0.0003306900000000, -0.0001779800000000, 0.0001449700000000 ] - [ 0.0004538300000000, -0.0022412400000000, -0.0018299700000000 ] - [ -0.0003307900000000, 0.0000385900000000, 0.0001382300000000 ] - [ 0.0003387900000000, 0.0000318600000000, -0.0002221600000000 ] - [ 0.0002760000000000, 0.0002479000000000, -0.0003097600000000 ] - [ 0.0003150200000000, -0.0005685000000000, 0.0003531400000000 ] - [ 0.0004299100000000, 0.0003137400000000, 0.0001520600000000 ] - [ -0.0003217500000000, 0.0001028100000000, -0.0000480500000000 ] - [ -0.0003422800000000, 0.0001138200000000, -0.0001029000000000 ] - [ 0.0002247800000000, -0.0000758100000000, -0.0004007300000000 ] - [ 0.0003453700000000, -0.0001342800000000, -0.0001431300000000 ] - [ -0.0004334000000000, -0.0008468700000000, -0.0001005500000000 ] - [ -0.0003042400000000, 0.0000484800000000, -0.0001058300000000 ] - [ 0.0001137600000000, -0.0000801200000000, 0.0009792800000000 ] - [ 0.0000313400000000, 0.0000704500000000, 0.0002211600000000 ] - [ -0.0000790300000000, -0.0003289500000000, 0.0002454300000000 ] - [ -0.0000113900000000, 0.0000052700000000, -0.0001017300000000 ] - [ 0.0002455600000000, -0.0001874100000000, -0.0003326300000000 ] - [ 0.0000014800000000, 0.0000081100000000, -0.0002151300000000 ] - [ -0.0003344000000000, -0.0000824900000000, -0.0005836300000000 ] - [ 0.0000312800000000, -0.0000286800000000, 0.0000438000000000 ] - [ 0.0000056400000000, 0.0002008600000000, -0.0002389400000000 ] - [ -0.0000178200000000, -0.0000458800000000, -0.0002123700000000 ] - [ -0.0000749600000000, -0.0000651000000000, -0.0001138600000000 ] - [ 0.0000032000000000, -0.0000962600000000, 0.0002409600000000 ] - [ -0.0007198100000000, 0.0010430400000000, 0.0010874600000000 ] - [ -0.0000590000000000, -0.0002292900000000, 0.0002154100000000 ] - [ 0.0003230600000000, 0.0005430600000000, 0.0001397800000000 ] - [ 0.0000531200000000, -0.0000970800000000, -0.0002026900000000 ] - [ -0.0004934800000000, 0.0005026900000000, 0.0006021600000000 ] - [ 0.0000339000000000, 0.0001051500000000, 0.0002326200000000 ] - [ 0.0016019000000000, 0.0010798000000000, 0.0012402900000000 ] - [ -0.0000146800000000, 0.0001774500000000, -0.0002601400000000 ] - [ -0.0000916800000000, -0.0000510100000000, -0.0003512800000000 ] - [ 0.0000105100000000, -0.0000265900000000, -0.0003202500000000 ] - [ -0.0003080100000000, 0.0001568600000000, 0.0001591200000000 ] - [ -0.0000530500000000, -0.0000195200000000, 0.0001973800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003040400000000, 0.0000407300000000, 0.0002697000000000 ] - [ -0.0003963200000000, 0.0000500200000000, 0.0000621000000000 ] - [ 0.0002018300000000, -0.0010759800000000, -0.0013673500000000 ] - [ 0.0003348700000000, 0.0000210200000000, -0.0002141800000000 ] - [ 0.0001519800000000, 0.0001035500000000, -0.0007581600000000 ] - [ 0.0003591400000000, 0.0000405900000000, 0.0001763900000000 ] - [ -0.0010690000000000, -0.0045340800000000, -0.0016327600000000 ] - [ -0.0004255200000000, 0.0000143300000000, -0.0001543400000000 ] - [ 0.0000436000000000, -0.0000750300000000, 0.0000211200000000 ] - [ 0.0003107200000000, 0.0000584300000000, 0.0000703100000000 ] - [ 0.0008526700000000, -0.0015736700000000, -0.0007067200000000 ] - [ -0.0001681800000000, 0.0000606700000000, -0.0002681000000000 ] - [ 0.0007761400000000, -0.0017938000000000, 0.0020580200000000 ] - [ 0.0001823700000000, 0.0000023300000000, -0.0000320100000000 ] - [ -0.0006351000000000, 0.0000986000000000, 0.0002306600000000 ] - [ -0.0002235900000000, 0.0000546000000000, 0.0003257400000000 ] - [ 0.0000335600000000, 0.0049516300000000, 0.0258738500000000 ] - [ -0.0001190500000000, 0.0001112900000000, 0.0001430100000000 ] - [ 0.0004173700000000, 0.0004114900000000, -0.0004717500000000 ] - [ 0.0000030900000000, 0.0001756500000000, -0.0001438100000000 ] - [ 0.0026952500000000, -0.0004550400000000, -0.0018562700000000 ] - [ -0.0000284500000000, -0.0002238200000000, -0.0001544200000000 ] - [ 0.0000058600000000, -0.0004793600000000, -0.0003080000000000 ] - [ 0.0001900800000000, -0.0001575700000000, -0.0002212300000000 ] - [ -0.0000658900000000, 0.0001919000000000, 0.0003364700000000 ] - [ 0.0001047200000000, -0.0000219600000000, 0.0003357600000000 ] - [ -0.0000832700000000, 0.0000592100000000, -0.0007381700000000 ] - [ -0.0000274700000000, -0.0000585500000000, -0.0003458800000000 ] - [ -0.0005416200000000, 0.0004188700000000, -0.0006789600000000 ] - [ 0.0001721600000000, -0.0001832600000000, 0.0000465700000000 ] - [ -0.0001976100000000, -0.0001754300000000, -0.0001380000000000 ] - [ -0.0001516500000000, -0.0002446200000000, -0.0002115300000000 ] - [ 0.0000549700000000, -0.0001786900000000, 0.0007745300000000 ] - [ -0.0000449800000000, -0.0002767400000000, 0.0004652900000000 ] - [ -0.0011813600000000, 0.0002329900000000, 0.0006471900000000 ] - [ 0.0001322600000000, -0.0001609200000000, 0.0000006700000000 ] - [ -0.0001408100000000, 0.0003128600000000, -0.0002392900000000 ] - [ -0.0001660100000000, 0.0001005700000000, -0.0001004900000000 ] - [ 0.0000182200000000, 0.0000941900000000, -0.0000817400000000 ] - [ 0.0001635300000000, -0.0000805700000000, -0.0000827100000000 ] - [ 0.0002088900000000, -0.0000324700000000, -0.0002778900000000 ] - [ 0.0000276000000000, 0.0003345300000000, -0.0003788100000000 ] - [ -0.0017186600000000, 0.0002796000000000, -0.0050583500000000 ] - [ 0.0000620200000000, 0.0001783200000000, 0.0000624300000000 ] - [ -0.0035409200000000, -0.0007616400000000, -0.0020255900000000 ] - [ -0.0000276600000000, -0.0002556200000000, 0.0001268300000000 ] - [ 0.0001561900000000, -0.0003330400000000, -0.0002249600000000 ] - [ -0.0000028500000000, -0.0001757500000000, -0.0001191300000000 ] - [ 0.0000219600000000, 0.0000069700000000, -0.0004308300000000 ] - [ 0.0000002400000000, -0.0000666400000000, -0.0002819600000000 ] - [ 0.0006403400000000, 0.0015061500000000, -0.0003217600000000 ] - [ -0.0000076300000000, -0.0001231600000000, 0.0003213200000000 ] - [ -0.0000231800000000, 0.0019338500000000, -0.0021566000000000 ] - [ 0.0000404600000000, -0.0001536000000000, 0.0003275600000000 ] - [ -0.0003173000000000, -0.0000447600000000, -0.0000244700000000 ] - [ -0.0000452600000000, 0.0002684800000000, -0.0001032200000000 ] - [ 0.0000357100000000, -0.0002891800000000, -0.0001572600000000 ] - [ -0.0001054400000000, 0.0001037600000000, 0.0000059300000000 ] - [ -0.0000187000000000, -0.0002305100000000, 0.0000763000000000 ] - [ 0.0000733800000000, 0.0000730600000000, 0.0000631300000000 ] - [ -0.0000533100000000, 0.0002627000000000, 0.0009839500000000 ] - [ -0.0001073000000000, 0.0000823400000000, 0.0000679400000000 ] - [ -0.0012338600000000, 0.0011666000000000, -0.0024692000000000 ] - [ 0.0001319100000000, 0.0000761000000000, -0.0000402700000000 ] - [ -0.0003814200000000, -0.0000395000000000, -0.0001203800000000 ] - [ -0.0003734800000000, -0.0002699300000000, -0.0001424600000000 ] - [ 0.0058984600000000, -0.0005255400000000, -0.0086701500000000 ] - [ 0.0003381400000000, -0.0000332500000000, 0.0001076900000000 ] - [ -0.0011240700000000, 0.0024489100000000, 0.0021025900000000 ] - [ -0.0003376500000000, 0.0001721300000000, 0.0001156800000000 ] - [ 0.0003295500000000, 0.0001806300000000, -0.0000327700000000 ] - [ 0.0003928200000000, -0.0000376000000000, 0.0000572200000000 ] - [ 0.0003535700000000, 0.0007868100000000, -0.0000978200000000 ] - [ 0.0002375400000000, -0.0001046500000000, 0.0001017500000000 ] - [ -0.0003466900000000, 0.0001083100000000, -0.0002046400000000 ] - [ -0.0003261900000000, 0.0000969800000000, -0.0001497900000000 ] - [ 0.0004437000000000, -0.0001354600000000, 0.0001473000000000 ] - [ 0.0003233500000000, -0.0000773000000000, -0.0001105100000000 ] - [ -0.0002336200000000, 0.0006268600000000, 0.0003546600000000 ] - [ -0.0003649800000000, -0.0002601900000000, 0.0003590700000000 ] - [ -0.0001387500000000, 0.0000668400000000, -0.0006781000000000 ] - [ -0.0000468400000000, -0.0000710600000000, 0.0000835500000000 ] - [ 0.0000885000000000, 0.0003320600000000, -0.0005488800000000 ] - [ 0.0000261400000000, -0.0000055800000000, -0.0002037000000000 ] - [ -0.0002593800000000, 0.0001851600000000, 0.0000277600000000 ] - [ -0.0000161900000000, -0.0000084000000000, -0.0000898500000000 ] - [ 0.0003496900000000, 0.0000847500000000, 0.0008893100000000 ] - [ -0.0000161400000000, 0.0000288500000000, 0.0002619700000000 ] - [ -0.0000788700000000, -0.0002017600000000, -0.0002055200000000 ] - [ -0.0000552500000000, 0.0000458300000000, -0.0002321200000000 ] - [ 0.0001519500000000, 0.0000625900000000, 0.0005532900000000 ] - [ 0.0000692600000000, 0.0000957700000000, 0.0002037200000000 ] - [ 0.0006402100000000, -0.0010322800000000, -0.0006619200000000 ] - [ -0.0000131600000000, 0.0002294600000000, 0.0002285500000000 ] - [ -0.0002595900000000, -0.0005480000000000, -0.0005676700000000 ] - [ 0.0000193600000000, 0.0000987800000000, -0.0002407600000000 ] - [ 0.0005089800000000, -0.0004987000000000, -0.0001286200000000 ] - [ -0.0000245700000000, -0.0001055500000000, 0.0002449600000000 ] - [ -0.0016493700000000, -0.0011169800000000, -0.0017428600000000 ] - [ 0.0000060300000000, -0.0001780100000000, -0.0002180400000000 ] - [ 0.0000992800000000, 0.0000505600000000, -0.0001269100000000 ] - [ -0.0000013200000000, 0.0000260400000000, -0.0001573300000000 ] - [ 0.0002958300000000, -0.0001592800000000, 0.0003141700000000 ] - [ 0.0000440600000000, 0.0000191200000000, 0.0002809700000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006240400000000, 0.0001335600000000, 0.0001413700000000 ] - [ -0.0004812400000000, -0.0000437600000000, 0.0002084900000000 ] - [ 0.0014113400000000, 0.0022812100000000, 0.0016988300000000 ] - [ 0.0004372600000000, 0.0000134400000000, -0.0002033100000000 ] - [ 0.0031022400000000, -0.0044051000000000, 0.0025861500000000 ] - [ 0.0004794700000000, -0.0000339400000000, 0.0000951100000000 ] - [ -0.0004012800000000, -0.0000348300000000, -0.0001120000000000 ] - [ -0.0003796900000000, 0.0000267200000000, -0.0001275900000000 ] - [ 0.0023647700000000, -0.0016895500000000, -0.0011632700000000 ] - [ 0.0002243200000000, -0.0000068800000000, 0.0002264500000000 ] - [ -0.0000578000000000, 0.0000197800000000, -0.0001773400000000 ] - [ -0.0001782800000000, 0.0000127300000000, -0.0001925000000000 ] - [ -0.0019945100000000, 0.0033058400000000, -0.0027060400000000 ] - [ 0.0002105900000000, 0.0000268500000000, -0.0001572700000000 ] - [ -0.0003284800000000, -0.0002369100000000, 0.0006340000000000 ] - [ -0.0002853000000000, -0.0000246000000000, 0.0001924400000000 ] - [ 0.0005730100000000, 0.0001581300000000, -0.0003231500000000 ] - [ -0.0001480900000000, 0.0001418600000000, 0.0000927600000000 ] - [ -0.0549733800000000, 0.0009640800000000, 0.0050015600000000 ] - [ 0.0000205900000000, 0.0002189700000000, -0.0001845400000000 ] - [ 0.0001367300000000, -0.0001022800000000, -0.0001995200000000 ] - [ -0.0000025200000000, -0.0002242200000000, -0.0001298900000000 ] - [ 0.0005425800000000, -0.0002269500000000, 0.0001200100000000 ] - [ -0.0000145600000000, -0.0001995200000000, 0.0001585500000000 ] - [ 0.0003688800000000, 0.0002019200000000, -0.0000496500000000 ] - [ 0.0003374400000000, -0.0001901300000000, 0.0002231800000000 ] - [ 0.0014948500000000, 0.0029680100000000, -0.0008433600000000 ] - [ -0.0000472500000000, -0.0001113400000000, -0.0002975000000000 ] - [ 0.0021273700000000, -0.0009304800000000, 0.0027916000000000 ] - [ 0.0001761800000000, -0.0001294500000000, 0.0000680400000000 ] - [ -0.0007404300000000, 0.0000636800000000, -0.0000891100000000 ] - [ -0.0002705800000000, -0.0002412700000000, 0.0000938400000000 ] - [ 0.0001496600000000, -0.0001750900000000, -0.0000598700000000 ] - [ -0.0001365200000000, -0.0001282000000000, 0.0000986200000000 ] - [ 0.0031451900000000, 0.0007325400000000, 0.0034838300000000 ] - [ 0.0002022300000000, -0.0001483100000000, -0.0000679900000000 ] - [ -0.0013485600000000, 0.0001565100000000, -0.0017970700000000 ] - [ -0.0002075400000000, 0.0001654800000000, -0.0000337900000000 ] - [ 0.0002463400000000, 0.0001047000000000, 0.0001240100000000 ] - [ 0.0004857900000000, 0.0004225300000000, 0.0003038400000000 ] - [ 0.0000285900000000, 0.0002283800000000, -0.0001623100000000 ] - [ 0.0000291600000000, 0.0000287500000000, -0.0001401200000000 ] - [ 0.0026852400000000, 0.0002048300000000, 0.0006540200000000 ] - [ 0.0000018900000000, 0.0001990900000000, 0.0001215500000000 ] - [ -0.0001267500000000, -0.0004801100000000, 0.0001418800000000 ] - [ -0.0000400900000000, -0.0001875300000000, 0.0001440000000000 ] - [ -0.0008324700000000, -0.0001861800000000, -0.0005476300000000 ] - [ 0.0002410300000000, -0.0002429000000000, -0.0003696200000000 ] - [ -0.0002475100000000, -0.0000144900000000, 0.0000583600000000 ] - [ 0.0000237600000000, 0.0000100700000000, -0.0003045600000000 ] - [ 0.0023038400000000, -0.0037514900000000, -0.0003962200000000 ] - [ -0.0000324000000000, 0.0001232600000000, 0.0003004300000000 ] - [ 0.0003509200000000, -0.0000059800000000, 0.0004284800000000 ] - [ 0.0000146800000000, 0.0000156800000000, 0.0003018500000000 ] - [ -0.0000662200000000, 0.0002220100000000, 0.0001250300000000 ] - [ -0.0000672400000000, 0.0004520200000000, 0.0001720900000000 ] - [ 0.0016755300000000, 0.0030527100000000, 0.0013527000000000 ] - [ 0.0000384000000000, 0.0000780900000000, -0.0000044800000000 ] - [ -0.0002273300000000, 0.0004096900000000, 0.0007045500000000 ] - [ 0.0001277700000000, -0.0000162200000000, -0.0000013700000000 ] - [ -0.0005301100000000, -0.0000474400000000, -0.0002048500000000 ] - [ -0.0001876900000000, -0.0000090300000000, -0.0000225900000000 ] - [ 0.0004039600000000, -0.0003870400000000, 0.0002542600000000 ] - [ 0.0001035300000000, -0.0000091500000000, -0.0000150100000000 ] - [ -0.0001947500000000, -0.0001345200000000, -0.0002397400000000 ] - [ -0.0002299600000000, -0.0000586800000000, -0.0002154200000000 ] - [ 0.0217339300000000, -0.0004001900000000, -0.0074615200000000 ] - [ 0.0003470800000000, -0.0001484700000000, 0.0001376700000000 ] - [ -0.0005405600000000, 0.0002383600000000, -0.0000178200000000 ] - [ -0.0003614300000000, 0.0000843700000000, 0.0001394600000000 ] - [ 0.0005466700000000, 0.0010987000000000, -0.0001582100000000 ] - [ 0.0002475200000000, 0.0000861400000000, -0.0000471600000000 ] - [ 0.0005950900000000, -0.0009843500000000, 0.0000194200000000 ] - [ 0.0002610100000000, 0.0001611600000000, 0.0001914200000000 ] - [ -0.0002050100000000, -0.0000202900000000, -0.0003172000000000 ] - [ -0.0003038900000000, 0.0001339300000000, -0.0001116800000000 ] - [ 0.0142010600000000, -0.0013954400000000, -0.0069069900000000 ] - [ 0.0003624900000000, -0.0000890600000000, -0.0001414100000000 ] - [ -0.0003797500000000, -0.0000897200000000, 0.0001262100000000 ] - [ -0.0004335700000000, -0.0001433400000000, 0.0000676700000000 ] - [ 0.0000943900000000, 0.0001113600000000, 0.0001593000000000 ] - [ -0.0000074800000000, -0.0000217700000000, 0.0001794900000000 ] - [ 0.0025177400000000, -0.0017372500000000, 0.0012672400000000 ] - [ -0.0000494400000000, -0.0000319500000000, -0.0001365200000000 ] - [ 0.0000905500000000, -0.0001900900000000, 0.0001013100000000 ] - [ 0.0000015000000000, -0.0000064500000000, -0.0001567200000000 ] - [ -0.0013567300000000, -0.0000576500000000, -0.0002882400000000 ] - [ 0.0000287100000000, -0.0000072400000000, 0.0001605700000000 ] - [ 0.0007818000000000, -0.0005656400000000, 0.0000312000000000 ] - [ 0.0001068700000000, -0.0001336100000000, -0.0002492100000000 ] - [ 0.0004770000000000, -0.0001734900000000, 0.0000883300000000 ] - [ 0.0000442300000000, -0.0000190200000000, 0.0002253100000000 ] - [ -0.0004733400000000, -0.0000163700000000, 0.0000748100000000 ] - [ -0.0001114900000000, 0.0000280700000000, 0.0001816400000000 ] - [ -0.0000432800000000, 0.0002513500000000, -0.0006878300000000 ] - [ 0.0000441800000000, 0.0000200400000000, -0.0002011000000000 ] - [ -0.0000708300000000, 0.0000267000000000, 0.0002154700000000 ] - [ -0.0000272800000000, 0.0000251200000000, 0.0002433900000000 ] - [ -0.0000143800000000, 0.0001057700000000, -0.0004601000000000 ] - [ -0.0000309300000000, 0.0000312700000000, -0.0002381000000000 ] - [ 0.0004344500000000, -0.0000995500000000, 0.0000228500000000 ] - [ 0.0000503600000000, -0.0000477100000000, -0.0002289000000000 ] - [ 0.0006007400000000, 0.0016195700000000, 0.0023544500000000 ] - [ -0.0000205600000000, 0.0000271500000000, 0.0002583000000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002115500000000, -0.0001328300000000, 0.0001591100000000 ] - [ -0.0003514000000000, 0.0000435700000000, 0.0000925500000000 ] - [ -0.0005959400000000, -0.0023037800000000, -0.0020239300000000 ] - [ 0.0003954000000000, -0.0000138800000000, -0.0000974700000000 ] - [ -0.0022224500000000, 0.0043366900000000, -0.0022534000000000 ] - [ 0.0003528300000000, 0.0000339500000000, 0.0002061900000000 ] - [ -0.0004310000000000, 0.0000349800000000, -0.0001896500000000 ] - [ -0.0004536300000000, -0.0000266500000000, -0.0001731800000000 ] - [ -0.0018988200000000, 0.0017030100000000, 0.0015215000000000 ] - [ 0.0002128300000000, 0.0000066700000000, 0.0001316200000000 ] - [ -0.0003798000000000, -0.0000195400000000, -0.0001811400000000 ] - [ -0.0002585400000000, -0.0000127400000000, -0.0001661600000000 ] - [ 0.0024452700000000, -0.0033246500000000, 0.0023619900000000 ] - [ 0.0002268400000000, -0.0000270800000000, -0.0002016500000000 ] - [ -0.0001040500000000, 0.0002405000000000, -0.0002840800000000 ] - [ -0.0001513500000000, 0.0000245400000000, 0.0001664200000000 ] - [ -0.0009116700000000, 0.0001178600000000, 0.0004553900000000 ] - [ -0.0001850000000000, 0.0001358300000000, 0.0000463100000000 ] - [ 0.0551724100000000, -0.0003971600000000, -0.0053351100000000 ] - [ 0.0000316500000000, 0.0001973700000000, -0.0000846500000000 ] - [ -0.0001895700000000, -0.0003143200000000, -0.0000712000000000 ] - [ -0.0000498700000000, -0.0001931200000000, -0.0001397700000000 ] - [ -0.0004900900000000, -0.0001853400000000, 0.0001505200000000 ] - [ 0.0000675200000000, -0.0002169400000000, 0.0001119700000000 ] - [ -0.0000387200000000, 0.0000765300000000, -0.0000900200000000 ] - [ -0.0000036500000000, 0.0004652100000000, -0.0003610600000000 ] - [ -0.0015305800000000, -0.0029354500000000, 0.0002204800000000 ] - [ -0.0000025100000000, 0.0001097000000000, -0.0003174200000000 ] - [ -0.0018088600000000, 0.0006591400000000, -0.0026826100000000 ] - [ 0.0001570500000000, -0.0001496600000000, 0.0000719600000000 ] - [ 0.0004063500000000, -0.0003423000000000, -0.0000502900000000 ] - [ -0.0000647100000000, -0.0000363200000000, -0.0002338300000000 ] - [ -0.0004846600000000, -0.0001010600000000, 0.0001990500000000 ] - [ -0.0001963700000000, -0.0001493400000000, 0.0000409400000000 ] - [ -0.0027903100000000, -0.0010031200000000, -0.0035835600000000 ] - [ 0.0001308900000000, -0.0001311600000000, -0.0000711600000000 ] - [ 0.0010017000000000, 0.0001241200000000, 0.0016666000000000 ] - [ -0.0001261700000000, 0.0001125400000000, -0.0001054100000000 ] - [ 0.0000886300000000, 0.0001735100000000, 0.0000154800000000 ] - [ -0.0001533900000000, -0.0001456900000000, -0.0001669800000000 ] - [ -0.0000819300000000, 0.0001881100000000, -0.0001080400000000 ] - [ -0.0000816500000000, 0.0003875400000000, -0.0001298100000000 ] - [ -0.0026256000000000, 0.0002092100000000, -0.0003808700000000 ] - [ 0.0000508400000000, 0.0002173300000000, 0.0001458600000000 ] - [ 0.0000759700000000, 0.0000648800000000, 0.0001275600000000 ] - [ -0.0000117700000000, -0.0002299800000000, 0.0001255300000000 ] - [ 0.0008841200000000, -0.0002185400000000, 0.0002774500000000 ] - [ -0.0001889900000000, -0.0001773000000000, 0.0001017800000000 ] - [ 0.0002983600000000, 0.0000158000000000, -0.0006726000000000 ] - [ 0.0000255700000000, -0.0000119100000000, -0.0003095200000000 ] - [ -0.0023703900000000, 0.0037870600000000, 0.0010212700000000 ] - [ -0.0000176400000000, -0.0001244700000000, 0.0003136900000000 ] - [ -0.0003003000000000, 0.0000057200000000, 0.0001874700000000 ] - [ 0.0000357500000000, -0.0000154200000000, 0.0003122800000000 ] - [ 0.0000159600000000, 0.0001936800000000, 0.0001454200000000 ] - [ 0.0000150500000000, -0.0000360900000000, 0.0000983100000000 ] - [ -0.0018951800000000, -0.0030596500000000, -0.0013256400000000 ] - [ -0.0002398400000000, -0.0000778200000000, 0.0000313900000000 ] - [ 0.0004282300000000, -0.0004091000000000, -0.0006727700000000 ] - [ 0.0000742500000000, 0.0000163300000000, 0.0000280700000000 ] - [ 0.0003256100000000, 0.0000448600000000, 0.0001789200000000 ] - [ -0.0000141100000000, 0.0000090600000000, -0.0000034500000000 ] - [ -0.0002022600000000, 0.0003890700000000, -0.0002912500000000 ] - [ 0.0000979800000000, 0.0000096800000000, -0.0000127000000000 ] - [ -0.0004726800000000, -0.0000753900000000, -0.0000115700000000 ] - [ -0.0004388100000000, -0.0001517000000000, -0.0000384700000000 ] - [ -0.0217791100000000, 0.0001402900000000, 0.0079973700000000 ] - [ 0.0003216100000000, -0.0000614100000000, 0.0001149200000000 ] - [ -0.0001264800000000, -0.0000285700000000, 0.0002743800000000 ] - [ -0.0003070400000000, 0.0001275500000000, 0.0001142900000000 ] - [ 0.0001238900000000, -0.0008764500000000, -0.0000986600000000 ] - [ 0.0004209500000000, 0.0001249300000000, -0.0002053100000000 ] - [ 0.0000742700000000, 0.0012078300000000, 0.0002346700000000 ] - [ 0.0004060400000000, 0.0000508200000000, 0.0000619000000000 ] - [ -0.0004630900000000, 0.0002294600000000, 0.0000652400000000 ] - [ -0.0003647600000000, 0.0000782400000000, -0.0001411400000000 ] - [ -0.0130533000000000, 0.0010910400000000, 0.0063900200000000 ] - [ 0.0003064300000000, -0.0001210900000000, -0.0001121600000000 ] - [ -0.0002892400000000, -0.0001218200000000, 0.0001263700000000 ] - [ -0.0002353300000000, -0.0000675400000000, 0.0001846100000000 ] - [ -0.0001099700000000, -0.0001121300000000, 0.0001442800000000 ] - [ -0.0000072400000000, 0.0000220400000000, 0.0001248400000000 ] - [ -0.0025108300000000, 0.0017470100000000, -0.0015844300000000 ] - [ 0.0000646400000000, 0.0000336100000000, -0.0001686200000000 ] - [ -0.0001019700000000, 0.0001875900000000, -0.0004031300000000 ] - [ -0.0000166800000000, 0.0000064800000000, -0.0001481800000000 ] - [ 0.0013853700000000, 0.0000515000000000, 0.0005988800000000 ] - [ -0.0000139600000000, 0.0000076000000000, 0.0001445100000000 ] - [ -0.0008486900000000, 0.0005381200000000, -0.0004586400000000 ] - [ -0.0001788500000000, 0.0001340700000000, -0.0001951000000000 ] - [ -0.0004055100000000, 0.0001746900000000, 0.0003643000000000 ] - [ 0.0000284900000000, 0.0000197600000000, 0.0002196200000000 ] - [ 0.0004044700000000, 0.0000149500000000, 0.0003689000000000 ] - [ 0.0000389800000000, -0.0000272800000000, 0.0002614800000000 ] - [ 0.0001154100000000, -0.0002496800000000, 0.0002388700000000 ] - [ 0.0000288400000000, -0.0000191200000000, -0.0002428100000000 ] - [ 0.0000787600000000, -0.0000273000000000, 0.0002612400000000 ] - [ 0.0000367300000000, -0.0000246200000000, 0.0002346500000000 ] - [ 0.0000081800000000, -0.0001136700000000, -0.0000168800000000 ] - [ 0.0000220900000000, -0.0000313200000000, -0.0002403400000000 ] - [ -0.0004261400000000, 0.0001012100000000, -0.0005032800000000 ] - [ -0.0000407000000000, 0.0000483700000000, -0.0002494200000000 ] - [ -0.0005889400000000, -0.0016137800000000, -0.0018694100000000 ] - [ 0.0000114800000000, -0.0000259200000000, 0.0002195100000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001336200000000, -0.0002628000000000, -0.0000530800000000 ] - [ -0.0004228100000000, 0.0000847200000000, 0.0001667200000000 ] - [ 0.0016665200000000, 0.0002422500000000, -0.0006433900000000 ] - [ 0.0004429200000000, 0.0001644800000000, -0.0001770800000000 ] - [ -0.0037701900000000, 0.0021402400000000, 0.0003756800000000 ] - [ 0.0004190000000000, 0.0001607400000000, 0.0001582900000000 ] - [ -0.0005666000000000, -0.0000623900000000, 0.0001479300000000 ] - [ -0.0004220500000000, 0.0000992200000000, -0.0001932300000000 ] - [ 0.0003634500000000, -0.0001426900000000, 0.0000407700000000 ] - [ 0.0002204200000000, 0.0002588400000000, 0.0000943900000000 ] - [ 0.0000595500000000, -0.0001076200000000, -0.0002450200000000 ] - [ -0.0002454300000000, 0.0001310800000000, -0.0001433300000000 ] - [ 0.0028759700000000, 0.0009986500000000, -0.0012685700000000 ] - [ 0.0002269400000000, 0.0002121100000000, -0.0001669300000000 ] - [ -0.0007204500000000, -0.0002166400000000, 0.0021058000000000 ] - [ -0.0001921500000000, 0.0001529800000000, 0.0001286600000000 ] - [ -0.0000408800000000, -0.0006296700000000, -0.0001336900000000 ] - [ -0.0001945700000000, 0.0004518000000000, 0.0001035700000000 ] - [ 0.0006522800000000, -0.0391210300000000, -0.0002554300000000 ] - [ 0.0000368500000000, 0.0005069300000000, -0.0001436200000000 ] - [ 0.0000810500000000, -0.0006969000000000, -0.0001043500000000 ] - [ -0.0000416500000000, 0.0000511000000000, -0.0001409200000000 ] - [ 0.0000471300000000, 0.0000355100000000, 0.0001249600000000 ] - [ 0.0000170400000000, -0.0002269600000000, 0.0001687000000000 ] - [ 0.0005154700000000, 0.0006638600000000, -0.0000102500000000 ] - [ -0.0001607500000000, 0.0006886600000000, -0.0003218500000000 ] - [ 0.0024831400000000, 0.0006850100000000, -0.0012916700000000 ] - [ -0.0000536600000000, 0.0002599900000000, -0.0003059800000000 ] - [ -0.0004907800000000, -0.0017045700000000, -0.0001724800000000 ] - [ 0.0001480100000000, 0.0002067500000000, 0.0000554300000000 ] - [ -0.0003738600000000, 0.0003921100000000, 0.0002001500000000 ] - [ -0.0000037800000000, 0.0003263000000000, -0.0001201400000000 ] - [ 0.0000427900000000, 0.0002955100000000, -0.0000536200000000 ] - [ -0.0002708000000000, -0.0000876900000000, 0.0001030400000000 ] - [ 0.0011555500000000, -0.0020795400000000, 0.0004769300000000 ] - [ 0.0001540700000000, 0.0002017400000000, -0.0000227500000000 ] - [ 0.0001391700000000, -0.0016032500000000, 0.0000079500000000 ] - [ -0.0001897500000000, 0.0004892200000000, -0.0001004100000000 ] - [ -0.0001580300000000, 0.0006648400000000, -0.0000559800000000 ] - [ 0.0003528700000000, 0.0004673000000000, 0.0003104900000000 ] - [ 0.0001532200000000, 0.0003513400000000, -0.0001172000000000 ] - [ -0.0000464900000000, 0.0003500700000000, -0.0001296400000000 ] - [ 0.0000240500000000, -0.0000903900000000, 0.0001093200000000 ] - [ 0.0000169300000000, 0.0004670200000000, 0.0001418700000000 ] - [ -0.0002992700000000, -0.0012927500000000, -0.0000620100000000 ] - [ -0.0000043100000000, 0.0000601300000000, 0.0001237200000000 ] - [ 0.0000100100000000, 0.0030094400000000, -0.0000489300000000 ] - [ 0.0000589700000000, 0.0007012900000000, -0.0001817400000000 ] - [ -0.0002551500000000, -0.0002568700000000, -0.0008598600000000 ] - [ 0.0000259600000000, 0.0003003100000000, -0.0003196000000000 ] - [ -0.0038187600000000, 0.0016346400000000, 0.0013426000000000 ] - [ -0.0000143200000000, 0.0003591900000000, 0.0003131300000000 ] - [ 0.0002205900000000, -0.0001524900000000, 0.0002200100000000 ] - [ 0.0000203000000000, 0.0001426200000000, 0.0002956600000000 ] - [ -0.0002699100000000, 0.0006557600000000, 0.0000870500000000 ] - [ -0.0000398900000000, 0.0006534800000000, 0.0000858900000000 ] - [ 0.0028902300000000, 0.0116588400000000, 0.0063255900000000 ] - [ -0.0001106300000000, -0.0004918000000000, -0.0000062500000000 ] - [ 0.0000523200000000, 0.0002292400000000, -0.0001982400000000 ] - [ 0.0000459000000000, -0.0002926800000000, 0.0000179100000000 ] - [ 0.0000979600000000, 0.0004067900000000, -0.0001135700000000 ] - [ -0.0001155400000000, -0.0002868800000000, -0.0000253000000000 ] - [ -0.0004497700000000, 0.0000899300000000, -0.0006006900000000 ] - [ 0.0001451000000000, -0.0002702200000000, -0.0000048100000000 ] - [ -0.0006090200000000, -0.0002153300000000, -0.0003540800000000 ] - [ -0.0003276400000000, -0.0001962200000000, -0.0001565100000000 ] - [ 0.0015033100000000, 0.0002081600000000, -0.0009709700000000 ] - [ 0.0003472300000000, -0.0004062700000000, 0.0001591900000000 ] - [ -0.0003959100000000, 0.0005215400000000, 0.0001583400000000 ] - [ -0.0002863400000000, -0.0001433800000000, 0.0001021700000000 ] - [ 0.0004614700000000, 0.0002789400000000, -0.0003415600000000 ] - [ -0.0000691700000000, -0.0003114400000000, 0.0000028500000000 ] - [ -0.0001220900000000, 0.0000289700000000, -0.0001043400000000 ] - [ 0.0006644600000000, -0.0002410500000000, 0.0000129500000000 ] - [ -0.0004758900000000, 0.0008448200000000, -0.0004097800000000 ] - [ -0.0003111900000000, -0.0001567900000000, -0.0001189200000000 ] - [ -0.0008688800000000, 0.0005331600000000, 0.0006272700000000 ] - [ 0.0004308000000000, -0.0004089300000000, -0.0001567200000000 ] - [ -0.0002796000000000, -0.0000545100000000, 0.0000998100000000 ] - [ -0.0004114000000000, -0.0002914400000000, 0.0001342900000000 ] - [ 0.0003297800000000, 0.0002061000000000, -0.0001470200000000 ] - [ -0.0000138400000000, -0.0002454600000000, 0.0001812400000000 ] - [ -0.0023395700000000, 0.0057098600000000, -0.0049815500000000 ] - [ 0.0000070600000000, -0.0003784200000000, -0.0001902300000000 ] - [ -0.0003580300000000, 0.0001958400000000, -0.0001008600000000 ] - [ 0.0000340400000000, -0.0002309800000000, -0.0001703300000000 ] - [ -0.0006366500000000, 0.0001902300000000, 0.0002221500000000 ] - [ 0.0000053300000000, -0.0002233000000000, 0.0001551800000000 ] - [ -0.0011761700000000, 0.0083923800000000, -0.0057894900000000 ] - [ -0.0000274600000000, -0.0005048600000000, -0.0001724400000000 ] - [ 0.0001162700000000, 0.0002575400000000, 0.0014979400000000 ] - [ 0.0000766700000000, -0.0003293500000000, 0.0001880800000000 ] - [ -0.0004604200000000, 0.0004977800000000, 0.0002879800000000 ] - [ -0.0000221300000000, -0.0003129900000000, 0.0002183400000000 ] - [ 0.0000734400000000, 0.0001860500000000, -0.0001359900000000 ] - [ -0.0000024800000000, -0.0002772900000000, -0.0002368300000000 ] - [ 0.0001394000000000, 0.0001989200000000, 0.0002305900000000 ] - [ -0.0000098200000000, -0.0002271100000000, 0.0002845000000000 ] - [ 0.0006434700000000, 0.0002113200000000, -0.0001141400000000 ] - [ -0.0000367900000000, -0.0002014500000000, -0.0002485100000000 ] - [ 0.0001207100000000, -0.0003543600000000, 0.0006681100000000 ] - [ 0.0000156500000000, -0.0002193800000000, -0.0002330500000000 ] - [ 0.0020318900000000, 0.0057754400000000, 0.0045712900000000 ] - [ -0.0000136200000000, -0.0003329200000000, 0.0002904800000000 ]- atom: 19 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009619500000000, 0.0002644500000000, 0.0003527700000000 ] - [ -0.0004101800000000, -0.0000835300000000, 0.0001334700000000 ] - [ -0.0008492000000000, -0.0002394100000000, 0.0003479300000000 ] - [ 0.0003903400000000, -0.0001637100000000, -0.0001248700000000 ] - [ 0.0046600100000000, -0.0021541400000000, -0.0000652900000000 ] - [ 0.0004130500000000, -0.0001598400000000, 0.0001429600000000 ] - [ -0.0002668800000000, 0.0000632800000000, -0.0004473500000000 ] - [ -0.0004103900000000, -0.0000992300000000, -0.0001076900000000 ] - [ 0.0000692000000000, 0.0001497300000000, 0.0003187800000000 ] - [ 0.0002165800000000, -0.0002579900000000, 0.0002637500000000 ] - [ -0.0004952200000000, 0.0001079500000000, -0.0001140800000000 ] - [ -0.0001921200000000, -0.0001309600000000, -0.0002152600000000 ] - [ -0.0024653500000000, -0.0009988700000000, 0.0009287000000000 ] - [ 0.0002106200000000, -0.0002113100000000, -0.0001918700000000 ] - [ 0.0002844100000000, 0.0002244300000000, -0.0017416800000000 ] - [ -0.0002442200000000, -0.0001519500000000, 0.0002304300000000 ] - [ -0.0002945900000000, 0.0009060100000000, 0.0002704000000000 ] - [ -0.0001402300000000, -0.0001732000000000, 0.0000352800000000 ] - [ -0.0007080300000000, 0.0392294200000000, -0.0001453500000000 ] - [ 0.0000151600000000, -0.0000885900000000, -0.0001258500000000 ] - [ -0.0001310200000000, 0.0002771000000000, -0.0001648500000000 ] - [ -0.0000104200000000, -0.0004682200000000, -0.0001279200000000 ] - [ 0.0000054600000000, -0.0004517200000000, 0.0001450900000000 ] - [ 0.0000349900000000, -0.0001904100000000, 0.0001010600000000 ] - [ -0.0001839600000000, -0.0003831300000000, -0.0001284300000000 ] - [ 0.0004921300000000, -0.0004112400000000, 0.0001875700000000 ] - [ -0.0025114400000000, -0.0006795300000000, 0.0006725200000000 ] - [ 0.0000041700000000, -0.0002616600000000, -0.0003089600000000 ] - [ 0.0008321800000000, 0.0014180000000000, 0.0003196500000000 ] - [ 0.0001870600000000, -0.0004834700000000, 0.0000841500000000 ] - [ 0.0000370600000000, -0.0006716200000000, -0.0003399300000000 ] - [ -0.0003342900000000, -0.0006010000000000, -0.0000176200000000 ] - [ -0.0003770100000000, -0.0005725900000000, 0.0001930000000000 ] - [ -0.0000641900000000, -0.0001887400000000, 0.0000358000000000 ] - [ -0.0008342700000000, 0.0017900500000000, -0.0006301000000000 ] - [ 0.0001801700000000, -0.0004793200000000, -0.0001155100000000 ] - [ -0.0004766200000000, 0.0018749700000000, -0.0001330800000000 ] - [ -0.0001456400000000, -0.0002103100000000, -0.0000381100000000 ] - [ 0.0004947700000000, -0.0003822000000000, 0.0001948000000000 ] - [ -0.0000184100000000, -0.0001909600000000, -0.0001751100000000 ] - [ -0.0002054000000000, 0.0000682500000000, -0.0001523100000000 ] - [ -0.0000064600000000, 0.0000670900000000, -0.0001398300000000 ] - [ 0.0000282200000000, 0.0005046600000000, 0.0001592200000000 ] - [ 0.0000352400000000, -0.0000489900000000, 0.0001250700000000 ] - [ 0.0002457500000000, 0.0008702600000000, 