# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aeaa6836-76f4-4cee-8ead-fe29c2f15061/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 NaMgH4SO6F / P2_1/m (11) / materials id 766031](https://mdr.nims.go.jp/datasets/dea74ed8-4913-467b-925f-5e6a393e2f21) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.686367570000000, 0.000000000000000, -0.015183750000000 ] # a - [ 0.000000000000000, 7.223099400000000, 0.000000000000000 ] # b - [ -2.762551360000000, 0.000000000000000, 6.554103960000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.377918500000000, 0.750000000000000, 0.808820820000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.622081500000000, 0.250000000000000, 0.191179180000000 ] mass: 22.989769 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: H # 5 coordinates: [ 0.571298650000000, 0.426255940000000, 0.689690020000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.571298650000000, 0.073744060000000, 0.689690020000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.695632510000000, 0.901669080000000, 0.619566640000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.695632510000000, 0.598330920000000, 0.619566640000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.304367490000000, 0.401669080000000, 0.380433360000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.304367490000000, 0.098330920000000, 0.380433360000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.428701350000000, 0.926255940000000, 0.310309980000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.428701350000000, 0.573744060000000, 0.310309980000000 ] mass: 1.007940 - symbol: S # 13 coordinates: [ 0.153895720000000, 0.250000000000000, 0.692379360000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.846104280000000, 0.750000000000000, 0.307620640000000 ] mass: 32.065000 - symbol: O # 15 coordinates: [ 0.207563280000000, 0.417415010000000, 0.824725260000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.207563280000000, 0.082584990000000, 0.824725260000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.671838630000000, 0.957435300000000, 0.738600070000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.671838630000000, 0.542564700000000, 0.738600070000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.347686730000000, 0.250000000000000, 0.592226460000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.104028530000000, 0.750000000000000, 0.464529030000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.895971470000000, 0.250000000000000, 0.535470970000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.652313270000000, 0.750000000000000, 0.407773540000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.328161370000000, 0.042564700000000, 0.261399930000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.328161370000000, 0.457435300000000, 0.261399930000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.792436720000000, 0.917415010000000, 0.175274740000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.792436720000000, 0.582584990000000, 0.175274740000000 ] mass: 15.999400 - symbol: F # 27 coordinates: [ 0.118765290000000, 0.750000000000000, 0.982239000000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.881234710000000, 0.250000000000000, 0.017761000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.176057341449979, 0.000000000000000, 0.074208076501219 ] # a* - [ 0.000000000000000, 0.138444723604385, 0.000000000000000 ] # b* - [ 0.000407868211209, 0.000000000000000, 0.152748074029875 ] # c*unit_cell: lattice: - [ 5.686367570000000, 0.000000000000000, -0.015183750000000 ] # a - [ 0.000000000000000, 7.223099400000000, 0.000000000000000 ] # b - [ -2.762551360000000, 0.000000000000000, 6.554103960000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.377918500000000, 0.750000000000000, 0.808820820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.622081500000000, 0.250000000000000, 0.191179180000000 ] mass: 22.989769 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.571298650000000, 0.426255940000000, 0.689690020000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.571298650000000, 0.073744060000000, 0.689690020000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.695632510000000, 0.901669080000000, 