0.0003295100000000 ] - [ -0.0000468000000000, -0.0004769300000000, 0.0001451500000000 ] - [ 0.0000424600000000, -0.0034768200000000, -0.0002165000000000 ] - [ -0.0000063500000000, -0.0011228600000000, -0.0000866400000000 ] - [ 0.0003083600000000, 0.0002495900000000, 0.0002437400000000 ] - [ 0.0000232200000000, -0.0002999800000000, -0.0002958600000000 ] - [ 0.0037357900000000, -0.0016228700000000, -0.0007182200000000 ] - [ -0.0000344500000000, -0.0003596600000000, 0.0003014400000000 ] - [ -0.0001710800000000, 0.0001504400000000, 0.0003943300000000 ] - [ 0.0000295500000000, -0.0001413800000000, 0.0003188800000000 ] - [ 0.0002180800000000, -0.0002335800000000, 0.0001811200000000 ] - [ -0.0000113400000000, -0.0002358500000000, 0.0001828400000000 ] - [ -0.0029806100000000, -0.0113047600000000, -0.0060697000000000 ] - [ -0.0000915900000000, 0.0004907600000000, 0.0000326300000000 ] - [ 0.0001502800000000, -0.0002295900000000, 0.0002238800000000 ] - [ 0.0001564500000000, 0.0002917500000000, 0.0000086700000000 ] - [ -0.0002971700000000, -0.0004057100000000, 0.0000857800000000 ] - [ -0.0000870200000000, 0.0002864800000000, -0.0000007600000000 ] - [ 0.0006558900000000, -0.0000876800000000, 0.0005736000000000 ] - [ 0.0000567300000000, 0.0002689500000000, -0.0000226000000000 ] - [ -0.0000603300000000, 0.0000065300000000, 0.0001058500000000 ] - [ -0.0003406100000000, -0.0000159800000000, -0.0000953100000000 ] - [ -0.0007600200000000, -0.0004058300000000, 0.0012052400000000 ] - [ 0.0003212300000000, 0.0001941000000000, 0.0000936800000000 ] - [ -0.0002714200000000, -0.0003099000000000, 0.0000952700000000 ] - [ -0.0003821600000000, 0.0003537400000000, 0.0001514300000000 ] - [ 0.0002024200000000, -0.0000701400000000, 0.0000893700000000 ] - [ 0.0007368100000000, 0.0005206600000000, -0.0002562100000000 ] - [ 0.0007924600000000, 0.0001773900000000, 0.0003562400000000 ] - [ 0.0000049200000000, 0.0004505800000000, 0.0002418700000000 ] - [ -0.0001942800000000, -0.0006290400000000, 0.0001528500000000 ] - [ -0.0003573800000000, 0.0003665400000000, -0.0001343500000000 ] - [ 0.0014883200000000, -0.0007262700000000, -0.0008518600000000 ] - [ 0.0002383000000000, 0.0001970000000000, -0.0000967900000000 ] - [ -0.0003890100000000, -0.0001574200000000, 0.0001527600000000 ] - [ -0.0002573400000000, 0.0000799000000000, 0.0001184000000000 ] - [ -0.0003408800000000, -0.0002062900000000, 0.0004503600000000 ] - [ -0.0000011600000000, 0.0002450100000000, 0.0001240300000000 ] - [ 0.0024258800000000, -0.0058411800000000, 0.0048490900000000 ] - [ 0.0000076100000000, 0.0003785600000000, -0.0001149900000000 ] - [ 0.0003411900000000, -0.0001971100000000, -0.0002040300000000 ] - [ -0.0000484300000000, 0.0002304900000000, -0.0001340000000000 ] - [ 0.0006563800000000, -0.0001916400000000, 0.0000812600000000 ] - [ 0.0000095200000000, 0.0002228800000000, 0.0001503300000000 ] - [ 0.0010630300000000, -0.0081596300000000, 0.0051598600000000 ] - [ -0.0000452400000000, 0.0005040600000000, -0.0002717700000000 ] - [ -0.0000454000000000, -0.0002696900000000, -0.0010537000000000 ] - [ -0.0000033600000000, 0.0003269400000000, 0.0002567300000000 ] - [ 0.0003854900000000, -0.0004962500000000, 0.0001572900000000 ] - [ -0.0000502700000000, 0.0003128800000000, 0.0002248600000000 ] - [ 0.0000009200000000, -0.0001851500000000, -0.0003053700000000 ] - [ 0.0000755800000000, 0.0002766500000000, -0.0002068300000000 ] - [ -0.0001291500000000, -0.0001986800000000, 0.0002473900000000 ] - [ 0.0000194000000000, 0.0002271000000000, 0.0001931300000000 ] - [ -0.0006573800000000, -0.0002134800000000, -0.0003644700000000 ] - [ 0.0000278300000000, 0.0002012200000000, -0.0002298200000000 ] - [ -0.0001113200000000, 0.0003508900000000, -0.0011374900000000 ] - [ -0.0000059900000000, 0.0002192900000000, -0.0002448000000000 ] - [ -0.0020997500000000, -0.0058722400000000, -0.0042464800000000 ] - [ 0.0000041300000000, 0.0003354000000000, 0.0001883400000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005118000000000, 0.0001141200000000, 0.0004703100000000 ] - [ -0.0004331800000000, -0.0000257500000000, 0.0001888400000000 ] - [ 0.0019196600000000, -0.0009050400000000, -0.0022417000000000 ] - [ 0.0005341500000000, 0.0000186500000000, -0.0002492700000000 ] - [ 0.0025556900000000, 0.0004833300000000, -0.0021372300000000 ] - [ 0.0005233600000000, -0.0000401500000000, 0.0000378900000000 ] - [ -0.0005073000000000, -0.0000329000000000, 0.0000747500000000 ] - [ -0.0004236700000000, 0.0000230300000000, -0.0001146600000000 ] - [ 0.0000552500000000, 0.0002424300000000, 0.0007692900000000 ] - [ 0.0003137400000000, 0.0000246800000000, 0.0003013700000000 ] - [ -0.0003542300000000, -0.0000365700000000, -0.0002627400000000 ] - [ -0.0002373800000000, 0.0000083300000000, -0.0001982700000000 ] - [ -0.0028784000000000, -0.0019392200000000, 0.0018031000000000 ] - [ 0.0000644400000000, -0.0000438300000000, -0.0001778500000000 ] - [ -0.0001431900000000, 0.0003090200000000, 0.0012785600000000 ] - [ -0.0002277800000000, -0.0000354400000000, 0.0002233400000000 ] - [ -0.0003159100000000, 0.0002158600000000, 0.0004042100000000 ] - [ -0.0001443900000000, 0.0001404400000000, 0.0000785200000000 ] - [ 0.0051481900000000, 0.0002309400000000, -0.0343576600000000 ] - [ -0.0000236800000000, 0.0002002600000000, -0.0003001900000000 ] - [ 0.0000379800000000, -0.0002397400000000, -0.0001077200000000 ] - [ -0.0000311500000000, -0.0002025400000000, -0.0001054000000000 ] - [ 0.0000417500000000, -0.0002196800000000, 0.0000147200000000 ] - [ 0.0000029300000000, -0.0001751500000000, 0.0000903200000000 ] - [ 0.0004008200000000, 0.0004071500000000, 0.0001681800000000 ] - [ 0.0005480400000000, -0.0002180000000000, 0.0000901600000000 ] - [ -0.0006443900000000, -0.0008674400000000, -0.0010935200000000 ] - [ -0.0000384800000000, 0.0000138800000000, -0.0003341800000000 ] - [ 0.0026705300000000, -0.0006521900000000, 0.0017866900000000 ] - [ 0.0002601700000000, -0.0001466400000000, 0.0000889400000000 ] - [ -0.0006690800000000, 0.0003367700000000, 0.0003723900000000 ] - [ -0.0003317000000000, -0.0003577100000000, 0.0002850500000000 ] - [ -0.0001419900000000, -0.0002410200000000, 0.0001590000000000 ] - [ -0.0001323300000000, -0.0000725400000000, 0.0000541600000000 ] - [ 0.0041415600000000, 0.0004276000000000, 0.0021010200000000 ] - [ 0.0002007100000000, -0.0001541700000000, -0.0000614800000000 ] - [ -0.0016884000000000, -0.0001675400000000, 0.0050397000000000 ] - [ -0.0002401300000000, 0.0001402100000000, 0.0000024800000000 ] - [ 0.0005237300000000, -0.0001403500000000, 0.0003125400000000 ] - [ 0.0006326400000000, 0.0004746300000000, 0.0002085700000000 ] - [ -0.0000210800000000, 0.0002144600000000, -0.0000932100000000 ] - [ 0.0000006700000000, 0.0002262100000000, -0.0000931800000000 ] - [ -0.0004910600000000, 0.0002336900000000, 0.0000574200000000 ] - [ 0.0000385000000000, 0.0002009100000000, 0.0000998900000000 ] - [ -0.0000185400000000, -0.0004050500000000, 0.0004837200000000 ] - [ -0.0000164900000000, -0.0002198200000000, 0.0001771200000000 ] - [ -0.0003860100000000, -0.0002868600000000, -0.0017408400000000 ] - [ -0.0002093900000000, -0.0001615700000000, -0.0008742600000000 ] - [ -0.0001037400000000, -0.0002152900000000, 0.0005245600000000 ] - [ -0.0000114000000000, 0.0000256700000000, -0.0002917000000000 ] - [ -0.0008053400000000, 0.0011779600000000, -0.0006715400000000 ] - [ -0.0000169900000000, -0.0000568500000000, 0.0002800200000000 ] - [ 0.0000913600000000, 0.0000198100000000, 0.0003567300000000 ] - [ 0.0000570000000000, 0.0000058500000000, 0.0003198100000000 ] - [ 0.0000115300000000, 0.0002575400000000, 0.0002418900000000 ] - [ -0.0000362800000000, 0.0002571100000000, 0.0002419000000000 ] - [ 0.0010103200000000, 0.0048160900000000, 0.0032529600000000 ] - [ -0.0000830300000000, 0.0001871800000000, 0.0001123900000000 ] - [ 0.0001679000000000, -0.0000235300000000, -0.0002135600000000 ] - [ 0.0001136700000000, 0.0000030200000000, -0.0000038300000000 ] - [ -0.0001292400000000, -0.0000135700000000, 0.0002111800000000 ] - [ -0.0001443300000000, -0.0000455800000000, 0.0000493700000000 ] - [ 0.0004396700000000, 0.0000991200000000, -0.0007860400000000 ] - [ 0.0001111300000000, -0.0000140500000000, 0.0000010600000000 ] - [ -0.0003153000000000, -0.0001890100000000, -0.0000097500000000 ] - [ -0.0002998600000000, -0.0001233700000000, -0.0002082600000000 ] - [ -0.0061193900000000, -0.0003582500000000, 0.0024764800000000 ] - [ 0.0003360700000000, -0.0001032200000000, 0.0001519400000000 ] - [ -0.0003715500000000, 0.0001752100000000, -0.0001225000000000 ] - [ -0.0003379500000000, 0.0001095000000000, 0.0000907800000000 ] - [ 0.0001053800000000, -0.0002721900000000, 0.0003380000000000 ] - [ 0.0004000100000000, 0.0002602900000000, 0.0000708000000000 ] - [ 0.0003778100000000, 0.0005272500000000, 0.0005388500000000 ] - [ 0.0003717700000000, 0.0001101600000000, 0.0004481300000000 ] - [ -0.0002406000000000, 0.0000994200000000, -0.0007754800000000 ] - [ -0.0003204300000000, 0.0001228600000000, -0.0001304100000000 ] - [ -0.0067925800000000, 0.0005352100000000, 0.0039159800000000 ] - [ 0.0003041600000000, -0.0001008600000000, -0.0001196000000000 ] - [ -0.0003152500000000, -0.0001308700000000, 0.0000337900000000 ] - [ -0.0003705700000000, -0.0001036200000000, 0.0000543500000000 ] - [ 0.0001212400000000, 0.0000375200000000, -0.0001097700000000 ] - [ 0.0000026600000000, -0.0000102600000000, 0.0001287400000000 ] - [ 0.0021015200000000, -0.0047471800000000, 0.0065068400000000 ] - [ -0.0000025900000000, -0.0001392600000000, -0.0000745100000000 ] - [ 0.0000972000000000, -0.0000161300000000, -0.0002163500000000 ] - [ 0.0000199100000000, -0.0000230500000000, -0.0001703600000000 ] - [ -0.0002752500000000, 0.0000362200000000, 0.0006287500000000 ] - [ -0.0000217500000000, 0.0000193600000000, 0.0001670700000000 ] - [ 0.0004405700000000, -0.0026642300000000, 0.0023297900000000 ] - [ -0.0000272500000000, -0.0002398600000000, -0.0001514000000000 ] - [ 0.0001012900000000, 0.0004066800000000, 0.0007124900000000 ] - [ 0.0000219500000000, -0.0000076800000000, 0.0001972000000000 ] - [ -0.0000678900000000, -0.0000321200000000, 0.0002491900000000 ] - [ -0.0000374200000000, 0.0000417700000000, 0.0002151300000000 ] - [ 0.0000239500000000, -0.0000043200000000, -0.0000758200000000 ] - [ 0.0000382600000000, -0.0000320700000000, -0.0002499800000000 ] - [ 0.0000305300000000, -0.0000639500000000, 0.0001983100000000 ] - [ -0.0000410600000000, 0.0000220100000000, 0.0002052500000000 ] - [ -0.0005420600000000, -0.0001264000000000, -0.0000515600000000 ] - [ -0.0000394000000000, -0.0000591100000000, -0.0002070400000000 ] - [ 0.0000665600000000, 0.0001457900000000, 0.0003272500000000 ] - [ 0.0000355100000000, -0.0000607900000000, -0.0002365400000000 ] - [ 0.0015596300000000, 0.0035267500000000, 0.0062833900000000 ] - [ -0.0000434500000000, 0.0002516700000000, 0.0003367300000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003225300000000, -0.0001116900000000, -0.0001665100000000 ] - [ -0.0003999400000000, 0.0000267300000000, 0.0001116300000000 ] - [ -0.0010902500000000, 0.0009129700000000, 0.0019522100000000 ] - [ 0.0002984200000000, -0.0000184000000000, -0.0000519200000000 ] - [ -0.0017402700000000, -0.0004679000000000, 0.0024273800000000 ] - [ 0.0003083000000000, 0.0000405900000000, 0.0002635100000000 ] - [ -0.0003252600000000, 0.0000335400000000, -0.0003750500000000 ] - [ -0.0004087000000000, -0.0000229900000000, -0.0001862700000000 ] - [ 0.0003816500000000, -0.0002397500000000, -0.0004090100000000 ] - [ 0.0001233900000000, -0.0000245400000000, 0.0000566700000000 ] - [ -0.0000838400000000, 0.0000370600000000, -0.0000966500000000 ] - [ -0.0002000000000000, -0.0000080600000000, -0.0001607500000000 ] - [ 0.0032879400000000, 0.0019192800000000, -0.0021439900000000 ] - [ 0.0003733000000000, 0.0000442300000000, -0.0001808800000000 ] - [ -0.0002919800000000, -0.0003003900000000, -0.0009211600000000 ] - [ -0.0002080800000000, 0.0000361500000000, 0.0001354600000000 ] - [ -0.0000180600000000, 0.0000620700000000, -0.0002644800000000 ] - [ -0.0001886200000000, 0.0001376000000000, 0.0000603200000000 ] - [ -0.0051810500000000, 0.0003402800000000, 0.0342420400000000 ] - [ 0.0000762300000000, 0.0002180900000000, 0.0000315000000000 ] - [ -0.0000906300000000, -0.0001793300000000, -0.0001612100000000 ] - [ -0.0000214700000000, -0.0002156700000000, -0.0001638500000000 ] - [ 0.0000111900000000, -0.0001993600000000, 0.0002546900000000 ] - [ 0.0000496400000000, -0.0002427400000000, 0.0001794100000000 ] - [ -0.0000695000000000, -0.0001288400000000, -0.0003073600000000 ] - [ -0.0002195500000000, 0.0004955800000000, -0.0002259400000000 ] - [ 0.0005943500000000, 0.0008657800000000, 0.0004830200000000 ] - [ -0.0000104500000000, -0.0000153300000000, -0.0002804400000000 ] - [ -0.0023656700000000, 0.0003812200000000, -0.0016694000000000 ] - [ 0.0000725000000000, -0.0001306000000000, 0.0000499400000000 ] - [ 0.0003349800000000, -0.0006175400000000, -0.0005146100000000 ] - [ -0.0000030500000000, 0.0000813200000000, -0.0004251400000000 ] - [ -0.0001899200000000, -0.0000367000000000, -0.0000190400000000 ] - [ -0.0002008600000000, -0.0002037400000000, 0.0000852600000000 ] - [ -0.0037723300000000, -0.0006991600000000, -0.0022281400000000 ] - [ 0.0001318300000000, -0.0001233500000000, -0.0000768700000000 ] - [ 0.0013798300000000, 0.0004480100000000, -0.0052620900000000 ] - [ -0.0000935400000000, 0.0001379800000000, -0.0001417700000000 ] - [ -0.0001900200000000, 0.0004195900000000, -0.0001747800000000 ] - [ -0.0003002400000000, -0.0001993900000000, -0.0000741900000000 ] - [ -0.0000315700000000, 0.0002042000000000, -0.0001763200000000 ] - [ -0.0000538700000000, 0.0001909600000000, -0.0001762400000000 ] - [ 0.0005437700000000, 0.0001835400000000, 0.0002116400000000 ] - [ 0.0000140400000000, 0.0002175300000000, 0.0001673800000000 ] - [ -0.0000327800000000, -0.0000135500000000, -0.0002132200000000 ] - [ -0.0000349900000000, -0.0001983600000000, 0.0000922100000000 ] - [ 0.0004390600000000, -0.0001191900000000, 0.0014746900000000 ] - [ 0.0002620100000000, -0.0002568500000000, 0.0006077400000000 ] - [ 0.0001537000000000, 0.0002113600000000, -0.0011414500000000 ] - [ 0.0000599400000000, -0.0000261800000000, -0.0003226200000000 ] - [ 0.0007618000000000, -0.0011833200000000, 0.0012796700000000 ] - [ -0.0000320500000000, 0.0000562400000000, 0.0003344900000000 ] - [ -0.0000396500000000, -0.0000212400000000, 0.0002571800000000 ] - [ -0.0000069300000000, -0.0000052100000000, 0.0002943000000000 ] - [ -0.0000622600000000, 0.0001602700000000, 0.0000271800000000 ] - [ -0.0000158800000000, 0.0001628300000000, 0.0000271900000000 ] - [ -0.0011845000000000, -0.0047211700000000, -0.0032141200000000 ] - [ -0.0001193300000000, -0.0001876300000000, -0.0000852700000000 ] - [ 0.0000336600000000, 0.0000250400000000, 0.0002387500000000 ] - [ 0.0000883500000000, -0.0000030900000000, 0.0000303100000000 ] - [ -0.0000709600000000, 0.0000125500000000, -0.0002372600000000 ] - [ -0.0000575200000000, 0.0000456400000000, -0.0000753200000000 ] - [ -0.0002402900000000, -0.0000984600000000, 0.0007605700000000 ] - [ 0.0000904400000000, 0.0000137600000000, -0.0000286700000000 ] - [ -0.0003529500000000, -0.0000238000000000, -0.0002439800000000 ] - [ -0.0003683200000000, -0.0000882700000000, -0.0000440100000000 ] - [ 0.0067843500000000, 0.0001321900000000, -0.0022585100000000 ] - [ 0.0003326500000000, -0.0001082000000000, 0.0001007500000000 ] - [ -0.0002958200000000, 0.0000351400000000, 0.0003786100000000 ] - [ -0.0003306600000000, 0.0001012900000000, 0.0001630900000000 ] - [ 0.0005625200000000, 0.0004837800000000, -0.0005896600000000 ] - [ 0.0002683400000000, -0.0000503100000000, -0.0003240600000000 ] - [ 0.0002929500000000, -0.0003171000000000, -0.0002881100000000 ] - [ 0.0002962000000000, 0.0001003300000000, -0.0001946000000000 ] - [ -0.0004277300000000, 0.0001109900000000, 0.0005212000000000 ] - [ -0.0003481600000000, 0.0000875500000000, -0.0001225400000000 ] - [ 0.0075333600000000, -0.0007520600000000, -0.0041690400000000 ] - [ 0.0003645800000000, -0.0001105600000000, -0.0001340500000000 ] - [ -0.0003536100000000, -0.0000802600000000, 0.0002189200000000 ] - [ -0.0002984600000000, -0.0001077200000000, 0.0001991100000000 ] - [ -0.0001357200000000, -0.0000385700000000, 0.0004140600000000 ] - [ -0.0000179400000000, 0.0000105000000000, 0.0001763600000000 ] - [ -0.0020178600000000, 0.0045611200000000, -0.0066644300000000 ] - [ 0.0000176200000000, 0.0001403200000000, -0.0002308900000000 ] - [ -0.0001117900000000, 0.0000166800000000, -0.0000913800000000 ] - [ -0.0000344600000000, 0.0000229900000000, -0.0001339900000000 ] - [ 0.0002952800000000, -0.0000375100000000, -0.0003234800000000 ] - [ 0.0000367800000000, -0.0000196800000000, 0.0001384300000000 ] - [ -0.0005243100000000, 0.0027414400000000, -0.0028183200000000 ] - [ -0.0000456900000000, 0.0002420400000000, -0.0002929200000000 ] - [ -0.0000338200000000, -0.0004228800000000, -0.0002736300000000 ] - [ 0.0000509700000000, 0.0000071700000000, 0.0002476600000000 ] - [ -0.0000046900000000, 0.0000310000000000, 0.0001947900000000 ] - [ -0.0000350400000000, -0.0000414200000000, 0.0002282600000000 ] - [ 0.0000477500000000, 0.0000054500000000, -0.0003674300000000 ] - [ 0.0000347200000000, 0.0000319100000000, -0.0001940700000000 ] - [ -0.0000216700000000, 0.0000627400000000, 0.0002789300000000 ] - [ 0.0000505600000000, -0.0000217600000000, 0.0002726900000000 ] - [ 0.0005293000000000, 0.0001271100000000, -0.0004288300000000 ] - [ 0.0000303600000000, 0.0000590300000000, -0.0002713700000000 ] - [ -0.0000569200000000, -0.0001426800000000, -0.0008152600000000 ] - [ -0.0000260100000000, 0.0000603400000000, -0.0002413700000000 ] - [ -0.0016230700000000, -0.0036603900000000, -0.0059424600000000 ] - [ 0.0000344700000000, -0.0002502500000000, 0.0001412200000000 ]- atom: 27 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006537400000000, 0.0000000000000000, -0.0000334800000000 ] - [ -0.0004287400000000, 0.0000000000000000, 0.0001540500000000 ] - [ 0.0004127000000000, -0.0000060100000000, -0.0002101500000000 ] - [ 0.0004127000000000, 0.0000060100000000, -0.0002101500000000 ] - [ 0.0007758000000000, 0.0000187900000000, 0.0001870500000000 ] - [ 0.0007758000000000, -0.0000187900000000, 0.0001870500000000 ] - [ 0.0002135300000000, 0.0000000000000000, -0.0003170200000000 ] - [ -0.0004202800000000, 0.0000000000000000, -0.0001398700000000 ] - [ 0.0003161900000000, 0.0000133000000000, 0.0003639100000000 ] - [ 0.0003161900000000, -0.0000133000000000, 0.0003639100000000 ] - [ -0.0010467300000000, 0.0000000000000000, -0.0022074300000000 ] - [ -0.0002449800000000, 0.0000000000000000, -0.0002200900000000 ] - [ 0.0002509700000000, -0.0000675600000000, -0.0001207000000000 ] - [ 0.0002509700000000, 0.0000675600000000, -0.0001207000000000 ] - [ 0.0004474200000000, 0.0000000000000000, -0.0007690200000000 ] - [ -0.0002030900000000, 0.0000000000000000, 0.0001510000000000 ] - [ 0.0002150900000000, -0.0003213100000000, 0.0001289000000000 ] - [ -0.0001380800000000, 0.0001514000000000, 0.0000733600000000 ] - [ 0.0015323500000000, 0.0026921800000000, -0.0007503000000000 ] - [ 0.0000034500000000, 0.0001795300000000, -0.0001489300000000 ] - [ -0.0002997700000000, -0.0004905300000000, -0.0000055600000000 ] - [ -0.0000268600000000, -0.0002071700000000, -0.0000994200000000 ] - [ 0.0000181500000000, -0.0002183900000000, 0.0001274900000000 ] - [ 0.0023705100000000, 0.0035863500000000, 0.0009233700000000 ] - [ -0.0010616600000000, 0.0001076000000000, -0.0000253600000000 ] - [ 0.0001127000000000, 0.0001299700000000, -0.0000859700000000 ] - [ -0.0191626000000000, 0.0000000000000000, -0.0024656700000000 ] - [ -0.0002184100000000, 0.0000000000000000, -0.0003267200000000 ] - [ 0.0010985500000000, -0.0002792300000000, 0.0000689400000000 ] - [ 0.0002402000000000, -0.0001707300000000, 0.0000458600000000 ] - [ -0.0001952000000000, -0.0001230800000000, -0.0000533500000000 ] - [ -0.0001657000000000, -0.0010448100000000, 0.0005880400000000 ] - [ -0.0001380800000000, -0.0001514000000000, 0.0000733600000000 ] - [ 0.0002150900000000, 0.0003213100000000, 0.0001289000000000 ] - [ -0.0010616600000000, -0.0001076000000000, -0.0000253600000000 ] - [ 0.0001127000000000, -0.0001299700000000, -0.0000859700000000 ] - [ -0.0001657000000000, 0.0010448100000000, 0.0005880400000000 ] - [ -0.0001952000000000, 0.0001230800000000, -0.0000533500000000 ] - [ 0.0010985500000000, 0.0002792300000000, 0.0000689400000000 ] - [ 0.0002402000000000, 0.0001707300000000, 0.0000458600000000 ] - [ -0.0002997700000000, 0.0004905300000000, -0.0000055600000000 ] - [ -0.0000268600000000, 0.0002071700000000, -0.0000994200000000 ] - [ 0.0023705100000000, -0.0035863500000000, 0.0009233700000000 ] - [ 0.0000181500000000, 0.0002183900000000, 0.0001274900000000 ] - [ 0.0003001000000000, -0.0000124500000000, 0.0001997800000000 ] - [ -0.0000360500000000, -0.0002130200000000, 0.0001668100000000 ] - [ 0.0000034500000000, -0.0001795300000000, -0.0001489300000000 ] - [ 0.0015323500000000, -0.0026921800000000, -0.0007503000000000 ] - [ 0.0000516600000000, 0.0001048100000000, -0.0002851100000000 ] - [ 0.0000516600000000, -0.0001048100000000, -0.0002851100000000 ] - [ 0.0015568000000000, 0.0000000000000000, 0.0007077600000000 ] - [ -0.0000075300000000, 0.0000000000000000, 0.0002946400000000 ] - [ 0.0000222000000000, -0.0001548500000000, 0.0003371200000000 ] - [ 0.0000222000000000, 0.0001548500000000, 0.0003371200000000 ] - [ 0.0003001000000000, 0.0000124500000000, 0.0001997800000000 ] - [ -0.0000360500000000, 0.0002130200000000, 0.0001668100000000 ] - [ 0.0036690700000000, 0.0000000000000000, -0.0039756400000000 ] - [ -0.0000723600000000, 0.0000000000000000, 0.0000192600000000 ] - [ 0.0002071100000000, -0.0000546600000000, -0.0000090900000000 ] - [ 0.0002071100000000, 0.0000546600000000, -0.0000090900000000 ] - [ 0.0002491400000000, 0.0000000000000000, 0.0000052900000000 ] - [ -0.0001086700000000, 0.0000000000000000, 0.0000018000000000 ] - [ 0.0000036900000000, 0.0000521400000000, -0.0000473600000000 ] - [ 0.0000036900000000, -0.0000521400000000, -0.0000473600000000 ] - [ -0.0000156200000000, 0.0000295700000000, 0.0005494700000000 ] - [ -0.0003231800000000, -0.0001134500000000, -0.0001073700000000 ] - [ -0.0003703300000000, -0.0000919300000000, 0.0000726000000000 ] - [ 0.0003564600000000, -0.0001016800000000, 0.0001716400000000 ] - [ -0.0005866600000000, 0.0002308500000000, 0.0003747600000000 ] - [ -0.0003399800000000, 0.0001047000000000, 0.0001228600000000 ] - [ 0.0003411800000000, 0.0001096900000000, -0.0001140500000000 ] - [ -0.0006371900000000, -0.0009448200000000, -0.0002192300000000 ] - [ 0.0003564600000000, 0.0001016800000000, 0.0001716400000000 ] - [ -0.0003703300000000, 0.0000919300000000, 0.0000726000000000 ] - [ -0.0000156200000000, -0.0000295700000000, 0.0005494700000000 ] - [ -0.0003231800000000, 0.0001134500000000, -0.0001073700000000 ] - [ -0.0006371900000000, 0.0009448200000000, -0.0002192300000000 ] - [ 0.0003411800000000, -0.0001096900000000, -0.0001140500000000 ] - [ -0.0005866600000000, -0.0002308500000000, 0.0003747600000000 ] - [ -0.0003399800000000, -0.0001047000000000, 0.0001228600000000 ] - [ -0.0004251600000000, 0.0000000000000000, 0.0004864100000000 ] - [ -0.0000139000000000, 0.0000000000000000, 0.0001572000000000 ] - [ 0.0000296100000000, -0.0001460300000000, -0.0001205400000000 ] - [ 0.0000296100000000, 0.0001460300000000, -0.0001205400000000 ] - [ 0.0009248300000000, 0.0000000000000000, -0.0003227000000000 ] - [ 0.0000080500000000, 0.0000000000000000, -0.0001719100000000 ] - [ 0.0000394900000000, 0.0001962800000000, 0.0001885200000000 ] - [ 0.0000394900000000, -0.0001962800000000, 0.0001885200000000 ] - [ 0.0034912200000000, 0.0000000000000000, 0.0006652900000000 ] - [ -0.0000209300000000, 0.0000000000000000, -0.0002193400000000 ] - [ -0.0000069300000000, -0.0000267400000000, 0.0002747300000000 ] - [ -0.0000069300000000, 0.0000267400000000, 0.0002747300000000 ] - [ 0.0047013700000000, 0.0000000000000000, 0.0043801300000000 ] - [ -0.0000152200000000, 0.0000000000000000, 0.0002388100000000 ] - [ 0.0000921400000000, 0.0000722800000000, -0.0001631000000000 ] - [ 0.0000921400000000, -0.0000722800000000, -0.0001631000000000 ] - [ -0.0008018100000000, 0.0000000000000000, -0.0006629900000000 ] - [ 0.0000007100000000, 0.0000000000000000, 0.0002569100000000 ] - [ 0.0000642700000000, 0.0001820000000000, -0.0002428700000000 ] - [ 0.0000642700000000, -0.0001820000000000, -0.0002428700000000 ] - [ -0.0005235300000000, 0.0000000000000000, -0.0002202600000000 ] - [ 0.0000047200000000, 0.0000000000000000, -0.0002423500000000 ] - [ -0.0001009500000000, -0.0002599400000000, 0.0002312300000000 ] - [ -0.0001009500000000, 0.0002599400000000, 0.0002312300000000 ]- atom: 27 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001709700000000, 0.0000000000000000, 0.0003303300000000 ] - [ -0.0004035000000000, 0.0000000000000000, 0.0001465900000000 ] - [ 0.0004192800000000, 0.0000053400000000, -0.0000925600000000 ] - [ 0.0004192800000000, -0.0000053400000000, -0.0000925600000000 ] - [ 0.0000567000000000, -0.0000157500000000, 0.0001131500000000 ] - [ 0.0000567000000000, 0.0000157500000000, 0.0001131500000000 ] - [ -0.0010413400000000, 0.0000000000000000, 0.0000131300000000 ] - [ -0.0004122400000000, 0.0000000000000000, -0.0001611300000000 ] - [ 0.0001211300000000, -0.0000099400000000, -0.0000051100000000 ] - [ 0.0001211300000000, 0.0000099400000000, -0.0000051100000000 ] - [ 0.0006038100000000, 0.0000000000000000, 0.0018376700000000 ] - [ -0.0001924000000000, 0.0000000000000000, -0.0001386500000000 ] - [ 0.0001884400000000, 0.0000664000000000, -0.0002372000000000 ] - [ 0.0001884400000000, -0.0000664000000000, -0.0002372000000000 ] - [ -0.0008981100000000, 0.0000000000000000, 0.0011261100000000 ] - [ -0.0002340700000000, 0.0000000000000000, 0.0002081200000000 ] - [ -0.0005459200000000, 0.0006001300000000, 0.0000116600000000 ] - [ -0.0001955300000000, 0.0001269800000000, 0.0000668900000000 ] - [ -0.0014927100000000, -0.0023023700000000, 0.0004886600000000 ] - [ 0.0000488100000000, 0.0002374500000000, -0.0001205600000000 ] - [ 0.0002454900000000, 0.0000727700000000, -0.0002628800000000 ] - [ -0.0000258700000000, -0.0002103200000000, -0.0001706000000000 ] - [ 0.0000336200000000, -0.0001983200000000, 0.0001420700000000 ] - [ -0.0023028600000000, -0.0039682600000000, -0.0006444000000000 ] - [ 0.0013954600000000, 0.0001702300000000, -0.0001219500000000 ] - [ 0.0002204200000000, 0.0001486300000000, -0.0000539000000000 ] - [ 0.0191863500000000, 0.0000000000000000, 0.0016344500000000 ] - [ 0.0001688900000000, 0.0000000000000000, -0.0002881500000000 ] - [ -0.0007646900000000, 0.0000076000000000, 0.0000713600000000 ] - [ 0.0000928000000000, -0.0001074200000000, 0.0000942800000000 ] - [ -0.0001382500000000, -0.0001554400000000, -0.0000865800000000 ] - [ -0.0001647900000000, 0.0007751700000000, -0.0007326500000000 ] - [ -0.0001955300000000, -0.0001269800000000, 0.0000668900000000 ] - [ -0.0005459200000000, -0.0006001300000000, 0.0000116600000000 ] - [ 0.0013954600000000, -0.0001702300000000, -0.0001219500000000 ] - [ 0.0002204200000000, -0.0001486300000000, -0.0000539000000000 ] - [ -0.0001647900000000, -0.0007751700000000, -0.0007326500000000 ] - [ -0.0001382500000000, 0.0001554400000000, -0.0000865800000000 ] - [ -0.0007646900000000, -0.0000076000000000, 0.0000713600000000 ] - [ 0.0000928000000000, 0.0001074200000000, 0.0000942800000000 ] - [ 0.0002454900000000, -0.0000727700000000, -0.0002628800000000 ] - [ -0.0000258700000000, 0.0002103200000000, -0.0001706000000000 ] - [ -0.0023028600000000, 0.0039682600000000, -0.0006444000000000 ] - [ 0.0000336200000000, 0.0001983200000000, 0.0001420700000000 ] - [ -0.0003520500000000, -0.0004044000000000, 0.0000685300000000 ] - [ -0.0000155400000000, -0.0002037400000000, 0.0001026600000000 ] - [ 0.0000488100000000, -0.0002374500000000, -0.0001205600000000 ] - [ -0.0014927100000000, 0.0023023700000000, 0.0004886600000000 ] - [ -0.0000019400000000, -0.0001039600000000, -0.0003292100000000 ] - [ -0.0000019400000000, 0.0001039600000000, -0.0003292100000000 ] - [ -0.0016096400000000, 0.0000000000000000, -0.0000932100000000 ] - [ -0.0000424300000000, 0.0000000000000000, 0.0003194200000000 ] - [ 0.0000271700000000, 0.0001543800000000, 0.0002770000000000 ] - [ 0.0000271700000000, -0.0001543800000000, 0.0002770000000000 ] - [ -0.0003520500000000, 0.0004044000000000, 0.0000685300000000 ] - [ -0.0000155400000000, 0.0002037400000000, 0.0001026600000000 ] - [ -0.0039443700000000, 0.0000000000000000, 0.0041515600000000 ] - [ -0.0001293200000000, 0.0000000000000000, 0.0000081800000000 ] - [ -0.0000052200000000, 0.0000538400000000, 0.0000337300000000 ] - [ -0.0000052200000000, -0.0000538400000000, 0.0000337300000000 ] - [ -0.0002932700000000, 0.0000000000000000, -0.0000658900000000 ] - [ -0.0000925700000000, 0.0000000000000000, -0.0000285000000000 ] - [ 0.0001974500000000, -0.0000516300000000, 0.0000196500000000 ] - [ 0.0001974500000000, 0.0000516300000000, 0.0000196500000000 ] - [ -0.0006548600000000, -0.0002384400000000, -0.0008076500000000 ] - [ -0.0003457100000000, -0.0000979600000000, -0.0001458600000000 ] - [ 0.0010373700000000, -0.0001189300000000, 0.0001783800000000 ] - [ 0.0003120100000000, -0.0001100900000000, 0.0000821700000000 ] - [ -0.0000829800000000, -0.0000204000000000, -0.0001186400000000 ] - [ -0.0003286400000000, 0.0001065300000000, 0.0001303500000000 ] - [ 0.0003281300000000, 0.0000995800000000, -0.0001396900000000 ] - [ 0.0013049400000000, 0.0010570800000000, -0.0000252700000000 ] - [ 0.0003120100000000, 0.0001100900000000, 0.0000821700000000 ] - [ 0.0010373700000000, 0.0001189300000000, 0.0001783800000000 ] - [ -0.0006548600000000, 0.0002384400000000, -0.0008076500000000 ] - [ -0.0003457100000000, 0.0000979600000000, -0.0001458600000000 ] - [ 0.0013049400000000, -0.0010570800000000, -0.0000252700000000 ] - [ 0.0003281300000000, -0.0000995800000000, -0.0001396900000000 ] - [ -0.0000829800000000, 0.0000204000000000, -0.0001186400000000 ] - [ -0.0003286400000000, -0.0001065300000000, 0.0001303500000000 ] - [ 0.0004052800000000, 0.0000000000000000, -0.0001733700000000 ] - [ -0.0000011100000000, 0.0000000000000000, 0.0001483400000000 ] - [ -0.0000155300000000, 0.0001469000000000, -0.0001841500000000 ] - [ -0.0000155300000000, -0.0001469000000000, -0.0001841500000000 ] - [ -0.0009384900000000, 0.0000000000000000, 0.0000523500000000 ] - [ -0.0000233100000000, 0.0000000000000000, -0.0001335300000000 ] - [ -0.0000238800000000, -0.0001955800000000, 0.0001171000000000 ] - [ -0.0000238800000000, 0.0001955800000000, 0.0001171000000000 ] - [ -0.0038040100000000, 0.0000000000000000, -0.0011766100000000 ] - [ -0.0000523300000000, 0.0000000000000000, -0.0002256100000000 ] - [ 0.0000794900000000, 0.0000271500000000, 0.0001704500000000 ] - [ 0.0000794900000000, -0.0000271500000000, 0.0001704500000000 ] - [ -0.0046800900000000, 0.0000000000000000, -0.0038026800000000 ] - [ -0.0000576100000000, 0.0000000000000000, 0.0002053400000000 ] - [ -0.0000194100000000, -0.0000728600000000, -0.0002797500000000 ] - [ -0.0000194100000000, 0.0000728600000000, -0.0002797500000000 ] - [ 0.0008111600000000, 0.0000000000000000, 0.0011300700000000 ] - [ 0.0000084700000000, 0.0000000000000000, 0.0002210900000000 ] - [ -0.0000738200000000, -0.0001793100000000, -0.0002349800000000 ] - [ -0.0000738200000000, 0.0001793100000000, -0.0002349800000000 ] - [ 0.0005334700000000, 0.0000000000000000, -0.0002526600000000 ] - [ 0.0000044700000000, 0.0000000000000000, -0.0002358900000000 ] - [ 0.0000911200000000, 0.0002617700000000, 0.0002470500000000 ] - [ 0.0000911200000000, -0.0002617700000000, 0.0002470500000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004143000000000, 0.0005699500000000, 0.0001494400000000 ] - [ -0.0004159400000000, 0.0001113700000000, 0.0001508100000000 ] - [ 0.0002493900000000, -0.0002239600000000, -0.0007073700000000 ] - [ 0.0005840500000000, -0.0002257500000000, 0.0004103200000000 ] - [ 0.0006775700000000, 0.0019429800000000, -0.0007968700000000 ] - [ 0.0001505200000000, 0.0019725800000000, 0.0010847500000000 ] - [ -0.0004164300000000, 0.0000572500000000, -0.0001511800000000 ] - [ -0.0004162200000000, 0.0000879900000000, -0.0001505900000000 ] - [ -0.0000470700000000, 0.0019118100000000, 0.0010762100000000 ] - [ 0.0004692800000000, 0.0019377400000000, -0.0007102300000000 ] - [ -0.0002200200000000, -0.0000007800000000, -0.0001786700000000 ] - [ -0.0002188400000000, 0.0001160200000000, -0.0001791400000000 ] - [ 0.0006171200000000, -0.0001348800000000, -0.0000538700000000 ] - [ -0.0001816700000000, -0.0001355900000000, -0.0003055700000000 ] - [ -0.0002200700000000, 0.0009071400000000, 0.0001780000000000 ] - [ -0.0002186700000000, 0.0001446900000000, 0.0001789000000000 ] - [ -0.0001946500000000, -0.0003062000000000, 0.0000119700000000 ] - [ -0.0001379300000000, 0.0004621800000000, 0.0001280700000000 ] - [ 0.0029659600000000, 0.0008894900000000, -0.0009969700000000 ] - [ -0.0000826400000000, 0.0004708000000000, -0.0001205000000000 ] - [ -0.0000418900000000, -0.0004591500000000, 0.0000790200000000 ] - [ -0.0000154100000000, 0.0000918900000000, -0.0001605400000000 ] - [ -0.0000990800000000, 0.0001489300000000, 0.0000776800000000 ] - [ 0.0038114100000000, 0.0014260400000000, 0.0013195700000000 ] - [ -0.0000260900000000, 0.0004288400000000, 0.0018855200000000 ] - [ 0.0001788500000000, 0.0006266400000000, -0.0002245300000000 ] - [ -0.0000033900000000, -0.0699595400000000, -0.0002531000000000 ] - [ -0.0000245500000000, 0.0003366100000000, -0.0003070800000000 ] - [ 0.0000736400000000, -0.0005000700000000, 0.0000774200000000 ] - [ 0.0002226300000000, 0.0002407200000000, 0.0000036600000000 ] - [ -0.0000309600000000, 0.0001705700000000, 0.0000537100000000 ] - [ -0.0012286200000000, -0.0002561500000000, -0.0015770900000000 ] - [ -0.0001954200000000, 0.0001815600000000, 0.0000121400000000 ] - [ -0.0001381700000000, -0.0005880400000000, 0.0001299500000000 ] - [ 0.0003566100000000, 0.0001527800000000, -0.0020108500000000 ] - [ 0.0001547200000000, 0.0003501900000000, 0.0000832000000000 ] - [ 0.0008881700000000, 0.0000243800000000, 0.0014236500000000 ] - [ -0.0003015000000000, 0.0004504800000000, -0.0001915200000000 ] - [ 0.0002598200000000, -0.0002256000000000, 0.0000618100000000 ] - [ 0.0001111000000000, 0.0005174100000000, 0.0001362600000000 ] - [ -0.0000113800000000, -0.0000476000000000, -0.0003477700000000 ] - [ -0.0000372300000000, 0.0005084600000000, -0.0001087400000000 ] - [ -0.0037273000000000, 0.0018311000000000, -0.0010419200000000 ] - [ 0.0001486900000000, 0.0005701100000000, 0.0001907800000000 ] - [ -0.0000319100000000, -0.0003594100000000, 0.0001547200000000 ] - [ -0.0000103700000000, -0.0000670100000000, 0.0001400600000000 ] - [ 0.0001384700000000, 0.0000508900000000, -0.0001497700000000 ] - [ -0.0029379400000000, 0.0004750900000000, 0.0007362100000000 ] - [ 0.0001289800000000, -0.0000139200000000, -0.0003606900000000 ] - [ -0.0000798800000000, -0.0000154700000000, -0.0002535100000000 ] - [ -0.0000239700000000, 0.0001246900000000, 0.0003068500000000 ] - [ -0.0000245200000000, 0.0002412300000000, 0.0003069800000000 ] - [ -0.0001294200000000, -0.0000487500000000, 0.0003989700000000 ] - [ 0.0001801700000000, -0.0000500000000000, 0.0002144700000000 ] - [ -0.0000199800000000, 0.0000561400000000, 0.0001140300000000 ] - [ -0.0000416300000000, 0.0003509100000000, 0.0001291900000000 ] - [ -0.0000903100000000, 0.0009277600000000, 0.0000025400000000 ] - [ -0.0001013000000000, -0.0002674400000000, 0.0000145700000000 ] - [ 0.0002287400000000, -0.0002743400000000, -0.0006694600000000 ] - [ -0.0000292100000000, -0.0002748300000000, 0.0006992300000000 ] - [ -0.0001042500000000, 0.0022398800000000, -0.0000127000000000 ] - [ -0.0001002500000000, -0.0003350700000000, -0.0000133300000000 ] - [ -0.0000432300000000, 0.0000855100000000, -0.0000138400000000 ] - [ 0.0002455900000000, 0.0000867800000000, -0.0000134600000000 ] - [ -0.0003833400000000, -0.0000135200000000, -0.0001944900000000 ] - [ -0.0003697700000000, -0.0003583400000000, -0.0001002600000000 ] - [ 0.0002126300000000, 0.0001676000000000, 0.0001375100000000 ] - [ 0.0003305100000000, -0.0002752200000000, 0.0000695400000000 ] - [ -0.0004198900000000, 0.0002964200000000, 0.0001473000000000 ] - [ -0.0003438400000000, -0.0001018700000000, 0.0001126300000000 ] - [ 0.0002843100000000, -0.0004642400000000, -0.0001684700000000 ] - [ 0.0002704300000000, 0.0259532000000000, -0.0021071300000000 ] - [ 0.0003377400000000, -0.0000633600000000, 0.0001835800000000 ] - [ 0.0004564400000000, 0.0003811600000000, 0.0001153300000000 ] - [ -0.0002860000000000, 0.0001947900000000, -0.0000575700000000 ] - [ -0.0002990700000000, -0.0001474500000000, -0.0001534800000000 ] - [ 0.0003850200000000, 0.0248539100000000, 0.0017746500000000 ] - [ 0.0003855400000000, -0.0006495100000000, -0.0000826100000000 ] - [ -0.0002474900000000, 0.0000875700000000, 0.0001054500000000 ] - [ -0.0003247400000000, -0.0003129000000000, 0.0001404100000000 ] - [ -0.0000080600000000, 0.0000956900000000, 0.0001546600000000 ] - [ -0.0000075700000000, -0.0001915000000000, 0.0001528100000000 ] - [ -0.0004908400000000, -0.0002462400000000, 0.0005239300000000 ] - [ 0.0005074600000000, -0.0002487800000000, -0.0008329400000000 ] - [ -0.0000076100000000, -0.0001219500000000, -0.0001233500000000 ] - [ -0.0000076300000000, -0.0001974500000000, -0.0001529500000000 ] - [ 0.0005741400000000, -0.0004349900000000, 0.0000951700000000 ] - [ -0.0005633500000000, -0.0004389300000000, 0.0002102800000000 ] - [ -0.0000249000000000, 0.0016657900000000, -0.0002181500000000 ] - [ -0.0000372700000000, -0.0003250200000000, -0.0002225400000000 ] - [ -0.0000074600000000, -0.0000049400000000, 0.0003437600000000 ] - [ 0.0000804100000000, -0.0000039500000000, 0.0001001500000000 ] - [ -0.0000462500000000, 0.0020217800000000, 0.0002135400000000 ] - [ -0.0000358500000000, -0.0003081300000000, 0.0002222700000000 ] - [ 0.0000433900000000, -0.0001868300000000, 0.0001849000000000 ] - [ 0.0000298400000000, -0.0001874200000000, -0.0006320800000000 ] - [ 0.0000059100000000, 0.0003489100000000, 0.0002385900000000 ] - [ 0.0000046100000000, -0.0002194700000000, 0.0002391500000000 ] - [ -0.0000694400000000, -0.0001096100000000, 0.0000285400000000 ] - [ 0.0000624600000000, -0.0001108500000000, -0.0005082700000000 ] - [ 0.0000042100000000, 0.0004523000000000, -0.0002385700000000 ] - [ 0.0000044100000000, -0.0001791500000000, -0.0002391800000000 ] - [ -0.0002929500000000, -0.0000623400000000, 0.0002209800000000 ] - [ 0.0002860000000000, -0.0000632000000000, 0.0002570800000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014604200000000, 0.0000000000000000, 0.0009221000000000 ] - [ -0.0003932100000000, 0.0000000000000000, 0.0001637900000000 ] - [ 0.0004150100000000, -0.0001738000000000, -0.0003761400000000 ] - [ 0.0004150100000000, 0.0001738000000000, -0.0003761400000000 ] - [ 0.0003817200000000, -0.0000085900000000, 0.0001042800000000 ] - [ 0.0003817200000000, 0.0000085900000000, 0.0001042800000000 ] - [ -0.0002827600000000, 0.0000000000000000, 0.0002155900000000 ] - [ -0.0004234500000000, 0.0000000000000000, -0.0001487900000000 ] - [ 0.0005120600000000, -0.0000094300000000, 0.0002788000000000 ] - [ 0.0005120600000000, 0.0000094300000000, 0.0002788000000000 ] - [ -0.0024203600000000, 0.0000000000000000, -0.0003577200000000 ] - [ -0.0002252900000000, 0.0000000000000000, -0.0001916900000000 ] - [ 0.0002288700000000, -0.0000888100000000, 0.0000392100000000 ] - [ 0.0002288700000000, 0.0000888100000000, 0.0000392100000000 ] - [ 0.0001195000000000, 0.0000000000000000, 0.0019943800000000 ] - [ -0.0001980900000000, 0.0000000000000000, 0.0002130100000000 ] - [ 0.0000281300000000, -0.0003625400000000, 0.0005015100000000 ] - [ -0.0001537700000000, 0.0001350400000000, 0.0001084200000000 ] - [ -0.0005042000000000, -0.0007752200000000, -0.0009262200000000 ] - [ 0.0000366600000000, 0.0002098400000000, -0.0001613400000000 ] - [ -0.0003916700000000, 0.0003439400000000, 0.0006936000000000 ] - [ -0.0000296500000000, -0.0001965800000000, -0.0001192800000000 ] - [ 0.0000337500000000, -0.0002022600000000, 0.0001073200000000 ] - [ 0.0007321300000000, 0.0008187500000000, -0.0008451300000000 ] - [ 0.0001405200000000, 0.0024106300000000, 0.0024234200000000 ] - [ 0.0001474100000000, 0.0001586700000000, -0.0000903500000000 ] - [ -0.0020408000000000, 0.0000000000000000, -0.0279877500000000 ] - [ -0.0000439300000000, 0.0000000000000000, -0.0004838700000000 ] - [ 0.0002738200000000, 0.0001222300000000, 0.0001946100000000 ] - [ 0.0001820800000000, -0.0001277400000000, 0.0000449400000000 ] - [ -0.0001549500000000, -0.0001455500000000, -0.0000839000000000 ] - [ 0.0009103100000000, -0.0014788100000000, 0.0005515900000000 ] - [ -0.0001537700000000, -0.0001350400000000, 0.0001084200000000 ] - [ 0.0000281300000000, 0.0003625400000000, 0.0005015100000000 ] - [ 0.0001405200000000, -0.0024106300000000, 0.0024234200000000 ] - [ 0.0001474100000000, -0.0001586700000000, -0.0000903500000000 ] - [ 0.0009103100000000, 0.0014788100000000, 0.0005515900000000 ] - [ -0.0001549500000000, 0.0001455500000000, -0.0000839000000000 ] - [ 0.0002738200000000, -0.0001222300000000, 0.0001946100000000 ] - [ 0.0001820800000000, 0.0001277400000000, 0.0000449400000000 ] - [ -0.0003916700000000, -0.0003439400000000, 0.0006936000000000 ] - [ -0.0000296500000000, 0.0001965800000000, -0.0001192800000000 ] - [ 0.0007321300000000, -0.0008187500000000, -0.0008451300000000 ] - [ 0.0000337500000000, 0.0002022600000000, 0.0001073200000000 ] - [ 0.0000932200000000, -0.0002946600000000, 0.0001840700000000 ] - [ -0.0000318400000000, -0.0002198200000000, 0.0001474300000000 ] - [ 0.0000366600000000, -0.0002098400000000, -0.0001613400000000 ] - [ -0.0005042000000000, 0.0007752200000000, -0.0009262200000000 ] - [ 0.0000024100000000, 0.0000539100000000, -0.0003318200000000 ] - [ 0.0000024100000000, -0.0000539100000000, -0.0003318200000000 ] - [ -0.0004271400000000, 0.0000000000000000, -0.0003326500000000 ] - [ -0.0000123500000000, 0.0000000000000000, 0.0002956800000000 ] - [ 0.0000547900000000, 0.0000918500000000, 0.0002691300000000 ] - [ 0.0000547900000000, -0.0000918500000000, 0.0002691300000000 ] - [ 0.0000932200000000, 0.0002946600000000, 0.0001840700000000 ] - [ -0.0000318400000000, 0.0002198200000000, 0.0001474300000000 ] - [ -0.0025691500000000, 0.0000000000000000, 0.0041895300000000 ] - [ -0.0001269100000000, 0.0000000000000000, -0.0000026500000000 ] - [ 0.0000579800000000, -0.0001806300000000, 0.0000740500000000 ] - [ 0.0000579800000000, 0.0001806300000000, 0.0000740500000000 ] - [ -0.0003605700000000, 0.0000000000000000, 0.0008489900000000 ] - [ -0.0000891200000000, 0.0000000000000000, 0.0000083300000000 ] - [ 0.0000534300000000, 0.0000291200000000, -0.0000400500000000 ] - [ 0.0000534300000000, -0.0000291200000000, -0.0000400500000000 ] - [ -0.0006642900000000, -0.0001184900000000, -0.0011632800000000 ] - [ -0.0003498900000000, -0.0000903300000000, -0.0001923300000000 ] - [ 0.0002606000000000, 0.0002175400000000, 0.0004210500000000 ] - [ 0.0003436700000000, -0.0001912200000000, 0.0001018100000000 ] - [ 0.0000417500000000, -0.0001024500000000, -0.0002982600000000 ] - [ -0.0003332500000000, 0.0001251200000000, 0.0001284700000000 ] - [ 0.0003336200000000, 0.0000560200000000, -0.0001405900000000 ] - [ 0.0002333300000000, -0.0031033000000000, -0.0002798800000000 ] - [ 0.0003436700000000, 0.0001912200000000, 0.0001018100000000 ] - [ 0.0002606000000000, -0.0002175400000000, 0.0004210500000000 ] - [ -0.0006642900000000, 0.0001184900000000, -0.0011632800000000 ] - [ -0.0003498900000000, 0.0000903300000000, -0.0001923300000000 ] - [ 0.0002333300000000, 0.0031033000000000, -0.0002798800000000 ] - [ 0.0003336200000000, -0.0000560200000000, -0.0001405900000000 ] - [ 0.0000417500000000, 0.0001024500000000, -0.0002982600000000 ] - [ -0.0003332500000000, -0.0001251200000000, 0.0001284700000000 ] - [ -0.0000979000000000, 0.0000000000000000, -0.0002715000000000 ] - [ -0.0000116800000000, 0.0000000000000000, 0.0001288300000000 ] - [ -0.0001132000000000, 0.0001027300000000, -0.0000794100000000 ] - [ -0.0001132000000000, -0.0001027300000000, -0.0000794100000000 ] - [ 0.0000396900000000, 0.0000000000000000, 0.0132519400000000 ] - [ -0.0000367900000000, 0.0000000000000000, -0.0001073600000000 ] - [ 0.0000368300000000, 0.0000094800000000, 0.0002400900000000 ] - [ 0.0000368300000000, -0.0000094800000000, 0.0002400900000000 ] - [ 0.0002353400000000, 0.0000000000000000, 0.0003629000000000 ] - [ -0.0000407300000000, 0.0000000000000000, -0.0002157400000000 ] - [ 0.0000173300000000, -0.0000106900000000, 0.0001729600000000 ] - [ 0.0000173300000000, 0.0000106900000000, 0.0001729600000000 ] - [ 0.0023733900000000, 0.0000000000000000, 0.0038139800000000 ] - [ -0.0000333000000000, 0.0000000000000000, 0.0002047600000000 ] - [ 0.0001080900000000, 0.0000320400000000, -0.0003569000000000 ] - [ 0.0001080900000000, -0.0000320400000000, -0.0003569000000000 ] - [ 0.0000702100000000, 0.0000000000000000, -0.0000978300000000 ] - [ -0.0000021500000000, 0.0000000000000000, 0.0002608800000000 ] - [ 0.0000632900000000, 0.0001952200000000, -0.0000987100000000 ] - [ 0.0000632900000000, -0.0001952200000000, -0.0000987100000000 ] - [ -0.0003212700000000, 0.0000000000000000, 0.0003213300000000 ] - [ 0.0000029300000000, 0.0000000000000000, -0.0002262900000000 ] - [ -0.0000683500000000, -0.0000843200000000, 0.0004107400000000 ] - [ -0.0000683500000000, 0.0000843200000000, 0.0004107400000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022852100000000, 0.0000000000000000, -0.0006419600000000 ] - [ -0.0004395200000000, 0.0000000000000000, 0.0001367300000000 ] - [ 0.0004170500000000, 0.0001731300000000, 0.0000734500000000 ] - [ 0.0004170500000000, -0.0001731300000000, 0.0000734500000000 ] - [ 0.0004514200000000, 0.0000123900000000, 0.0001961000000000 ] - [ 0.0004514200000000, -0.0000123900000000, 0.0001961000000000 ] - [ -0.0005510500000000, 0.0000000000000000, -0.0005207700000000 ] - [ -0.0004091200000000, 0.0000000000000000, -0.0001522100000000 ] - [ -0.0000731100000000, 0.0000110700000000, 0.0000802200000000 ] - [ -0.0000731100000000, -0.0000110700000000, 0.0000802200000000 ] - [ 0.0020089500000000, 0.0000000000000000, 0.0000030300000000 ] - [ -0.0002118400000000, 0.0000000000000000, -0.0001668100000000 ] - [ 0.0002086800000000, 0.0000883600000000, -0.0003976200000000 ] - [ 0.0002086800000000, -0.0000883600000000, -0.0003976200000000 ] - [ -0.0005745100000000, 0.0000000000000000, -0.0016388600000000 ] - [ -0.0002390300000000, 0.0000000000000000, 0.0001459100000000 ] - [ -0.0003611000000000, 0.0006428200000000, -0.0003595200000000 ] - [ -0.0001804200000000, 0.0001439800000000, 0.0000314500000000 ] - [ 0.0005589600000000, 0.0011899400000000, 0.0006496100000000 ] - [ 0.0000161800000000, 0.0002078900000000, -0.0001086200000000 ] - [ 0.0003398000000000, -0.0007607500000000, -0.0009733400000000 ] - [ -0.0000240700000000, -0.0002212800000000, -0.0001510000000000 ] - [ 0.0000197000000000, -0.0002149100000000, 0.0001622800000000 ] - [ -0.0006858600000000, -0.0012423000000000, 0.0011063900000000 ] - [ 0.0001948900000000, -0.0021062100000000, -0.0025315800000000 ] - [ 0.0001864100000000, 0.0001200900000000, -0.0000489800000000 ] - [ 0.0020597600000000, 0.0000000000000000, 0.0275884200000000 ] - [ -0.0000053000000000, 0.0000000000000000, -0.0001307900000000 ] - [ 0.0000587300000000, -0.0004004100000000, -0.0000548200000000 ] - [ 0.0001515800000000, -0.0001506800000000, 0.0000949800000000 ] - [ -0.0001796800000000, -0.0001331100000000, -0.0000555400000000 ] - [ -0.0012587600000000, 0.0012149700000000, -0.0006973500000000 ] - [ -0.0001804200000000, -0.0001439800000000, 0.0000314500000000 ] - [ -0.0003611000000000, -0.0006428200000000, -0.0003595200000000 ] - [ 0.0001948900000000, 0.0021062100000000, -0.0025315800000000 ] - [ 0.0001864100000000, -0.0001200900000000, -0.0000489800000000 ] - [ -0.0012587600000000, -0.0012149700000000, -0.0006973500000000 ] - [ -0.0001796800000000, 0.0001331100000000, -0.0000555400000000 ] - [ 0.0000587300000000, 0.0004004100000000, -0.0000548200000000 ] - [ 0.0001515800000000, 0.0001506800000000, 0.0000949800000000 ] - [ 0.0003398000000000, 0.0007607500000000, -0.0009733400000000 ] - [ -0.0000240700000000, 0.0002212800000000, -0.0001510000000000 ] - [ -0.0006858600000000, 0.0012423000000000, 0.0011063900000000 ] - [ 0.0000197000000000, 0.0002149100000000, 0.0001622800000000 ] - [ -0.0001471200000000, -0.0001211300000000, 0.0000850600000000 ] - [ -0.0000207100000000, -0.0001974700000000, 0.0001223900000000 ] - [ 0.0000161800000000, -0.0002078900000000, -0.0001086200000000 ] - [ 0.0005589600000000, -0.0011899400000000, 0.0006496100000000 ] - [ 0.0000463900000000, -0.0000530400000000, -0.0002830900000000 ] - [ 0.0000463900000000, 0.0000530400000000, -0.0002830900000000 ] - [ 0.0003732900000000, 0.0000000000000000, 0.0009478000000000 ] - [ -0.0000372300000000, 0.0000000000000000, 0.0003185300000000 ] - [ -0.0000052000000000, -0.0000924700000000, 0.0003453900000000 ] - [ -0.0000052000000000, 0.0000924700000000, 0.0003453900000000 ] - [ -0.0001471200000000, 0.0001211300000000, 0.0000850600000000 ] - [ -0.0000207100000000, 0.0001974700000000, 0.0001223900000000 ] - [ 0.0022500000000000, 0.0000000000000000, -0.0040083200000000 ] - [ -0.0000746000000000, 0.0000000000000000, 0.0000299100000000 ] - [ 0.0001442600000000, 0.0001813500000000, -0.0000476100000000 ] - [ 0.0001442600000000, -0.0001813500000000, -0.0000476100000000 ] - [ 0.0001665600000000, 0.0000000000000000, -0.0008812100000000 ] - [ -0.0001123500000000, 0.0000000000000000, -0.0000348200000000 ] - [ 0.0001478900000000, -0.0000291200000000, 0.0000129800000000 ] - [ 0.0001478900000000, 0.0000291200000000, 0.0000129800000000 ] - [ -0.0000042300000000, -0.0000899300000000, 0.0009097000000000 ] - [ -0.0003189000000000, -0.0001213300000000, -0.0000604700000000 ] - [ 0.0004085400000000, -0.0004273400000000, -0.0001663300000000 ] - [ 0.0003252900000000, -0.0000204100000000, 0.0001515000000000 ] - [ -0.0007136300000000, 0.0003148700000000, 0.0005559500000000 ] - [ -0.0003355600000000, 0.0000859200000000, 0.0001247200000000 ] - [ 0.0003347600000000, 0.0001542400000000, -0.0001132700000000 ] - [ 0.0004325800000000, 0.0032197900000000, 0.0000529600000000 ] - [ 0.0003252900000000, 0.0000204100000000, 0.0001515000000000 ] - [ 0.0004085400000000, 0.0004273400000000, -0.0001663300000000 ] - [ -0.0000042300000000, 0.0000899300000000, 0.0009097000000000 ] - [ -0.0003189000000000, 0.0001213300000000, -0.0000604700000000 ] - [ 0.0004325800000000, -0.0032197900000000, 0.0000529600000000 ] - [ 0.0003347600000000, -0.0001542400000000, -0.0001132700000000 ] - [ -0.0007136300000000, -0.0003148700000000, 0.0005559500000000 ] - [ -0.0003355600000000, -0.0000859200000000, 0.0001247200000000 ] - [ 0.0000807700000000, 0.0000000000000000, 0.0005853700000000 ] - [ -0.0000033000000000, 0.0000000000000000, 0.0001764800000000 ] - [ 0.0001273300000000, -0.0001025800000000, -0.0002252400000000 ] - [ 0.0001273300000000, 0.0001025800000000, -0.0002252400000000 ] - [ -0.0000788100000000, 0.0000000000000000, -0.0140794600000000 ] - [ 0.0000219300000000, 0.0000000000000000, -0.0001981100000000 ] - [ -0.0000205000000000, -0.0000104400000000, 0.0000656400000000 ] - [ -0.0000205000000000, 0.0000104400000000, 0.0000656400000000 ] - [ -0.0003088900000000, 0.0000000000000000, -0.0008207000000000 ] - [ -0.0000321900000000, 0.0000000000000000, -0.0002291600000000 ] - [ 0.0000558500000000, 0.0000110700000000, 0.0002717800000000 ] - [ 0.0000558500000000, -0.0000110700000000, 0.0002717800000000 ] - [ -0.0023501900000000, 0.0000000000000000, -0.0032504400000000 ] - [ -0.0000392600000000, 0.0000000000000000, 0.0002390500000000 ] - [ -0.0000356700000000, -0.0000325300000000, -0.0000867000000000 ] - [ -0.0000356700000000, 0.0000325300000000, -0.0000867000000000 ] - [ -0.0000496200000000, 0.0000000000000000, 0.0005789800000000 ] - [ 0.0000114000000000, 0.0000000000000000, 0.0002171600000000 ] - [ -0.0000732400000000, -0.0001941000000000, -0.0003785700000000 ] - [ -0.0000732400000000, 0.0001941000000000, -0.0003785700000000 ] - [ 0.0003273500000000, 0.0000000000000000, -0.0008029900000000 ] - [ 0.0000065200000000, 0.0000000000000000, -0.0002519800000000 ] - [ 0.0000592400000000, 0.0000840600000000, 0.0000677200000000 ] - [ 0.0000592400000000, -0.0000840600000000, 0.0000677200000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000152000000000, 0.0000000000000000, 0.0003335300000000 ] - [ -0.0004245000000000, 0.0000000000000000, 0.0001684100000000 ] - [ 0.0005670000000000, -0.0002945000000000, -0.0005600400000000 ] - [ 0.0005670000000000, 0.0002945000000000, -0.0005600400000000 ] - [ 0.0005240600000000, 0.0001297000000000, -0.0000187100000000 ] - [ 0.0005240600000000, -0.0001297000000000, -0.0000187100000000 ] - [ -0.0015269500000000, 0.0000000000000000, 0.0005032400000000 ] - [ -0.0004440600000000, 0.0000000000000000, -0.0001616200000000 ] - [ -0.0001974100000000, 0.0003740600000000, 0.0002877600000000 ] - [ -0.0001974100000000, -0.0003740600000000, 0.0002877600000000 ] - [ -0.0005332000000000, 0.0000000000000000, 0.0000093700000000 ] - [ -0.0002033300000000, 0.0000000000000000, -0.0001759300000000 ] - [ 0.0004814300000000, -0.0002939800000000, -0.0000529900000000 ] - [ 0.0004814300000000, 0.0002939800000000, -0.0000529900000000 ] - [ 0.0060342200000000, 0.0000000000000000, -0.0122885600000000 ] - [ -0.0002046500000000, 0.0000000000000000, 0.0001739400000000 ] - [ -0.0006119000000000, 0.0000584800000000, -0.0000668000000000 ] - [ -0.0002983300000000, 0.0001127700000000, 0.0000736800000000 ] - [ 0.0018220100000000, 0.0031495000000000, 0.0009630400000000 ] - [ 0.0001645200000000, 0.0002002200000000, -0.0001184300000000 ] - [ -0.0003519900000000, -0.0002570200000000, -0.0002018800000000 ] - [ 0.0000009800000000, -0.0002644800000000, -0.0001485500000000 ] - [ -0.0000602500000000, -0.0001945700000000, 0.0001786200000000 ] - [ -0.0004002000000000, -0.0004076400000000, 0.0001645200000000 ] - [ 0.0038263100000000, 0.0027435500000000, 0.0013047300000000 ] - [ 0.0002313500000000, 0.0001916100000000, -0.0001003700000000 ] - [ 0.0038204900000000, 0.0000000000000000, -0.0027875700000000 ] - [ 0.0000035400000000, 0.0000000000000000, -0.0003334700000000 ] - [ 0.0001125600000000, -0.0001713600000000, -0.0000485900000000 ] - [ 0.0001475700000000, -0.0000818000000000, 0.0000423300000000 ] - [ -0.0000841600000000, -0.0001487600000000, -0.0000757000000000 ] - [ -0.0000126400000000, -0.0002266700000000, -0.0000203300000000 ] - [ -0.0002983300000000, -0.0001127700000000, 0.0000736800000000 ] - [ -0.0006119000000000, -0.0000584800000000, -0.0000668000000000 ] - [ 0.0038263100000000, -0.0027435500000000, 0.0013047300000000 ] - [ 0.0002313500000000, -0.0001916100000000, -0.0001003700000000 ] - [ -0.0000126400000000, 0.0002266700000000, -0.0000203300000000 ] - [ -0.0000841600000000, 0.0001487600000000, -0.0000757000000000 ] - [ 0.0001125600000000, 0.0001713600000000, -0.0000485900000000 ] - [ 0.0001475700000000, 0.0000818000000000, 0.0000423300000000 ] - [ -0.0003519900000000, 0.0002570200000000, -0.0002018800000000 ] - [ 0.0000009800000000, 0.0002644800000000, -0.0001485500000000 ] - [ -0.0004002000000000, 0.0004076400000000, 0.0001645200000000 ] - [ -0.0000602500000000, 0.0001945700000000, 0.0001786200000000 ] - [ 0.0002756300000000, -0.0007629600000000, 0.0004747600000000 ] - [ -0.0000234400000000, -0.0001654500000000, 0.0001461700000000 ] - [ 0.0001645200000000, -0.0002002200000000, -0.0001184300000000 ] - [ 0.0018220100000000, -0.0031495000000000, 0.0009630400000000 ] - [ 0.0001314200000000, 0.0001283500000000, -0.0002636400000000 ] - [ 0.0001314200000000, -0.0001283500000000, -0.0002636400000000 ] - [ 0.0001634300000000, 0.0000000000000000, 0.0005510500000000 ] - [ -0.0000330800000000, 0.0000000000000000, 0.0002945900000000 ] - [ -0.0000740800000000, -0.0001441800000000, 0.0002596100000000 ] - [ -0.0000740800000000, 0.0001441800000000, 0.0002596100000000 ] - [ 0.0002756300000000, 0.0007629600000000, 0.0004747600000000 ] - [ -0.0000234400000000, 0.0001654500000000, 0.0001461700000000 ] - [ -0.0295712800000000, 0.0000000000000000, 0.0117096100000000 ] - [ -0.0002316700000000, 0.0000000000000000, -0.0000141100000000 ] - [ 0.0002344900000000, -0.0001611400000000, -0.0001220000000000 ] - [ 0.0002344900000000, 0.0001611400000000, -0.0001220000000000 ] - [ 0.0007892000000000, 0.0000000000000000, 0.0000475000000000 ] - [ -0.0000828500000000, 0.0000000000000000, -0.0000123500000000 ] - [ 0.0000557500000000, 0.0000921000000000, -0.0000496200000000 ] - [ 0.0000557500000000, -0.0000921000000000, -0.0000496200000000 ] - [ -0.0002108900000000, 0.0007179900000000, 0.0004004000000000 ] - [ -0.0003789200000000, -0.0000966100000000, -0.0001480100000000 ] - [ 0.0008336500000000, 0.0005554700000000, 0.0006166800000000 ] - [ 0.0002912300000000, -0.0003569400000000, 0.0000863000000000 ] - [ 0.0000209600000000, 0.0002468500000000, -0.0001759700000000 ] - [ -0.0003058400000000, 0.0000970100000000, 0.0001522700000000 ] - [ 0.0002628900000000, -0.0000088100000000, -0.0000045400000000 ] - [ 0.0008089800000000, 0.0006452500000000, -0.0008275700000000 ] - [ 0.0002912300000000, 0.0003569400000000, 0.0000863000000000 ] - [ 0.0008336500000000, -0.0005554700000000, 0.0006166800000000 ] - [ -0.0002108900000000, -0.0007179900000000, 0.0004004000000000 ] - [ -0.0003789200000000, 0.0000966100000000, -0.0001480100000000 ] - [ 0.0008089800000000, -0.0006452500000000, -0.0008275700000000 ] - [ 0.0002628900000000, 0.0000088100000000, -0.0000045400000000 ] - [ 0.0000209600000000, -0.0002468500000000, -0.0001759700000000 ] - [ -0.0003058400000000, -0.0000970100000000, 0.0001522700000000 ] - [ 0.0016184000000000, 0.0000000000000000, -0.0029059100000000 ] - [ 0.0000083700000000, 0.0000000000000000, 0.0001338800000000 ] - [ -0.0003180400000000, -0.0000639200000000, -0.0001691100000000 ] - [ -0.0003180400000000, 0.0000639200000000, -0.0001691100000000 ] - [ 0.0002362100000000, 0.0000000000000000, -0.0007585200000000 ] - [ -0.0000167100000000, 0.0000000000000000, -0.0001298700000000 ] - [ 0.0001912200000000, 0.0000074800000000, 0.0002587200000000 ] - [ 0.0001912200000000, -0.0000074800000000, 0.0002587200000000 ] - [ 0.0032815200000000, 0.0000000000000000, 0.0017368700000000 ] - [ -0.0000929000000000, 0.0000000000000000, -0.0001847900000000 ] - [ 0.0000018600000000, 0.0000752600000000, 0.0002216100000000 ] - [ 0.0000018600000000, -0.0000752600000000, 0.0002216100000000 ] - [ 0.0020607800000000, 0.0000000000000000, -0.0001485900000000 ] - [ 0.0000047800000000, 0.0000000000000000, 0.0002387800000000 ] - [ 0.0001439500000000, -0.0001483300000000, -0.0000367800000000 ] - [ 0.0001439500000000, 0.0001483300000000, -0.0000367800000000 ] - [ 0.0011970800000000, 0.0000000000000000, 0.0003840600000000 ] - [ 0.0000257700000000, 0.0000000000000000, 0.0002287000000000 ] - [ 0.0001224000000000, -0.0003242500000000, -0.0002852300000000 ] - [ 0.0001224000000000, 0.0003242500000000, -0.0002852300000000 ] - [ -0.0017701200000000, 0.0000000000000000, -0.0014548900000000 ] - [ 0.0000139000000000, 0.0000000000000000, -0.0002393100000000 ] - [ 0.0000070900000000, 0.0001134600000000, 0.0004046300000000 ] - [ 0.0000070900000000, -0.0001134600000000, 0.0004046300000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008347500000000, 0.0000000000000000, -0.0000272500000000 ] - [ -0.0004078100000000, 0.0000000000000000, 0.0001327000000000 ] - [ 0.0002636300000000, 0.0002960000000000, 0.0002621600000000 ] - [ 0.0002636300000000, -0.0002960000000000, 0.0002621600000000 ] - [ 0.0003100700000000, -0.0001291500000000, 0.0003190200000000 ] - [ 0.0003100700000000, 0.0001291500000000, 0.0003190200000000 ] - [ 0.0006851800000000, 0.0000000000000000, -0.0007985300000000 ] - [ -0.0003882000000000, 0.0000000000000000, -0.0001392900000000 ] - [ 0.0006345300000000, -0.0003749000000000, 0.0000694400000000 ] - [ 0.0006345300000000, 0.0003749000000000, 0.0000694400000000 ] - [ 0.0000964600000000, 0.0000000000000000, -0.0003663100000000 ] - [ -0.0002333900000000, 0.0000000000000000, -0.0001824700000000 ] - [ -0.0000462200000000, 0.0002953500000000, -0.0003077900000000 ] - [ -0.0000462200000000, -0.0002953500000000, -0.0003077900000000 ] - [ -0.0063993400000000, 0.0000000000000000, 0.0127180400000000 ] - [ -0.0002326800000000, 0.0000000000000000, 0.0001851600000000 ] - [ 0.0002779600000000, 0.0002214500000000, 0.0002055500000000 ] - [ -0.0000350500000000, 0.0001652800000000, 0.0000650900000000 ] - [ -0.0017490200000000, -0.0027194800000000, -0.0012302400000000 ] - [ -0.0001130600000000, 0.0002185600000000, -0.0001520100000000 ] - [ 0.0003033800000000, -0.0001584000000000, -0.0000678900000000 ] - [ -0.0000529700000000, -0.0001538600000000, -0.0001214600000000 ] - [ 0.0001130100000000, -0.0002234000000000, 0.0000915900000000 ] - [ 0.0004551400000000, -0.0000128500000000, 0.0001061900000000 ] - [ -0.0034174200000000, -0.0023628500000000, -0.0013853500000000 ] - [ 0.0001033100000000, 0.0000866500000000, -0.0000384800000000 ] - [ -0.0037911200000000, 0.0000000000000000, 0.0020315300000000 ] - [ -0.0000521600000000, 0.0000000000000000, -0.0002810800000000 ] - [ 0.0002149100000000, -0.0001073000000000, 0.0001884700000000 ] - [ 0.0001853000000000, -0.0001962600000000, 0.0000973400000000 ] - [ -0.0002491000000000, -0.0001297600000000, -0.0000629500000000 ] - [ -0.0003155100000000, -0.0000442300000000, -0.0001131300000000 ] - [ -0.0000350500000000, -0.0001652800000000, 0.0000650900000000 ] - [ 0.0002779600000000, -0.0002214500000000, 0.0002055500000000 ] - [ -0.0034174200000000, 0.0023628500000000, -0.0013853500000000 ] - [ 0.0001033100000000, -0.0000866500000000, -0.0000384800000000 ] - [ -0.0003155100000000, 0.0000442300000000, -0.0001131300000000 ] - [ -0.0002491000000000, 0.0001297600000000, -0.0000629500000000 ] - [ 0.0002149100000000, 0.0001073000000000, 0.0001884700000000 ] - [ 0.0001853000000000, 0.0001962600000000, 0.0000973400000000 ] - [ 0.0003033800000000, 0.0001584000000000, -0.0000678900000000 ] - [ -0.0000529700000000, 0.0001538600000000, -0.0001214600000000 ] - [ 0.0004551400000000, 0.0000128500000000, 0.0001061900000000 ] - [ 0.0001130100000000, 0.0002234000000000, 0.0000915900000000 ] - [ -0.0003324400000000, 0.0003423100000000, -0.0002054400000000 ] - [ -0.0000285300000000, -0.0002523900000000, 0.0001233000000000 ] - [ -0.0001130600000000, -0.0002185600000000, -0.0001520100000000 ] - [ -0.0017490200000000, 0.0027194800000000, -0.0012302400000000 ] - [ -0.0000823800000000, -0.0001294400000000, -0.0003503900000000 ] - [ -0.0000823800000000, 0.0001294400000000, -0.0003503900000000 ] - [ -0.0003814300000000, 0.0000000000000000, 0.0000246500000000 ] - [ -0.0000160900000000, 0.0000000000000000, 0.0003193700000000 ] - [ 0.0001234000000000, 0.0001446800000000, 0.0003547100000000 ] - [ 0.0001234000000000, -0.0001446800000000, 0.0003547100000000 ] - [ -0.0003324400000000, -0.0003423100000000, -0.0002054400000000 ] - [ -0.0000285300000000, 0.0002523900000000, 0.0001233000000000 ] - [ 0.0291852500000000, 0.0000000000000000, -0.0116494300000000 ] - [ 0.0000304600000000, 0.0000000000000000, 0.0000415200000000 ] - [ -0.0000340400000000, 0.0001610800000000, 0.0001469700000000 ] - [ -0.0000340400000000, -0.0001610800000000, 0.0001469700000000 ] - [ -0.0009855800000000, 0.0000000000000000, -0.0000754400000000 ] - [ -0.0001187500000000, 0.0000000000000000, -0.0000140900000000 ] - [ 0.0001468600000000, -0.0000921600000000, 0.0000234600000000 ] - [ 0.0001468600000000, 0.0000921600000000, 0.0000234600000000 ] - [ -0.0004608800000000, -0.0009250300000000, -0.0006604200000000 ] - [ -0.0002897800000000, -0.0001143700000000, -0.0001056500000000 ] - [ -0.0001653000000000, -0.0007710000000000, -0.0003669700000000 ] - [ 0.0003784100000000, 0.0001471600000000, 0.0001673900000000 ] - [ -0.0006895000000000, -0.0000370600000000, 0.0004311000000000 ] - [ -0.0003627700000000, 0.0001141500000000, 0.0001008200000000 ] - [ 0.0004058500000000, 0.0002193600000000, -0.0002488600000000 ] - [ -0.0001427400000000, -0.0004346100000000, 0.0005754200000000 ] - [ 0.0003784100000000, -0.0001471600000000, 0.0001673900000000 ] - [ -0.0001653000000000, 0.0007710000000000, -0.0003669700000000 ] - [ -0.0004608800000000, 0.0009250300000000, -0.0006604200000000 ] - [ -0.0002897800000000, 0.0001143700000000, -0.0001056500000000 ] - [ -0.0001427400000000, 0.0004346100000000, 0.0005754200000000 ] - [ 0.0004058500000000, -0.0002193600000000, -0.0002488600000000 ] - [ -0.0006895000000000, 0.0000370600000000, 0.0004311000000000 ] - [ -0.0003627700000000, -0.0001141500000000, 0.0001008200000000 ] - [ -0.0016289500000000, 0.0000000000000000, 0.0032114600000000 ] - [ -0.0000232000000000, 0.0000000000000000, 0.0001718000000000 ] - [ 0.0003321600000000, 0.0000689200000000, -0.0001365200000000 ] - [ 0.0003321600000000, -0.0000689200000000, -0.0001365200000000 ] - [ -0.0002425700000000, 0.0000000000000000, 0.0004500400000000 ] - [ 0.0000015400000000, 0.0000000000000000, -0.0001755900000000 ] - [ -0.0001772000000000, -0.0000081000000000, 0.0000450800000000 ] - [ -0.0001772000000000, 0.0000081000000000, 0.0000450800000000 ] - [ -0.0033425100000000, 0.0000000000000000, -0.0022496800000000 ] - [ 0.0000203900000000, 0.0000000000000000, -0.0002600700000000 ] - [ 0.0000714300000000, -0.0000732800000000, 0.0002216000000000 ] - [ 0.0000714300000000, 0.0000732800000000, 0.0002216000000000 ] - [ -0.0021254900000000, 0.0000000000000000, 0.0005895900000000 ] - [ -0.0000776200000000, 0.0000000000000000, 0.0002049000000000 ] - [ -0.0000712900000000, 0.0001474800000000, -0.0004072000000000 ] - [ -0.0000712900000000, -0.0001474800000000, -0.0004072000000000 ] - [ -0.0011927600000000, 0.0000000000000000, 0.0000932400000000 ] - [ -0.0000166000000000, 0.0000000000000000, 0.0002492400000000 ] - [ -0.0001314400000000, 0.0003233600000000, -0.0001925800000000 ] - [ -0.0001314400000000, -0.0003233600000000, -0.0001925800000000 ] - [ 0.0017619300000000, 0.0000000000000000, 0.0010010700000000 ] - [ -0.0000044700000000, 0.0000000000000000, -0.0002389300000000 ] - [ -0.0000156100000000, -0.0001132800000000, 0.0000755500000000 ] - [ -0.0000156100000000, 0.0001132800000000, 0.0000755500000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004185600000000, 0.0010624800000000, 0.0001558400000000 ] - [ -0.0004162800000000, -0.0001780500000000, 