0.619566640000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.695632510000000, 0.598330920000000, 0.619566640000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.304367490000000, 0.401669080000000, 0.380433360000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.304367490000000, 0.098330920000000, 0.380433360000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.428701350000000, 0.926255940000000, 0.310309980000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.428701350000000, 0.573744060000000, 0.310309980000000 ] mass: 1.007940 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.153895720000000, 0.250000000000000, 0.692379360000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.846104280000000, 0.750000000000000, 0.307620640000000 ] mass: 32.065000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.207563280000000, 0.417415010000000, 0.824725260000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.207563280000000, 0.082584990000000, 0.824725260000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.671838630000000, 0.957435300000000, 0.738600070000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.671838630000000, 0.542564700000000, 0.738600070000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.347686730000000, 0.250000000000000, 0.592226460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.104028530000000, 0.750000000000000, 0.464529030000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.895971470000000, 0.250000000000000, 0.535470970000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.652313270000000, 0.750000000000000, 0.407773540000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.328161370000000, 0.042564700000000, 0.261399930000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.328161370000000, 0.457435300000000, 0.261399930000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.792436720000000, 0.917415010000000, 0.175274740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.792436720000000, 0.582584990000000, 0.175274740000000 ] mass: 15.999400 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.118765290000000, 0.750000000000000, 0.982239000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.881234710000000, 0.250000000000000, 0.017761000000000 ] mass: 18.998403 reduced_to: 28supercell: lattice: - [ 11.372735140000000, 0.000000000000000, -0.030367500000000 ] # a - [ 0.000000000000000, 14.446198799999999, 0.000000000000000 ] # b - [ -2.762551360000000, 0.000000000000000, 6.554103960000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.188959250000000, 0.375000000000000, 0.808820820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.688959250000000, 0.375000000000000, 0.808820820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.188959250000000, 0.875000000000000, 0.808820820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.688959250000000, 0.875000000000000, 0.808820820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.311040750000000, 0.125000000000000, 0.191179180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.811040750000000, 0.125000000000000, 0.191179180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.311040750000000, 0.625000000000000, 0.191179180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.811040750000000, 0.625000000000000, 0.191179180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.285649325000000, 0.213127970000000, 0.689690020000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.785649325000000, 0.213127970000000, 0.689690020000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.285649325000000, 0.713127970000000, 0.689690020000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.785649325000000, 0.713127970000000, 0.689690020000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.285649325000000, 0.036872030000000, 0.689690020000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.785649325000000, 0.036872030000000, 0.689690020000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.285649325000000, 0.536872030000000, 0.689690020000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.785649325000000, 0.536872030000000, 0.689690020000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.347816255000000, 0.450834540000000, 0.619566640000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.847816255000000, 