0.0001506100000000 ] - [ 0.0006160200000000, -0.0003073000000000, -0.0004030300000000 ] - [ 0.0002171100000000, -0.0003076700000000, 0.0001029700000000 ] - [ 0.0007990800000000, -0.0001564100000000, -0.0002126100000000 ] - [ 0.0000309400000000, -0.0001557600000000, 0.0005164900000000 ] - [ -0.0004185300000000, -0.0002852100000000, -0.0001460600000000 ] - [ -0.0004162200000000, -0.0000868400000000, -0.0001506300000000 ] - [ 0.0004447500000000, -0.0004383900000000, 0.0002749100000000 ] - [ -0.0000055100000000, -0.0004326600000000, 0.0000801200000000 ] - [ -0.0002196000000000, -0.0000086800000000, -0.0001790200000000 ] - [ -0.0002186800000000, -0.0001533900000000, -0.0001791200000000 ] - [ -0.0002624800000000, -0.0002603700000000, -0.0000559300000000 ] - [ 0.0007020800000000, -0.0002605300000000, -0.0003032900000000 ] - [ -0.0001927300000000, 0.0031674200000000, 0.0001038000000000 ] - [ -0.0002184200000000, -0.0001911500000000, 0.0001789800000000 ] - [ -0.0002181600000000, 0.0005544300000000, 0.0003571500000000 ] - [ -0.0001647300000000, -0.0002365200000000, -0.0000338000000000 ] - [ 0.0030272000000000, 0.0115190900000000, 0.0045223700000000 ] - [ 0.0001046900000000, -0.0002839800000000, 0.0000540600000000 ] - [ 0.0003832900000000, 0.0000199600000000, -0.0001102400000000 ] - [ -0.0000427100000000, -0.0004993900000000, -0.0001371700000000 ] - [ 0.0000355000000000, -0.0004944900000000, 0.0000899100000000 ] - [ 0.0000734700000000, 0.0001966200000000, 0.0001217200000000 ] - [ 0.0025075900000000, 0.0042609800000000, 0.0011386900000000 ] - [ 0.0003164600000000, -0.0003357100000000, 0.0000059400000000 ] - [ -0.0000285800000000, 0.0009279000000000, -0.0003129800000000 ] - [ -0.0000249000000000, -0.0002670400000000, -0.0003073900000000 ] - [ -0.0000226500000000, 0.0001216700000000, -0.0001606400000000 ] - [ 0.0001962900000000, -0.0004535400000000, 0.0001435700000000 ] - [ -0.0001937800000000, -0.0005168500000000, -0.0001522000000000 ] - [ -0.0003896000000000, -0.0002101500000000, -0.0003321800000000 ] - [ -0.0001706200000000, -0.0005150500000000, 0.0001724500000000 ] - [ -0.0001195200000000, 0.0002792700000000, -0.0002191900000000 ] - [ -0.0020548000000000, 0.0038924400000000, -0.0012150800000000 ] - [ 0.0000180400000000, -0.0006144300000000, -0.0001450500000000 ] - [ 0.0000514000000000, 0.0000698800000000, 0.0001966700000000 ] - [ -0.0001424900000000, -0.0002378800000000, 0.0000137400000000 ] - [ 0.0003592600000000, 0.0003996800000000, 0.0003003400000000 ] - [ 0.0001392900000000, -0.0001757300000000, -0.0000038800000000 ] - [ -0.0004347200000000, 0.0004378800000000, -0.0001583300000000 ] - [ -0.0000099200000000, -0.0000826700000000, -0.0001316700000000 ] - [ -0.0000192700000000, 0.0006143000000000, 0.0001487300000000 ] - [ 0.0000173500000000, -0.0000769800000000, 0.0001796100000000 ] - [ -0.0004136200000000, -0.0001201400000000, 0.0002360200000000 ] - [ -0.0000362000000000, -0.0004775300000000, 0.0001203400000000 ] - [ -0.0000523500000000, -0.0006995100000000, -0.0003224900000000 ] - [ -0.0030853700000000, 0.0114434000000000, -0.0050180000000000 ] - [ -0.0000296700000000, -0.0002757600000000, -0.0001260200000000 ] - [ 0.0000789100000000, -0.0002739900000000, -0.0004898100000000 ] - [ -0.0000220700000000, 0.0022407300000000, 0.0003076700000000 ] - [ -0.0000246000000000, -0.0003341000000000, 0.0003075100000000 ] - [ 0.0000768100000000, 0.0000850100000000, 0.0003357500000000 ] - [ -0.0000262800000000, 0.0000859300000000, 0.0002784900000000 ] - [ 0.0003624000000000, 0.0002967600000000, 0.0000383500000000 ] - [ -0.0000158300000000, -0.0000603500000000, 0.0001481000000000 ] - [ -0.0001529200000000, -0.0396110900000000, 0.0002563600000000 ] - [ -0.0001007000000000, 0.0006840300000000, 0.0000136700000000 ] - [ -0.0000602400000000, 0.0003209600000000, 0.0000015300000000 ] - [ 0.0002619100000000, 0.0003205800000000, 0.0000262300000000 ] - [ -0.0001001900000000, -0.0005819100000000, -0.0000111700000000 ] - [ -0.0001008400000000, 0.0002995500000000, -0.0000134000000000 ] - [ 0.0001929000000000, 0.0000779600000000, -0.0000089600000000 ] - [ 0.0000086100000000, 0.0000777000000000, -0.0000192500000000 ] - [ -0.0005138200000000, -0.0004566600000000, 0.0015425100000000 ] - [ -0.0002923700000000, 0.0001544500000000, -0.0002462200000000 ] - [ 0.0011044500000000, 0.0000568100000000, 0.0005371400000000 ] - [ 0.0002561600000000, 0.0002977800000000, 0.0000572100000000 ] - [ -0.0003884500000000, -0.0001306700000000, 0.0001641100000000 ] - [ -0.0003486500000000, 0.0003534900000000, 0.0001635000000000 ] - [ 0.0003771200000000, 0.0002847700000000, -0.0001444900000000 ] - [ 0.0012413900000000, 0.0003666200000000, -0.0008529800000000 ] - [ 0.0004120400000000, 0.0005090800000000, 0.0001961300000000 ] - [ -0.0004352100000000, 0.0002663200000000, -0.0002844100000000 ] - [ -0.0001500100000000, -0.0002506000000000, -0.0018068900000000 ] - [ -0.0003761400000000, 0.0003649300000000, -0.0000070100000000 ] - [ -0.0005788700000000, 0.0001625300000000, 0.0006078100000000 ] - [ 0.0002925300000000, 0.0000716200000000, -0.0001106300000000 ] - [ -0.0002799600000000, -0.0003426500000000, 0.0000867500000000 ] - [ -0.0003202200000000, 0.0001425000000000, 0.0000896600000000 ] - [ -0.0000030800000000, -0.0003421300000000, 0.0001417800000000 ] - [ -0.0000075500000000, 0.0002319900000000, 0.0001526700000000 ] - [ -0.0001021300000000, 0.0014469400000000, -0.0003625900000000 ] - [ 0.0001189500000000, 0.0014489000000000, 0.0000587500000000 ] - [ -0.0000045800000000, -0.0004007500000000, -0.0001512600000000 ] - [ -0.0000074800000000, 0.0002971700000000, -0.0001526000000000 ] - [ -0.0000147100000000, 0.0001283900000000, 0.0002478000000000 ] - [ 0.0000282900000000, 0.0001274500000000, 0.0000562000000000 ] - [ -0.0000158400000000, 0.0003616200000000, -0.0002060500000000 ] - [ -0.0000363900000000, 0.0004653800000000, -0.0002221800000000 ] - [ 0.0000642300000000, 0.0002198500000000, 0.0000144600000000 ] - [ 0.0000089900000000, 0.0002186900000000, 0.0004298200000000 ] - [ -0.0000359300000000, -0.0007720600000000, 0.0002198300000000 ] - [ -0.0000364000000000, 0.0003778400000000, 0.0002219100000000 ] - [ -0.0000054500000000, 0.0002970700000000, -0.0003893000000000 ] - [ 0.0000782700000000, 0.0002961500000000, -0.0000560300000000 ] - [ 0.0000073200000000, -0.0004873400000000, 0.0002400800000000 ] - [ 0.0000045900000000, 0.0003459400000000, 0.0002390600000000 ] - [ -0.0001964200000000, 0.0003535400000000, -0.0002457500000000 ] - [ 0.0001877200000000, 0.0003543400000000, -0.0002315900000000 ] - [ -0.0000051900000000, -0.0003540900000000, -0.0002546300000000 ] - [ 0.0000047000000000, 0.0002284700000000, -0.0002389500000000 ] - [ 0.0000176600000000, 0.0002530900000000, 0.0009375000000000 ] - [ -0.0000265800000000, 0.0002537800000000, -0.0004612200000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014257100000000, 0.0000000000000000, -0.0014660600000000 ] - [ -0.0004173300000000, 0.0000000000000000, 0.0001193400000000 ] - [ 0.0003923400000000, -0.0000401300000000, -0.0000808500000000 ] - [ 0.0003923400000000, 0.0000401300000000, -0.0000808500000000 ] - [ 0.0003602400000000, -0.0003385800000000, 0.0005554400000000 ] - [ 0.0003602400000000, 0.0003385800000000, 0.0005554400000000 ] - [ -0.0003381300000000, 0.0000000000000000, -0.0015598500000000 ] - [ -0.0004332000000000, 0.0000000000000000, -0.0001278200000000 ] - [ 0.0005030400000000, -0.0005817300000000, -0.0002514800000000 ] - [ 0.0005030400000000, 0.0005817300000000, -0.0002514800000000 ] - [ -0.0001961000000000, 0.0000000000000000, -0.0002629300000000 ] - [ -0.0002078900000000, 0.0000000000000000, -0.0002168100000000 ] - [ 0.0003624200000000, -0.0000567600000000, -0.0001549500000000 ] - [ 0.0003624200000000, 0.0000567600000000, -0.0001549500000000 ] - [ -0.0127809100000000, 0.0000000000000000, 0.0399974900000000 ] - [ -0.0002274100000000, 0.0000000000000000, 0.0001954200000000 ] - [ -0.0001925000000000, 0.0004494000000000, 0.0002428600000000 ] - [ -0.0002226300000000, 0.0001280400000000, 0.0000781100000000 ] - [ 0.0013533400000000, 0.0063622700000000, 0.0030964700000000 ] - [ 0.0000078500000000, 0.0001908500000000, -0.0000362800000000 ] - [ -0.0007167000000000, 0.0000011800000000, -0.0003611900000000 ] - [ -0.0000125300000000, -0.0002138000000000, -0.0001521000000000 ] - [ 0.0000360100000000, -0.0002208300000000, 0.0001967500000000 ] - [ 0.0002174800000000, -0.0003082100000000, 0.0003574200000000 ] - [ 0.0017886500000000, 0.0015560200000000, 0.0023969400000000 ] - [ 0.0001762700000000, 0.0001451500000000, -0.0000419600000000 ] - [ -0.0040094900000000, 0.0000000000000000, 0.0037164700000000 ] - [ -0.0000189800000000, 0.0000000000000000, -0.0003237800000000 ] - [ -0.0002919200000000, -0.0003773100000000, 0.0000053800000000 ] - [ 0.0001485500000000, -0.0001101400000000, 0.0000208900000000 ] - [ -0.0001300300000000, -0.0001443000000000, -0.0001500500000000 ] - [ 0.0001246300000000, 0.0004192400000000, -0.0010739900000000 ] - [ -0.0002226300000000, -0.0001280400000000, 0.0000781100000000 ] - [ -0.0001925000000000, -0.0004494000000000, 0.0002428600000000 ] - [ 0.0017886500000000, -0.0015560200000000, 0.0023969400000000 ] - [ 0.0001762700000000, -0.0001451500000000, -0.0000419600000000 ] - [ 0.0001246300000000, -0.0004192400000000, -0.0010739900000000 ] - [ -0.0001300300000000, 0.0001443000000000, -0.0001500500000000 ] - [ -0.0002919200000000, 0.0003773100000000, 0.0000053800000000 ] - [ 0.0001485500000000, 0.0001101400000000, 0.0000208900000000 ] - [ -0.0007167000000000, -0.0000011800000000, -0.0003611900000000 ] - [ -0.0000125300000000, 0.0002138000000000, -0.0001521000000000 ] - [ 0.0002174800000000, 0.0003082100000000, 0.0003574200000000 ] - [ 0.0000360100000000, 0.0002208300000000, 0.0001967500000000 ] - [ 0.0002478800000000, -0.0007934800000000, -0.0006369000000000 ] - [ -0.0000269000000000, -0.0002004500000000, 0.0001500900000000 ] - [ 0.0000078500000000, -0.0001908500000000, -0.0000362800000000 ] - [ 0.0013533400000000, -0.0063622700000000, 0.0030964700000000 ] - [ 0.0000464600000000, 0.0006871900000000, -0.0002446100000000 ] - [ 0.0000464600000000, -0.0006871900000000, -0.0002446100000000 ] - [ -0.0000649000000000, 0.0000000000000000, 0.0011744300000000 ] - [ -0.0000407000000000, 0.0000000000000000, 0.0003272900000000 ] - [ -0.0000090400000000, -0.0000006200000000, 0.0002803600000000 ] - [ -0.0000090400000000, 0.0000006200000000, 0.0002803600000000 ] - [ 0.0002478800000000, 0.0007934800000000, -0.0006369000000000 ] - [ -0.0000269000000000, 0.0002004500000000, 0.0001500900000000 ] - [ 0.0118694700000000, 0.0000000000000000, -0.0693813400000000 ] - [ -0.0001287400000000, 0.0000000000000000, -0.0000457800000000 ] - [ 0.0002362100000000, 0.0000114100000000, 0.0004777900000000 ] - [ 0.0002362100000000, -0.0000114100000000, 0.0004777900000000 ] - [ -0.0001625500000000, 0.0000000000000000, -0.0000855700000000 ] - [ -0.0001019500000000, 0.0000000000000000, -0.0000014300000000 ] - [ 0.0000640600000000, 0.0000044800000000, 0.0000709900000000 ] - [ 0.0000640600000000, -0.0000044800000000, 0.0000709900000000 ] - [ -0.0003668800000000, 0.0013350600000000, 0.0041844400000000 ] - [ -0.0003277900000000, -0.0001703100000000, -0.0001025400000000 ] - [ 0.0003577800000000, -0.0001336600000000, -0.0000614200000000 ] - [ 0.0003577000000000, -0.0001386900000000, 0.0001177400000000 ] - [ -0.0001677000000000, 0.0001908500000000, 0.0004764200000000 ] - [ -0.0003188600000000, 0.0001310600000000, 0.0001546500000000 ] - [ 0.0003626700000000, 0.0003490100000000, -0.0001348000000000 ] - [ -0.0003862000000000, -0.0005817200000000, 0.0003239000000000 ] - [ 0.0003577000000000, 0.0001386900000000, 0.0001177400000000 ] - [ 0.0003577800000000, 0.0001336600000000, -0.0000614200000000 ] - [ -0.0003668800000000, -0.0013350600000000, 0.0041844400000000 ] - [ -0.0003277900000000, 0.0001703100000000, -0.0001025400000000 ] - [ -0.0003862000000000, 0.0005817200000000, 0.0003239000000000 ] - [ 0.0003626700000000, -0.0003490100000000, -0.0001348000000000 ] - [ -0.0001677000000000, -0.0001908500000000, 0.0004764200000000 ] - [ -0.0003188600000000, -0.0001310600000000, 0.0001546500000000 ] - [ -0.0020155700000000, 0.0000000000000000, 0.0024549200000000 ] - [ -0.0000113100000000, 0.0000000000000000, 0.0001224400000000 ] - [ 0.0000499200000000, -0.0001210400000000, -0.0004731400000000 ] - [ 0.0000499200000000, 0.0001210400000000, -0.0004731400000000 ] - [ 0.0003139700000000, 0.0000000000000000, 0.0006326200000000 ] - [ -0.0000208000000000, 0.0000000000000000, -0.0001110000000000 ] - [ -0.0000870100000000, 0.0001226300000000, 0.0002281700000000 ] - [ -0.0000870100000000, -0.0001226300000000, 0.0002281700000000 ] - [ -0.0006346700000000, 0.0000000000000000, -0.0005978600000000 ] - [ 0.0000060500000000, 0.0000000000000000, -0.0002265900000000 ] - [ -0.0000547200000000, -0.0000504500000000, 0.0002785400000000 ] - [ -0.0000547200000000, 0.0000504500000000, 0.0002785400000000 ] - [ 0.0001071700000000, 0.0000000000000000, 0.0001020200000000 ] - [ -0.0000179700000000, 0.0000000000000000, 0.0002114700000000 ] - [ 0.0001541200000000, -0.0001433700000000, -0.0003539100000000 ] - [ 0.0001541200000000, 0.0001433700000000, -0.0003539100000000 ] - [ -0.0005740700000000, 0.0000000000000000, 0.0002171500000000 ] - [ 0.0000287100000000, 0.0000000000000000, 0.0002394400000000 ] - [ 0.0001134500000000, -0.0002539300000000, -0.0003066200000000 ] - [ 0.0001134500000000, 0.0002539300000000, -0.0003066200000000 ] - [ 0.0003431400000000, 0.0000000000000000, 0.0061556900000000 ] - [ -0.0000025900000000, 0.0000000000000000, -0.0002153800000000 ] - [ 0.0000058600000000, 0.0000262600000000, 0.0004014400000000 ] - [ 0.0000058600000000, -0.0000262600000000, 0.0004014400000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022745900000000, 0.0000000000000000, 0.0017568600000000 ] - [ -0.0004150600000000, 0.0000000000000000, 0.0001815700000000 ] - [ 0.0004409700000000, 0.0000388300000000, -0.0002225100000000 ] - [ 0.0004409700000000, -0.0000388300000000, -0.0002225100000000 ] - [ 0.0004722600000000, 0.0003377200000000, -0.0002555500000000 ] - [ 0.0004722600000000, -0.0003377200000000, -0.0002555500000000 ] - [ -0.0004928000000000, 0.0000000000000000, 0.0012573800000000 ] - [ -0.0003991200000000, 0.0000000000000000, -0.0001727000000000 ] - [ -0.0000651200000000, 0.0005791200000000, 0.0006071900000000 ] - [ -0.0000651200000000, -0.0005791200000000, 0.0006071900000000 ] - [ -0.0002413800000000, 0.0000000000000000, -0.0000998200000000 ] - [ -0.0002293000000000, 0.0000000000000000, -0.0001422900000000 ] - [ 0.0000743900000000, 0.0000557500000000, -0.0002018800000000 ] - [ 0.0000743900000000, -0.0000557500000000, -0.0002018800000000 ] - [ 0.0116976500000000, 0.0000000000000000, -0.0380013900000000 ] - [ -0.0002093400000000, 0.0000000000000000, 0.0001637900000000 ] - [ -0.0001412000000000, -0.0001704800000000, -0.0000996700000000 ] - [ -0.0001115500000000, 0.0001508400000000, 0.0000620900000000 ] - [ -0.0013241000000000, -0.0060321600000000, -0.0033706300000000 ] - [ 0.0000450500000000, 0.0002274100000000, -0.0002341900000000 ] - [ 0.0006599800000000, -0.0004198400000000, 0.0000914700000000 ] - [ -0.0000405700000000, -0.0002044900000000, -0.0001164800000000 ] - [ 0.0000171300000000, -0.0001971900000000, 0.0000722100000000 ] - [ -0.0001660600000000, -0.0001074800000000, -0.0000894700000000 ] - [ -0.0014305600000000, -0.0012500000000000, -0.0025252300000000 ] - [ 0.0001584800000000, 0.0001331500000000, -0.0000975100000000 ] - [ 0.0041179700000000, 0.0000000000000000, -0.0044805900000000 ] - [ -0.0000300700000000, 0.0000000000000000, -0.0002910500000000 ] - [ 0.0006273600000000, 0.0000967900000000, 0.0001315300000000 ] - [ 0.0001858300000000, -0.0001684800000000, 0.0001184900000000 ] - [ -0.0002043500000000, -0.0001340100000000, 0.0000099000000000 ] - [ -0.0004618300000000, -0.0007021400000000, 0.0009244600000000 ] - [ -0.0001115500000000, -0.0001508400000000, 0.0000620900000000 ] - [ -0.0001412000000000, 0.0001704800000000, -0.0000996700000000 ] - [ -0.0014305600000000, 0.0012500000000000, -0.0025252300000000 ] - [ 0.0001584800000000, -0.0001331500000000, -0.0000975100000000 ] - [ -0.0004618300000000, 0.0007021400000000, 0.0009244600000000 ] - [ -0.0002043500000000, 0.0001340100000000, 0.0000099000000000 ] - [ 0.0006273600000000, -0.0000967900000000, 0.0001315300000000 ] - [ 0.0001858300000000, 0.0001684800000000, 0.0001184900000000 ] - [ 0.0006599800000000, 0.0004198400000000, 0.0000914700000000 ] - [ -0.0000405700000000, 0.0002044900000000, -0.0001164800000000 ] - [ -0.0001660600000000, 0.0001074800000000, -0.0000894700000000 ] - [ 0.0000171300000000, 0.0001971900000000, 0.0000722100000000 ] - [ -0.0002969600000000, 0.0003813800000000, 0.0009088800000000 ] - [ -0.0000256500000000, -0.0002177800000000, 0.0001196800000000 ] - [ 0.0000450500000000, -0.0002274100000000, -0.0002341900000000 ] - [ -0.0013241000000000, 0.0060321600000000, -0.0033706300000000 ] - [ 0.0000034000000000, -0.0006830600000000, -0.0003676200000000 ] - [ 0.0000034000000000, 0.0006830600000000, -0.0003676200000000 ] - [ 0.0000078600000000, 0.0000000000000000, -0.0005557800000000 ] - [ -0.0000089400000000, 0.0000000000000000, 0.0002872500000000 ] - [ 0.0000588300000000, 0.0000010400000000, 0.0003345000000000 ] - [ 0.0000588300000000, -0.0000010400000000, 0.0003345000000000 ] - [ -0.0002969600000000, -0.0003813800000000, 0.0009088800000000 ] - [ -0.0000256500000000, 0.0002177800000000, 0.0001196800000000 ] - [ -0.0115017600000000, 0.0000000000000000, 0.0679538200000000 ] - [ -0.0000731600000000, 0.0000000000000000, 0.0000739100000000 ] - [ -0.0000330700000000, -0.0000133000000000, -0.0004491400000000 ] - [ -0.0000330700000000, 0.0000133000000000, -0.0004491400000000 ] - [ -0.0000394100000000, 0.0000000000000000, 0.0000619300000000 ] - [ -0.0000996400000000, 0.0000000000000000, -0.0000248500000000 ] - [ 0.0001370100000000, -0.0000057300000000, -0.0000994800000000 ] - [ 0.0001370100000000, 0.0000057300000000, -0.0000994800000000 ] - [ -0.0002970500000000, -0.0015242900000000, -0.0044019000000000 ] - [ -0.0003409300000000, -0.0000412200000000, -0.0001511100000000 ] - [ 0.0003144000000000, -0.0000718900000000, 0.0003139200000000 ] - [ 0.0003109700000000, -0.0000739600000000, 0.0001358000000000 ] - [ -0.0005028400000000, 0.0000185400000000, -0.0002216000000000 ] - [ -0.0003499500000000, 0.0000801500000000, 0.0000982900000000 ] - [ 0.0003062200000000, -0.0001379400000000, -0.0001179100000000 ] - [ 0.0010517200000000, 0.0007877400000000, -0.0005716600000000 ] - [ 0.0003109700000000, 0.0000739600000000, 0.0001358000000000 ] - [ 0.0003144000000000, 0.0000718900000000, 0.0003139200000000 ] - [ -0.0002970500000000, 0.0015242900000000, -0.0044019000000000 ] - [ -0.0003409300000000, 0.0000412200000000, -0.0001511100000000 ] - [ 0.0010517200000000, -0.0007877400000000, -0.0005716600000000 ] - [ 0.0003062200000000, 0.0001379400000000, -0.0001179100000000 ] - [ -0.0005028400000000, -0.0000185400000000, -0.0002216000000000 ] - [ -0.0003499500000000, -0.0000801500000000, 0.0000982900000000 ] - [ 0.0019926000000000, 0.0000000000000000, -0.0021355100000000 ] - [ -0.0000037400000000, 0.0000000000000000, 0.0001824700000000 ] - [ -0.0000340400000000, 0.0001255600000000, 0.0001665900000000 ] - [ -0.0000340400000000, -0.0001255600000000, 0.0001665900000000 ] - [ -0.0003285600000000, 0.0000000000000000, -0.0009299700000000 ] - [ 0.0000053300000000, 0.0000000000000000, -0.0001944000000000 ] - [ 0.0001024900000000, -0.0001219800000000, 0.0000781200000000 ] - [ 0.0001024900000000, 0.0001219800000000, 0.0000781200000000 ] - [ 0.0005236600000000, 0.0000000000000000, 0.0000933400000000 ] - [ -0.0000788100000000, 0.0000000000000000, -0.0002182700000000 ] - [ 0.0001273400000000, 0.0000488700000000, 0.0001665000000000 ] - [ 0.0001273400000000, -0.0000488700000000, 0.0001665000000000 ] - [ -0.0001941400000000, 0.0000000000000000, 0.0003454800000000 ] - [ -0.0000548100000000, 0.0000000000000000, 0.0002323300000000 ] - [ -0.0000814800000000, 0.0001446500000000, -0.0000911200000000 ] - [ -0.0000814800000000, -0.0001446500000000, -0.0000911200000000 ] - [ 0.0005742600000000, 0.0000000000000000, 0.0002600200000000 ] - [ -0.0000195700000000, 0.0000000000000000, 0.0002382500000000 ] - [ -0.0001223700000000, 0.0002548000000000, -0.0001723100000000 ] - [ -0.0001223700000000, -0.0002548000000000, -0.0001723100000000 ] - [ -0.0003365400000000, 0.0000000000000000, -0.0067057300000000 ] - [ 0.0000118200000000, 0.0000000000000000, -0.0002627300000000 ] - [ -0.0000143700000000, -0.0000229400000000, 0.0000806800000000 ] - [ -0.0000143700000000, 0.0000229400000000, 0.0000806800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0034635800000000, -0.0008458500000000, 0.0008179200000000 ] - [ -0.0003627500000000, -0.0000418400000000, 0.0001065900000000 ] - [ 0.0003975900000000, -0.0000498400000000, -0.0001771400000000 ] - [ 0.0003388300000000, 0.0000407700000000, -0.0002411100000000 ] - [ 0.0003855100000000, 0.0000506700000000, 0.0000547200000000 ] - [ 0.0006183300000000, -0.0000785400000000, 0.0001122200000000 ] - [ -0.0013914100000000, -0.0001002900000000, 0.0003805600000000 ] - [ -0.0004353100000000, -0.0000250700000000, -0.0001575000000000 ] - [ 0.0001743600000000, 0.0000159100000000, 0.0002082300000000 ] - [ -0.0000659000000000, 0.0001673500000000, -0.0004571400000000 ] - [ -0.0008603900000000, -0.0004261600000000, 0.0001338300000000 ] - [ -0.0002181800000000, 0.0000129500000000, -0.0001305500000000 ] - [ 0.0003046600000000, -0.0000564100000000, -0.0001769000000000 ] - [ 0.0004014400000000, 0.0000447600000000, -0.0004787500000000 ] - [ 0.0084503100000000, 0.0125196500000000, 0.0076085800000000 ] - [ -0.0001856200000000, -0.0000026400000000, 0.0001750300000000 ] - [ -0.0004222800000000, -0.0001457100000000, 0.0001187000000000 ] - [ -0.0005225600000000, 0.0000701100000000, 0.0001088400000000 ] - [ 0.0001639900000000, -0.0000644500000000, -0.0001169800000000 ] - [ 0.0001306900000000, 0.0002136300000000, -0.0001007900000000 ] - [ 0.0001872100000000, -0.0000760400000000, 0.0000942000000000 ] - [ -0.0001141400000000, -0.0006128200000000, -0.0002002900000000 ] - [ -0.0000005000000000, -0.0002564000000000, 0.0001379500000000 ] - [ -0.0001801000000000, -0.0001465400000000, 0.0001723900000000 ] - [ 0.0048690900000000, 0.0009169200000000, -0.0055968200000000 ] - [ 0.0001679700000000, 0.0000768700000000, -0.0000742800000000 ] - [ 0.0002930100000000, -0.0000485100000000, -0.0006377200000000 ] - [ -0.0000149400000000, -0.0000353000000000, -0.0003223900000000 ] - [ -0.0000732500000000, -0.0003226700000000, 0.0000673400000000 ] - [ 0.0000277100000000, 0.0000216800000000, 0.0001292300000000 ] - [ -0.0001172100000000, -0.0001903900000000, -0.0000730500000000 ] - [ 0.0011533100000000, 0.0004572800000000, -0.0008563400000000 ] - [ -0.0002022300000000, -0.0002011900000000, 0.0000620600000000 ] - [ -0.0008163200000000, 0.0000876200000000, 0.0000836600000000 ] - [ 0.0002818300000000, -0.0001370100000000, -0.0000910900000000 ] - [ 0.0003097000000000, -0.0003276900000000, 0.0000258200000000 ] - [ 0.0003951800000000, -0.0000856700000000, 0.0000315500000000 ] - [ 0.0002081700000000, 0.0000213500000000, -0.0000997900000000 ] - [ -0.0001068100000000, 0.0002803100000000, 0.0001794600000000 ] - [ 0.0001322700000000, 0.0001077300000000, 0.0000587500000000 ] - [ 0.0138375400000000, 0.0014167700000000, 0.0071629200000000 ] - [ 0.0000029800000000, 0.0001116100000000, -0.0001060200000000 ] - [ -0.0000183600000000, 0.0002638700000000, 0.0001152500000000 ] - [ -0.0000728100000000, 0.0001307900000000, 0.0001704700000000 ] - [ 0.0002302100000000, -0.0006644000000000, 0.0001762600000000 ] - [ -0.0001000900000000, 0.0001218200000000, 0.0001720900000000 ] - [ 0.0000572900000000, -0.0002324400000000, -0.0001199700000000 ] - [ 0.0001541200000000, -0.0000684000000000, -0.0000400800000000 ] - [ 0.0000349500000000, -0.0000516200000000, -0.0003068600000000 ] - [ -0.0009387200000000, -0.0001011300000000, -0.0002147400000000 ] - [ -0.0002770200000000, 0.0000869600000000, -0.0000699900000000 ] - [ -0.0000306700000000, 0.0000103300000000, 0.0003057900000000 ] - [ 0.0000472100000000, 0.0000039300000000, 0.0003170800000000 ] - [ -0.0006816600000000, 0.0001206100000000, 0.0002333000000000 ] - [ 0.0213654500000000, -0.0008988000000000, -0.0061813800000000 ] - [ -0.0000131600000000, 0.0001952800000000, 0.0001378300000000 ] - [ 0.0000253100000000, -0.0001832700000000, -0.0000220100000000 ] - [ -0.0001456600000000, 0.0000425200000000, 0.0000205500000000 ] - [ 0.0000287400000000, 0.0000422800000000, -0.0000154500000000 ] - [ 0.0005783600000000, 0.0009146500000000, 0.0007362600000000 ] - [ 0.0002543700000000, 0.0000539800000000, -0.0001808100000000 ] - [ -0.0000724100000000, 0.0000144800000000, -0.0000287700000000 ] - [ 0.0000580800000000, 0.0000779100000000, 0.0000097800000000 ] - [ 0.0006028500000000, -0.0007713300000000, 0.0000082800000000 ] - [ -0.0598177500000000, -0.0136915000000000, -0.0036697800000000 ] - [ -0.0004220800000000, -0.0000593300000000, -0.0001039400000000 ] - [ 0.0003848900000000, -0.0000254800000000, 0.0001023400000000 ] - [ 0.0003846700000000, -0.0001832400000000, 0.0001807200000000 ] - [ 0.0001218400000000, 0.0000160900000000, 0.0001697400000000 ] - [ 0.0000865800000000, 0.0001313000000000, 0.0000941200000000 ] - [ 0.0003594700000000, 0.0000801700000000, -0.0001321200000000 ] - [ 0.0004430400000000, 0.0001274800000000, -0.0002801700000000 ] - [ 0.0003504800000000, 0.0001719300000000, 0.0001307900000000 ] - [ 0.0004321100000000, 0.0000328900000000, 0.0001934600000000 ] - [ -0.0019444100000000, -0.0003572200000000, 0.0000986700000000 ] - [ -0.0001770500000000, 0.0002382500000000, -0.0000733500000000 ] - [ 0.0002699500000000, -0.0001566400000000, 0.0000585900000000 ] - [ 0.0002702400000000, -0.0000778700000000, -0.0000139100000000 ] - [ 0.0014579900000000, -0.0000025400000000, -0.0006984200000000 ] - [ -0.0003578300000000, -0.0000476700000000, 0.0001550900000000 ] - [ 0.0026508500000000, 0.0019976400000000, 0.0005960300000000 ] - [ 0.0000159400000000, -0.0000652800000000, 0.0001782900000000 ] - [ -0.0000109600000000, 0.0000570400000000, -0.0001742400000000 ] - [ -0.0001527400000000, 0.0000107000000000, 0.0000399000000000 ] - [ 0.0005023400000000, -0.0010350400000000, 0.0016384000000000 ] - [ -0.0000147100000000, 0.0001400100000000, -0.0001263300000000 ] - [ 0.0000694300000000, 0.0000293900000000, 0.0001757400000000 ] - [ 0.0001619200000000, -0.0000594800000000, 0.0002620000000000 ] - [ 0.0003215700000000, 0.0005632700000000, -0.0003359500000000 ] - [ -0.0000531700000000, 0.0000179300000000, -0.0002043200000000 ] - [ -0.0000326400000000, 0.0000271900000000, 0.0002175400000000 ] - [ 0.0002296000000000, -0.0007832800000000, 0.0000460000000000 ] - [ 0.0002323600000000, -0.0003017400000000, 0.0005169200000000 ] - [ -0.0000105700000000, 0.0000554300000000, 0.0002300700000000 ] - [ -0.0000439000000000, 0.0001539000000000, -0.0002298800000000 ] - [ 0.0009899100000000, 0.0012392700000000, -0.0002336200000000 ] - [ 0.0021398300000000, -0.0007235300000000, 0.0000987200000000 ] - [ 0.0000375800000000, 0.0002307500000000, 0.0002172800000000 ] - [ 0.0000158000000000, 0.0000550800000000, -0.0001874300000000 ] - [ 0.0001141100000000, 0.0001451600000000, -0.0003292000000000 ] - [ -0.0007079000000000, 0.0005746300000000, -0.0019623200000000 ] - [ -0.0000118800000000, -0.0000250900000000, -0.0002574000000000 ] - [ -0.0000002000000000, 0.0000855700000000, 0.0002940700000000 ] - [ 0.0000235500000000, -0.0000511400000000, 0.0001591200000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0043274000000000, 0.0009695000000000, -0.0006197300000000 ] - [ -0.0004693700000000, 0.0000418000000000, 0.0001973600000000 ] - [ 0.0004346200000000, 0.0000501800000000, -0.0001234000000000 ] - [ 0.0004925700000000, -0.0000413200000000, -0.0000599300000000 ] - [ 0.0004474000000000, -0.0000509000000000, 0.0002461700000000 ] - [ 0.0002115100000000, 0.0000804800000000, 0.0001906800000000 ] - [ 0.0005622000000000, 0.0000988000000000, -0.0006888700000000 ] - [ -0.0003967500000000, 0.0000249300000000, -0.0001435400000000 ] - [ 0.0002632400000000, -0.0000157300000000, 0.0001508700000000 ] - [ 0.0005011200000000, -0.0001627300000000, 0.0008079600000000 ] - [ 0.0004249600000000, 0.0004307500000000, -0.0004935700000000 ] - [ -0.0002189900000000, -0.0000134500000000, -0.0002270700000000 ] - [ 0.0001315000000000, 0.0000567400000000, -0.0001827900000000 ] - [ 0.0000380900000000, -0.0000441400000000, 0.0001188400000000 ] - [ -0.0088697200000000, -0.0126999500000000, -0.0073868800000000 ] - [ -0.0002528800000000, 0.0000026100000000, 0.0001809200000000 ] - [ 0.0000881400000000, 0.0004275100000000, 0.0000218300000000 ] - [ 0.0001877300000000, 0.0002090000000000, 0.0000299500000000 ] - [ -0.0001123200000000, 0.0004837900000000, -0.0001533300000000 ] - [ -0.0000767200000000, 0.0002028700000000, -0.0001685700000000 ] - [ -0.0002343800000000, -0.0003367100000000, -0.0003638700000000 ] - [ 0.0000608700000000, 0.0001915100000000, -0.0000685300000000 ] - [ 0.0000533700000000, -0.0001609700000000, 0.0001322100000000 ] - [ 0.0002319500000000, -0.0002712100000000, 0.0000980300000000 ] - [ -0.0045075700000000, -0.0006235500000000, 0.0053344500000000 ] - [ 0.0001667400000000, 0.0002009200000000, -0.0000658600000000 ] - [ -0.0003435600000000, 0.0000484000000000, 0.0000228900000000 ] - [ -0.0000345600000000, 0.0000338400000000, -0.0002924100000000 ] - [ 0.0004046000000000, 0.0000424200000000, 0.0000745900000000 ] - [ 0.0003049400000000, -0.0002984100000000, 0.0000126000000000 ] - [ -0.0002170300000000, -0.0000887800000000, -0.0000658900000000 ] - [ -0.0014729600000000, -0.0007279200000000, 0.0007215600000000 ] - [ -0.0001318600000000, -0.0000781900000000, 0.0000774400000000 ] - [ 0.0004821100000000, -0.0003698100000000, 0.0000582400000000 ] - [ 0.0000560900000000, -0.0001396400000000, -0.0000520300000000 ] - [ 0.0000244800000000, 0.0000467000000000, -0.0001667700000000 ] - [ -0.0007296400000000, 0.0003625500000000, -0.0001681000000000 ] - [ -0.0005383600000000, 0.0002567300000000, -0.0000387100000000 ] - [ 0.0004376700000000, -0.0000021300000000, -0.0000396100000000 ] - [ 0.0002013600000000, 0.0001706700000000, 0.0000812500000000 ] - [ -0.0134162500000000, -0.0009409800000000, -0.0071653300000000 ] - [ -0.0000542500000000, 0.0003050700000000, -0.0001638900000000 ] - [ 0.0000706700000000, 0.0001548400000000, 0.0001547700000000 ] - [ 0.0001246700000000, 0.0002860100000000, 0.0000997700000000 ] - [ -0.0002884800000000, 0.0002505800000000, 0.0000921400000000 ] - [ 0.0000468200000000, -0.0005376400000000, 0.0000963400000000 ] - [ -0.0000052800000000, -0.0001854900000000, -0.0001503200000000 ] - [ -0.0001029600000000, -0.0003480700000000, -0.0002289100000000 ] - [ 0.0000146300000000, 0.0000496500000000, -0.0003086600000000 ] - [ 0.0010013200000000, 0.0000131900000000, -0.0004138100000000 ] - [ 0.0002263500000000, -0.0000870900000000, 0.0006854700000000 ] - [ -0.0000191000000000, -0.0000105900000000, 0.0003086500000000 ] - [ 0.0000030100000000, -0.0000035000000000, 0.0002983700000000 ] - [ 0.0007263000000000, -0.0001230500000000, 0.0003809200000000 ] - [ -0.0221489900000000, 0.0013663900000000, 0.0067246200000000 ] - [ -0.0000395400000000, 0.0002214600000000, 0.0001319900000000 ] - [ -0.0002244900000000, 0.0001804700000000, 0.0000477700000000 ] - [ -0.0000563500000000, -0.0000411400000000, 0.0000073500000000 ] - [ 0.0001716700000000, -0.0000422500000000, 0.0000410100000000 ] - [ -0.0003731700000000, -0.0009056100000000, -0.0007017800000000 ] - [ -0.0004558700000000, -0.0000543600000000, 0.0001540500000000 ] - [ -0.0001290600000000, -0.0000140600000000, 0.0000021400000000 ] - [ 0.0001452000000000, -0.0000777700000000, -0.0000371300000000 ] - [ -0.0003962000000000, 0.0007683700000000, -0.0000352200000000 ] - [ 0.0593469800000000, 0.0134587500000000, 0.0032767200000000 ] - [ -0.0002464500000000, -0.0001505200000000, -0.0001496700000000 ] - [ 0.0002843400000000, -0.0001857300000000, 0.0001501600000000 ] - [ 0.0002841100000000, -0.0000278500000000, 0.0000716100000000 ] - [ -0.0007876800000000, 0.0001921000000000, 0.0000866600000000 ] - [ -0.0007526900000000, 0.0000801200000000, 0.0001597900000000 ] - [ 0.0003085200000000, 0.0001315600000000, -0.0001206300000000 ] - [ 0.0002259000000000, 0.0000823600000000, 0.0000249400000000 ] - [ 0.0003182800000000, 0.0000394100000000, 0.0001230800000000 ] - [ 0.0002368100000000, 0.0001781500000000, 0.0000604400000000 ] - [ 0.0012781700000000, 0.0006071600000000, -0.0003566800000000 ] - [ -0.0004899100000000, -0.0000315700000000, -0.0001787400000000 ] - [ 0.0003983500000000, -0.0000529500000000, -0.0003140900000000 ] - [ 0.0003986000000000, -0.0001333300000000, -0.0002391900000000 ] - [ -0.0021263700000000, -0.0002131700000000, 0.0009502500000000 ] - [ -0.0003109300000000, -0.0001627900000000, 0.0000969900000000 ] - [ -0.0026849600000000, -0.0020073200000000, -0.0002949000000000 ] - [ -0.0000304600000000, 0.0000655400000000, 0.0001274800000000 ] - [ 0.0000259200000000, -0.0000575600000000, -0.0001288200000000 ] - [ 0.0001703900000000, -0.0000058800000000, -0.0003476000000000 ] - [ -0.0005195900000000, 0.0010310700000000, -0.0019407200000000 ] - [ -0.0000007700000000, -0.0001383900000000, -0.0001792700000000 ] - [ -0.0000545500000000, -0.0000299100000000, 0.0001291300000000 ] - [ -0.0001458500000000, 0.0000594000000000, 0.0000441200000000 ] - [ -0.0003953000000000, -0.0005665500000000, -0.0001084500000000 ] - [ -0.0000197100000000, -0.0000169700000000, -0.0002403100000000 ] - [ 0.0001062200000000, -0.0000261100000000, 0.0002263800000000 ] - [ -0.0001505300000000, 0.0007723100000000, 0.0003918400000000 ] - [ -0.0003047500000000, 0.0002975700000000, -0.0000725400000000 ] - [ -0.0000621400000000, -0.0000546900000000, 0.0002134800000000 ] - [ 0.0001149300000000, -0.0001528700000000, -0.0002147300000000 ] - [ -0.0009138600000000, -0.0012356400000000, -0.0002095400000000 ] - [ -0.0021176000000000, 0.0007233900000000, 0.0003768000000000 ] - [ -0.0000285900000000, -0.0002287000000000, 0.0002608600000000 ] - [ -0.0000257900000000, -0.0000551600000000, -0.0002903700000000 ] - [ -0.0001225500000000, -0.0001439000000000, -0.0001491400000000 ] - [ 0.0007183500000000, -0.0005645900000000, 0.0014742600000000 ] - [ 0.0000207200000000, 0.0000250300000000, -0.0002214300000000 ] - [ -0.0000088400000000, -0.0000853400000000, 0.0001837700000000 ] - [ -0.0000305700000000, 0.0000520000000000, 0.0003193600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0023698300000000, 0.0288953900000000, -0.0220678500000000 ] - [ -0.0004221200000000, -0.0002135800000000, 0.0000001600000000 ] - [ 0.0004067800000000, -0.0000446400000000, -0.0000894000000000 ] - [ 0.0004604700000000, 0.0000880400000000, -0.0003092100000000 ] - [ 0.0005461600000000, -0.0000549000000000, 0.0001265500000000 ] - [ 0.0003129700000000, -0.0000634800000000, 0.0003623000000000 ] - [ -0.0007119700000000, 0.0002465400000000, 0.0006202500000000 ] - [ -0.0004504500000000, -0.0001478000000000, -0.0001433900000000 ] - [ 0.0001980400000000, -0.0000423700000000, 0.0002830700000000 ] - [ 0.0002449200000000, 0.0001357400000000, -0.0003198000000000 ] - [ 0.0000852300000000, 0.0001438200000000, -0.0003211100000000 ] - [ -0.0002089000000000, -0.0002442300000000, -0.0002461200000000 ] - [ 0.0001100400000000, -0.0000765500000000, -0.0003050200000000 ] - [ 0.0004543900000000, 0.0000212800000000, 0.0001946000000000 ] - [ 0.0129188900000000, 0.0254028300000000, 0.0153820300000000 ] - [ -0.0001441900000000, -0.0002843400000000, 0.0003518300000000 ] - [ -0.0003219500000000, -0.0001029900000000, 0.0000026900000000 ] - [ -0.0002494700000000, -0.0002705200000000, 0.0002342800000000 ] - [ -0.0000031300000000, 0.0000956500000000, -0.0002180700000000 ] - [ 0.0000725000000000, 0.0001192000000000, -0.0001533600000000 ] - [ 0.0009591100000000, -0.0000381000000000, 0.0002414300000000 ] - [ -0.0000459300000000, -0.0006264600000000, -0.0002907300000000 ] - [ 0.0000481100000000, -0.0004578900000000, 0.0001390900000000 ] - [ -0.0001068400000000, 0.0002088300000000, 0.0002051400000000 ] - [ 0.0005813100000000, 0.0010443800000000, -0.0004524400000000 ] - [ 0.0001760600000000, -0.0002241100000000, 0.0000032700000000 ] - [ 0.0001095800000000, 0.0000910800000000, -0.0003201700000000 ] - [ -0.0000316900000000, -0.0002544600000000, -0.0002917400000000 ] - [ 0.0001939900000000, -0.0002159200000000, 0.0001458100000000 ] - [ 0.0002015500000000, -0.0004243500000000, -0.0000724200000000 ] - [ -0.0001921500000000, -0.0004906800000000, -0.0001376100000000 ] - [ 0.0001367900000000, 0.0008494900000000, -0.0024195800000000 ] - [ -0.0001709200000000, -0.0005543000000000, 0.0000621400000000 ] - [ -0.0002828700000000, 0.0007423100000000, 0.0000723500000000 ] - [ 0.0007313000000000, -0.0001544300000000, -0.0007461000000000 ] - [ 0.0001116900000000, -0.0004992000000000, 0.0001406100000000 ] - [ -0.0001899900000000, -0.0004005000000000, 0.0006650900000000 ] - [ -0.0001096000000000, -0.0002016900000000, -0.0002260100000000 ] - [ 0.0001068300000000, 0.0007342600000000, 0.0001009400000000 ] - [ 0.0001203900000000, -0.0002083200000000, 0.0000412400000000 ] - [ 0.0011851600000000, 0.0008405700000000, 0.0004942500000000 ] - [ -0.0000425500000000, -0.0000949200000000, -0.0001308200000000 ] - [ 0.0000423800000000, 0.0002584000000000, 0.0001607200000000 ] - [ -0.0000117000000000, 0.0000237200000000, 0.0001329600000000 ] - [ -0.0011196800000000, -0.0002850900000000, 0.0005574900000000 ] - [ 0.0000295600000000, -0.0005555800000000, 0.0001399000000000 ] - [ -0.0000019400000000, -0.0004702500000000, -0.0001531800000000 ] - [ 0.0001492100000000, 0.0005298500000000, -0.0001298500000000 ] - [ 0.0000294100000000, -0.0005612600000000, -0.0002579400000000 ] - [ -0.0009937900000000, 0.0258360000000000, 0.0029058900000000 ] - [ -0.0001508500000000, 0.0001926100000000, 0.0000972800000000 ] - [ -0.0000227100000000, -0.0002069100000000, 0.0003271300000000 ] - [ 0.0000205500000000, -0.0001693600000000, 0.0003919100000000 ] - [ 0.0000106300000000, 0.0002748200000000, -0.0000158600000000 ] - [ 0.0002879600000000, 0.0005129200000000, 0.0003699400000000 ] - [ 0.0000173100000000, -0.0000918900000000, 0.0001321600000000 ] - [ 0.0007213000000000, -0.0003496900000000, 0.0014476000000000 ] - [ -0.0000919000000000, 0.0002602000000000, -0.0000514200000000 ] - [ -0.0000128400000000, 0.0001799600000000, -0.0002296500000000 ] - [ 0.0006446200000000, 0.0002658100000000, 0.0007009400000000 ] - [ -0.0002439600000000, -0.0002372100000000, 0.0000728700000000 ] - [ -0.0000922400000000, 0.0002485600000000, 0.0000125400000000 ] - [ 0.0003522300000000, 0.0004042300000000, 0.0000183900000000 ] - [ -0.0005639600000000, 0.0001613100000000, 0.0000175800000000 ] - [ -0.0136789400000000, -0.0930152100000000, 0.0047337500000000 ] - [ -0.0002886100000000, 0.0006566100000000, -0.0000409000000000 ] - [ 0.0004119900000000, -0.0000106200000000, 0.0001008900000000 ] - [ 0.0002542100000000, -0.0000117500000000, 0.0001008000000000 ] - [ -0.0002464600000000, 0.0001220300000000, -0.0000262000000000 ] - [ -0.0003595500000000, 0.0004984600000000, 0.0003346900000000 ] - [ 0.0003088300000000, 0.0003611900000000, -0.0001485500000000 ] - [ 0.0003561700000000, -0.0000627900000000, -0.0001026700000000 ] - [ 0.0004003600000000, 0.0003429200000000, 0.0001728800000000 ] - [ 0.0002611800000000, -0.0002440200000000, 0.0000715500000000 ] - [ 0.0001477800000000, 0.0087412800000000, -0.0005168500000000 ] - [ -0.0004694600000000, 0.0012101900000000, -0.0003196100000000 ] - [ 0.0003063900000000, 0.0001260600000000, -0.0002089200000000 ] - [ 0.0003862600000000, 0.0001246600000000, -0.0000670100000000 ] - [ -0.0002303200000000, -0.0005319800000000, 0.0003426600000000 ] - [ -0.0002766700000000, 0.0002249100000000, 0.0000565300000000 ] - [ 0.0007936900000000, 0.0000587900000000, 0.0003849800000000 ] - [ -0.0000145900000000, 0.0003003300000000, 0.0001012800000000 ] - [ -0.0000284500000000, 0.0000912900000000, 0.0001401200000000 ] - [ 0.0000626000000000, -0.0001065300000000, -0.0007753100000000 ] - [ -0.0001075300000000, -0.0009410800000000, -0.0008129800000000 ] - [ 0.0000025000000000, 0.0002680400000000, -0.0000664100000000 ] - [ 0.0000059100000000, 0.0001410000000000, 0.0000710000000000 ] - [ 0.0000239200000000, -0.0000760900000000, 0.0003355700000000 ] - [ -0.0005113400000000, -0.0000932300000000, -0.0013032500000000 ] - [ -0.0000471700000000, 0.0002484600000000, -0.0002011000000000 ] - [ 0.0001873800000000, 0.0003501000000000, 0.0000583400000000 ] - [ -0.0004906600000000, 0.0004566700000000, 0.0008074600000000 ] - [ 0.0001176600000000, -0.0003292600000000, 0.0000735400000000 ] - [ -0.0000245500000000, 0.0002846100000000, 0.0002146700000000 ] - [ -0.0002459400000000, 0.0004264300000000, -0.0001756900000000 ] - [ 0.0011932800000000, 0.0012105900000000, -0.0003308100000000 ] - [ -0.0005047400000000, -0.0003427000000000, 0.0001922200000000 ] - [ 0.0000259800000000, 0.0004005700000000, 0.0002416100000000 ] - [ -0.0000641900000000, 0.0001962500000000, -0.0001911300000000 ] - [ 0.0001774700000000, -0.0000178100000000, -0.0004468700000000 ] - [ -0.0012260200000000, -0.0009453400000000, -0.0004436700000000 ] - [ 0.0000099600000000, 0.0002940400000000, -0.0001989900000000 ] - [ 0.0000173600000000, 0.0001847200000000, 0.0001932500000000 ] - [ -0.0000530400000000, -0.0000816500000000, 0.0003935700000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015844000000000, -0.0295982700000000, 0.0231961000000000 ] - [ -0.0004104200000000, 0.0002125200000000, 0.0002987900000000 ] - [ 0.0004259300000000, 0.0000439400000000, -0.0002117500000000 ] - [ 0.0003729100000000, -0.0000877500000000, 0.0000073500000000 ] - [ 0.0002853400000000, 0.0000528000000000, 0.0001752800000000 ] - [ 0.0005191800000000, 0.0000632900000000, -0.0000599800000000 ] - [ -0.0001206700000000, -0.0002454000000000, -0.0009164000000000 ] - [ -0.0003820300000000, 0.0001470300000000, -0.0001577700000000 ] - [ 0.0002398200000000, 0.0000398700000000, 0.0000745400000000 ] - [ 0.0001940500000000, -0.0001333200000000, 0.0006737000000000 ] - [ -0.0005139900000000, -0.0001431700000000, -0.0000375600000000 ] - [ -0.0002283300000000, 0.0002431000000000, -0.0001129900000000 ] - [ 0.0003270200000000, 0.0000756100000000, -0.0000532200000000 ] - [ -0.0000180600000000, -0.0000214000000000, -0.0005507200000000 ] - [ -0.0138330500000000, -0.0260191900000000, -0.0155932100000000 ] - [ -0.0002919600000000, 0.0002828100000000, 0.0000090700000000 ] - [ -0.0000132700000000, 0.0003770500000000, 0.0001351900000000 ] - [ -0.0000855600000000, 0.0005486600000000, -0.0000935200000000 ] - [ 0.0000548900000000, 0.0003191200000000, -0.0000521100000000 ] - [ -0.0000194200000000, 0.0002995700000000, -0.0001183000000000 ] - [ -0.0010169700000000, -0.0003865000000000, -0.0005153400000000 ] - [ -0.0000079800000000, 0.0002058200000000, 0.0000189700000000 ] - [ 0.0000050400000000, 0.0000398200000000, 0.0001313700000000 ] - [ 0.0001602300000000, -0.0006227000000000, 0.0000657000000000 ] - [ -0.0002820000000000, -0.0007633600000000, 0.0003448400000000 ] - [ 0.0001577200000000, 0.0005007800000000, -0.0001419100000000 ] - [ -0.0001591900000000, -0.0000900300000000, -0.0002923200000000 ] - [ -0.0000179800000000, 0.0002529700000000, -0.0003226100000000 ] - [ 0.0001394200000000, -0.0000678300000000, -0.0000039000000000 ] - [ 0.0001324800000000, 0.0001456000000000, 0.0002113700000000 ] - [ -0.0001425800000000, 0.0002099000000000, -0.0000019500000000 ] - [ -0.0004686000000000, -0.0011121100000000, 0.0022720600000000 ] - [ -0.0001636800000000, 0.0002737000000000, 0.0000781300000000 ] - [ -0.0000513100000000, -0.0010156800000000, 0.0000669500000000 ] - [ -0.0003992400000000, -0.0001298500000000, 0.0006100000000000 ] - [ 0.0002217300000000, 0.0002194900000000, -0.0002775600000000 ] - [ -0.0001472900000000, 0.0006737500000000, -0.0008080600000000 ] - [ -0.0002238800000000, 0.0004789100000000, 0.0000850700000000 ] - [ 0.0002273800000000, -0.0004507300000000, 0.0000400800000000 ] - [ 0.0002132800000000, 0.0004855700000000, 0.0000979600000000 ] - [ -0.0013002400000000, -0.0004197100000000, -0.0007930300000000 ] - [ -0.0000100900000000, 0.0005103000000000, -0.0001401900000000 ] - [ 0.0000100200000000, 0.0001558200000000, 0.0001094800000000 ] - [ 0.0000644200000000, 0.0003934600000000, 0.0001372900000000 ] - [ 0.0010738300000000, -0.0001360100000000, -0.0002871900000000 ] - [ -0.0000800000000000, 0.0001367900000000, 0.0001294700000000 ] - [ 0.0000544800000000, 0.0000517000000000, -0.0001176800000000 ] - [ -0.0000981000000000, -0.0009435700000000, -0.0001417200000000 ] - [ 0.0000194000000000, 0.0005503200000000, -0.0003552600000000 ] - [ 0.0010085700000000, -0.0249715400000000, -0.0034192200000000 ] - [ 0.0000987900000000, -0.0001912600000000, 0.0005152800000000 ] - [ -0.0000265900000000, 0.0002062900000000, 0.0002875600000000 ] - [ 0.0000286400000000, 0.0001670900000000, 0.0002217200000000 ] - [ 0.0000378900000000, -0.0002710100000000, 0.0006275300000000 ] - [ -0.0002524400000000, -0.0001020100000000, -0.0001208800000000 ] - [ -0.0000697000000000, 0.0005073000000000, 0.0001379000000000 ] - [ -0.0009217500000000, 0.0003572000000000, -0.0014117100000000 ] - [ -0.0001097300000000, -0.0002594400000000, 0.0000778300000000 ] - [ 0.0002153100000000, -0.0001768000000000, 0.0002572500000000 ] - [ -0.0004352000000000, -0.0002636900000000, -0.0006686000000000 ] - [ 0.0000400100000000, 0.0002359000000000, -0.0000992900000000 ] - [ -0.0001093000000000, -0.0002478400000000, -0.0000385700000000 ] - [ -0.0001519300000000, -0.0004028800000000, -0.0000461600000000 ] - [ 0.0007622900000000, -0.0001621600000000, -0.0000442500000000 ] - [ 0.0134746000000000, 0.0933597200000000, -0.0053139400000000 ] - [ -0.0003796400000000, -0.0008650700000000, -0.0002129500000000 ] - [ 0.0002566100000000, -0.0001988100000000, 0.0001516900000000 ] - [ 0.0004145700000000, -0.0002000300000000, 0.0001527100000000 ] - [ -0.0004221600000000, 0.0000907900000000, 0.0002799400000000 ] - [ -0.0003084300000000, -0.0002857200000000, -0.0000799800000000 ] - [ 0.0003604600000000, -0.0001486200000000, -0.0001044200000000 ] - [ 0.0003111300000000, 0.0002689000000000, -0.0001472500000000 ] - [ 0.0002681700000000, -0.0001302200000000, 0.0000810100000000 ] - [ 0.0004066300000000, 0.0004526700000000, 0.0001821600000000 ] - [ -0.0008167300000000, -0.0086599200000000, 0.0002635800000000 ] - [ -0.0001997100000000, -0.0009970200000000, 0.0000646700000000 ] - [ 0.0003618300000000, -0.0003323100000000, -0.0000469000000000 ] - [ 0.0002827000000000, -0.0003336100000000, -0.0001854100000000 ] - [ -0.0004409500000000, 0.0003204500000000, -0.0000907000000000 ] - [ -0.0003917500000000, -0.0004346900000000, 0.0001965700000000 ] - [ -0.0008083300000000, -0.0000540100000000, -0.0000845700000000 ] - [ -0.0000007300000000, -0.0002988300000000, 0.0002036300000000 ] - [ 0.0000440400000000, -0.0000882100000000, -0.0004459100000000 ] - [ -0.0000468200000000, 0.0001064200000000, 0.0004691900000000 ] - [ 0.0000866600000000, 0.0009507200000000, 0.0004925100000000 ] - [ -0.0000172400000000, -0.0002665500000000, -0.0002377600000000 ] - [ 0.0000088500000000, -0.0001398100000000, 0.0002345700000000 ] - [ -0.0000092000000000, 0.0000748500000000, -0.0000289600000000 ] - [ 0.0004363600000000, 0.0000936500000000, 0.0008599400000000 ] - [ -0.0000256200000000, -0.0002477000000000, -0.0002429600000000 ] - [ -0.0001151900000000, -0.0003469100000000, 0.0003870300000000 ] - [ 0.0005608100000000, -0.0004585000000000, -0.0003617300000000 ] - [ -0.0001909600000000, 0.0003281200000000, 0.0003674000000000 ] - [ -0.0000482500000000, -0.0002839200000000, 0.0002289600000000 ] - [ 0.0003205000000000, -0.0004246800000000, -0.0002684700000000 ] - [ -0.0011092700000000, -0.0012017600000000, -0.0001123300000000 ] - [ 0.0005107400000000, 0.0003483300000000, 0.0002863500000000 ] - [ -0.0000162800000000, -0.0003984700000000, 0.0002364200000000 ] - [ 0.0000551200000000, -0.0001951100000000, -0.0002870500000000 ] - [ -0.0001861700000000, 0.0000152400000000, -0.0000320600000000 ] - [ 0.0012451100000000, 0.0009478200000000, -0.0000367500000000 ] - [ -0.0000004100000000, -0.0002927800000000, -0.0002786800000000 ] - [ -0.0000267800000000, -0.0001840700000000, 0.0002857700000000 ] - [ 0.0000438300000000, 0.0000810500000000, 0.0000857800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0020072400000000, -0.0223241900000000, 0.0197723500000000 ] - [ -0.0004193200000000, -0.0000475500000000, 0.0001517700000000 ] - [ 0.0004098200000000, -0.0000238200000000, -0.0001812800000000 ] - [ 0.0004951000000000, 0.0000781800000000, -0.0003456200000000 ] - [ 0.0003779500000000, -0.0000032300000000, 0.0000692200000000 ] - [ 0.0007586900000000, -0.0001015500000000, -0.0002075300000000 ] - [ -0.0006596100000000, 0.0004629700000000, 0.0009592900000000 ] - [ -0.0004445000000000, -0.0001236100000000, -0.0000508600000000 ] - [ 0.0002778100000000, -0.0000536300000000, 0.0001823200000000 ] - [ 0.0003586500000000, 0.0001805400000000, -0.0002644200000000 ] - [ -0.0014223000000000, -0.0000898400000000, -0.0000628200000000 ] - [ -0.0002491400000000, -0.0000416400000000, -0.0002681100000000 ] - [ 0.0002586900000000, -0.0000226400000000, -0.0001830300000000 ] - [ -0.0001593400000000, 0.0000859500000000, -0.0002111500000000 ] - [ 0.0071765600000000, 0.0131144100000000, 0.0105406600000000 ] - [ -0.0002295100000000, 0.0000205200000000, 0.0001960300000000 ] - [ -0.0002346300000000, -0.0002132900000000, 0.0000639200000000 ] - [ -0.0001461400000000, 0.0002474200000000, 0.0000835200000000 ] - [ -0.0000891800000000, -0.0000228100000000, -0.0000188400000000 ] - [ -0.0000617400000000, 0.0001785500000000, -0.0002168000000000 ] - [ 0.0000065700000000, 0.0000072200000000, 0.0003302900000000 ] - [ -0.0001052700000000, -0.0003380200000000, 0.0000650700000000 ] - [ 0.0000130200000000, -0.0002338100000000, 0.0000983600000000 ] - [ 0.0001708800000000, -0.0001780200000000, -0.0001156300000000 ] - [ -0.0059155700000000, -0.0010143500000000, 0.0084617100000000 ] - [ 0.0001449300000000, 0.0001585100000000, -0.0000517500000000 ] - [ 0.0006549300000000, -0.0000668900000000, -0.0013449400000000 ] - [ -0.0000047600000000, 0.0000258200000000, -0.0003735800000000 ] - [ 0.0003096300000000, 0.0002564100000000, -0.0000240200000000 ] - [ 0.0002580700000000, -0.0003417700000000, -0.0001137000000000 ] - [ -0.0001744900000000, -0.0002026300000000, -0.0000598000000000 ] - [ -0.0007016500000000, -0.0003585300000000, -0.0020240900000000 ] - [ -0.0001670200000000, -0.0001677700000000, 0.0000917500000000 ] - [ -0.0002332700000000, 0.0000252700000000, 0.0001470500000000 ] - [ 0.0002714700000000, -0.0005267100000000, 0.0001556200000000 ] - [ 0.0003027300000000, 0.0001075800000000, -0.0000462500000000 ] - [ -0.0000568200000000, 0.0009609300000000, -0.0002959600000000 ] - [ -0.0002098600000000, -0.0001443900000000, -0.0003014800000000 ] - [ 0.0003525600000000, -0.0000337100000000, -0.0002049400000000 ] - [ 0.0001720300000000, 0.0000919500000000, 0.0000517400000000 ] - [ 0.0066624900000000, 0.0009522500000000, 0.0039103700000000 ] - [ -0.0000123500000000, 0.0001782800000000, -0.0001273600000000 ] - [ 0.0000257200000000, 0.0002357000000000, 0.0000423000000000 ] - [ 0.0000833400000000, 0.0002004700000000, 0.0000623700000000 ] - [ -0.0001360800000000, -0.0004390100000000, 0.0005502900000000 ] - [ 0.0000382700000000, -0.0003235100000000, 0.0004559500000000 ] - [ 0.0000421500000000, -0.0002169300000000, -0.0001385400000000 ] - [ -0.0001638000000000, 0.0000733900000000, -0.0007843500000000 ] - [ 0.0000122200000000, 0.0000412700000000, -0.0003197200000000 ] - [ 0.0001234200000000, 0.0018780800000000, -0.0004862900000000 ] - [ -0.0002713900000000, 0.0000206500000000, -0.0001217800000000 ] - [ -0.0000210700000000, -0.0000140600000000, 0.0003093600000000 ] - [ 0.0000697300000000, 0.0000564200000000, 0.0002824700000000 ] - [ -0.0000278500000000, -0.0000097800000000, 0.0006022400000000 ] - [ -0.0077555100000000, 0.0012974900000000, 0.0024829100000000 ] - [ -0.0000137400000000, 0.0001753000000000, 0.0001595900000000 ] - [ 0.0004246900000000, 0.0016742100000000, 0.0042964300000000 ] - [ -0.0001220100000000, -0.0001185300000000, 0.0000389500000000 ] - [ -0.0000214000000000, 0.0000175000000000, 0.0000044800000000 ] - [ 0.0008066800000000, 0.0007351800000000, 0.0004632900000000 ] - [ 0.0002040400000000, 0.0000386100000000, 0.0003375500000000 ] - [ -0.0001262200000000, 0.0000371400000000, 0.0000148100000000 ] - [ 0.0000604700000000, 0.0000695900000000, -0.0000227800000000 ] - [ 0.0005928800000000, -0.0004106100000000, -0.0002012700000000 ] - [ -0.0038870800000000, 0.0054511500000000, -0.0516956800000000 ] - [ -0.0003115200000000, -0.0000199400000000, -0.0001951400000000 ] - [ 0.0003890100000000, -0.0000800200000000, 0.0001967400000000 ] - [ 0.0003104600000000, -0.0000803100000000, 0.0001967700000000 ] - [ -0.0003759400000000, -0.0000474700000000, -0.0001362700000000 ] - [ -0.0003014700000000, 0.0003128900000000, -0.0000345100000000 ] - [ 0.0003403400000000, 0.0001282000000000, -0.0000676800000000 ] - [ 0.0004871900000000, 0.0000848100000000, 0.0004824900000000 ] - [ 0.0003383300000000, 0.0001515500000000, 0.0001379500000000 ] - [ 0.0004011900000000, 0.0000500000000000, 0.0003064100000000 ] - [ -0.0001047200000000, 0.0005082700000000, -0.0009765600000000 ] - [ -0.0002808400000000, 0.0002936500000000, 0.0000115800000000 ] - [ 0.0002210600000000, -0.0000470800000000, 0.0002593100000000 ] - [ 0.0001492900000000, -0.0001852400000000, 0.0002584100000000 ] - [ 0.0004931100000000, -0.0003219300000000, -0.0000225000000000 ] - [ -0.0003633300000000, -0.0000350800000000, 0.0001678900000000 ] - [ 0.0010110000000000, 0.0008498400000000, -0.0004238900000000 ] - [ 0.0000001100000000, -0.0000054100000000, 0.0001087300000000 ] - [ -0.0000349300000000, -0.0000718400000000, -0.0003071500000000 ] - [ -0.0002057200000000, -0.0007056100000000, 0.0007748400000000 ] - [ 0.0014138700000000, -0.0011611700000000, 0.0016058600000000 ] - [ -0.0000031900000000, 0.0001073700000000, -0.0001023800000000 ] - [ -0.0000432800000000, -0.0000167400000000, 0.0001720100000000 ] - [ -0.0000010900000000, -0.0000048700000000, 0.0003000200000000 ] - [ -0.0012420900000000, -0.0000302300000000, -0.0016273900000000 ] - [ -0.0000342500000000, 0.0000251800000000, -0.0002091700000000 ] - [ 0.0000885700000000, 0.0000408200000000, 0.0001400900000000 ] - [ -0.0005308200000000, 0.0010651700000000, 0.0008939400000000 ] - [ -0.0002697000000000, 0.0002013700000000, 0.0000355000000000 ] - [ -0.0000573300000000, 0.0000100300000000, 0.0002186400000000 ] - [ 0.0000343800000000, -0.0000107800000000, -0.0002986600000000 ] - [ 0.0000537400000000, -0.0002225400000000, -0.0000213800000000 ] - [ -0.0002642400000000, 0.0002183900000000, 0.0000366100000000 ] - [ 0.0000159500000000, -0.0000631500000000, 0.0001967800000000 ] - [ 0.0000106100000000, 0.0000901400000000, -0.0002220400000000 ] - [ -0.0002487900000000, -0.0003753100000000, -0.0002924700000000 ] - [ -0.0006838700000000, -0.0016944200000000, 0.0035939400000000 ] - [ 0.0000383900000000, 0.0001000900000000, -0.0002336000000000 ] - [ -0.0000042700000000, -0.0000240400000000, 0.0003159100000000 ] - [ -0.0001160300000000, 0.0000373900000000, 0.0001907200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0027991700000000, 0.0216759200000000, -0.0191008000000000 ] - [ -0.0004132700000000, 0.0000479000000000, 0.0001532500000000 ] - [ 0.0004227000000000, 0.0000238600000000, -0.0001199700000000 ] - [ 0.0003384900000000, -0.0000784000000000, 0.0000437500000000 ] - [ 0.0004554200000000, 0.0000036400000000, 0.0002310000000000 ] - [ 0.0000701400000000, 0.0001027000000000, 0.0005093300000000 ] - [ -0.0001746500000000, -0.0004641300000000, -0.0012559600000000 ] - [ -0.0003878200000000, 0.0001233800000000, -0.0002498100000000 ] - [ 0.0001593600000000, 0.0000536900000000, 0.0001768600000000 ] - [ 0.0000781100000000, -0.0001777500000000, 0.0006215500000000 ] - [ 0.0009765200000000, 0.0000844300000000, -0.0002901500000000 ] - [ -0.0001887200000000, 0.0000415300000000, -0.0000894100000000 ] - [ 0.0001776200000000, 0.0000226500000000, -0.0001764900000000 ] - [ 0.0005977800000000, -0.0000873300000000, -0.0001484800000000 ] - [ -0.0078179200000000, -0.0134677100000000, -0.0102651900000000 ] - [ -0.0002097700000000, -0.0000201200000000, 0.0001589000000000 ] - [ -0.0001005500000000, 0.0004885600000000, 0.0000752800000000 ] - [ -0.0001862400000000, 0.0000321100000000, 0.0000538700000000 ] - [ 0.0001403000000000, 0.0004376800000000, -0.0002540600000000 ] - [ 0.0001162100000000, 0.0002394600000000, -0.0000535800000000 ] - [ -0.0000541800000000, -0.0004241200000000, -0.0005957000000000 ] - [ 0.0000527400000000, -0.0000794300000000, -0.0003300400000000 ] - [ 0.0000397200000000, -0.0001837900000000, 0.0001706700000000 ] - [ -0.0001196900000000, -0.0002401100000000, 0.0003862200000000 ] - [ 0.0064793300000000, 0.0013507800000000, -0.0088641500000000 ] - [ 0.0001890000000000, 0.0001187300000000, -0.0000889500000000 ] - [ -0.0007018100000000, 0.0000688000000000, 0.0007276300000000 ] - [ -0.0000441400000000, -0.0000280600000000, -0.0002409400000000 ] - [ 0.0000232100000000, -0.0005334200000000, 0.0001658400000000 ] - [ 0.0000753800000000, 0.0000637500000000, 0.0002541400000000 ] - [ -0.0001591200000000, -0.0000754200000000, -0.0000790000000000 ] - [ 0.0003634600000000, 0.0000826200000000, 0.0019077400000000 ] - [ -0.0001664700000000, -0.0001104100000000, 0.0000475400000000 ] - [ -0.0000995900000000, -0.0003017300000000, -0.0000093200000000 ] - [ 0.0000663800000000, 0.0002465700000000, -0.0002975600000000 ] - [ 0.0000296300000000, -0.0003874600000000, -0.0000966400000000 ] - [ -0.0002784700000000, -0.0006775700000000, 0.0001573500000000 ] - [ -0.0001217300000000, 0.0004198300000000, 0.0001626800000000 ] - [ -0.0000175500000000, 0.0003103000000000, 0.0003448800000000 ] - [ 0.0001611700000000, 0.0001854600000000, 0.0000882900000000 ] - [ -0.0066312700000000, -0.0005273000000000, -0.0041745400000000 ] - [ -0.0000394100000000, 0.0002385000000000, -0.0001410500000000 ] - [ 0.0000268400000000, 0.0001819400000000, 0.0002265700000000 ] - [ -0.0000320400000000, 0.0002164000000000, 0.0002066300000000 ] - [ 0.0000795600000000, 0.0000216500000000, -0.0002754700000000 ] - [ -0.0000914400000000, -0.0000950100000000, -0.0001855500000000 ] - [ 0.0000103000000000, -0.0002012400000000, -0.0001308900000000 ] - [ 0.0002169900000000, -0.0004890900000000, 0.0005138400000000 ] - [ 0.0000369600000000, -0.0000443900000000, -0.0002955100000000 ] - [ -0.0000707800000000, -0.0020031100000000, -0.0001540800000000 ] - [ 0.0002223500000000, -0.0000198700000000, 0.0007324900000000 ] - [ -0.0000278000000000, 0.0000140100000000, 0.0003049400000000 ] - [ -0.0000204300000000, -0.0000563000000000, 0.0003327300000000 ] - [ 0.0000773200000000, 0.0000115800000000, 0.0000159600000000 ] - [ 0.0076993200000000, -0.0008796300000000, -0.0022523200000000 ] - [ -0.0000390300000000, 0.0002413700000000, 0.0001099300000000 ] - [ -0.0006363300000000, -0.0016751600000000, -0.0042904200000000 ] - [ -0.0000799100000000, 0.0001205100000000, -0.0000101100000000 ] - [ 0.0002229200000000, -0.0000169400000000, 0.0000209500000000 ] - [ -0.0005963600000000, -0.0007260700000000, -0.0004329400000000 ] - [ -0.0004033700000000, -0.0000383100000000, -0.0003605000000000 ] - [ -0.0000752300000000, -0.0000363600000000, -0.0000417000000000 ] - [ 0.0001415700000000, -0.0000688200000000, -0.0000046500000000 ] - [ -0.0003904300000000, 0.0004111000000000, 0.0001738700000000 ] - [ 0.0030593700000000, -0.0046021700000000, 0.0514313400000000 ] - [ -0.0003571200000000, -0.0001917000000000, -0.0000592700000000 ] - [ 0.0002799300000000, -0.0001318500000000, 0.0000578400000000 ] - [ 0.0003580800000000, -0.0001311300000000, 0.0000578400000000 ] - [ -0.0002928200000000, 0.0002590300000000, 0.0003872600000000 ] - [ -0.0003671400000000, -0.0001017800000000, 0.0002856500000000 ] - [ 0.0003285500000000, 0.0000840000000000, -0.0001854100000000 ] - [ 0.0001815900000000, 0.0001293200000000, -0.0007305200000000 ] - [ 0.0003305000000000, 0.0000598300000000, 0.0001162000000000 ] - [ 0.0002680600000000, 0.0001608700000000, -0.0000510100000000 ] - [ -0.0005598600000000, -0.0002722800000000, 0.0007191900000000 ] - [ -0.0003860600000000, -0.0000905400000000, -0.0002640000000000 ] - [ 0.0004459600000000, -0.0001654200000000, -0.0005127300000000 ] - [ 0.0005218100000000, -0.0000232100000000, -0.0005137700000000 ] - [ -0.0011554200000000, 0.0001114400000000, 0.0002738700000000 ] - [ -0.0003052000000000, -0.0001757000000000, 0.0000850800000000 ] - [ -0.0010211300000000, -0.0008458200000000, 0.0007315600000000 ] - [ -0.0000146500000000, 0.0000056300000000, 0.0001965000000000 ] - [ 0.0000496800000000, 0.0000727700000000, 0.0000037200000000 ] - [ 0.0002267000000000, 0.0007191100000000, -0.0010958500000000 ] - [ -0.0014081400000000, 0.0011448500000000, -0.0019014200000000 ] - [ -0.0000124200000000, -0.0001062200000000, -0.0002043000000000 ] - [ 0.0000579500000000, 0.0000162600000000, 0.0001328400000000 ] - [ 0.0000161600000000, 0.0000052100000000, 0.0000046300000000 ] - [ 0.0011678600000000, 0.0000226300000000, 0.0011966900000000 ] - [ -0.0000387300000000, -0.0000242000000000, -0.0002359200000000 ] - [ -0.0000148000000000, -0.0000401300000000, 0.0003046800000000 ] - [ 0.0006018300000000, -0.0010625000000000, -0.0004485800000000 ] - [ 0.0001979000000000, -0.0002038000000000, 0.0004068500000000 ] - [ -0.0000153800000000, -0.0000090300000000, 0.0002255000000000 ] - [ 0.0000375700000000, 0.0000120200000000, -0.0001453500000000 ] - [ 0.0000068000000000, 0.0002091300000000, -0.0004219500000000 ] - [ 0.0002689600000000, -0.0002163200000000, 0.0004436400000000 ] - [ -0.0000068700000000, 0.0000624700000000, 0.0002810700000000 ] - [ -0.0000205100000000, -0.0000898000000000, -0.0002555000000000 ] - [ 0.0002410500000000, 0.0003782500000000, -0.0001853700000000 ] - [ 0.0006867600000000, 0.0016756400000000, -0.0040535300000000 ] - [ -0.0000292500000000, -0.0000995000000000, -0.0002450300000000 ] - [ -0.0000052700000000, 0.0000230600000000, 0.0001620000000000 ] - [ 0.0001056300000000, -0.0000352500000000, 0.0002868400000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007415000000000, 0.0000000000000000, -0.0010186500000000 ] - [ -0.0004079700000000, 0.0000000000000000, 0.0001746000000000 ] - [ 0.0003637700000000, 0.0000457200000000, -0.0000570900000000 ] - [ 0.0003637700000000, -0.0000457200000000, -0.0000570900000000 ] - [ 0.0003077500000000, 0.0000678600000000, 0.0001066900000000 ] - [ 0.0003077500000000, -0.0000678600000000, 0.0001066900000000 ] - [ 0.0183429000000000, 0.0000000000000000, -0.0169982800000000 ] - [ -0.0004101400000000, 0.0000000000000000, -0.0001140000000000 ] - [ 0.0001700800000000, -0.0000180200000000, 0.0001338500000000 ] - [ 0.0001700800000000, 0.0000180200000000, 0.0001338500000000 ] - [ -0.0010933300000000, 0.0000000000000000, 0.0000167400000000 ] - [ -0.0002162600000000, 0.0000000000000000, -0.0002144100000000 ] - [ 0.0002137300000000, 0.0000770500000000, -0.0001317300000000 ] - [ 0.0002137300000000, -0.0000770500000000, -0.0001317300000000 ] - [ 0.0273902700000000, 0.0000000000000000, 0.0023965800000000 ] - [ -0.0002277200000000, 0.0000000000000000, 0.0001601100000000 ] - [ 0.0033096100000000, 0.0032188200000000, 0.0001892700000000 ] - [ -0.0001258300000000, 0.0001178400000000, 0.0001085600000000 ] - [ 0.0001294700000000, 0.0005466900000000, -0.0000055500000000 ] - [ 0.0000268600000000, 0.0002032700000000, -0.0001241500000000 ] - [ -0.0013993000000000, -0.0008561200000000, 0.0001512900000000 ] - [ -0.0000045100000000, -0.0002109700000000, -0.0001053100000000 ] - [ 0.0000351200000000, -0.0002502300000000, 0.0001073700000000 ] - [ 0.0001221400000000, 0.0001410700000000, 0.0000304400000000 ] - [ -0.0006661400000000, 0.0006931000000000, -0.0001521600000000 ] - [ 0.0001168900000000, 0.0001016900000000, -0.0000883600000000 ] - [ -0.0004411000000000, 0.0000000000000000, -0.0003988600000000 ] - [ -0.0000307200000000, 0.0000000000000000, -0.0003115900000000 ] - [ 0.0007069900000000, -0.0002058500000000, 0.0004119400000000 ] - [ 0.0002012200000000, -0.0001624600000000, 0.0000462200000000 ] - [ -0.0001681900000000, -0.0001350300000000, -0.0000784100000000 ] - [ -0.0001841300000000, -0.0002971800000000, -0.0003254800000000 ] - [ -0.0001258300000000, -0.0001178400000000, 0.0001085600000000 ] - [ 0.0033096100000000, -0.0032188200000000, 0.0001892700000000 ] - [ -0.0006661400000000, -0.0006931000000000, -0.0001521600000000 ] - [ 0.0001168900000000, -0.0001016900000000, -0.0000883600000000 ] - [ -0.0001841300000000, 0.0002971800000000, -0.0003254800000000 ] - [ -0.0001681900000000, 0.0001350300000000, -0.0000784100000000 ] - [ 0.0007069900000000, 0.0002058500000000, 0.0004119400000000 ] - [ 0.0002012200000000, 0.0001624600000000, 0.0000462200000000 ] - [ -0.0013993000000000, 0.0008561200000000, 0.0001512900000000 ] - [ -0.0000045100000000, 0.0002109700000000, -0.0001053100000000 ] - [ 0.0001221400000000, -0.0001410700000000, 0.0000304400000000 ] - [ 0.0000351200000000, 0.0002502300000000, 0.0001073700000000 ] - [ 0.0024906600000000, -0.0025875200000000, 0.0021929000000000 ] - [ -0.0000831000000000, -0.0002088600000000, 0.0001251400000000 ] - [ 0.0000268600000000, -0.0002032700000000, -0.0001241500000000 ] - [ 0.0001294700000000, -0.0005466900000000, -0.0000055500000000 ] - [ 0.0000575700000000, 0.0005727400000000, -0.0003347500000000 ] - [ 0.0000575700000000, -0.0005727400000000, -0.0003347500000000 ] - [ 0.0009152900000000, 0.0000000000000000, 0.0002808000000000 ] - [ -0.0000090400000000, 0.0000000000000000, 0.0003364500000000 ] - [ 0.0000460100000000, -0.0005011100000000, 0.0001873000000000 ] - [ 0.0000460100000000, 0.0005011100000000, 0.0001873000000000 ] - [ 0.0024906600000000, 0.0025875200000000, 0.0021929000000000 ] - [ -0.0000831000000000, 0.0002088600000000, 0.0001251400000000 ] - [ 0.0015347800000000, 0.0000000000000000, -0.0020086800000000 ] - [ -0.0000854000000000, 0.0000000000000000, 0.0000099400000000 ] - [ 0.0002860900000000, -0.0000223700000000, 0.0001092300000000 ] - [ 0.0002860900000000, 0.0000223700000000, 0.0001092300000000 ] - [ 0.0001408000000000, 0.0000000000000000, -0.0003303700000000 ] - [ -0.0001101300000000, 0.0000000000000000, -0.0000001000000000 ] - [ -0.0002251100000000, -0.0001083700000000, 0.0000280000000000 ] - [ -0.0002251100000000, 0.0001083700000000, 0.0000280000000000 ] - [ 0.0023544700000000, 0.0007071000000000, 0.0009000300000000 ] - [ -0.0003113400000000, -0.0001126200000000, -0.0001192200000000 ] - [ 0.0001723800000000, -0.0001587100000000, -0.0000868000000000 ] - [ 0.0003153700000000, -0.0000696600000000, 0.0000838100000000 ] - [ 0.0001765700000000, 0.0002021900000000, -0.0012843400000000 ] - [ -0.0003408400000000, 0.0000957000000000, 0.0001219300000000 ] - [ 0.0003961200000000, 0.0001039100000000, -0.0000757000000000 ] - [ 0.0004886800000000, 0.0001222200000000, -0.0001178200000000 ] - [ 0.0003153700000000, 0.0000696600000000, 0.0000838100000000 ] - [ 0.0001723800000000, 0.0001587100000000, -0.0000868000000000 ] - [ 0.0023544700000000, -0.0007071000000000, 0.0009000300000000 ] - [ -0.0003113400000000, 0.0001126200000000, -0.0001192200000000 ] - [ 0.0004886800000000, -0.0001222200000000, -0.0001178200000000 ] - [ 0.0003961200000000, -0.0001039100000000, -0.0000757000000000 ] - [ 0.0001765700000000, -0.0002021900000000, -0.0012843400000000 ] - [ -0.0003408400000000, -0.0000957000000000, 0.0001219300000000 ] - [ -0.0708323100000000, 0.0000000000000000, 0.0130519900000000 ] - [ 0.0000358500000000, 0.0000000000000000, 0.0001360300000000 ] - [ 0.0000664000000000, -0.0000376400000000, -0.0001927500000000 ] - [ 0.0000664000000000, 0.0000376400000000, -0.0001927500000000 ] - [ 0.0007409700000000, 0.0000000000000000, 0.0004257000000000 ] - [ -0.0000187600000000, 0.0000000000000000, -0.0001448400000000 ] - [ -0.0000789900000000, 0.0001330600000000, -0.0000849400000000 ] - [ -0.0000789900000000, -0.0001330600000000, -0.0000849400000000 ] - [ 0.0001850300000000, 0.0000000000000000, -0.0003617500000000 ] - [ -0.0000372500000000, 0.0000000000000000, -0.0002128900000000 ] - [ -0.0000701400000000, -0.0000718500000000, 0.0003446200000000 ] - [ -0.0000701400000000, 0.0000718500000000, 0.0003446200000000 ] - [ 0.0002967200000000, 0.0000000000000000, 0.0004911200000000 ] - [ -0.0000398100000000, 0.0000000000000000, 0.0002174200000000 ] - [ 0.0003701400000000, 0.0000667300000000, -0.0001561100000000 ] - [ 0.0003701400000000, -0.0000667300000000, -0.0001561100000000 ] - [ 0.0061204400000000, 0.0000000000000000, 0.0006291300000000 ] - [ 0.0000065100000000, 0.0000000000000000, 0.0002391500000000 ] - [ 0.0001968600000000, 0.0001414300000000, -0.0001728300000000 ] - [ 0.0001968600000000, -0.0001414300000000, -0.0001728300000000 ] - [ 0.0001452600000000, 0.0000000000000000, -0.0000545100000000 ] - [ 0.0000286000000000, 0.0000000000000000, -0.0002455600000000 ] - [ -0.0000543100000000, -0.0000004600000000, 0.0002392900000000 ] - [ -0.0000543100000000, 0.0000004600000000, 0.0002392900000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000932900000000, 0.0000000000000000, 0.0013075200000000 ] - [ -0.0004244200000000, 0.0000000000000000, 0.0001262600000000 ] - [ 0.0004668600000000, -0.0000468900000000, -0.0002446500000000 ] - [ 0.0004668600000000, 0.0000468900000000, -0.0002446500000000 ] - [ 0.0005238700000000, -0.0000677900000000, 0.0001938800000000 ] - [ 0.0005238700000000, 0.0000677900000000, 0.0001938800000000 ] - [ -0.0196764700000000, 0.0000000000000000, 0.0173839100000000 ] - [ -0.0004228200000000, 0.0000000000000000, -0.0001863800000000 ] - [ 0.0002656900000000, 0.0000174300000000, 0.0002231400000000 ] - [ 0.0002656900000000, -0.0000174300000000, 0.0002231400000000 ] - [ 0.0006523400000000, 0.0000000000000000, -0.0003803800000000 ] - [ -0.0002212600000000, 0.0000000000000000, -0.0001439000000000 ] - [ 0.0002255700000000, -0.0000769600000000, -0.0002275900000000 ] - [ 0.0002255700000000, 0.0000769600000000, -0.0002275900000000 ] - [ -0.0265076300000000, 0.0000000000000000, -0.0020369500000000 ] - [ -0.0002085600000000, 0.0000000000000000, 0.0001986000000000 ] - [ -0.0037053300000000, -0.0030550600000000, -0.0000628700000000 ] - [ -0.0002099900000000, 0.0001609200000000, 0.0000308300000000 ] - [ -0.0000752200000000, -0.0001244600000000, -0.0002616600000000 ] - [ 0.0000264200000000, 0.0002147600000000, -0.0001448500000000 ] - [ 0.0013426500000000, 0.0004362800000000, -0.0004182500000000 ] - [ -0.0000482800000000, -0.0002071800000000, -0.0001638500000000 ] - [ 0.0000171000000000, -0.0001679000000000, 0.0001620300000000 ] - [ -0.0000717500000000, -0.0005571200000000, 0.0002380500000000 ] - [ 0.0009945100000000, -0.0004157000000000, 0.0000151200000000 ] - [ 0.0002170800000000, 0.0001769700000000, -0.0000512600000000 ] - [ 0.0003900300000000, 0.0000000000000000, -0.0002199600000000 ] - [ -0.0000184500000000, 0.0000000000000000, -0.0003030300000000 ] - [ -0.0003713400000000, -0.0000720900000000, -0.0002718600000000 ] - [ 0.0001329300000000, -0.0001151300000000, 0.0000932600000000 ] - [ -0.0001655300000000, -0.0001433900000000, -0.0000611600000000 ] - [ -0.0001488200000000, 0.0000171000000000, 0.0001803600000000 ] - [ -0.0002099900000000, -0.0001609200000000, 0.0000308300000000 ] - [ -0.0037053300000000, 0.0030550600000000, -0.0000628700000000 ] - [ 0.0009945100000000, 0.0004157000000000, 0.0000151200000000 ] - [ 0.0002170800000000, -0.0001769700000000, -0.0000512600000000 ] - [ -0.0001488200000000, -0.0000171000000000, 0.0001803600000000 ] - [ -0.0001655300000000, 0.0001433900000000, -0.0000611600000000 ] - [ -0.0003713400000000, 0.0000720900000000, -0.0002718600000000 ] - [ 0.0001329300000000, 0.0001151300000000, 0.0000932600000000 ] - [ 0.0013426500000000, -0.0004362800000000, -0.0004182500000000 ] - [ -0.0000482800000000, 0.0002071800000000, -0.0001638500000000 ] - [ -0.0000717500000000, 0.0005571200000000, 0.0002380500000000 ] - [ 0.0000171000000000, 0.0001679000000000, 0.0001620300000000 ] - [ -0.0025384900000000, 0.0021758500000000, -0.0019244500000000 ] - [ 0.0000310700000000, -0.0002085400000000, 0.0001453600000000 ] - [ 0.0000264200000000, -0.0002147600000000, -0.0001448500000000 ] - [ -0.0000752200000000, 0.0001244600000000, -0.0002616600000000 ] - [ -0.0000064200000000, -0.0005648900000000, -0.0002791400000000 ] - [ -0.0000064200000000, 0.0005648900000000, -0.0002791400000000 ] - [ -0.0009491100000000, 0.0000000000000000, 0.0003989800000000 ] - [ -0.0000395600000000, 0.0000000000000000, 0.0002779200000000 ] - [ 0.0000019700000000, 0.0004977600000000, 0.0004276800000000 ] - [ 0.0000019700000000, -0.0004977600000000, 0.0004276800000000 ] - [ -0.0025384900000000, -0.0021758500000000, -0.0019244500000000 ] - [ 0.0000310700000000, 0.0002085400000000, 0.0001453600000000 ] - [ -0.0017121300000000, 0.0000000000000000, 0.0019995700000000 ] - [ -0.0001166600000000, 0.0000000000000000, 0.0000174100000000 ] - [ -0.0000820000000000, 0.0000207300000000, -0.0000804200000000 ] - [ -0.0000820000000000, -0.0000207300000000, -0.0000804200000000 ] - [ -0.0003375300000000, 0.0000000000000000, 0.0003119100000000 ] - [ -0.0000916000000000, 0.0000000000000000, -0.0000265600000000 ] - [ 0.0004247500000000, 0.0001127700000000, -0.0000561800000000 ] - [ 0.0004247500000000, -0.0001127700000000, -0.0000561800000000 ] - [ -0.0029810900000000, -0.0008949300000000, -0.0011321300000000 ] - [ -0.0003575600000000, -0.0000988300000000, -0.0001341500000000 ] - [ 0.0004956000000000, -0.0000492500000000, 0.0003454700000000 ] - [ 0.0003526200000000, -0.0001422000000000, 0.0001685000000000 ] - [ -0.0008452400000000, 0.0000081000000000, 0.0015373600000000 ] - [ -0.0003269400000000, 0.0001155200000000, 0.0001307600000000 ] - [ 0.0002725800000000, 0.0001067000000000, -0.0001770500000000 ] - [ 0.0001809700000000, 0.0000892000000000, -0.0001349500000000 ] - [ 0.0003526200000000, 0.0001422000000000, 0.0001685000000000 ] - [ 0.0004956000000000, 0.0000492500000000, 0.0003454700000000 ] - [ -0.0029810900000000, 0.0008949300000000, -0.0011321300000000 ] - [ -0.0003575600000000, 0.0000988300000000, -0.0001341500000000 ] - [ 0.0001809700000000, -0.0000892000000000, -0.0001349500000000 ] - [ 0.0002725800000000, -0.0001067000000000, -0.0001770500000000 ] - [ -0.0008452400000000, -0.0000081000000000, 0.0015373600000000 ] - [ -0.0003269400000000, -0.0001155200000000, 0.0001307600000000 ] - [ 0.0700647000000000, 0.0000000000000000, -0.0134624700000000 ] - [ -0.0000503200000000, 0.0000000000000000, 0.0001685800000000 ] - [ -0.0000520200000000, 0.0000367300000000, -0.0001130300000000 ] - [ -0.0000520200000000, -0.0000367300000000, -0.0001130300000000 ] - [ -0.0007524600000000, 0.0000000000000000, -0.0007298100000000 ] - [ 0.0000035800000000, 0.0000000000000000, -0.0001604200000000 ] - [ 0.0000945700000000, -0.0001326800000000, 0.0003897600000000 ] - [ 0.0000945700000000, 0.0001326800000000, 0.0003897600000000 ] - [ -0.0002559100000000, 0.0000000000000000, -0.0000788900000000 ] - [ -0.0000357400000000, 0.0000000000000000, -0.0002315400000000 ] - [ 0.0001417500000000, 0.0000725100000000, 0.0001006600000000 ] - [ 0.0001417500000000, -0.0000725100000000, 0.0001006600000000 ] - [ -0.0003726600000000, 0.0000000000000000, -0.0000654600000000 ] - [ -0.0000327900000000, 0.0000000000000000, 0.0002263800000000 ] - [ -0.0002952900000000, -0.0000666300000000, -0.0002877900000000 ] - [ -0.0002952900000000, 0.0000666300000000, -0.0002877900000000 ] - [ -0.0061724700000000, 0.0000000000000000, -0.0001499000000000 ] - [ 0.0000026300000000, 0.0000000000000000, 0.0002390600000000 ] - [ -0.0002050200000000, -0.0001403700000000, -0.0003051400000000 ] - [ -0.0002050200000000, 0.0001403700000000, -0.0003051400000000 ] - [ -0.0001360300000000, 0.0000000000000000, -0.0004259000000000 ] - [ -0.0000197700000000, 0.0000000000000000, -0.0002328600000000 ] - [ 0.0000449800000000, 0.0000005400000000, 0.0002393600000000 ] - [ 0.0000449800000000, -0.0000005400000000, 0.0002393600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004151300000000, 0.0012511700000000, 0.0001528400000000 ] - [ -0.0004162100000000, -0.0001505600000000, 0.0001502500000000 ] - [ 0.0003623600000000, -0.0001434500000000, 0.0000107500000000 ] - [ 0.0004699600000000, -0.0001347700000000, -0.0003188700000000 ] - [ 0.0003835800000000, 0.0000765100000000, -0.0000300400000000 ] - [ 0.0004489600000000, 0.0000763100000000, 0.0003307600000000 ] - [ -0.0003822900000000, 0.0013261600000000, -0.0002117800000000 ] - [ -0.0004161200000000, -0.0001247400000000, -0.0001509200000000 ] - [ 0.0000730400000000, 0.0000333100000000, 0.0003331400000000 ] - [ 0.0003621500000000, 0.0000324800000000, 0.0000253400000000 ] - [ -0.0002189200000000, 0.0015863900000000, -0.0001785600000000 ] - [ -0.0002184500000000, -0.0002465500000000, -0.0001793300000000 ] - [ 0.0004012500000000, -0.0001611100000000, -0.0007227800000000 ] - [ 0.0000367600000000, -0.0001594000000000, 0.0003680600000000 ] - [ -0.0002699100000000, 0.0034892000000000, 0.0001572600000000 ] - [ -0.0002184400000000, -0.0001824600000000, 0.0001795300000000 ] - [ 0.0017551300000000, 0.0048198000000000, -0.0000127100000000 ] - [ 0.0000345800000000, -0.0002988300000000, 0.0001404000000000 ] - [ 0.0001392300000000, 0.0004165000000000, -0.0000963300000000 ] - [ 0.0000054000000000, -0.0000358300000000, -0.0001445800000000 ] - [ -0.0000778400000000, -0.0000145400000000, -0.0001742900000000 ] - [ -0.0000336300000000, -0.0004327900000000, -0.0001544500000000 ] - [ 0.0000329900000000, -0.0004394900000000, 0.0001118800000000 ] - [ 0.0002129300000000, -0.0000150300000000, 0.0001190000000000 ] - [ 0.0000857700000000, 0.0002705000000000, 0.0002597900000000 ] - [ 0.0001515400000000, -0.0001028900000000, -0.0000746200000000 ] - [ -0.0000233800000000, 0.0000950600000000, -0.0003052000000000 ] - [ -0.0000244300000000, -0.0001926100000000, -0.0003074200000000 ] - [ 0.0003017900000000, 0.0001780900000000, 0.0001513300000000 ] - [ 0.0002185400000000, -0.0004587400000000, 0.0000973600000000 ] - [ -0.0001429800000000, -0.0004171400000000, -0.0000612700000000 ] - [ -0.0001696500000000, 0.0001619800000000, -0.0002558100000000 ] - [ -0.0003689300000000, -0.0005758400000000, -0.0000005300000000 ] - [ -0.0022229200000000, 0.0046595400000000, 0.0001342400000000 ] - [ 0.0002553600000000, 0.0000000000000000, -0.0003995100000000 ] - [ 0.0001836100000000, -0.0003809900000000, -0.0000638400000000 ] - [ -0.0001665300000000, 0.0004406800000000, 0.0001168700000000 ] - [ -0.0001922100000000, -0.0001381800000000, -0.0000780100000000 ] - [ 0.0000339400000000, 0.0004549000000000, -0.0000132800000000 ] - [ 0.0001164700000000, -0.0001818300000000, 0.0000410500000000 ] - [ 0.0000304900000000, 0.0003973100000000, -0.0000995600000000 ] - [ -0.0000191100000000, -0.0000150300000000, -0.0001148800000000 ] - [ -0.0001645600000000, 0.0004079500000000, 0.0001520300000000 ] - [ 0.0000193800000000, -0.0000208800000000, 0.0001581100000000 ] - [ -0.0017365000000000, 0.0055052500000000, -0.0044294100000000 ] - [ -0.0000584900000000, -0.0005879500000000, -0.0000062800000000 ] - [ 0.0000484700000000, -0.0004543200000000, -0.0001244300000000 ] - [ -0.0000847800000000, -0.0000036800000000, -0.0001729500000000 ] - [ 0.0002199000000000, -0.0004375300000000, -0.0003168700000000 ] - [ -0.0001721700000000, -0.0004357600000000, -0.0002973900000000 ] - [ -0.0000251000000000, -0.0001219400000000, 0.0003245700000000 ] - [ -0.0000244100000000, -0.0001977100000000, 0.0003077600000000 ] - [ -0.0001216600000000, -0.0002488200000000, 0.0004104500000000 ] - [ 0.0001722900000000, -0.0002473700000000, 0.0002039400000000 ] - [ 0.0017469100000000, 0.0060451300000000, 0.0048793200000000 ] - [ 0.0000063700000000, -0.0001697900000000, 0.0002751200000000 ] - [ -0.0000992900000000, -0.0003421400000000, 0.0000125100000000 ] - [ -0.0001010900000000, 0.0002319100000000, 0.0000137500000000 ] - [ 0.0001086300000000, 0.0001279800000000, -0.0001090100000000 ] - [ 0.0000930500000000, 0.0001276900000000, 0.0001357400000000 ] - [ -0.0000995100000000, -0.0004007800000000, -0.0000140500000000 ] - [ -0.0001008300000000, 0.0002971000000000, -0.0000132600000000 ] - [ 0.0000344400000000, 0.0014454800000000, -0.0001367800000000 ] - [ 0.0001672700000000, 0.0014502800000000, 0.0001095300000000 ] - [ 0.0016619800000000, -0.0000523300000000, 0.0007207100000000 ] - [ -0.0003994800000000, 0.0001940000000000, -0.0001325600000000 ] - [ 0.0003279300000000, -0.0002076800000000, 0.0008462700000000 ] - [ 0.0002760000000000, -0.0000177300000000, 0.0001974300000000 ] - [ 0.0006998800000000, -0.0008411200000000, -0.0010255500000000 ] - [ -0.0004736600000000, 0.0003724400000000, 0.0002341500000000 ] - [ 0.0003639900000000, 0.0002455300000000, -0.0001100100000000 ] - [ 0.0002750600000000, 0.0000304800000000, -0.0001216200000000 ] - [ 0.0003907300000000, 0.0001969700000000, 0.0000532000000000 ] - [ 0.0003446900000000, -0.0000056300000000, -0.0005778500000000 ] - [ -0.0023430500000000, 0.0001648000000000, -0.0009745000000000 ] - [ -0.0002686200000000, 0.0004051400000000, -0.0001208600000000 ] - [ 0.0003940700000000, -0.0001815200000000, -0.0001325700000000 ] - [ 0.0003046700000000, 0.0000346600000000, -0.0001435300000000 ] - [ -0.0013664600000000, -0.0010511600000000, 0.0012798600000000 ] - [ -0.0001954500000000, 0.0001619100000000, 0.0000202000000000 ] - [ 0.0000984700000000, -0.0277971000000000, 0.0000428300000000 ] - [ -0.0000076500000000, 0.0005364900000000, 0.0001519700000000 ] - [ -0.0000300900000000, 0.0000551100000000, -0.0000323800000000 ] - [ 0.0000443700000000, 0.0000550200000000, -0.0002729400000000 ] - [ -0.0000075100000000, -0.0007096700000000, -0.0001536400000000 ] - [ -0.0000076300000000, 0.0002170300000000, -0.0001526100000000 ] - [ 0.0001407100000000, 0.0001637300000000, 0.0001874600000000 ] - [ -0.0001250900000000, 0.0001654500000000, 0.0001174300000000 ] - [ -0.0000373500000000, -0.0003742900000000, -0.0002201500000000 ] - [ -0.0000364900000000, 0.0002335800000000, -0.0002224200000000 ] - [ -0.0000251400000000, 0.0004294800000000, 0.0001691000000000 ] - [ 0.0000966700000000, 0.0004297500000000, 0.0002744100000000 ] - [ -0.0000413100000000, -0.0004485800000000, 0.0002259800000000 ] - [ -0.0000362600000000, 0.0003123300000000, 0.0002218600000000 ] - [ 0.0001224100000000, 0.0003005000000000, -0.0001617300000000 ] - [ -0.0000507600000000, 0.0003001800000000, -0.0002826500000000 ] - [ -0.0000131600000000, -0.0004873600000000, 0.0002374300000000 ] - [ 0.0000045100000000, 0.0002714500000000, 0.0002388300000000 ] - [ 0.0001498500000000, 0.0002621200000000, -0.0000965300000000 ] - [ -0.0001585000000000, 0.0002641600000000, -0.0003804700000000 ] - [ 0.0000057200000000, -0.0008619800000000, -0.0002401900000000 ] - [ 0.0000043700000000, 0.0003232000000000, -0.0002386900000000 ] - [ -0.0000648100000000, 0.0000896500000000, 0.0001763000000000 ] - [ 0.0000553300000000, 0.0000877800000000, 0.0003043500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005163300000000, 0.0000000000000000, 0.0005165000000000 ] - [ -0.0004474200000000, 0.0000000000000000, 0.0001611800000000 ] - [ 0.0003838800000000, -0.0004146600000000, -0.0004853700000000 ] - [ 0.0003838800000000, 0.0004146600000000, -0.0004853700000000 ] - [ 0.0004495500000000, -0.0000539000000000, 0.0001732600000000 ] - [ 0.0004495500000000, 0.0000539000000000, 0.0001732600000000 ] - [ -0.0171500700000000, 0.0000000000000000, 0.0226733500000000 ] - [ -0.0004616100000000, 0.0000000000000000, -0.0001309700000000 ] - [ 0.0002835300000000, -0.0000805700000000, 0.0000507200000000 ] - [ 0.0002835300000000, 0.0000805700000000, 0.0000507200000000 ] - [ 0.0003286200000000, 0.0000000000000000, -0.0014139200000000 ] - [ -0.0002160200000000, 0.0000000000000000, -0.0002399700000000 ] - [ 0.0003223500000000, -0.0003019500000000, 0.0001675500000000 ] - [ 0.0003223500000000, 0.0003019500000000, 0.0001675500000000 ] - [ 0.0032227900000000, 0.0000000000000000, 0.0034300500000000 ] - [ -0.0001724900000000, 0.0000000000000000, 0.0002259000000000 ] - [ 0.0000818200000000, 0.0008210100000000, 0.0009034300000000 ] - [ -0.0001734600000000, 0.0001174800000000, 0.0001366900000000 ] - [ 0.0000327500000000, -0.0000877000000000, -0.0003969800000000 ] - [ 0.0000530300000000, 0.0002374000000000, -0.0001574400000000 ] - [ 0.0004197200000000, -0.0002784800000000, 0.0003404500000000 ] - [ -0.0000339300000000, -0.0002108900000000, -0.0001203900000000 ] - [ 0.0000306600000000, -0.0002268800000000, 0.0001173900000000 ] - [ -0.0002246200000000, -0.0001549900000000, 0.0000709300000000 ] - [ 0.0004091000000000, 0.0007160000000000, 0.0003267200000000 ] - [ 0.0001703200000000, 0.0001208700000000, -0.0000187900000000 ] - [ 0.0003042600000000, 0.0000000000000000, -0.0007370100000000 ] - [ -0.0000205100000000, 0.0000000000000000, -0.0003328700000000 ] - [ -0.0001528200000000, -0.0000193500000000, -0.0006654800000000 ] - [ 0.0001836700000000, -0.0000901500000000, -0.0000405200000000 ] - [ -0.0002237700000000, -0.0001431900000000, -0.0001334300000000 ] - [ -0.0003047200000000, -0.0002059400000000, -0.0002479100000000 ] - [ -0.0001734600000000, -0.0001174800000000, 0.0001366900000000 ] - [ 0.0000818200000000, -0.0008210100000000, 0.0009034300000000 ] - [ 0.0004091000000000, -0.0007160000000000, 0.0003267200000000 ] - [ 0.0001703200000000, -0.0001208700000000, -0.0000187900000000 ] - [ -0.0003047200000000, 0.0002059400000000, -0.0002479100000000 ] - [ -0.0002237700000000, 0.0001431900000000, -0.0001334300000000 ] - [ -0.0001528200000000, 0.0000193500000000, -0.0006654800000000 ] - [ 0.0001836700000000, 0.0000901500000000, -0.0000405200000000 ] - [ 0.0004197200000000, 0.0002784800000000, 0.0003404500000000 ] - [ -0.0000339300000000, 0.0002108900000000, -0.0001203900000000 ] - [ -0.0002246200000000, 0.0001549900000000, 0.0000709300000000 ] - [ 0.0000306600000000, 0.0002268800000000, 0.0001173900000000 ] - [ 0.0014260200000000, -0.0052038500000000, 0.0067844200000000 ] - [ -0.0000095400000000, -0.0002469600000000, 0.0002120900000000 ] - [ 0.0000530300000000, -0.0002374000000000, -0.0001574400000000 ] - [ 0.0000327500000000, 0.0000877000000000, -0.0003969800000000 ] - [ -0.0000103500000000, 0.0000555000000000, -0.0002190000000000 ] - [ -0.0000103500000000, -0.0000555000000000, -0.0002190000000000 ] - [ 0.0001673700000000, 0.0000000000000000, 0.0137048600000000 ] - [ -0.0000060500000000, 0.0000000000000000, 0.0003513300000000 ] - [ 0.0000570600000000, 0.0006793700000000, 0.0003802000000000 ] - [ 0.0000570600000000, -0.0006793700000000, 0.0003802000000000 ] - [ 0.0014260200000000, 0.0052038500000000, 0.0067844200000000 ] - [ -0.0000095400000000, 0.0002469600000000, 0.0002120900000000 ] - [ -0.0031535500000000, 0.0000000000000000, 0.0023009000000000 ] - [ -0.0001196000000000, 0.0000000000000000, -0.0000163400000000 ] - [ -0.0000064900000000, -0.0000953500000000, 0.0000874900000000 ] - [ -0.0000064900000000, 0.0000953500000000, 0.0000874900000000 ] - [ 0.0005002600000000, 0.0000000000000000, 0.0007651400000000 ] - [ -0.0001235400000000, 0.0000000000000000, 0.0000286600000000 ] - [ 0.0000848000000000, -0.0002097000000000, -0.0003342500000000 ] - [ 0.0000848000000000, 0.0002097000000000, -0.0003342500000000 ] - [ 0.0001006300000000, 0.0001257900000000, -0.0007102100000000 ] - [ -0.0003089300000000, -0.0001565300000000, -0.0001706500000000 ] - [ 0.0005271500000000, 0.0005167300000000, 0.0010585000000000 ] - [ 0.0003117400000000, -0.0003980800000000, -0.0000281600000000 ] - [ -0.0021298700000000, -0.0005549100000000, 0.0018848900000000 ] - [ -0.0003609000000000, 0.0001911800000000, 0.0001769200000000 ] - [ 0.0003110500000000, 0.0001874900000000, -0.0001072500000000 ] - [ 0.0002257700000000, -0.0000765000000000, 0.0000217000000000 ] - [ 0.0003117400000000, 0.0003980800000000, -0.0000281600000000 ] - [ 0.0005271500000000, -0.0005167300000000, 0.0010585000000000 ] - [ 0.0001006300000000, -0.0001257900000000, -0.0007102100000000 ] - [ -0.0003089300000000, 0.0001565300000000, -0.0001706500000000 ] - [ 0.0002257700000000, 0.0000765000000000, 0.0000217000000000 ] - [ 0.0003110500000000, -0.0001874900000000, -0.0001072500000000 ] - [ -0.0021298700000000, 0.0005549100000000, 0.0018848900000000 ] - [ -0.0003609000000000, -0.0001911800000000, 0.0001769200000000 ] - [ 0.0135981500000000, 0.0000000000000000, -0.0608800900000000 ] - [ -0.0000238000000000, 0.0000000000000000, 0.0000045800000000 ] - [ -0.0000322400000000, 0.0001201900000000, -0.0001998900000000 ] - [ -0.0000322400000000, -0.0001201900000000, -0.0001998900000000 ] - [ -0.0005854200000000, 0.0000000000000000, -0.0004114800000000 ] - [ -0.0000151500000000, 0.0000000000000000, -0.0001340500000000 ] - [ 0.0002442000000000, -0.0000350300000000, 0.0005848500000000 ] - [ 0.0002442000000000, 0.0000350300000000, 0.0005848500000000 ] - [ -0.0001677000000000, 0.0000000000000000, -0.0005860600000000 ] - [ -0.0000228100000000, 0.0000000000000000, -0.0002109900000000 ] - [ 0.0001200400000000, -0.0003386900000000, 0.0004387400000000 ] - [ 0.0001200400000000, 0.0003386900000000, 0.0004387400000000 ] - [ 0.0001339500000000, 0.0000000000000000, 0.0006062200000000 ] - [ -0.0000039600000000, 0.0000000000000000, 0.0002061800000000 ] - [ 0.0000424000000000, 0.0000002200000000, -0.0003416100000000 ] - [ 0.0000424000000000, -0.0000002200000000, -0.0003416100000000 ] - [ 0.0003927900000000, 0.0000000000000000, -0.0001090700000000 ] - [ 0.0000200100000000, 0.0000000000000000, 0.0002374600000000 ] - [ 0.0000099600000000, 0.0000343700000000, -0.0003164400000000 ] - [ 0.0000099600000000, -0.0000343700000000, -0.0003164400000000 ] - [ -0.0001819300000000, 0.0000000000000000, 0.0007498900000000 ] - [ 0.0000513400000000, 0.0000000000000000, -0.0002270600000000 ] - [ 0.0000245900000000, -0.0000115300000000, 0.0005106500000000 ] - [ 0.0000245900000000, 0.0000115300000000, 0.0005106500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003215600000000, 0.0000000000000000, -0.0002091600000000 ] - [ -0.0003853600000000, 0.0000000000000000, 0.0001397000000000 ] - [ 0.0004488000000000, 0.0004131600000000, 0.0001823300000000 ] - [ 0.0004488000000000, -0.0004131600000000, 0.0001823300000000 ] - [ 0.0003829900000000, 0.0000544300000000, 0.0001269900000000 ] - [ 0.0003829900000000, -0.0000544300000000, 0.0001269900000000 ] - [ 0.0156821600000000, 0.0000000000000000, -0.0226094600000000 ] - [ -0.0003708700000000, 0.0000000000000000, -0.0001698500000000 ] - [ 0.0001553400000000, 0.0000808600000000, 0.0003088800000000 ] - [ 0.0001553400000000, -0.0000808600000000, 0.0003088800000000 ] - [ -0.0007601400000000, 0.0000000000000000, 0.0010551400000000 ] - [ -0.0002211100000000, 0.0000000000000000, -0.0001185600000000 ] - [ 0.0001126500000000, 0.0003020300000000, -0.0005264600000000 ] - [ 0.0001126500000000, -0.0003020300000000, -0.0005264600000000 ] - [ -0.0037579100000000, 0.0000000000000000, -0.0031365300000000 ] - [ -0.0002647300000000, 0.0000000000000000, 0.0001327600000000 ] - [ -0.0004144900000000, -0.0005299500000000, -0.0007550500000000 ] - [ -0.0001588400000000, 0.0001617700000000, 0.0000023400000000 ] - [ 0.0000187200000000, 0.0005090500000000, 0.0001254100000000 ] - [ -0.0000018500000000, 0.0001793700000000, -0.0001129100000000 ] - [ -0.0004665000000000, -0.0001363500000000, -0.0006132100000000 ] - [ -0.0000181100000000, -0.0002055300000000, -0.0001494000000000 ] - [ 0.0000223100000000, -0.0001899500000000, 0.0001521500000000 ] - [ 0.0002785000000000, -0.0002576400000000, 0.0001952200000000 ] - [ -0.0000757400000000, -0.0004396300000000, -0.0004663300000000 ] - [ 0.0001627200000000, 0.0001575200000000, -0.0001208100000000 ] - [ -0.0003551100000000, 0.0000000000000000, 0.0001191300000000 ] - [ -0.0000290500000000, 0.0000000000000000, -0.0002819800000000 ] - [ 0.0004874100000000, -0.0002589300000000, 0.0008055600000000 ] - [ 0.0001497600000000, -0.0001893100000000, 0.0001807700000000 ] - [ -0.0001106000000000, -0.0001354500000000, -0.0000057600000000 ] - [ -0.0000320000000000, -0.0000725400000000, 0.0001111100000000 ] - [ -0.0001588400000000, -0.0001617700000000, 0.0000023400000000 ] - [ -0.0004144900000000, 0.0005299500000000, -0.0007550500000000 ] - [ -0.0000757400000000, 0.0004396300000000, -0.0004663300000000 ] - [ 0.0001627200000000, -0.0001575200000000, -0.0001208100000000 ] - [ -0.0000320000000000, 0.0000725400000000, 0.0001111100000000 ] - [ -0.0001106000000000, 0.0001354500000000, -0.0000057600000000 ] - [ 0.0004874100000000, 0.0002589300000000, 0.0008055600000000 ] - [ 0.0001497600000000, 0.0001893100000000, 0.0001807700000000 ] - [ -0.0004665000000000, 0.0001363500000000, -0.0006132100000000 ] - [ -0.0000181100000000, 0.0002055300000000, -0.0001494000000000 ] - [ 0.0002785000000000, 0.0002576400000000, 0.0001952200000000 ] - [ 0.0000223100000000, 0.0001899500000000, 0.0001521500000000 ] - [ -0.0014253600000000, 0.0046268700000000, -0.0063865900000000 ] - [ -0.0000419500000000, -0.0001702400000000, 0.0000577200000000 ] - [ -0.0000018500000000, -0.0001793700000000, -0.0001129100000000 ] - [ 0.0000187200000000, -0.0005090500000000, 0.0001254100000000 ] - [ 0.0000589900000000, -0.0000601500000000, -0.0003957200000000 ] - [ 0.0000589900000000, 0.0000601500000000, -0.0003957200000000 ] - [ -0.0002072600000000, 0.0000000000000000, -0.0136278200000000 ] - [ -0.0000437000000000, 0.0000000000000000, 0.0002622800000000 ] - [ -0.0000071100000000, -0.0006785100000000, 0.0002358000000000 ] - [ -0.0000071100000000, 0.0006785100000000, 0.0002358000000000 ] - [ -0.0014253600000000, -0.0046268700000000, -0.0063865900000000 ] - [ -0.0000419500000000, 0.0001702400000000, 0.0000577200000000 ] - [ 0.0029636900000000, 0.0000000000000000, -0.0022896700000000 ] - [ -0.0000819000000000, 0.0000000000000000, 0.0000437700000000 ] - [ 0.0002068700000000, 0.0000963100000000, -0.0000629000000000 ] - [ 0.0002068700000000, -0.0000963100000000, -0.0000629000000000 ] - [ -0.0007083900000000, 0.0000000000000000, -0.0007978200000000 ] - [ -0.0000782400000000, 0.0000000000000000, -0.0000549300000000 ] - [ 0.0001175900000000, 0.0002115600000000, 0.0003054500000000 ] - [ 0.0001175900000000, -0.0002115600000000, 0.0003054500000000 ] - [ -0.0007902800000000, -0.0003436800000000, 0.0004453900000000 ] - [ -0.0003597800000000, -0.0000540800000000, -0.0000825700000000 ] - [ 0.0001395300000000, -0.0007279200000000, -0.0008118400000000 ] - [ 0.0003571200000000, 0.0001880100000000, 0.0002832100000000 ] - [ 0.0014491300000000, 0.0007504400000000, -0.0016222000000000 ] - [ -0.0003082300000000, 0.0000199400000000, 0.0000754800000000 ] - [ 0.0003577500000000, 0.0000238200000000, -0.0001462100000000 ] - [ 0.0004436200000000, 0.0002877700000000, -0.0002738900000000 ] - [ 0.0003571200000000, -0.0001880100000000, 0.0002832100000000 ] - [ 0.0001395300000000, 0.0007279200000000, -0.0008118400000000 ] - [ -0.0007902800000000, 0.0003436800000000, 0.0004453900000000 ] - [ -0.0003597800000000, 0.0000540800000000, -0.0000825700000000 ] - [ 0.0004436200000000, -0.0002877700000000, -0.0002738900000000 ] - [ 0.0003577500000000, -0.0000238200000000, -0.0001462100000000 ] - [ 0.0014491300000000, -0.0007504400000000, -0.0016222000000000 ] - [ -0.0003082300000000, -0.0000199400000000, 0.0000754800000000 ] - [ -0.0129133900000000, 0.0000000000000000, 0.0611887300000000 ] - [ 0.0000088000000000, 0.0000000000000000, 0.0003017800000000 ] - [ 0.0000473100000000, -0.0001204500000000, -0.0001043600000000 ] - [ 0.0000473100000000, 0.0001204500000000, -0.0001043600000000 ] - [ 0.0005698600000000, 0.0000000000000000, 0.0001051600000000 ] - [ 0.0000003500000000, 0.0000000000000000, -0.0001713500000000 ] - [ -0.0002306200000000, 0.0000349600000000, -0.0002809700000000 ] - [ -0.0002306200000000, -0.0000349600000000, -0.0002809700000000 ] - [ 0.0001032000000000, 0.0000000000000000, 0.0001352700000000 ] - [ -0.0000501600000000, 0.0000000000000000, -0.0002336200000000 ] - [ -0.0000464500000000, 0.0003394000000000, 0.0000059800000000 ] - [ -0.0000464500000000, -0.0003394000000000, 0.0000059800000000 ] - [ -0.0001930200000000, 0.0000000000000000, -0.0001346800000000 ] - [ -0.0000690100000000, 0.0000000000000000, 0.0002374300000000 ] - [ 0.0000288400000000, 0.0000008300000000, -0.0001020500000000 ] - [ 0.0000288400000000, -0.0000008300000000, -0.0001020500000000 ] - [ -0.0004193000000000, 0.0000000000000000, 0.0005795100000000 ] - [ -0.0000108900000000, 0.0000000000000000, 0.0002408200000000 ] - [ -0.0000185300000000, -0.0000328700000000, -0.0001608900000000 ] - [ -0.0000185300000000, 0.0000328700000000, -0.0001608900000000 ] - [ 0.0001839700000000, 0.0000000000000000, -0.0012277500000000 ] - [ -0.0000419100000000, 0.0000000000000000, -0.0002513300000000 ] - [ -0.0000340500000000, 0.0000106100000000, -0.0000331600000000 ] - [ -0.0000340500000000, -0.0000106100000000, -0.0000331600000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025243000000000, 0.0000000000000000, -0.0009416200000000 ] - [ -0.0003982000000000, 0.0000000000000000, 0.0001380700000000 ] - [ 0.0003554400000000, -0.0002097900000000, -0.0003945800000000 ] - [ 0.0003554400000000, 0.0002097900000000, -0.0003945800000000 ] - [ 0.0006423400000000, 0.0002662200000000, -0.0002914500000000 ] - [ 0.0006423400000000, -0.0002662200000000, -0.0002914500000000 ] - [ -0.0004020100000000, 0.0000000000000000, -0.0001611100000000 ] - [ -0.0004130700000000, 0.0000000000000000, -0.0001586900000000 ] - [ 0.0000292300000000, 0.0003673700000000, 0.0007213100000000 ] - [ 0.0000292300000000, -0.0003673700000000, 0.0007213100000000 ] - [ -0.0005538900000000, 0.0000000000000000, -0.0014707000000000 ] - [ -0.0002365700000000, 0.0000000000000000, -0.0001846500000000 ] - [ 0.0005830100000000, -0.0002158200000000, 0.0000079000000000 ] - [ 0.0005830100000000, 0.0002158200000000, 0.0000079000000000 ] - [ -0.0004427000000000, 0.0000000000000000, 0.0008089300000000 ] - [ -0.0001988900000000, 0.0000000000000000, 0.0001708300000000 ] - [ -0.0003059000000000, 0.0000674300000000, 0.0001130700000000 ] - [ -0.0002166400000000, 0.0001272900000000, 0.0000883700000000 ] - [ 0.0008387400000000, -0.0008981600000000, 0.0003446300000000 ] - [ 0.0001694400000000, 0.0002179800000000, -0.0001260000000000 ] - [ -0.0001051500000000, -0.0001733300000000, -0.0001219700000000 ] - [ -0.0000184400000000, -0.0002486300000000, -0.0001361100000000 ] - [ -0.0000491300000000, -0.0002228400000000, 0.0001352800000000 ] - [ -0.0004147600000000, 0.0002125200000000, 0.0001647100000000 ] - [ 0.0001059500000000, 0.0000853500000000, -0.0001815300000000 ] - [ 0.0001566000000000, 0.0001920600000000, -0.0001029700000000 ] - [ 0.0037488400000000, 0.0000000000000000, -0.0000083700000000 ] - [ -0.0000087300000000, 0.0000000000000000, -0.0003125200000000 ] - [ 0.0017880900000000, 0.0000930800000000, -0.0002354400000000 ] - [ 0.0001329500000000, -0.0000862400000000, 0.0000528700000000 ] - [ -0.0000706800000000, -0.0001519500000000, -0.0000462100000000 ] - [ 0.0003911600000000, -0.0004192500000000, 0.0006038200000000 ] - [ -0.0002166400000000, -0.0001272900000000, 0.0000883700000000 ] - [ -0.0003059000000000, -0.0000674300000000, 0.0001130700000000 ] - [ 0.0001059500000000, -0.0000853500000000, -0.0001815300000000 ] - [ 0.0001566000000000, -0.0001920600000000, -0.0001029700000000 ] - [ 0.0003911600000000, 0.0004192500000000, 0.0006038200000000 ] - [ -0.0000706800000000, 0.0001519500000000, -0.0000462100000000 ] - [ 0.0017880900000000, -0.0000930800000000, -0.0002354400000000 ] - [ 0.0001329500000000, 0.0000862400000000, 0.0000528700000000 ] - [ -0.0001051500000000, 0.0001733300000000, -0.0001219700000000 ] - [ -0.0000184400000000, 0.0002486300000000, -0.0001361100000000 ] - [ -0.0004147600000000, -0.0002125200000000, 0.0001647100000000 ] - [ -0.0000491300000000, 0.0002228400000000, 0.0001352800000000 ] - [ 0.0004137200000000, -0.0001309400000000, 0.0002007800000000 ] - [ -0.0000175400000000, -0.0001688500000000, 0.0001207200000000 ] - [ 0.0001694400000000, -0.0002179800000000, -0.0001260000000000 ] - [ 0.0008387400000000, 0.0008981600000000, 0.0003446300000000 ] - [ 0.0000802300000000, 0.0000059700000000, -0.0003793100000000 ] - [ 0.0000802300000000, -0.0000059700000000, -0.0003793100000000 ] - [ 0.0046194700000000, 0.0000000000000000, -0.0019969800000000 ] - [ -0.0000038600000000, 0.0000000000000000, 0.0003041100000000 ] - [ -0.0000195300000000, -0.0000441900000000, 0.0002885100000000 ] - [ -0.0000195300000000, 0.0000441900000000, 0.0002885100000000 ] - [ 0.0004137200000000, 0.0001309400000000, 0.0002007800000000 ] - [ -0.0000175400000000, 0.0001688500000000, 0.0001207200000000 ] - [ 0.0032209000000000, 0.0000000000000000, -0.0005551600000000 ] - [ -0.0001575300000000, 0.0000000000000000, 0.0000563000000000 ] - [ 0.0002083500000000, -0.0000422300000000, -0.0001046700000000 ] - [ 0.0002083500000000, 0.0000422300000000, -0.0001046700000000 ] - [ 0.0019848100000000, 0.0000000000000000, -0.0001608600000000 ] - [ -0.0000597000000000, 0.0000000000000000, -0.0000317500000000 ] - [ 0.0000661200000000, 0.0000283300000000, -0.0001053000000000 ] - [ 0.0000661200000000, -0.0000283300000000, -0.0001053000000000 ] - [ 0.0000225700000000, -0.0005782600000000, -0.0013275500000000 ] - [ -0.0003511500000000, -0.0001163400000000, -0.0001245400000000 ] - [ 0.0005257000000000, 0.0004225400000000, -0.0004406800000000 ] - [ 0.0002648000000000, -0.0002577200000000, 0.0001781800000000 ] - [ -0.0000630900000000, -0.0000488900000000, 0.0003596800000000 ] - [ -0.0003085600000000, 0.0000936400000000, 0.0001473400000000 ] - [ 0.0002541800000000, -0.0001779700000000, -0.0001249000000000 ] - [ 0.0012880600000000, 0.0012595300000000, -0.0001497400000000 ] - [ 0.0002648000000000, 0.0002577200000000, 0.0001781800000000 ] - [ 0.0005257000000000, -0.0004225400000000, -0.0004406800000000 ] - [ 0.0000225700000000, 0.0005782600000000, -0.0013275500000000 ] - [ -0.0003511500000000, 0.0001163400000000, -0.0001245400000000 ] - [ 0.0012880600000000, -0.0012595300000000, -0.0001497400000000 ] - [ 0.0002541800000000, 0.0001779700000000, -0.0001249000000000 ] - [ -0.0000630900000000, 0.0000488900000000, 0.0003596800000000 ] - [ -0.0003085600000000, -0.0000936400000000, 0.0001473400000000 ] - [ 0.0002145100000000, 0.0000000000000000, 0.0000144300000000 ] - [ -0.0000083500000000, 0.0000000000000000, 0.0001663000000000 ] - [ -0.0000989000000000, -0.0000604200000000, -0.0000693000000000 ] - [ -0.0000989000000000, 0.0000604200000000, -0.0000693000000000 ] - [ 0.0003279600000000, 0.0000000000000000, -0.0003168400000000 ] - [ -0.0000110200000000, 0.0000000000000000, -0.0001853900000000 ] - [ 0.0003404100000000, 0.0000862000000000, 0.0001461100000000 ] - [ 0.0003404100000000, -0.0000862000000000, 0.0001461100000000 ] - [ -0.0294249400000000, 0.0000000000000000, -0.0032604600000000 ] - [ -0.0001915600000000, 0.0000000000000000, -0.0002068800000000 ] - [ -0.0000829600000000, 0.0000658000000000, 0.0003279900000000 ] - [ -0.0000829600000000, -0.0000658000000000, 0.0003279900000000 ] - [ 0.0006453700000000, 0.0000000000000000, 0.0010688600000000 ] - [ -0.0000193100000000, 0.0000000000000000, 0.0002529600000000 ] - [ 0.0001261500000000, -0.0000844300000000, -0.0001685200000000 ] - [ 0.0001261500000000, 0.0000844300000000, -0.0001685200000000 ] - [ 0.0001685900000000, 0.0000000000000000, -0.0001933800000000 ] - [ -0.0000022500000000, 0.0000000000000000, 0.0002205800000000 ] - [ 0.0000605000000000, 0.0000079200000000, -0.0001293000000000 ] - [ 0.0000605000000000, -0.0000079200000000, -0.0001293000000000 ] - [ 0.0068627700000000, 0.0000000000000000, 0.0083349400000000 ] - [ -0.0000179700000000, 0.0000000000000000, -0.0002462200000000 ] - [ -0.0000804700000000, 0.0002646000000000, 0.0001864400000000 ] - [ -0.0000804700000000, -0.0002646000000000, 0.0001864400000000 ]- atom: 89 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017025600000000, 0.0000000000000000, 0.0012362100000000 ] - [ -0.0004344600000000, 0.0000000000000000, 0.0001629800000000 ] - [ 0.0004756900000000, 0.0002085500000000, 0.0000912500000000 ] - [ 0.0004756900000000, -0.0002085500000000, 0.0000912500000000 ] - [ 0.0001911700000000, -0.0002665900000000, 0.0005903600000000 ] - [ 0.0001911700000000, 0.0002665900000000, 0.0005903600000000 ] - [ -0.0004357900000000, 0.0000000000000000, -0.0001384000000000 ] - [ -0.0004195300000000, 0.0000000000000000, -0.0001420800000000 ] - [ 0.0004083300000000, -0.0003674900000000, -0.0003610200000000 ] - [ 0.0004083300000000, 0.0003674900000000, -0.0003610200000000 ] - [ 0.0001160000000000, 0.0000000000000000, 0.0011111900000000 ] - [ -0.0002006100000000, 0.0000000000000000, -0.0001737100000000 ] - [ -0.0001437600000000, 0.0002143900000000, -0.0003658600000000 ] - [ -0.0001437600000000, -0.0002143900000000, -0.0003658600000000 ] - [ 0.0000156500000000, 0.0000000000000000, -0.0004440200000000 ] - [ -0.0002380500000000, 0.0000000000000000, 0.0001879800000000 ] - [ -0.0000292100000000, 0.0002122600000000, 0.0000273700000000 ] - [ -0.0001174200000000, 0.0001511700000000, 0.0000511000000000 ] - [ -0.0007926800000000, 0.0013408900000000, -0.0006188400000000 ] - [ -0.0001158800000000, 0.0002014200000000, -0.0001435500000000 ] - [ 0.0000542000000000, -0.0002457500000000, -0.0001472000000000 ] - [ -0.0000346100000000, -0.0001702500000000, -0.0001328800000000 ] - [ 0.0001018900000000, -0.0001955600000000, 0.0001335500000000 ] - [ 0.0004629100000000, -0.0006341700000000, 0.0001023300000000 ] - [ 0.0002269700000000, 0.0001881500000000, 0.0000437700000000 ] - [ 0.0001770400000000, 0.0000861400000000, -0.0000366300000000 ] - [ -0.0035493500000000, 0.0000000000000000, -0.0005518500000000 ] - [ -0.0000400900000000, 0.0000000000000000, -0.0003019000000000 ] - [ -0.0015092400000000, -0.0004242300000000, 0.0003475400000000 ] - [ 0.0001997000000000, -0.0001913400000000, 0.0000866900000000 ] - [ -0.0002628200000000, -0.0001262000000000, -0.0000928100000000 ] - [ -0.0007177200000000, 0.0001630100000000, -0.0007573100000000 ] - [ -0.0001174200000000, -0.0001511700000000, 0.0000511000000000 ] - [ -0.0000292100000000, -0.0002122600000000, 0.0000273700000000 ] - [ 0.0002269700000000, -0.0001881500000000, 0.0000437700000000 ] - [ 0.0001770400000000, -0.0000861400000000, -0.0000366300000000 ] - [ -0.0007177200000000, -0.0001630100000000, -0.0007573100000000 ] - [ -0.0002628200000000, 0.0001262000000000, -0.0000928100000000 ] - [ -0.0015092400000000, 0.0004242300000000, 0.0003475400000000 ] - [ 0.0001997000000000, 0.0001913400000000, 0.0000866900000000 ] - [ 0.0000542000000000, 0.0002457500000000, -0.0001472000000000 ] - [ -0.0000346100000000, 0.0001702500000000, -0.0001328800000000 ] - [ 0.0004629100000000, 0.0006341700000000, 0.0001023300000000 ] - [ 0.0001018900000000, 0.0001955600000000, 0.0001335500000000 ] - [ -0.0004688500000000, -0.0002936200000000, 0.0000657000000000 ] - [ -0.0000346900000000, -0.0002493200000000, 0.0001487400000000 ] - [ -0.0001158800000000, -0.0002014200000000, -0.0001435500000000 ] - [ -0.0007926800000000, -0.0013408900000000, -0.0006188400000000 ] - [ -0.0000306700000000, -0.0000058900000000, -0.0002349700000000 ] - [ -0.0000306700000000, 0.0000058900000000, -0.0002349700000000 ] - [ -0.0047597800000000, 0.0000000000000000, 0.0027263500000000 ] - [ -0.0000459000000000, 0.0000000000000000, 0.0003102400000000 ] - [ 0.0000692200000000, 0.0000441500000000, 0.0003260100000000 ] - [ 0.0000692200000000, -0.0000441500000000, 0.0003260100000000 ] - [ -0.0004688500000000, 0.0002936200000000, 0.0000657000000000 ] - [ -0.0000346900000000, 0.0002493200000000, 0.0001487400000000 ] - [ -0.0034031900000000, 0.0000000000000000, 0.0006040400000000 ] - [ -0.0000444400000000, 0.0000000000000000, -0.0000284900000000 ] - [ -0.0000069400000000, 0.0000415000000000, 0.0001309000000000 ] - [ -0.0000069400000000, -0.0000415000000000, 0.0001309000000000 ] - [ -0.0022015300000000, 0.0000000000000000, 0.0001408100000000 ] - [ -0.0001421100000000, 0.0000000000000000, 0.0000052700000000 ] - [ 0.0001357200000000, -0.0000267600000000, 0.0000769900000000 ] - [ 0.0001357200000000, 0.0000267600000000, 0.0000769900000000 ] - [ -0.0006941900000000, 0.0003695400000000, 0.0010822100000000 ] - [ -0.0003178400000000, -0.0000945900000000, -0.0001288700000000 ] - [ 0.0001456300000000, -0.0006289900000000, 0.0006924000000000 ] - [ 0.0004036400000000, 0.0000448300000000, 0.0000751300000000 ] - [ -0.0006002100000000, 0.0002599600000000, -0.0001078600000000 ] - [ -0.0003600300000000, 0.0001174200000000, 0.0001055100000000 ] - [ 0.0004130700000000, 0.0003883000000000, -0.0001280600000000 ] - [ -0.0006159000000000, -0.0010432300000000, -0.0001028100000000 ] - [ 0.0004036400000000, -0.0000448300000000, 0.0000751300000000 ] - [ 0.0001456300000000, 0.0006289900000000, 0.0006924000000000 ] - [ -0.0006941900000000, -0.0003695400000000, 0.0010822100000000 ] - [ -0.0003178400000000, 0.0000945900000000, -0.0001288700000000 ] - [ -0.0006159000000000, 0.0010432300000000, -0.0001028100000000 ] - [ 0.0004130700000000, -0.0003883000000000, -0.0001280600000000 ] - [ -0.0006002100000000, -0.0002599600000000, -0.0001078600000000 ] - [ -0.0003600300000000, -0.0001174200000000, 0.0001055100000000 ] - [ -0.0002269800000000, 0.0000000000000000, 0.0002854000000000 ] - [ -0.0000066000000000, 0.0000000000000000, 0.0001388100000000 ] - [ 0.0001129500000000, 0.0000613500000000, -0.0002355800000000 ] - [ 0.0001129500000000, -0.0000613500000000, -0.0002355800000000 ] - [ -0.0003415800000000, 0.0000000000000000, 0.0000101300000000 ] - [ -0.0000042500000000, 0.0000000000000000, -0.0001202300000000 ] - [ -0.0003251700000000, -0.0000870700000000, 0.0001597900000000 ] - [ -0.0003251700000000, 0.0000870700000000, 0.0001597900000000 ] - [ 0.0292140600000000, 0.0000000000000000, 0.0026419900000000 ] - [ 0.0001177700000000, 0.0000000000000000, -0.0002382600000000 ] - [ 0.0001574400000000, -0.0000661800000000, 0.0001188500000000 ] - [ 0.0001574400000000, 0.0000661800000000, 0.0001188500000000 ] - [ -0.0007168200000000, 0.0000000000000000, -0.0006292100000000 ] - [ -0.0000537200000000, 0.0000000000000000, 0.0001908300000000 ] - [ -0.0000535400000000, 0.0000853100000000, -0.0002751500000000 ] - [ -0.0000535400000000, -0.0000853100000000, -0.0002751500000000 ] - [ -0.0001581000000000, 0.0000000000000000, 0.0006755500000000 ] - [ 0.0000113500000000, 0.0000000000000000, 0.0002570900000000 ] - [ -0.0000695400000000, -0.0000084300000000, -0.0003488200000000 ] - [ -0.0000695400000000, 0.0000084300000000, -0.0003488200000000 ] - [ -0.0067960800000000, 0.0000000000000000, -0.0087409900000000 ] - [ 0.0000271400000000, 0.0000000000000000, -0.0002320400000000 ] - [ 0.0000725700000000, -0.0002619900000000, 0.0002902000000000 ] - [ 0.0000725700000000, 0.0002619900000000, 0.0002902000000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004155100000000, 0.0015944900000000, 0.0001450300000000 ] - [ -0.0004162900000000, -0.0001149100000000, 0.0001508000000000 ] - [ 0.0000541600000000, -0.0001886600000000, 0.0001275600000000 ] - [ 0.0007824800000000, -0.0001872300000000, -0.0004331300000000 ] - [ 0.0001781400000000, -0.0004547000000000, 0.0004573300000000 ] - [ 0.0006549200000000, -0.0004547100000000, -0.0001567500000000 ] - [ -0.0004160800000000, 0.0002802500000000, -0.0001498900000000 ] - [ -0.0004162500000000, -0.0001297800000000, -0.0001503600000000 ] - [ 0.0000547100000000, -0.0004154200000000, -0.0004036000000000 ] - [ 0.0003841600000000, -0.0004142200000000, 0.0007619000000000 ] - [ -0.0002164500000000, 0.0001805000000000, -0.0001810900000000 ] - [ -0.0002186300000000, -0.0001731600000000, -0.0001790200000000 ] - [ 0.0005129100000000, -0.0004039200000000, -0.0000964500000000 ] - [ -0.0000769200000000, -0.0004033600000000, -0.0002613300000000 ] - [ -0.0002107800000000, 0.0011074800000000, 0.0001775300000000 ] - [ -0.0002183000000000, -0.0001626000000000, 0.0001789700000000 ] - [ -0.0003507300000000, 0.0005912200000000, 0.0002712500000000 ] - [ -0.0000851800000000, -0.0002281200000000, 0.0000234800000000 ] - [ -0.0005074100000000, 0.0083684700000000, -0.0027562900000000 ] - [ -0.0001084500000000, -0.0002976900000000, -0.0003790400000000 ] - [ 0.0002235300000000, -0.0000250700000000, -0.0001303600000000 ] - [ -0.0000072600000000, -0.0004846600000000, -0.0001024500000000 ] - [ -0.0000007400000000, -0.0005201400000000, 0.0001764100000000 ] - [ 0.0000423400000000, 0.0002889500000000, 0.0001044700000000 ] - [ -0.0000034000000000, 0.0004725100000000, -0.0000059600000000 ] - [ 0.0001973800000000, -0.0002305200000000, 0.0000263200000000 ] - [ -0.0000300300000000, 0.0016667800000000, -0.0003056600000000 ] - [ -0.0000247400000000, -0.0003242000000000, -0.0003074900000000 ] - [ 0.0002456900000000, 0.0014723700000000, -0.0004876500000000 ] - [ 0.0003753100000000, -0.0007098000000000, 0.0001682900000000 ] - [ -0.0000553000000000, -0.0006600900000000, -0.0002984300000000 ] - [ -0.0002712800000000, 0.0007330800000000, 0.0009492800000000 ] - [ -0.0002480800000000, -0.0005061800000000, 0.0001155500000000 ] - [ 0.0000176500000000, 0.0003150600000000, -0.0001324000000000 ] - [ 0.0003358500000000, 0.0001976800000000, -0.0001324700000000 ] - [ 0.0001362100000000, -0.0005069600000000, -0.0001656900000000 ] - [ -0.0000339400000000, 0.0009485200000000, -0.0011264600000000 ] - [ -0.0002806700000000, -0.0003832200000000, 0.0001614900000000 ] - [ 0.0000322400000000, 0.0018053300000000, 0.0006038500000000 ] - [ -0.0000405200000000, -0.0004322100000000, -0.0000282100000000 ] - [ -0.0002764800000000, 0.0003950900000000, -0.0001395900000000 ] - [ -0.0000454300000000, -0.0000680200000000, -0.0001673300000000 ] - [ 0.0000104400000000, 0.0007026600000000, 0.0001661500000000 ] - [ 0.0000542100000000, -0.0001032000000000, 0.0000937400000000 ] - [ -0.0002014400000000, 0.0000520000000000, 0.0005479200000000 ] - [ -0.0000455600000000, -0.0005371100000000, 0.0001277000000000 ] - [ 0.0001598700000000, -0.0007127600000000, 0.0001051400000000 ] - [ 0.0005958500000000, 0.0081822800000000, 0.0026511700000000 ] - [ 0.0000963000000000, -0.0001879100000000, -0.0003388800000000 ] - [ -0.0000472500000000, -0.0001870300000000, -0.0002739500000000 ] - [ -0.0000118200000000, 0.0020219900000000, 0.0003013900000000 ] - [ -0.0000242700000000, -0.0003075100000000, 0.0003070700000000 ] - [ -0.0000026900000000, -0.0000054200000000, 0.0002965400000000 ] - [ 0.0000520800000000, -0.0000038700000000, 0.0003184400000000 ] - [ 0.0001465200000000, 0.0004747500000000, -0.0002817700000000 ] - [ -0.0000068100000000, -0.0001203500000000, 0.0001429200000000 ] - [ -0.0001047500000000, 0.0003613900000000, 0.0000310100000000 ] - [ -0.0001009200000000, 0.0004655500000000, 0.0000137300000000 ] - [ -0.0000460600000000, 0.0002960400000000, 0.0001569800000000 ] - [ 0.0002497700000000, 0.0002973400000000, -0.0001310300000000 ] - [ -0.0000971100000000, -0.0007719600000000, -0.0000126300000000 ] - [ -0.0001011800000000, 0.0003779900000000, -0.0000130000000000 ] - [ 0.0001753300000000, 0.0002204300000000, -0.0000636700000000 ] - [ 0.0000269600000000, 0.0002183500000000, 0.0000355700000000 ] - [ 0.0002293400000000, -0.0001958200000000, -0.0001458600000000 ] - [ -0.0003168700000000, 0.0001426200000000, -0.0001023500000000 ] - [ 0.0011119800000000, 0.0003531800000000, -0.0009361900000000 ] - [ 0.0003074600000000, 0.0002420300000000, 0.0000862400000000 ] - [ -0.0000340500000000, -0.0002222700000000, 0.0003291000000000 ] - [ -0.0003893500000000, 0.0003893600000000, 0.0001359900000000 ] - [ 0.0004876600000000, 0.0005317200000000, -0.0001146400000000 ] - [ 0.0015737200000000, 0.0013126600000000, 0.0000905800000000 ] - [ 0.0003608900000000, 0.0004550500000000, 0.0001676600000000 ] - [ -0.0004435900000000, 0.0005621000000000, 0.0011919800000000 ] - [ -0.0009002500000000, 0.0000086800000000, -0.0000923700000000 ] - [ -0.0003517900000000, 0.0003532300000000, -0.0001513500000000 ] - [ -0.0009012300000000, 0.0010997600000000, -0.0003417900000000 ] - [ 0.0001809300000000, 0.0003194500000000, -0.0001377800000000 ] - [ -0.0006333400000000, -0.0004351900000000, -0.0000764300000000 ] - [ -0.0002790500000000, 0.0001788400000000, 0.0001163400000000 ] - [ -0.0000070900000000, -0.0003741600000000, 0.0001504300000000 ] - [ -0.0000074700000000, 0.0002337500000000, 0.0001526700000000 ] - [ -0.0000651900000000, 0.0004307700000000, -0.0004928300000000 ] - [ 0.0000792500000000, 0.0004289400000000, 0.0001853800000000 ] - [ -0.0000065700000000, -0.0004484600000000, -0.0001489100000000 ] - [ -0.0000073300000000, 0.0003124900000000, -0.0001526400000000 ] - [ 0.0000741200000000, 0.0003005000000000, 0.0001531600000000 ] - [ -0.0000592100000000, 0.0003005500000000, 0.0001526600000000 ] - [ -0.0000862000000000, -0.0338434900000000, -0.0004304300000000 ] - [ -0.0000359800000000, 0.0008052300000000, -0.0002219000000000 ] - [ 0.0001024400000000, 0.0000207400000000, 0.0000618800000000 ] - [ -0.0000295900000000, 0.0000162500000000, 0.0003870300000000 ] - [ -0.0000367000000000, -0.0007495200000000, 0.0002217200000000 ] - [ -0.0000363900000000, 0.0003564800000000, 0.0002217300000000 ] - [ -0.0000485000000000, 0.0001930200000000, -0.0002390300000000 ] - [ 0.0001212100000000, 0.0001911300000000, -0.0002048000000000 ] - [ 0.0000042700000000, -0.0003276300000000, 0.0002384200000000 ] - [ 0.0000045700000000, 0.0002441200000000, 0.0002389300000000 ] - [ 0.0000196900000000, 0.0000879900000000, -0.0003705400000000 ] - [ -0.0000281900000000, 0.0000878200000000, -0.0001072100000000 ] - [ 0.0000212400000000, -0.0000571500000000, -0.0001590000000000 ] - [ 0.0000047900000000, 0.0002442600000000, -0.0002389300000000 ] - [ 0.0001172700000000, 0.0020812300000000, 0.0001059400000000 ] - [ -0.0001272400000000, 0.0020978800000000, 0.0003741800000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0039114600000000, 0.0000000000000000, 0.0019559100000000 ] - [ -0.0004168800000000, 0.0000000000000000, 0.0001421800000000 ] - [ 0.0004428400000000, 0.0001584400000000, 0.0001039600000000 ] - [ 0.0004428400000000, -0.0001584400000000, 0.0001039600000000 ] - [ 0.0004551700000000, 0.0000660800000000, 0.0001393600000000 ] - [ 0.0004551700000000, -0.0000660800000000, 0.0001393600000000 ] - [ 0.0001237600000000, 0.0000000000000000, 0.0001452900000000 ] - [ -0.0004052600000000, 0.0000000000000000, -0.0001726600000000 ] - [ 0.0003063500000000, 0.0000307200000000, 0.0003343400000000 ] - [ 0.0003063500000000, -0.0000307200000000, 0.0003343400000000 ] - [ -0.0000305700000000, 0.0000000000000000, -0.0002949300000000 ] - [ -0.0002011000000000, 0.0000000000000000, -0.0001551800000000 ] - [ -0.0001487200000000, 0.0002698500000000, -0.0002752200000000 ] - [ -0.0001487200000000, -0.0002698500000000, -0.0002752200000000 ] - [ -0.0028369500000000, 0.0000000000000000, 0.0030605300000000 ] - [ -0.0002378900000000, 0.0000000000000000, 0.0002068500000000 ] - [ 0.0000235100000000, 0.0000762000000000, 0.0000555300000000 ] - [ -0.0000954000000000, 0.0001248900000000, 0.0000790900000000 ] - [ 0.0002767100000000, -0.0053229700000000, 0.0024541400000000 ] - [ -0.0000016300000000, 0.0002582600000000, -0.0000645500000000 ] - [ 0.0004367000000000, -0.0002930500000000, 0.0000104000000000 ] - [ -0.0000466700000000, -0.0001937100000000, -0.0001630400000000 ] - [ 0.0000660900000000, -0.0002128100000000, 0.0001281800000000 ] - [ 0.0001736500000000, -0.0001427400000000, 0.0001615300000000 ] - [ 0.0011029200000000, 0.0011777400000000, -0.0004004700000000 ] - [ 0.0001637000000000, 0.0001494700000000, -0.0000496000000000 ] - [ 0.0009028100000000, 0.0000000000000000, 0.0002766300000000 ] - [ -0.0000219500000000, 0.0000000000000000, -0.0003017300000000 ] - [ 0.0010360000000000, 0.0007903300000000, 0.0004114000000000 ] - [ 0.0001182100000000, -0.0001177600000000, 0.0000899900000000 ] - [ -0.0001930100000000, -0.0001751700000000, -0.0000779400000000 ] - [ -0.0006387300000000, -0.0009464200000000, 0.0007880800000000 ] - [ -0.0000954000000000, -0.0001248900000000, 0.0000790900000000 ] - [ 0.0000235100000000, -0.0000762000000000, 0.0000555300000000 ] - [ 0.0011029200000000, -0.0011777400000000, -0.0004004700000000 ] - [ 0.0001637000000000, -0.0001494700000000, -0.0000496000000000 ] - [ -0.0006387300000000, 0.0009464200000000, 0.0007880800000000 ] - [ -0.0001930100000000, 0.0001751700000000, -0.0000779400000000 ] - [ 0.0010360000000000, -0.0007903300000000, 0.0004114000000000 ] - [ 0.0001182100000000, 0.0001177600000000, 0.0000899900000000 ] - [ 0.0004367000000000, 0.0002930500000000, 0.0000104000000000 ] - [ -0.0000466700000000, 0.0001937100000000, -0.0001630400000000 ] - [ 0.0001736500000000, 0.0001427400000000, 0.0001615300000000 ] - [ 0.0000660900000000, 0.0002128100000000, 0.0001281800000000 ] - [ -0.0001567700000000, 0.0010848700000000, 0.0006355300000000 ] - [ -0.0000227500000000, -0.0002440700000000, 0.0001097500000000 ] - [ -0.0000016300000000, -0.0002582600000000, -0.0000645500000000 ] - [ 0.0002767100000000, 0.0053229700000000, 0.0024541400000000 ] - [ -0.0000341100000000, -0.0004067300000000, -0.0004429300000000 ] - [ -0.0000341100000000, 0.0004067300000000, -0.0004429300000000 ] - [ -0.0041867400000000, 0.0000000000000000, 0.0038944000000000 ] - [ -0.0000415700000000, 0.0000000000000000, 0.0002903500000000 ] - [ 0.0000776300000000, 0.0001223300000000, 0.0002563800000000 ] - [ 0.0000776300000000, -0.0001223300000000, 0.0002563800000000 ] - [ -0.0001567700000000, -0.0010848700000000, 0.0006355300000000 ] - [ -0.0000227500000000, 0.0002440700000000, 0.0001097500000000 ] - [ 0.0019161200000000, 0.0000000000000000, -0.0003137900000000 ] - [ -0.0000630700000000, 0.0000000000000000, 0.0000098100000000 ] - [ -0.0000842800000000, 0.0001663500000000, -0.0001177400000000 ] - [ -0.0000842800000000, -0.0001663500000000, -0.0001177400000000 ] - [ 0.0002760300000000, 0.0000000000000000, -0.0001301200000000 ] - [ -0.0001178600000000, 0.0000000000000000, -0.0000233300000000 ] - [ 0.0000998200000000, -0.0002110800000000, 0.0000416300000000 ] - [ 0.0000998200000000, 0.0002110800000000, 0.0000416300000000 ] - [ -0.0004364600000000, -0.0011822700000000, -0.0015561700000000 ] - [ -0.0003164600000000, -0.0000848300000000, -0.0001133800000000 ] - [ 0.0001621600000000, -0.0006894400000000, 0.0007970800000000 ] - [ 0.0003298800000000, 0.0000584400000000, 0.0000441200000000 ] - [ -0.0006316700000000, -0.0000417400000000, -0.0000584300000000 ] - [ -0.0003429900000000, 0.0000986800000000, 0.0001228000000000 ] - [ 0.0003422700000000, 0.0000598900000000, -0.0002035900000000 ] - [ 0.0003410100000000, 0.0002098700000000, 0.0000753200000000 ] - [ 0.0003298800000000, -0.0000584400000000, 0.0000441200000000 ] - [ 0.0001621600000000, 0.0006894400000000, 0.0007970800000000 ] - [ -0.0004364600000000, 0.0011822700000000, -0.0015561700000000 ] - [ -0.0003164600000000, 0.0000848300000000, -0.0001133800000000 ] - [ 0.0003410100000000, -0.0002098700000000, 0.0000753200000000 ] - [ 0.0003422700000000, -0.0000598900000000, -0.0002035900000000 ] - [ -0.0006316700000000, 0.0000417400000000, -0.0000584300000000 ] - [ -0.0003429900000000, -0.0000986800000000, 0.0001228000000000 ] - [ -0.0001509600000000, 0.0000000000000000, -0.0002185000000000 ] - [ 0.0000016900000000, 0.0000000000000000, 0.0001634800000000 ] - [ 0.0001293700000000, -0.0000504000000000, 0.0000622500000000 ] - [ 0.0001293700000000, 0.0000504000000000, 0.0000622500000000 ] - [ -0.0002790900000000, 0.0000000000000000, 0.0002166000000000 ] - [ -0.0000034300000000, 0.0000000000000000, -0.0001679100000000 ] - [ -0.0000589500000000, -0.0000598400000000, 0.0000332300000000 ] - [ -0.0000589500000000, 0.0000598400000000, 0.0000332300000000 ] - [ -0.0027746500000000, 0.0000000000000000, -0.0448052400000000 ] - [ -0.0000206100000000, 0.0000000000000000, -0.0003370300000000 ] - [ 0.0001406500000000, -0.0001639400000000, 0.0002339400000000 ] - [ 0.0001406500000000, 0.0001639400000000, 0.0002339400000000 ] - [ -0.0008912000000000, 0.0000000000000000, 0.0001144000000000 ] - [ -0.0000679800000000, 0.0000000000000000, 0.0002112300000000 ] - [ -0.0000167700000000, 0.0000161400000000, -0.0002209500000000 ] - [ -0.0000167700000000, -0.0000161400000000, -0.0002209500000000 ] - [ -0.0002173500000000, 0.0000000000000000, 0.0003307400000000 ] - [ 0.0000018800000000, 0.0000000000000000, 0.0002439700000000 ] - [ -0.0001131600000000, 0.0001266600000000, -0.0001583500000000 ] - [ -0.0001131600000000, -0.0001266600000000, -0.0001583500000000 ] - [ 0.0078520600000000, 0.0000000000000000, 0.0290393400000000 ] - [ 0.0000147300000000, 0.0000000000000000, -0.0002214000000000 ] - [ 0.0000076100000000, 0.0002782800000000, 0.0001543900000000 ] - [ 0.0000076100000000, -0.0002782800000000, 0.0001543900000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0030279300000000, 0.0000000000000000, -0.0016575800000000 ] - [ -0.0004155700000000, 0.0000000000000000, 0.0001584500000000 ] - [ 0.0003904900000000, -0.0001586800000000, -0.0004044000000000 ] - [ 0.0003904900000000, 0.0001586800000000, -0.0004044000000000 ] - [ 0.0003757700000000, -0.0000676000000000, 0.0001642100000000 ] - [ 0.0003757700000000, 0.0000676000000000, 0.0001642100000000 ] - [ -0.0009497800000000, 0.0000000000000000, -0.0004432700000000 ] - [ -0.0004272700000000, 0.0000000000000000, -0.0001281000000000 ] - [ 0.0001316100000000, -0.0000343100000000, 0.0000194200000000 ] - [ 0.0001316100000000, 0.0000343100000000, 0.0000194200000000 ] - [ -0.0004114500000000, 0.0000000000000000, -0.0000670100000000 ] - [ -0.0002355100000000, 0.0000000000000000, -0.0002041800000000 ] - [ 0.0005848600000000, -0.0002714000000000, -0.0000811300000000 ] - [ 0.0005848600000000, 0.0002714000000000, -0.0000811300000000 ] - [ 0.0023461700000000, 0.0000000000000000, -0.0026443000000000 ] - [ -0.0001995500000000, 0.0000000000000000, 0.0001529000000000 ] - [ -0.0003550500000000, 0.0002029800000000, 0.0000874800000000 ] - [ -0.0002373600000000, 0.0001529500000000, 0.0000620500000000 ] - [ -0.0002118200000000, 0.0056252600000000, -0.0026957100000000 ] - [ 0.0000534200000000, 0.0001605400000000, -0.0002042900000000 ] - [ -0.0004912000000000, -0.0001223900000000, -0.0002810000000000 ] - [ -0.0000051200000000, -0.0002241400000000, -0.0001068000000000 ] - [ -0.0000133400000000, -0.0002052400000000, 0.0001413400000000 ] - [ -0.0001199600000000, -0.0002740700000000, 0.0001093600000000 ] - [ -0.0007583800000000, -0.0008793800000000, 0.0002657500000000 ] - [ 0.0001701200000000, 0.0001285700000000, -0.0000889800000000 ] - [ -0.0009368400000000, 0.0000000000000000, -0.0009074000000000 ] - [ -0.0000267000000000, 0.0000000000000000, -0.0003124900000000 ] - [ -0.0007127700000000, -0.0010743300000000, -0.0002969900000000 ] - [ 0.0002144500000000, -0.0001600100000000, 0.0000492500000000 ] - [ -0.0001408500000000, -0.0001037000000000, -0.0000632500000000 ] - [ 0.0003115600000000, 0.0006862400000000, -0.0009623200000000 ] - [ -0.0002373600000000, -0.0001529500000000, 0.0000620500000000 ] - [ -0.0003550500000000, -0.0002029800000000, 0.0000874800000000 ] - [ -0.0007583800000000, 0.0008793800000000, 0.0002657500000000 ] - [ 0.0001701200000000, -0.0001285700000000, -0.0000889800000000 ] - [ 0.0003115600000000, -0.0006862400000000, -0.0009623200000000 ] - [ -0.0001408500000000, 0.0001037000000000, -0.0000632500000000 ] - [ -0.0007127700000000, 0.0010743300000000, -0.0002969900000000 ] - [ 0.0002144500000000, 0.0001600100000000, 0.0000492500000000 ] - [ -0.0004912000000000, 0.0001223900000000, -0.0002810000000000 ] - [ -0.0000051200000000, 0.0002241400000000, -0.0001068000000000 ] - [ -0.0001199600000000, 0.0002740700000000, 0.0001093600000000 ] - [ -0.0000133400000000, 0.0002052400000000, 0.0001413400000000 ] - [ 0.0001190500000000, -0.0014669800000000, -0.0003504600000000 ] - [ -0.0000294400000000, -0.0001744400000000, 0.0001591400000000 ] - [ 0.0000534200000000, -0.0001605400000000, -0.0002042900000000 ] - [ -0.0002118200000000, -0.0056252600000000, -0.0026957100000000 ] - [ 0.0000834500000000, 0.0004103700000000, -0.0001722900000000 ] - [ 0.0000834500000000, -0.0004103700000000, -0.0001722900000000 ] - [ 0.0039958000000000, 0.0000000000000000, -0.0031695400000000 ] - [ -0.0000085300000000, 0.0000000000000000, 0.0003241300000000 ] - [ -0.0000273100000000, -0.0001211000000000, 0.0003566800000000 ] - [ -0.0000273100000000, 0.0001211000000000, 0.0003566800000000 ] - [ 0.0001190500000000, 0.0014669800000000, -0.0003504600000000 ] - [ -0.0000294400000000, 0.0001744400000000, 0.0001591400000000 ] - [ -0.0020707200000000, 0.0000000000000000, 0.0003770400000000 ] - [ -0.0001380700000000, 0.0000000000000000, 0.0000176900000000 ] - [ 0.0002863600000000, -0.0001668600000000, 0.0001446800000000 ] - [ 0.0002863600000000, 0.0001668600000000, 0.0001446800000000 ] - [ -0.0004619500000000, 0.0000000000000000, 0.0001126300000000 ] - [ -0.0000837800000000, 0.0000000000000000, -0.0000027500000000 ] - [ 0.0000999900000000, 0.0002043400000000, -0.0000707900000000 ] - [ 0.0000999900000000, -0.0002043400000000, -0.0000707900000000 ] - [ -0.0002087400000000, 0.0009808200000000, 0.0012677300000000 ] - [ -0.0003520400000000, -0.0001267200000000, -0.0001401900000000 ] - [ 0.0005081700000000, 0.0004797000000000, -0.0005448800000000 ] - [ 0.0003387200000000, -0.0002701100000000, 0.0002090400000000 ] - [ -0.0000420400000000, 0.0002523100000000, 0.0003129700000000 ] - [ -0.0003262100000000, 0.0001131400000000, 0.0001308200000000 ] - [ 0.0003272100000000, 0.0001526700000000, -0.0000504400000000 ] - [ 0.0003170300000000, -0.0000086200000000, -0.0003251500000000 ] - [ 0.0003387200000000, 0.0002701100000000, 0.0002090400000000 ] - [ 0.0005081700000000, -0.0004797000000000, -0.0005448800000000 ] - [ -0.0002087400000000, -0.0009808200000000, 0.0012677300000000 ] - [ -0.0003520400000000, 0.0001267200000000, -0.0001401900000000 ] - [ 0.0003170300000000, 0.0000086200000000, -0.0003251500000000 ] - [ 0.0003272100000000, -0.0001526700000000, -0.0000504400000000 ] - [ -0.0000420400000000, -0.0002523100000000, 0.0003129700000000 ] - [ -0.0003262100000000, -0.0001131400000000, 0.0001308200000000 ] - [ 0.0001318900000000, 0.0000000000000000, 0.0005027900000000 ] - [ -0.0000168400000000, 0.0000000000000000, 0.0001411000000000 ] - [ -0.0001144400000000, 0.0000549600000000, -0.0003706100000000 ] - [ -0.0001144400000000, -0.0000549600000000, -0.0003706100000000 ] - [ 0.0002775100000000, 0.0000000000000000, -0.0005246600000000 ] - [ -0.0000121400000000, 0.0000000000000000, -0.0001370400000000 ] - [ 0.0000727200000000, 0.0000613000000000, 0.0002728600000000 ] - [ 0.0000727200000000, -0.0000613000000000, 0.0002728600000000 ] - [ 0.0031340000000000, 0.0000000000000000, 0.0457866300000000 ] - [ -0.0000519700000000, 0.0000000000000000, -0.0001082500000000 ] - [ -0.0000684000000000, 0.0001611100000000, 0.0002081700000000 ] - [ -0.0000684000000000, -0.0001611100000000, 0.0002081700000000 ] - [ 0.0008068800000000, 0.0000000000000000, 0.0003272000000000 ] - [ -0.0000050900000000, 0.0000000000000000, 0.0002321500000000 ] - [ 0.0000900100000000, -0.0000181600000000, -0.0002235000000000 ] - [ 0.0000900100000000, 0.0000181600000000, -0.0002235000000000 ] - [ 0.0002263300000000, 0.0000000000000000, 0.0001467000000000 ] - [ 0.0000072200000000, 0.0000000000000000, 0.0002341300000000 ] - [ 0.0001033100000000, -0.0001241300000000, -0.0003208000000000 ] - [ 0.0001033100000000, 0.0001241300000000, -0.0003208000000000 ] - [ -0.0081904300000000, 0.0000000000000000, -0.0310179000000000 ] - [ -0.0000052600000000, 0.0000000000000000, -0.0002567300000000 ] - [ -0.0000169800000000, -0.0002721400000000, 0.0003268500000000 ] - [ -0.0000169800000000, 0.0002721400000000, 0.0003268500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006965300000000, 0.0000000000000000, 0.0003718200000000 ] - [ -0.0003888700000000, 0.0000000000000000, 0.0001477700000000 ] - [ 0.0004718000000000, 0.0001283600000000, -0.0000835700000000 ] - [ 0.0004718000000000, -0.0001283600000000, -0.0000835700000000 ] - [ 0.0004232000000000, -0.0000041400000000, 0.0001363600000000 ] - [ 0.0004232000000000, 0.0000041400000000, 0.0001363600000000 ] - [ 0.0252432800000000, 0.0000000000000000, 0.0131541900000000 ] - [ -0.0003677500000000, 0.0000000000000000, -0.0001376000000000 ] - [ 0.0003364900000000, -0.0000281200000000, 0.0001903400000000 ] - [ 0.0003364900000000, 0.0000281200000000, 0.0001903400000000 ] - [ 0.0008013100000000, 0.0000000000000000, -0.0004260300000000 ] - [ -0.0002177900000000, 0.0000000000000000, -0.0001719900000000 ] - [ 0.0000640600000000, 0.0001237500000000, -0.0002174600000000 ] - [ 0.0000640600000000, -0.0001237500000000, -0.0002174600000000 ] - [ -0.0033043200000000, 0.0000000000000000, -0.0002448000000000 ] - [ -0.0002159400000000, 0.0000000000000000, 0.0001615000000000 ] - [ 0.0031125100000000, -0.0030603600000000, -0.0004426600000000 ] - [ -0.0000918800000000, 0.0001306100000000, 0.0000988100000000 ] - [ -0.0000488800000000, 0.0003432300000000, -0.0001087400000000 ] - [ -0.0000060000000000, 0.0001934100000000, -0.0001808100000000 ] - [ 0.0005842100000000, 