0.450834540000000, 0.619566640000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.347816255000000, 0.950834540000000, 0.619566640000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.847816255000000, 0.950834540000000, 0.619566640000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.347816255000000, 0.299165460000000, 0.619566640000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.847816255000000, 0.299165460000000, 0.619566640000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.347816255000000, 0.799165460000000, 0.619566640000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.847816255000000, 0.799165460000000, 0.619566640000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.152183745000000, 0.200834540000000, 0.380433360000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.652183745000000, 0.200834540000000, 0.380433360000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.152183745000000, 0.700834540000000, 0.380433360000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.652183745000000, 0.700834540000000, 0.380433360000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.152183745000000, 0.049165460000000, 0.380433360000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.652183745000000, 0.049165460000000, 0.380433360000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.152183745000000, 0.549165460000000, 0.380433360000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.652183745000000, 0.549165460000000, 0.380433360000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.214350675000000, 0.463127970000000, 0.310309980000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.714350675000000, 0.463127970000000, 0.310309980000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.214350675000000, 0.963127970000000, 0.310309980000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.714350675000000, 0.963127970000000, 0.310309980000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.214350675000000, 0.286872030000000, 0.310309980000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.714350675000000, 0.286872030000000, 0.310309980000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.214350675000000, 0.786872030000000, 0.310309980000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.714350675000000, 0.786872030000000, 0.310309980000000 ] mass: 1.007940 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.076947860000000, 0.125000000000000, 0.692379360000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.576947860000000, 0.125000000000000, 0.692379360000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.076947860000000, 0.625000000000000, 0.692379360000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.576947860000000, 0.625000000000000, 0.692379360000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.423052140000000, 0.375000000000000, 0.307620640000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.923052140000000, 0.375000000000000, 0.307620640000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.423052140000000, 0.875000000000000, 0.307620640000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.923052140000000, 0.875000000000000, 0.307620640000000 ] mass: 32.065000 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.103781640000000, 0.208707505000000, 0.824725260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.603781640000000, 0.208707505000000, 0.824725260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.103781640000000, 0.708707505000000, 0.824725260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.603781640000000, 0.708707505000000, 0.824725260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.103781640000000, 0.041292495000000, 0.824725260000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.603781640000000, 0.041292495000000, 0.824725260000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.103781640000000, 0.541292495000000, 0.824725260000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.603781640000000, 0.541292495000000, 0.824725260000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.335919315000000, 0.478717650000000, 0.738600070000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.835919315000000, 0.478717650000000, 0.738600070000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.335919315000000, 0.978717650000000, 0.738600070000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.835919315000000, 0.978717650000000, 0.738600070000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.335919315000000, 0.271282350000000, 0.738600070000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.835919315000000, 0.271282350000000, 0.738600070000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.335919315000000, 0.771282350000000, 0.738600070000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.835919315000000, 0.771282350000000, 0.738600070000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.173843365000000, 0.125000000000000, 0.592226460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.673843365000000, 0.125000000000000, 0.592226460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.173843365000000, 0.625000000000000, 0.592226460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.673843365000000, 0.625000000000000, 0.592226460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.052014265000000, 0.375000000000000, 0.464529030000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.552014265000000, 0.375000000000000, 0.464529030000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.052014265000000, 0.875000000000000, 0.464529030000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.552014265000000, 0.875000000000000, 0.464529030000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.447985735000000, 0.125000000000000, 0.535470970000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.947985735000000, 0.125000000000000, 0.535470970000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.447985735000000, 0.625000000000000, 0.535470970000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.947985735000000, 0.625000000000000, 0.535470970000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.326156635000000, 0.375000000000000, 0.407773540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.826156635000000, 0.375000000000000, 0.407773540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.326156635000000, 0.875000000000000, 0.407773540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.826156635000000, 0.875000000000000, 0.407773540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.164080685000000, 0.021282350000000, 0.261399930000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.664080685000000, 0.021282350000000, 0.261399930000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.164080685000000, 0.521282350000000, 0.261399930000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.664080685000000, 0.521282350000000, 0.261399930000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.164080685000000, 0.228717650000000, 0.261399930000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.664080685000000, 0.228717650000000, 0.261399930000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.164080685000000, 0.728717650000000, 0.261399930000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.664080685000000, 0.728717650000000, 0.261399930000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.396218360000000, 0.458707505000000, 0.175274740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.896218360000000, 0.458707505000000, 0.175274740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.396218360000000, 0.958707505000000, 0.175274740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.896218360000000, 0.958707505000000, 0.175274740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.396218360000000, 0.291292495000000, 0.175274740000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.896218360000000, 0.291292495000000, 0.175274740000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.396218360000000, 0.791292495000000, 0.175274740000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.896218360000000, 0.791292495000000, 0.175274740000000 ] mass: 15.999400 reduced_to: 101 - symbol: F # 105 coordinates: [ 0.059382645000000, 0.375000000000000, 0.982239000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.559382645000000, 0.375000000000000, 0.982239000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.059382645000000, 0.875000000000000, 0.982239000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.559382645000000, 