0.0018617800000000, -0.0017244900000000 ] - [ -0.0000420300000000, -0.0002174300000000, -0.0000956400000000 ] - [ 0.0000711800000000, -0.0002182400000000, 0.0001040700000000 ] - [ 0.0004558900000000, -0.0003229400000000, 0.0000746200000000 ] - [ 0.0020490800000000, -0.0020939000000000, 0.0015312600000000 ] - [ 0.0001676200000000, 0.0001212500000000, -0.0000807600000000 ] - [ -0.0008325200000000, 0.0000000000000000, -0.0002484700000000 ] - [ -0.0000276800000000, 0.0000000000000000, -0.0003140300000000 ] - [ 0.0001605800000000, -0.0001973900000000, 0.0003727000000000 ] - [ 0.0001726400000000, -0.0001834500000000, 0.0001187800000000 ] - [ -0.0001952000000000, -0.0001201800000000, -0.0000758300000000 ] - [ -0.0001677800000000, -0.0001719300000000, 0.0000257000000000 ] - [ -0.0000918800000000, -0.0001306100000000, 0.0000988100000000 ] - [ 0.0031125100000000, 0.0030603600000000, -0.0004426600000000 ] - [ 0.0020490800000000, 0.0020939000000000, 0.0015312600000000 ] - [ 0.0001676200000000, -0.0001212500000000, -0.0000807600000000 ] - [ -0.0001677800000000, 0.0001719300000000, 0.0000257000000000 ] - [ -0.0001952000000000, 0.0001201800000000, -0.0000758300000000 ] - [ 0.0001605800000000, 0.0001973900000000, 0.0003727000000000 ] - [ 0.0001726400000000, 0.0001834500000000, 0.0001187800000000 ] - [ 0.0005842100000000, -0.0018617800000000, -0.0017244900000000 ] - [ -0.0000420300000000, 0.0002174300000000, -0.0000956400000000 ] - [ 0.0004558900000000, 0.0003229400000000, 0.0000746200000000 ] - [ 0.0000711800000000, 0.0002182400000000, 0.0001040700000000 ] - [ -0.0000354300000000, 0.0004413600000000, -0.0004007700000000 ] - [ -0.0000520800000000, -0.0002403200000000, 0.0000994200000000 ] - [ -0.0000060000000000, -0.0001934100000000, -0.0001808100000000 ] - [ -0.0000488800000000, -0.0003432300000000, -0.0001087400000000 ] - [ -0.0000701200000000, -0.0002877000000000, -0.0002438700000000 ] - [ -0.0000701200000000, 0.0002877000000000, -0.0002438700000000 ] - [ -0.0005507800000000, 0.0000000000000000, 0.0006308000000000 ] - [ -0.0000243300000000, 0.0000000000000000, 0.0003093000000000 ] - [ 0.0000935400000000, -0.0000664600000000, 0.0003755800000000 ] - [ 0.0000935400000000, 0.0000664600000000, 0.0003755800000000 ] - [ -0.0000354300000000, -0.0004413600000000, -0.0004007700000000 ] - [ -0.0000520800000000, 0.0002403200000000, 0.0000994200000000 ] - [ 0.0010962500000000, 0.0000000000000000, -0.0005635500000000 ] - [ -0.0000797800000000, 0.0000000000000000, 0.0000379600000000 ] - [ 0.0001120500000000, 0.0000221500000000, 0.0000036100000000 ] - [ 0.0001120500000000, -0.0000221500000000, 0.0000036100000000 ] - [ -0.0018682900000000, 0.0000000000000000, -0.0003447600000000 ] - [ -0.0000917000000000, 0.0000000000000000, -0.0000058900000000 ] - [ 0.0002276700000000, -0.0001919600000000, 0.0001044800000000 ] - [ 0.0002276700000000, 0.0001919600000000, 0.0001044800000000 ] - [ 0.0017926900000000, -0.0006077700000000, -0.0003905500000000 ] - [ -0.0003012200000000, -0.0000841500000000, -0.0001153600000000 ] - [ 0.0004524600000000, -0.0002867300000000, -0.0001195200000000 ] - [ 0.0003548800000000, -0.0000457600000000, 0.0001421900000000 ] - [ -0.0010433000000000, 0.0013394800000000, 0.0008121200000000 ] - [ -0.0003506100000000, 0.0001005500000000, 0.0000927100000000 ] - [ 0.0003388600000000, 0.0001276500000000, -0.0001272800000000 ] - [ 0.0003617900000000, 0.0000574100000000, -0.0000162500000000 ] - [ 0.0003548800000000, 0.0000457600000000, 0.0001421900000000 ] - [ 0.0004524600000000, 0.0002867300000000, -0.0001195200000000 ] - [ 0.0017926900000000, 0.0006077700000000, -0.0003905500000000 ] - [ -0.0003012200000000, 0.0000841500000000, -0.0001153600000000 ] - [ 0.0003617900000000, -0.0000574100000000, -0.0000162500000000 ] - [ 0.0003388600000000, -0.0001276500000000, -0.0001272800000000 ] - [ -0.0010433000000000, -0.0013394800000000, 0.0008121200000000 ] - [ -0.0003506100000000, -0.0001005500000000, 0.0000927100000000 ] - [ 0.0061645900000000, 0.0000000000000000, 0.0005623300000000 ] - [ -0.0000054000000000, 0.0000000000000000, 0.0001679700000000 ] - [ 0.0002077600000000, 0.0001537700000000, -0.0001382500000000 ] - [ 0.0002077600000000, -0.0001537700000000, -0.0001382500000000 ] - [ 0.0001312500000000, 0.0000000000000000, 0.0000315300000000 ] - [ 0.0000166500000000, 0.0000000000000000, -0.0001992600000000 ] - [ -0.0000419500000000, -0.0000598800000000, 0.0001226900000000 ] - [ -0.0000419500000000, 0.0000598800000000, 0.0001226900000000 ] - [ 0.0001275400000000, 0.0000000000000000, -0.0004434600000000 ] - [ -0.0000431500000000, 0.0000000000000000, -0.0002251000000000 ] - [ 0.0001008000000000, 0.0000244300000000, 0.0001140100000000 ] - [ 0.0001008000000000, -0.0000244300000000, 0.0001140100000000 ] - [ 0.0067751700000000, 0.0000000000000000, -0.0077881600000000 ] - [ -0.0000588600000000, 0.0000000000000000, 0.0002114600000000 ] - [ -0.0000393700000000, 0.0001246100000000, -0.0002355400000000 ] - [ -0.0000393700000000, -0.0001246100000000, -0.0002355400000000 ] - [ -0.0505030900000000, 0.0000000000000000, -0.0038024400000000 ] - [ -0.0000554500000000, 0.0000000000000000, 0.0002318400000000 ] - [ -0.0001937000000000, 0.0001928900000000, -0.0002395000000000 ] - [ -0.0001937000000000, -0.0001928900000000, -0.0002395000000000 ] - [ 0.0001028900000000, 0.0000000000000000, -0.0002437600000000 ] - [ 0.0000184800000000, 0.0000000000000000, -0.0002162000000000 ] - [ -0.0000048000000000, -0.0000656300000000, 0.0001959000000000 ] - [ -0.0000048000000000, 0.0000656300000000, 0.0001959000000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001321200000000, 0.0000000000000000, -0.0000687400000000 ] - [ -0.0004434200000000, 0.0000000000000000, 0.0001534500000000 ] - [ 0.0003613200000000, -0.0001282300000000, -0.0002171100000000 ] - [ 0.0003613200000000, 0.0001282300000000, -0.0002171100000000 ] - [ 0.0004096700000000, 0.0000043200000000, 0.0001653500000000 ] - [ 0.0004096700000000, -0.0000043200000000, 0.0001653500000000 ] - [ -0.0253246500000000, 0.0000000000000000, -0.0127835300000000 ] - [ -0.0004649000000000, 0.0000000000000000, -0.0001628000000000 ] - [ 0.0000996500000000, 0.0000282300000000, 0.0001680600000000 ] - [ 0.0000996500000000, -0.0000282300000000, 0.0001680600000000 ] - [ -0.0012509800000000, 0.0000000000000000, 0.0000608500000000 ] - [ -0.0002189900000000, 0.0000000000000000, -0.0001867600000000 ] - [ 0.0003739900000000, -0.0001242000000000, -0.0001413700000000 ] - [ 0.0003739900000000, 0.0001242000000000, -0.0001413700000000 ] - [ 0.0028693400000000, 0.0000000000000000, 0.0005947000000000 ] - [ -0.0002209700000000, 0.0000000000000000, 0.0001966500000000 ] - [ -0.0033988600000000, 0.0032417600000000, 0.0005599900000000 ] - [ -0.0002406100000000, 0.0001477500000000, 0.0000402100000000 ] - [ 0.0001012000000000, 0.0000746200000000, -0.0001601000000000 ] - [ 0.0000581400000000, 0.0002231400000000, -0.0000885900000000 ] - [ -0.0006062200000000, -0.0022675000000000, 0.0014565000000000 ] - [ -0.0000097600000000, -0.0001989000000000, -0.0001734100000000 ] - [ -0.0000192500000000, -0.0001985700000000, 0.0001661800000000 ] - [ -0.0004047900000000, -0.0000911700000000, 0.0001986800000000 ] - [ -0.0017509100000000, 0.0024286400000000, -0.0017215200000000 ] - [ 0.0001653200000000, 0.0001571500000000, -0.0000597500000000 ] - [ 0.0007761200000000, 0.0000000000000000, -0.0003692300000000 ] - [ -0.0000218100000000, 0.0000000000000000, -0.0003002700000000 ] - [ 0.0001760900000000, -0.0000840200000000, -0.0002314700000000 ] - [ 0.0001606500000000, -0.0000949300000000, 0.0000214300000000 ] - [ -0.0001383900000000, -0.0001588100000000, -0.0000638200000000 ] - [ -0.0001656800000000, -0.0001061000000000, -0.0001667000000000 ] - [ -0.0002406100000000, -0.0001477500000000, 0.0000402100000000 ] - [ -0.0033988600000000, -0.0032417600000000, 0.0005599900000000 ] - [ -0.0017509100000000, -0.0024286400000000, -0.0017215200000000 ] - [ 0.0001653200000000, -0.0001571500000000, -0.0000597500000000 ] - [ -0.0001656800000000, 0.0001061000000000, -0.0001667000000000 ] - [ -0.0001383900000000, 0.0001588100000000, -0.0000638200000000 ] - [ 0.0001760900000000, 0.0000840200000000, -0.0002314700000000 ] - [ 0.0001606500000000, 0.0000949300000000, 0.0000214300000000 ] - [ -0.0006062200000000, 0.0022675000000000, 0.0014565000000000 ] - [ -0.0000097600000000, 0.0001989000000000, -0.0001734100000000 ] - [ -0.0004047900000000, 0.0000911700000000, 0.0001986800000000 ] - [ -0.0000192500000000, 0.0001985700000000, 0.0001661800000000 ] - [ -0.0000129300000000, -0.0008586400000000, 0.0006699600000000 ] - [ 0.0000005700000000, -0.0001764000000000, 0.0001697400000000 ] - [ 0.0000581400000000, -0.0002231400000000, -0.0000885900000000 ] - [ 0.0001012000000000, -0.0000746200000000, -0.0001601000000000 ] - [ 0.0001199700000000, 0.0002901500000000, -0.0003707300000000 ] - [ 0.0001199700000000, -0.0002901500000000, -0.0003707300000000 ] - [ 0.0005070100000000, 0.0000000000000000, -0.0000192800000000 ] - [ -0.0000254900000000, 0.0000000000000000, 0.0003048600000000 ] - [ -0.0000432800000000, 0.0000642600000000, 0.0002390000000000 ] - [ -0.0000432800000000, -0.0000642600000000, 0.0002390000000000 ] - [ -0.0000129300000000, 0.0008586400000000, 0.0006699600000000 ] - [ 0.0000005700000000, 0.0001764000000000, 0.0001697400000000 ] - [ -0.0012935400000000, 0.0000000000000000, 0.0005850400000000 ] - [ -0.0001218700000000, 0.0000000000000000, -0.0000104300000000 ] - [ 0.0000896100000000, -0.0000220200000000, 0.0000238400000000 ] - [ 0.0000896100000000, 0.0000220200000000, 0.0000238400000000 ] - [ 0.0016642500000000, 0.0000000000000000, 0.0003345800000000 ] - [ -0.0001100900000000, 0.0000000000000000, -0.0000205000000000 ] - [ -0.0000261500000000, 0.0001920300000000, -0.0001312100000000 ] - [ -0.0000261500000000, -0.0001920300000000, -0.0001312100000000 ] - [ -0.0024646500000000, 0.0004079100000000, 0.0001429300000000 ] - [ -0.0003671300000000, -0.0001265600000000, -0.0001379000000000 ] - [ 0.0002158500000000, 0.0000768100000000, 0.0003703800000000 ] - [ 0.0003132200000000, -0.0001652400000000, 0.0001111600000000 ] - [ 0.0003826700000000, -0.0011316300000000, -0.0005585800000000 ] - [ -0.0003182100000000, 0.0001108000000000, 0.0001606000000000 ] - [ 0.0003301900000000, 0.0000836300000000, -0.0001263300000000 ] - [ 0.0003079500000000, 0.0001541700000000, -0.0002380000000000 ] - [ 0.0003132200000000, 0.0001652400000000, 0.0001111600000000 ] - [ 0.0002158500000000, -0.0000768100000000, 0.0003703800000000 ] - [ -0.0024646500000000, -0.0004079100000000, 0.0001429300000000 ] - [ -0.0003671300000000, 0.0001265600000000, -0.0001379000000000 ] - [ 0.0003079500000000, -0.0001541700000000, -0.0002380000000000 ] - [ 0.0003301900000000, -0.0000836300000000, -0.0001263300000000 ] - [ 0.0003826700000000, 0.0011316300000000, -0.0005585800000000 ] - [ -0.0003182100000000, -0.0001108000000000, 0.0001606000000000 ] - [ -0.0061284900000000, 0.0000000000000000, -0.0002499900000000 ] - [ -0.0000095100000000, 0.0000000000000000, 0.0001373200000000 ] - [ -0.0001943400000000, -0.0001545500000000, -0.0001664900000000 ] - [ -0.0001943400000000, 0.0001545500000000, -0.0001664900000000 ] - [ -0.0001501700000000, 0.0000000000000000, -0.0003344000000000 ] - [ -0.0000318200000000, 0.0000000000000000, -0.0001062300000000 ] - [ 0.0000571000000000, 0.0000602800000000, 0.0001812700000000 ] - [ 0.0000571000000000, -0.0000602800000000, 0.0001812700000000 ] - [ -0.0001991700000000, 0.0000000000000000, 0.0000002600000000 ] - [ -0.0000295300000000, 0.0000000000000000, -0.0002196300000000 ] - [ -0.0000289100000000, -0.0000234100000000, 0.0003304200000000 ] - [ -0.0000289100000000, 0.0000234100000000, 0.0003304200000000 ] - [ -0.0068834800000000, 0.0000000000000000, 0.0082487200000000 ] - [ -0.0000136100000000, 0.0000000000000000, 0.0002319200000000 ] - [ 0.0001135800000000, -0.0001199000000000, -0.0002105800000000 ] - [ 0.0001135800000000, 0.0001199000000000, -0.0002105800000000 ] - [ 0.0496463700000000, 0.0000000000000000, 0.0037225800000000 ] - [ 0.0000632300000000, 0.0000000000000000, 0.0002465000000000 ] - [ 0.0001852100000000, -0.0001960700000000, -0.0002393900000000 ] - [ 0.0001852100000000, 0.0001960700000000, -0.0002393900000000 ] - [ -0.0000970400000000, 0.0000000000000000, -0.0002335200000000 ] - [ -0.0000093900000000, 0.0000000000000000, -0.0002621400000000 ] - [ -0.0000045100000000, 0.0000657500000000, 0.0002823800000000 ] - [ -0.0000045100000000, -0.0000657500000000, 0.0002823800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004148000000000, 0.0002527600000000, 0.0001514700000000 ] - [ -0.0004160800000000, -0.0002251800000000, 0.0001501200000000 ] - [ 0.0003359300000000, -0.0001248900000000, -0.0001608300000000 ] - [ 0.0004977000000000, -0.0001259200000000, -0.0001396400000000 ] - [ 0.0003172300000000, 0.0000750300000000, -0.0001019300000000 ] - [ 0.0005168500000000, 0.0000751200000000, 0.0004036300000000 ] - [ -0.0004776000000000, 0.0035004000000000, -0.0001768000000000 ] - [ -0.0004162900000000, -0.0001057400000000, -0.0001509200000000 ] - [ 0.0002524500000000, -0.0000426200000000, 0.0003626100000000 ] - [ 0.0001822400000000, -0.0000431600000000, -0.0000037700000000 ] - [ -0.0002263600000000, 0.0009609300000000, -0.0001792200000000 ] - [ -0.0002185000000000, -0.0002040000000000, -0.0001790700000000 ] - [ 0.0001057200000000, -0.0000736800000000, -0.0002628100000000 ] - [ 0.0003314500000000, -0.0000739800000000, -0.0000950500000000 ] - [ -0.0002134300000000, 0.0000994800000000, 0.0001793100000000 ] - [ -0.0002186200000000, -0.0002612900000000, 0.0001792000000000 ] - [ -0.0022486900000000, 0.0043170000000000, 0.0005395000000000 ] - [ -0.0004007300000000, -0.0003006200000000, 0.0001744300000000 ] - [ 0.0000533000000000, 0.0004072000000000, -0.0001977000000000 ] - [ 0.0000507700000000, -0.0000188700000000, -0.0001124600000000 ] - [ 0.0015596500000000, 0.0055774200000000, -0.0036592000000000 ] - [ 0.0000003800000000, -0.0005426700000000, -0.0003871100000000 ] - [ 0.0000748700000000, -0.0004286700000000, 0.0000752400000000 ] - [ 0.0001247700000000, -0.0005602100000000, 0.0002810000000000 ] - [ -0.0015795600000000, 0.0038533500000000, -0.0012058200000000 ] - [ -0.0000055700000000, -0.0003414400000000, -0.0002467200000000 ] - [ -0.0000251300000000, 0.0003499100000000, -0.0003062400000000 ] - [ -0.0000242700000000, -0.0002205100000000, -0.0003073900000000 ] - [ 0.0002468000000000, 0.0000652600000000, -0.0000880200000000 ] - [ 0.0001673700000000, -0.0003389500000000, 0.0000890500000000 ] - [ -0.0002186700000000, -0.0003695900000000, -0.0000947900000000 ] - [ -0.0000971300000000, 0.0001148600000000, -0.0001199600000000 ] - [ 0.0000635600000000, -0.0005778300000000, -0.0000357600000000 ] - [ 0.0020673500000000, 0.0042128400000000, -0.0004617800000000 ] - [ 0.0018245700000000, 0.0035067000000000, 0.0009912100000000 ] - [ 0.0003421500000000, -0.0006197000000000, 0.0001092200000000 ] - [ -0.0002357200000000, 0.0003929900000000, -0.0000179500000000 ] - [ -0.0001168500000000, -0.0000911700000000, -0.0000430900000000 ] - [ 0.0000934200000000, 0.0003441000000000, 0.0002293000000000 ] - [ 0.0001685700000000, -0.0000615000000000, 0.0000495600000000 ] - [ -0.0016727300000000, 0.0060697800000000, 0.0035275800000000 ] - [ -0.0000519400000000, -0.0001261000000000, 0.0001163100000000 ] - [ -0.0000765600000000, -0.0001435400000000, -0.0000077900000000 ] - [ -0.0000232400000000, -0.0000120900000000, 0.0001960300000000 ] - [ 0.0000849900000000, 0.0000026300000000, 0.0000078200000000 ] - [ 0.0000058900000000, -0.0004102100000000, 0.0000754700000000 ] - [ 0.0000014400000000, -0.0004364200000000, -0.0001576000000000 ] - [ -0.0000012400000000, -0.0000106800000000, -0.0000711100000000 ] - [ -0.0002365500000000, -0.0000637600000000, -0.0002225400000000 ] - [ 0.0002840000000000, -0.0000608400000000, -0.0003925900000000 ] - [ -0.0000228100000000, 0.0004509700000000, 0.0003073700000000 ] - [ -0.0000241900000000, -0.0001778300000000, 0.0003075200000000 ] - [ 0.0002055800000000, -0.0001135500000000, 0.0005020400000000 ] - [ -0.0001565700000000, -0.0001071500000000, 0.0001119700000000 ] - [ -0.0001334800000000, 0.0004227100000000, 0.0002614700000000 ] - [ -0.0000574900000000, 0.0000067200000000, 0.0001932100000000 ] - [ -0.0001053400000000, -0.0004873700000000, 0.0000141800000000 ] - [ -0.0001009800000000, 0.0003459000000000, 0.0000137800000000 ] - [ 0.0002144400000000, 0.0002545400000000, -0.0000116400000000 ] - [ -0.0000122200000000, 0.0002524700000000, 0.0000375900000000 ] - [ -0.0001010000000000, -0.0003542100000000, -0.0000121600000000 ] - [ -0.0001007300000000, 0.0002284200000000, -0.0000133600000000 ] - [ -0.0002221400000000, 0.0003533800000000, -0.0002667600000000 ] - [ 0.0004254000000000, 0.0003545600000000, 0.0002421200000000 ] - [ -0.0010562500000000, -0.0004516700000000, 0.0000886900000000 ] - [ -0.0001046300000000, 0.0002938900000000, -0.0001895800000000 ] - [ 0.0001892300000000, -0.0001214900000000, 0.0005013700000000 ] - [ 0.0002793200000000, 0.0000895600000000, 0.0000358000000000 ] - [ -0.0009080100000000, -0.0008408600000000, -0.0015659100000000 ] - [ -0.0003091800000000, 0.0003984100000000, 0.0002265800000000 ] - [ 0.0004197500000000, 0.0002898800000000, -0.0001032900000000 ] - [ 0.0002832400000000, 0.0000247500000000, -0.0001637300000000 ] - [ 0.0003898000000000, 0.0003013400000000, 0.0002163300000000 ] - [ 0.0004784500000000, 0.0000881700000000, -0.0002514500000000 ] - [ 0.0003908400000000, -0.0002395100000000, -0.0003454700000000 ] - [ -0.0005638700000000, 0.0005048900000000, -0.0000630000000000 ] - [ 0.0003861500000000, -0.0001877600000000, -0.0000915500000000 ] - [ 0.0002487700000000, 0.0000785600000000, -0.0001506900000000 ] - [ 0.0002314500000000, -0.0010526900000000, 0.0018037400000000 ] - [ -0.0003592600000000, 0.0001882000000000, 0.0000266300000000 ] - [ -0.0000192400000000, -0.0004871900000000, 0.0001519600000000 ] - [ -0.0000074200000000, 0.0002713100000000, 0.0001528300000000 ] - [ 0.0001481300000000, 0.0002633200000000, -0.0001189200000000 ] - [ -0.0001335600000000, 0.0002628600000000, -0.0001859000000000 ] - [ -0.0000074000000000, -0.0008620300000000, -0.0001473500000000 ] - [ -0.0000075200000000, 0.0003232300000000, -0.0001527200000000 ] - [ 0.0000068500000000, 0.0000892900000000, 0.0001627800000000 ] - [ 0.0000077500000000, 0.0000881300000000, 0.0001404900000000 ] - [ -0.0000374300000000, -0.0003277300000000, -0.0002210300000000 ] - [ -0.0000365400000000, 0.0002440200000000, -0.0002222600000000 ] - [ 0.0000442700000000, 0.0000888200000000, 0.0003471600000000 ] - [ 0.0000278600000000, 0.0000865600000000, 0.0000965400000000 ] - [ -0.0000701100000000, -0.0000569600000000, 0.0002947600000000 ] - [ -0.0000363300000000, 0.0002440700000000, 0.0002221700000000 ] - [ 0.0002986700000000, 0.0020870000000000, -0.0004976900000000 ] - [ -0.0002278700000000, 0.0020917600000000, 0.0000524700000000 ] - [ 0.0001152800000000, -0.0332981600000000, 0.0001981000000000 ] - [ 0.0000043500000000, 0.0006660900000000, 0.0002388400000000 ] - [ 0.0001893100000000, 0.0000743200000000, -0.0003957400000000 ] - [ -0.0001995500000000, 0.0000765500000000, -0.0000799200000000 ] - [ 0.0000042400000000, -0.0001805400000000, -0.0002399700000000 ] - [ 0.0000044000000000, 0.0001725300000000, -0.0002388000000000 ] - [ -0.0000704900000000, 0.0000636400000000, 0.0001968200000000 ] - [ 0.0000609100000000, 0.0000639500000000, 0.0002811900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001618400000000, 0.0000000000000000, 0.0000367800000000 ] - [ -0.0003641400000000, 0.0000000000000000, 0.0001830000000000 ] - [ 0.0002542400000000, -0.0000692300000000, -0.0002457300000000 ] - [ 0.0002542400000000, 0.0000692300000000, -0.0002457300000000 ] - [ 0.0004722000000000, -0.0000521400000000, 0.0001572700000000 ] - [ 0.0004722000000000, 0.0000521400000000, 0.0001572700000000 ] - [ 0.0124570400000000, 0.0000000000000000, 0.0106809800000000 ] - [ -0.0003908200000000, 0.0000000000000000, -0.0001121500000000 ] - [ 0.0001608200000000, -0.0000490000000000, -0.0000645200000000 ] - [ 0.0001608200000000, 0.0000490000000000, -0.0000645200000000 ] - [ -0.0021240900000000, 0.0000000000000000, -0.0030506500000000 ] - [ -0.0002233300000000, 0.0000000000000000, -0.0002148700000000 ] - [ 0.0001772100000000, -0.0000565000000000, -0.0000506600000000 ] - [ 0.0001772100000000, 0.0000565000000000, -0.0000506600000000 ] - [ -0.0005299300000000, 0.0000000000000000, 0.0006006800000000 ] - [ -0.0002033900000000, 0.0000000000000000, 0.0001805700000000 ] - [ -0.0011232100000000, 0.0018185900000000, 0.0004420300000000 ] - [ -0.0001879500000000, 0.0001540700000000, 0.0000631200000000 ] - [ 0.0000029100000000, 0.0002005000000000, -0.0001760800000000 ] - [ 0.0000305100000000, 0.0002557000000000, -0.0001679600000000 ] - [ -0.0021670500000000, -0.0046929100000000, 0.0060360600000000 ] - [ -0.0000456700000000, -0.0002610100000000, -0.0000370700000000 ] - [ 0.0000161600000000, -0.0002033200000000, 0.0001381000000000 ] - [ -0.0002366700000000, 0.0006922800000000, 0.0007036900000000 ] - [ 0.0022796300000000, -0.0017858100000000, 0.0014116800000000 ] - [ 0.0002054800000000, 0.0000805200000000, -0.0000901200000000 ] - [ -0.0009183600000000, 0.0000000000000000, -0.0006484800000000 ] - [ -0.0000065800000000, 0.0000000000000000, -0.0002860600000000 ] - [ 0.0004452000000000, -0.0007978200000000, -0.0000053800000000 ] - [ 0.0001656100000000, -0.0001228500000000, 0.0000281400000000 ] - [ -0.0001107900000000, -0.0000856700000000, -0.0001520800000000 ] - [ 0.0000122800000000, -0.0002403300000000, -0.0001812600000000 ] - [ -0.0001879500000000, -0.0001540700000000, 0.0000631200000000 ] - [ -0.0011232100000000, -0.0018185900000000, 0.0004420300000000 ] - [ 0.0022796300000000, 0.0017858100000000, 0.0014116800000000 ] - [ 0.0002054800000000, -0.0000805200000000, -0.0000901200000000 ] - [ 0.0000122800000000, 0.0002403300000000, -0.0001812600000000 ] - [ -0.0001107900000000, 0.0000856700000000, -0.0001520800000000 ] - [ 0.0004452000000000, 0.0007978200000000, -0.0000053800000000 ] - [ 0.0001656100000000, 0.0001228500000000, 0.0000281400000000 ] - [ -0.0021670500000000, 0.0046929100000000, 0.0060360600000000 ] - [ -0.0000456700000000, 0.0002610100000000, -0.0000370700000000 ] - [ -0.0002366700000000, -0.0006922800000000, 0.0007036900000000 ] - [ 0.0000161600000000, 0.0002033200000000, 0.0001381000000000 ] - [ -0.0002477200000000, -0.0000840900000000, 0.0003262500000000 ] - [ -0.0000254600000000, -0.0002186400000000, 0.0001667000000000 ] - [ 0.0000305100000000, -0.0002557000000000, -0.0001679600000000 ] - [ 0.0000029100000000, -0.0002005000000000, -0.0001760800000000 ] - [ 0.0000319100000000, 0.0000174800000000, -0.0001348500000000 ] - [ 0.0000319100000000, -0.0000174800000000, -0.0001348500000000 ] - [ -0.0000386800000000, 0.0000000000000000, 0.0008680000000000 ] - [ -0.0000207500000000, 0.0000000000000000, 0.0003214100000000 ] - [ 0.0000207900000000, 0.0002693300000000, 0.0004477000000000 ] - [ 0.0000207900000000, -0.0002693300000000, 0.0004477000000000 ] - [ -0.0002477200000000, 0.0000840900000000, 0.0003262500000000 ] - [ -0.0000254600000000, 0.0002186400000000, 0.0001667000000000 ] - [ 0.0000457100000000, 0.0000000000000000, -0.0000094100000000 ] - [ -0.0001115800000000, 0.0000000000000000, 0.0000144700000000 ] - [ -0.0000642400000000, -0.0007018300000000, 0.0001749400000000 ] - [ -0.0000642400000000, 0.0007018300000000, 0.0001749400000000 ] - [ 0.0011318300000000, 0.0000000000000000, 0.0064107600000000 ] - [ -0.0001008100000000, 0.0000000000000000, 0.0000106000000000 ] - [ 0.0000544400000000, -0.0000064900000000, -0.0000810500000000 ] - [ 0.0000544400000000, 0.0000064900000000, -0.0000810500000000 ] - [ -0.0004680300000000, -0.0001561800000000, -0.0003337100000000 ] - [ -0.0003563300000000, -0.0001026200000000, -0.0001686600000000 ] - [ 0.0002432200000000, 0.0001031100000000, 0.0000735100000000 ] - [ 0.0003854700000000, -0.0001534200000000, 0.0001431900000000 ] - [ 0.0013911400000000, -0.0001024900000000, 0.0039613300000000 ] - [ -0.0003162600000000, 0.0001452500000000, 0.0001321100000000 ] - [ 0.0002791700000000, 0.0001515100000000, -0.0000491000000000 ] - [ 0.0004145700000000, -0.0000486000000000, -0.0001743100000000 ] - [ 0.0003854700000000, 0.0001534200000000, 0.0001431900000000 ] - [ 0.0002432200000000, -0.0001031100000000, 0.0000735100000000 ] - [ -0.0004680300000000, 0.0001561800000000, -0.0003337100000000 ] - [ -0.0003563300000000, 0.0001026200000000, -0.0001686600000000 ] - [ 0.0004145700000000, 0.0000486000000000, -0.0001743100000000 ] - [ 0.0002791700000000, -0.0001515100000000, -0.0000491000000000 ] - [ 0.0013911400000000, 0.0001024900000000, 0.0039613300000000 ] - [ -0.0003162600000000, -0.0001452500000000, 0.0001321100000000 ] - [ 0.0003751900000000, 0.0000000000000000, -0.0001897100000000 ] - [ -0.0000073700000000, 0.0000000000000000, 0.0001509100000000 ] - [ 0.0000734100000000, 0.0001414100000000, -0.0002301900000000 ] - [ 0.0000734100000000, -0.0001414100000000, -0.0002301900000000 ] - [ -0.0001961000000000, 0.0000000000000000, 0.0008427700000000 ] - [ -0.0000013100000000, 0.0000000000000000, -0.0001407500000000 ] - [ 0.0000076000000000, 0.0000642600000000, 0.0004253600000000 ] - [ 0.0000076000000000, -0.0000642600000000, 0.0004253600000000 ] - [ -0.0004735000000000, 0.0000000000000000, -0.0001297600000000 ] - [ -0.0000548100000000, 0.0000000000000000, -0.0002176800000000 ] - [ 0.0001469100000000, -0.0001321100000000, 0.0003030000000000 ] - [ 0.0001469100000000, 0.0001321100000000, 0.0003030000000000 ] - [ -0.0083960700000000, 0.0000000000000000, 0.0295374300000000 ] - [ -0.0000297500000000, 0.0000000000000000, 0.0002394000000000 ] - [ 0.0000885100000000, 0.0001345100000000, -0.0003077600000000 ] - [ 0.0000885100000000, -0.0001345100000000, -0.0003077600000000 ] - [ -0.0040557900000000, 0.0000000000000000, -0.0692297800000000 ] - [ -0.0000029800000000, 0.0000000000000000, 0.0001781900000000 ] - [ -0.0000044200000000, -0.0001563700000000, -0.0002717900000000 ] - [ -0.0000044200000000, 0.0001563700000000, -0.0002717900000000 ] - [ 0.0000090700000000, 0.0000000000000000, -0.0005434800000000 ] - [ -0.0000185400000000, 0.0000000000000000, -0.0002217100000000 ] - [ 0.0000384300000000, 0.0000428200000000, 0.0001573500000000 ] - [ 0.0000384300000000, -0.0000428200000000, 0.0001573500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009898200000000, 0.0000000000000000, 0.0002715000000000 ] - [ -0.0004678400000000, 0.0000000000000000, 0.0001182600000000 ] - [ 0.0005767100000000, 0.0000678800000000, -0.0000552400000000 ] - [ 0.0005767100000000, -0.0000678800000000, -0.0000552400000000 ] - [ 0.0003597700000000, 0.0000531900000000, 0.0001433200000000 ] - [ 0.0003597700000000, -0.0000531900000000, 0.0001433200000000 ] - [ -0.0128985300000000, 0.0000000000000000, -0.0108258300000000 ] - [ -0.0004414100000000, 0.0000000000000000, -0.0001882300000000 ] - [ 0.0002750000000000, 0.0000484100000000, 0.0004208800000000 ] - [ 0.0002750000000000, -0.0000484100000000, 0.0004208800000000 ] - [ 0.0016819800000000, 0.0000000000000000, 0.0026699600000000 ] - [ -0.0002133400000000, 0.0000000000000000, -0.0001437500000000 ] - [ 0.0002604600000000, 0.0000559100000000, -0.0003087900000000 ] - [ 0.0002604600000000, -0.0000559100000000, -0.0003087900000000 ] - [ 0.0000976700000000, 0.0000000000000000, -0.0002534900000000 ] - [ -0.0002327400000000, 0.0000000000000000, 0.0001775000000000 ] - [ 0.0007845400000000, -0.0015330800000000, -0.0002878000000000 ] - [ -0.0001462400000000, 0.0001245700000000, 0.0000766700000000 ] - [ 0.0000494600000000, 0.0002173800000000, -0.0000929600000000 ] - [ 0.0000223100000000, 0.0001628900000000, -0.0001011200000000 ] - [ 0.0020568800000000, 0.0041249000000000, -0.0061899000000000 ] - [ -0.0000068000000000, -0.0001573800000000, -0.0002313000000000 ] - [ 0.0000372600000000, -0.0002155000000000, 0.0001308400000000 ] - [ 0.0002899500000000, -0.0011133800000000, -0.0004405400000000 ] - [ -0.0019834400000000, 0.0021026800000000, -0.0015710100000000 ] - [ 0.0001280700000000, 0.0001975100000000, -0.0000499100000000 ] - [ 0.0008736500000000, 0.0000000000000000, 0.0000263900000000 ] - [ -0.0000420700000000, 0.0000000000000000, -0.0003286200000000 ] - [ -0.0001075300000000, 0.0005153600000000, 0.0001503700000000 ] - [ 0.0001680600000000, -0.0001551600000000, 0.0001115600000000 ] - [ -0.0002228500000000, -0.0001926200000000, 0.0000122300000000 ] - [ -0.0003437100000000, -0.0000399000000000, 0.0000417700000000 ] - [ -0.0001462400000000, -0.0001245700000000, 0.0000766700000000 ] - [ 0.0007845400000000, 0.0015330800000000, -0.0002878000000000 ] - [ -0.0019834400000000, -0.0021026800000000, -0.0015710100000000 ] - [ 0.0001280700000000, -0.0001975100000000, -0.0000499100000000 ] - [ -0.0003437100000000, 0.0000399000000000, 0.0000417700000000 ] - [ -0.0002228500000000, 0.0001926200000000, 0.0000122300000000 ] - [ -0.0001075300000000, -0.0005153600000000, 0.0001503700000000 ] - [ 0.0001680600000000, 0.0001551600000000, 0.0001115600000000 ] - [ 0.0020568800000000, -0.0041249000000000, -0.0061899000000000 ] - [ -0.0000068000000000, 0.0001573800000000, -0.0002313000000000 ] - [ 0.0002899500000000, 0.0011133800000000, -0.0004405400000000 ] - [ 0.0000372600000000, 0.0002155000000000, 0.0001308400000000 ] - [ 0.0001952100000000, -0.0003345300000000, -0.0000503000000000 ] - [ -0.0000271500000000, -0.0001996800000000, 0.0001028000000000 ] - [ 0.0000223100000000, -0.0001628900000000, -0.0001011200000000 ] - [ 0.0000494600000000, -0.0002173800000000, -0.0000929600000000 ] - [ 0.0000166600000000, -0.0000202900000000, -0.0004791600000000 ] - [ 0.0000166600000000, 0.0000202900000000, -0.0004791600000000 ] - [ -0.0000074400000000, 0.0000000000000000, -0.0002570700000000 ] - [ -0.0000280700000000, 0.0000000000000000, 0.0002930300000000 ] - [ 0.0000285000000000, -0.0002683100000000, 0.0001677900000000 ] - [ 0.0000285000000000, 0.0002683100000000, 0.0001677900000000 ] - [ 0.0001952100000000, 0.0003345300000000, -0.0000503000000000 ] - [ -0.0000271500000000, 0.0001996800000000, 0.0001028000000000 ] - [ -0.0002444400000000, 0.0000000000000000, 0.0000336000000000 ] - [ -0.0000902500000000, 0.0000000000000000, 0.0000131200000000 ] - [ 0.0002649200000000, 0.0006969700000000, -0.0001459000000000 ] - [ 0.0002649200000000, -0.0006969700000000, -0.0001459000000000 ] - [ -0.0013241300000000, 0.0000000000000000, -0.0064504000000000 ] - [ -0.0001008400000000, 0.0000000000000000, -0.0000371900000000 ] - [ 0.0001469700000000, 0.0000076000000000, 0.0000529800000000 ] - [ 0.0001469700000000, -0.0000076000000000, 0.0000529800000000 ] - [ -0.0001895800000000, -0.0000620400000000, 0.0000736000000000 ] - [ -0.0003124400000000, -0.0001080000000000, -0.0000843700000000 ] - [ 0.0004233400000000, -0.0003117100000000, 0.0001809000000000 ] - [ 0.0002827400000000, -0.0000574700000000, 0.0001104400000000 ] - [ -0.0020456000000000, 0.0003043400000000, -0.0036855200000000 ] - [ -0.0003522800000000, 0.0000658100000000, 0.0001210200000000 ] - [ 0.0003893300000000, 0.0000590900000000, -0.0002033200000000 ] - [ 0.0002542100000000, 0.0002593100000000, -0.0000781300000000 ] - [ 0.0002827400000000, 0.0000574700000000, 0.0001104400000000 ] - [ 0.0004233400000000, 0.0003117100000000, 0.0001809000000000 ] - [ -0.0001895800000000, 0.0000620400000000, 0.0000736000000000 ] - [ -0.0003124400000000, 0.0001080000000000, -0.0000843700000000 ] - [ 0.0002542100000000, -0.0002593100000000, -0.0000781300000000 ] - [ 0.0003893300000000, -0.0000590900000000, -0.0002033200000000 ] - [ -0.0020456000000000, -0.0003043400000000, -0.0036855200000000 ] - [ -0.0003522800000000, -0.0000658100000000, 0.0001210200000000 ] - [ -0.0004038300000000, 0.0000000000000000, 0.0004988400000000 ] - [ -0.0000077300000000, 0.0000000000000000, 0.0001546600000000 ] - [ -0.0000589300000000, -0.0001425000000000, -0.0000746500000000 ] - [ -0.0000589300000000, 0.0001425000000000, -0.0000746500000000 ] - [ 0.0001755500000000, 0.0000000000000000, -0.0011353000000000 ] - [ -0.0000140900000000, 0.0000000000000000, -0.0001651500000000 ] - [ 0.0000074900000000, -0.0000637000000000, -0.0001182100000000 ] - [ 0.0000074900000000, 0.0000637000000000, -0.0001182100000000 ] - [ 0.0003952500000000, 0.0000000000000000, -0.0003136900000000 ] - [ -0.0000182800000000, 0.0000000000000000, -0.0002269700000000 ] - [ -0.0000727300000000, 0.0001314500000000, 0.0001407700000000 ] - [ -0.0000727300000000, -0.0001314500000000, 0.0001407700000000 ] - [ 0.0086863200000000, 0.0000000000000000, -0.0305188100000000 ] - [ -0.0000432800000000, 0.0000000000000000, 0.0002044100000000 ] - [ -0.0000149500000000, -0.0001336900000000, -0.0001353100000000 ] - [ -0.0000149500000000, 0.0001336900000000, -0.0001353100000000 ] - [ 0.0034567300000000, 0.0000000000000000, 0.0707419200000000 ] - [ 0.0000116100000000, 0.0000000000000000, 0.0002997000000000 ] - [ -0.0000044000000000, 0.0001591300000000, -0.0002060600000000 ] - [ -0.0000044000000000, -0.0001591300000000, -0.0002060600000000 ] - [ -0.0000009500000000, 0.0000000000000000, 0.0000617800000000 ] - [ 0.0000274800000000, 0.0000000000000000, -0.0002561000000000 ] - [ -0.0000478000000000, -0.0000417200000000, 0.0003195300000000 ] - [ -0.0000478000000000, 0.0000417200000000, 0.0003195300000000 ]