0.875000000000000, 0.982239000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.440617355000000, 0.125000000000000, 0.017761000000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.940617355000000, 0.125000000000000, 0.017761000000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.440617355000000, 0.625000000000000, 0.017761000000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.940617355000000, 0.625000000000000, 0.017761000000000 ] mass: 18.998403 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.105755900000000, 0.000000000000000, 0.071260160000000 ] - [ 0.000000000000000, 1.183720270000000, 0.000000000000000 ] - [ 0.050248270000000, 0.000000000000000, 1.189734070000000 ]- # 2 (Na) - [ 1.105755900000000, 0.000000000000000, 0.071260160000000 ] - [ 0.000000000000000, 1.183720270000000, 0.000000000000000 ] - [ 0.050248270000000, 0.000000000000000, 1.189734070000000 ]- # 3 (Mg) - [ 1.974755630000000, 0.146099330000000, -0.070029010000000 ] - [ 0.289508730000000, 2.032774120000000, -0.290529920000000 ] - [ -0.178078220000000, -0.123159240000000, 2.249122770000000 ]- # 4 (Mg) - [ 1.974755630000000, -0.146099330000000, -0.070029010000000 ] - [ -0.289508730000000, 2.032774120000000, 0.290529920000000 ] - [ -0.178078220000000, 0.123159240000000, 2.249122770000000 ]- # 5 (H) - [ 0.769095740000000, 0.443902880000000, 0.193694040000000 ] - [ 0.354882170000000, 0.806236850000000, 0.141966220000000 ] - [ 0.130973320000000, 0.072184830000000, 0.312399350000000 ]- # 6 (H) - [ 0.769095740000000, -0.443902880000000, 0.193694040000000 ] - [ -0.354882170000000, 0.806236850000000, -0.141966220000000 ] - [ 0.130973320000000, -0.072184830000000, 0.312399350000000 ]- # 7 (H) - [ 0.458816160000000, -0.145567700000000, -0.238118580000000 ] - [ -0.114313370000000, 0.619734380000000, 0.372101740000000 ] - [ -0.177594370000000, 0.382720850000000, 0.729948320000000 ]- # 8 (H) - [ 0.458816160000000, 0.145567700000000, -0.238118580000000 ] - [ 0.114313370000000, 0.619734380000000, -0.372101740000000 ] - [ -0.177594370000000, -0.382720850000000, 0.729948320000000 ]- # 9 (H) - [ 0.458816160000000, 0.145567700000000, -0.238118580000000 ] - [ 0.114313370000000, 0.619734380000000, -0.372101740000000 ] - [ -0.177594370000000, -0.382720850000000, 0.729948320000000 ]- # 10 (H) - [ 0.458816160000000, -0.145567700000000, -0.238118580000000 ] - [ -0.114313370000000, 0.619734380000000, 0.372101740000000 ] - [ -0.177594370000000, 0.382720850000000, 0.729948320000000 ]- # 11 (H) - [ 0.769095740000000, -0.443902880000000, 0.193694040000000 ] - [ -0.354882170000000, 0.806236850000000, -0.141966220000000 ] - [ 0.130973320000000, -0.072184830000000, 0.312399350000000 ]- # 12 (H) - [ 0.769095740000000, 0.443902880000000, 0.193694040000000 ] - [ 0.354882170000000, 0.806236850000000, 0.141966220000000 ] - [ 0.130973320000000, 0.072184830000000, 0.312399350000000 ]- # 13 (S) - [ 3.581699270000000, 0.000000000000000, -0.351849230000000 ] - [ 0.000000000000000, 3.049917690000000, 0.000000000000000 ] - [ -0.292055270000000, 0.000000000000000, 3.112968700000000 ]- # 14 (S) - [ 3.581699270000000, 0.000000000000000, -0.351849230000000 ] - [ 0.000000000000000, 3.049917690000001, 0.000000000000000 ] - [ -0.292055270000000, 0.000000000000000, 3.112968700000000 ]- # 15 (O) - [ -1.106203760000000, 0.175291150000000, 0.225380940000000 ] - [ 0.142894290000000, -1.658748680000000, -0.624171860000000 ] - [ 0.201369760000000, -0.544698630000000, -1.381371640000000 ]- # 16 (O) - [ -1.106203760000000, -0.175291150000000, 0.225380940000000 ] - [ -0.142894290000000, -1.658748680000000, 0.624171860000000 ] - [ 0.201369760000000, 0.544698630000000, -1.381371640000000 ]- # 17 (O) - [ -1.117048540000000, 0.255821250000000, -0.057455930000000 ] - [ 0.182694640000000, -1.158776930000000, -0.122878650000000 ] - [ -0.033797550000000, -0.178401640000000, -1.055968380000000 ]- # 18 (O) - [ -1.117048540000000, -0.255821250000000, -0.057455930000000 ] - [ -0.182694640000000, -1.158776930000000, 0.122878650000000 ] - [ -0.033797550000000, 0.178401640000000, -1.055968380000000 ]- # 19 (O) - [ -2.248110430000000, 0.000000000000000, 0.575741420000000 ] - [ 0.000000000000000, -1.341472000000000, 0.000000000000000 ] - [ 0.553323470000000, 0.000000000000000, -1.412485070000000 ]- # 20 (O) - [ -1.457387730000000, 0.000000000000000, -0.504224220000000 ] - [ 0.000000000000000, -0.869396470000000, 0.000000000000000 ] - [ -0.446454040000000, 0.000000000000000, -1.365749880000000 ]- # 21 (O) - [ -1.457387730000000, 0.000000000000000, -0.504224220000000 ] - [ 0.000000000000000, -0.869396470000000, 0.000000000000000 ] - [ -0.446454040000000, 0.000000000000000, -1.365749880000000 ]- # 22 (O) - [ -2.248110430000000, 0.000000000000000, 0.575741420000000 ] - [ 0.000000000000000, -1.341472000000000, 0.000000000000000 ] - [ 0.553323470000000, 0.000000000000000, -1.412485070000000 ]- # 23 (O) - [ -1.117048540000000, 0.255821250000000, -0.057455930000000 ] - [ 0.182694640000000, -1.158776930000000, -0.122878650000000 ] - [ -0.033797550000000, -0.178401640000000, -1.055968380000000 ]- # 24 (O) - [ -1.117048540000000, -0.255821250000000, -0.057455930000000 ] - [ -0.182694640000000, -1.158776930000000, 0.122878650000000 ] - [ -0.033797550000000, 0.178401640000000, -1.055968380000000 ]- # 25 (O) - [ -1.106203760000000, -0.175291150000000, 0.225380940000000 ] - [ -0.142894290000000, -1.658748680000000, 0.624171860000000 ] - [ 0.201369760000000, 0.544698630000000, -1.381371640000000 ]- # 26 (O) - [ -1.106203760000000, 0.175291150000000, 0.225380940000000 ] - [ 0.142894290000000, -1.658748680000000, -0.624171860000000 ] - [ 0.201369760000000, -0.544698630000000, -1.381371640000000 ]- # 27 (F) - [ -0.966031810000000, 0.000000000000000, 0.032099950000000 ] - [ 0.000000000000000, -1.272434850000000, 0.000000000000000 ] - [ 0.071113460000000, 0.000000000000000, -0.983605870000000 ]- # 28 (F) - [ -0.966031810000000, 0.000000000000000, 0.032099950000000 ] - [ 0.000000000000000, -1.272434850000000, 0.000000000000000 ] - [ 0.071113460000000, 0.000000000000000, -0.983605870000000 ]dielectric_constant: - [ 2.355966370000000, 0.000000000000000, -0.034153420000000 ] - [ 0.000000000000000, 2.345953780000000, 0.000000000000000 ] - [ -0.034153400000000, 0.000000000000000, 2.337598320000000 ]displacements:- atom: 1 displacement: [ 0.0099999643502973, 0.0000000000000000, -0.0000267019247058 ] forces: - [ -0.0368969100000000, 0.0000000000000000, 0.0092033600000000 ] - [ 0.0019027200000000, 0.0000000000000000, 0.0003282200000000 ] - [ -0.0001254300000000, 0.0000000000000000, -0.0002060100000000 ] - [ 0.0003612000000000, 0.0000000000000000, -0.0001110300000000 ] - [ -0.0009233200000000, -0.0005016900000000, -0.0000916900000000 ] - [ 0.0003579500000000, 0.0002704700000000, 0.0003958800000000 ] - [ -0.0009233200000000, 0.0005016900000000, -0.0000916900000000 ] - [ 0.0003579500000000, -0.0002704700000000, 0.0003958800000000 ] - [ 0.0001449800000000, 0.0004394500000000, -0.0001979600000000 ] - [ 0.0001014800000000, -0.0006074700000000, 0.0000852200000000 ] - [ 0.0031079700000000, -0.0052428400000000, -0.0024197200000000 ] - [ 0.0039065300000000, 0.0030003700000000, 0.0025114400000000 ] - [ 0.0031079700000000, 0.0052428400000000, -0.0024197200000000 ] - [ 0.0039065300000000, -0.0030003700000000, 0.0025114400000000 ] - [ 0.0001449800000000, -0.0004394500000000, -0.0001979600000000 ] - [ 0.0001014800000000, 0.0006074700000000, 0.0000852200000000 ] - [ -0.0020495300000000, -0.0035458900000000, -0.0011751600000000 ] - [ 0.0005636800000000, 0.0006027900000000, 0.0000066100000000 ] - [ -0.0004658600000000, -0.0002778300000000, -0.0004443400000000 ] - [ 0.0001292300000000, -0.0002057400000000, -0.0001740200000000 ] - [ -0.0004658600000000, 0.0002778300000000, -0.0004443400000000 ] - [ 0.0001292300000000, 0.0002057400000000, -0.0001740200000000 ] - [ -0.0020495300000000, 0.0035458900000000, -0.0011751600000000 ] - [ 0.0005636800000000, -0.0006027900000000, 0.0000066100000000 ] - [ 0.0025520900000000, 0.0010421600000000, -0.0020528200000000 ] - [ 0.0011028800000000, -0.0002605000000000, 0.0006162100000000 ] - [ -0.0000035700000000, 0.0000730000000000, -0.0001046000000000 ] - [ 0.0000831100000000, 0.0001565600000000, -0.0000299600000000 ] - [ 0.0025520900000000, -0.0010421600000000, -0.0020528200000000 ] - [ 0.0011028800000000, 0.0002605000000000, 0.0006162100000000 ] - [ -0.0000035700000000, -0.0000730000000000, -0.0001046000000000 ] - [ 0.0000831100000000, -0.0001565600000000, -0.0000299600000000 ] - [ -0.0003255700000000, -0.0000008400000000, -0.0002966200000000 ] - [ 0.0002535400000000, 0.0000156400000000, 0.0002233400000000 ] - [ -0.0000966900000000, 0.0000658400000000, 0.0000533500000000 ] - [ 0.0000897100000000, 0.0001770600000000, 0.0000772100000000 ] - [ -0.0000966900000000, -0.0000658400000000, 0.0000533500000000 ] - [ 0.0000897100000000, -0.0001770600000000, 0.0000772100000000 ] - [ -0.0003255700000000, 0.0000008400000000, -0.0002966200000000 ] - [ 0.0002535400000000, -0.0000156400000000, 0.0002233400000000 ] - [ -0.0012952200000000, 0.0003351300000000, -0.0013398300000000 ] - [ 0.0011877100000000, -0.0009404100000000, 0.0008208300000000 ] - [ 0.0000072500000000, -0.0002244300000000, 0.0002272200000000 ] - [ 0.0002960700000000, -0.0004049000000000, 0.0003549000000000 ] - [ -0.0012952200000000, -0.0003351300000000, -0.0013398300000000 ] - [ 0.0011877100000000, 0.0009404100000000, 0.0008208300000000 ] - [ 0.0000072500000000, 0.0002244300000000, 0.0002272200000000 ] - [ 0.0002960700000000, 0.0004049000000000, 0.0003549000000000 ] - [ -0.0029408900000000, 0.0040981700000000, 0.0031426400000000 ] - [ 0.0019611600000000, -0.0012698500000000, -0.0003609000000000 ] - [ -0.0029408900000000, -0.0040981700000000, 0.0031426400000000 ] - [ 0.0019611600000000, 0.0012698500000000, -0.0003609000000000 ] - [ 0.0011103200000000, 0.0000000000000000, 0.0051501400000000 ] - [ 0.0039476700000000, 0.0000000000000000, 0.0034707700000000 ] - [ -0.0001903300000000, 0.0000000000000000, 0.0004120500000000 ] - [ 0.0002619500000000, 0.0000000000000000, 0.0001670500000000 ] - [ 0.0022440800000000, -0.0024366400000000, -0.0013269800000000 ] - [ -0.0011136700000000, 0.0007870000000000, 0.0002839600000000 ] - [ 0.0003859300000000, 0.0017213800000000, -0.0000168300000000 ] - [ -0.0002745400000000, -0.0004762900000000, -0.0000326600000000 ] - [ 0.0003859300000000, -0.0017213800000000, -0.0000168300000000 ] - [ -0.0002745400000000, 0.0004762900000000, -0.0000326600000000 ] - [ 0.0022440800000000, 0.0024366400000000, -0.0013269800000000 ] - [ -0.0011136700000000, -0.0007870000000000, 0.0002839600000000 ] - [ 0.0049748300000000, 0.0002658000000000, -0.0008432100000000 ] - [ -0.0014010800000000, 0.0007579500000000, -0.0005132100000000 ] - [ 0.0005016700000000, -0.0003015800000000, 0.0003598100000000 ] - [ -0.0000352000000000, -0.0003857800000000, 0.0000826500000000 ] - [ 0.0049748300000000, -0.0002658000000000, -0.0008432100000000 ] - [ -0.0014010800000000, -0.0007579500000000, -0.0005132100000000 ] - [ 0.0005016700000000, 0.0003015800000000, 0.0003598100000000 ] - [ -0.0000352000000000, 0.0003857800000000, 0.0000826500000000 ] - [ 0.0030985600000000, 0.0005282900000000, -0.0005226400000000 ] - [ -0.0010649400000000, -0.0001321200000000, 0.0000258400000000 ] - [ 0.0030985600000000, -0.0005282900000000, -0.0005226400000000 ] - [ -0.0010649400000000, 0.0001321200000000, 0.0000258400000000 ] - [ 0.0008745000000000, 0.0000000000000000, 0.0015433700000000 ] - [ -0.0016023300000000, 0.0000000000000000, -0.0015737500000000 ] - [ -0.0000899200000000, 0.0000000000000000, -0.0000443200000000 ] - [ -0.0000629000000000, 0.0000000000000000, 0.0000007300000000 ] - [ -0.0006684500000000, 0.0005948800000000, -0.0002159300000000 ] - [ 0.0003548800000000, -0.0008843400000000, -0.0006350300000000 ] - [ -0.0006684500000000, -0.0005948800000000, -0.0002159300000000 ] - [ 0.0003548800000000, 0.0008843400000000, -0.0006350300000000 ] - [ 0.0004355600000000, 0.0000000000000000, 0.0016501600000000 ] - [ -0.0018715200000000, 0.0000000000000000, -0.0009194900000000 ] - [ 0.0000147300000000, 0.0000000000000000, 0.0000282100000000 ] - [ -0.0004595600000000, 0.0000000000000000, -0.0000064100000000 ] - [ -0.0000243000000000, 0.0002747500000000, -0.0000658200000000 ] - [ -0.0005057800000000, 0.0005026900000000, -0.0003425100000000 ] - [ 0.0009680300000000, 0.0006076600000000, 0.0014683600000000 ] - [ -0.0013900300000000, 0.0004705000000000, -0.0008929700000000 ] - [ 0.0009680300000000, -0.0006076600000000, 0.0014683600000000 ] - [ -0.0013900300000000, -0.0004705000000000, -0.0008929700000000 ] - [ -0.0000243000000000, -0.0002747500000000, -0.0000658200000000 ] - [ -0.0005057800000000, -0.0005026900000000, -0.0003425100000000 ] - [ -0.0000289200000000, -0.0004747200000000, -0.0026382700000000 ] - [ -0.0011742000000000, 0.0008339600000000, -0.0004434500000000 ] - [ 0.0000774400000000, 0.0001057100000000, -0.0001695800000000 ] - [ -0.0001314700000000, -0.0000750400000000, -0.0001039100000000 ] - [ -0.0000289200000000, 0.0004747200000000, -0.0026382700000000 ] - [ -0.0011742000000000, -0.0008339600000000, -0.0004434500000000 ] - [ 0.0000774400000000, -0.0001057100000000, -0.0001695800000000 ] - [ -0.0001314700000000, 0.0000750400000000, -0.0001039100000000 ] - [ 0.0102661400000000, 0.0000000000000000, -0.0041087100000000 ] - [ -0.0022776400000000, 0.0000000000000000, -0.0006868900000000 ] - [ -0.0000876100000000, 0.0000000000000000, 0.0003384800000000 ] - [ -0.0000915800000000, 0.0000000000000000, 0.0001954300000000 ] - [ -0.0001007900000000, 0.0011740400000000, -0.0005842200000000 ] - [ -0.0001462400000000, -0.0006545400000000, -0.0001163300000000 ] - [ -0.0001007900000000, -0.0011740400000000, -0.0005842200000000 ] - [ -0.0001462400000000, 0.0006545400000000, -0.0001163300000000 ]- atom: 1 displacement: [ -0.0099999643502973, 0.0000000000000000, 0.0000267019247058 ] forces: - [ 0.0373748800000000, 0.0000000000000000, -0.0098150700000000 ] - [ -0.0015973300000000, 0.0000000000000000, -0.0006524600000000 ] - [ 0.0004280200000000, 0.0000000000000000, -0.0001186400000000 ] - [ -0.0000580900000000, 0.0000000000000000, -0.0002124900000000 ] - [ 0.0006173800000000, 0.0005034700000000, 0.0004139300000000 ] - [ -0.0006609300000000, -0.0002704200000000, -0.0000707100000000 ] - [ 0.0006173800000000, -0.0005034700000000, 0.0004139300000000 ] - [ -0.0006609300000000, 0.0002704200000000, -0.0000707100000000 ] - [ -0.0001434300000000, -0.0004390800000000, 0.0001981200000000 ] - [ -0.0001025700000000, 0.0006066500000000, -0.0000862100000000 ] - [ -0.0031275000000000, 0.0052710700000000, 0.0024501500000000 ] - [ -0.0038920600000000, -0.0029714600000000, -0.0025000000000000 ] - [ -0.0031275000000000, -0.0052710700000000, 0.0024501500000000 ] - [ -0.0038920600000000, 0.0029714600000000, -0.0025000000000000 ] - [ -0.0001434300000000, 0.0004390800000000, 0.0001981200000000 ] - [ -0.0001025700000000, -0.0006066500000000, -0.0000862100000000 ] - [ 0.0017312500000000, 0.0029250200000000, 0.0005865000000000 ] - [ -0.0008712700000000, -0.0012250600000000, -0.0005972100000000 ] - [ 0.0001561800000000, -0.0003397900000000, -0.0001454200000000 ] - [ -0.0004346000000000, -0.0004097100000000, -0.0004149800000000 ] - [ 0.0001561800000000, 0.0003397900000000, -0.0001454200000000 ] - [ -0.0004346000000000, 0.0004097100000000, -0.0004149800000000 ] - [ 0.0017312500000000, -0.0029250200000000, 0.0005865000000000 ] - [ -0.0008712700000000, 0.0012250600000000, -0.0005972100000000 ] - [ -0.0024800600000000, -0.0007940000000000, 0.0018985400000000 ] - [ -0.0010626500000000, 0.0004842400000000, -0.0007616600000000 ] - [ 0.0000497100000000, 0.0001475500000000, -0.0000307000000000 ] - [ -0.0000343600000000, 0.0000639500000000, -0.0001065400000000 ] - [ -0.0024800600000000, 0.0007940000000000, 0.0018985400000000 ] - [ -0.0010626500000000, -0.0004842400000000, -0.0007616600000000 ] - [ 0.0000497100000000, -0.0001475500000000, -0.0000307000000000 ] - [ -0.0000343600000000, -0.0000639500000000, -0.0001065400000000 ] - [ 0.0002755700000000, 0.0002230000000000, 0.0004331900000000 ] - [ -0.0003024400000000, 0.0002047300000000, -0.0000876800000000 ] - [ 0.0000476300000000, 0.0001538300000000, 0.0000842900000000 ] - [ -0.0001365400000000, 0.0000442600000000, 0.0000571000000000 ] - [ 0.0000476300000000, -0.0001538300000000, 0.0000842900000000 ] - [ -0.0001365400000000, -0.0000442600000000, 0.0000571000000000 ] - [ 0.0002755700000000, -0.0002230000000000, 0.0004331900000000 ] - [ -0.0003024400000000, -0.0002047300000000, -0.0000876800000000 ] - [ 0.0016002300000000, -0.0009497600000000, 0.0019258400000000 ] - [ -0.0008796800000000, 0.0003239100000000, -0.0002304100000000 ] - [ 0.0002985200000000, -0.0003919400000000, 0.0003619700000000 ] - [ 0.0000121500000000, -0.0002121700000000, 0.0002345600000000 ] - [ 0.0016002300000000, 0.0009497600000000, 0.0019258400000000 ] - [ -0.0008796800000000, -0.0003239100000000, -0.0002304100000000 ] - [ 0.0002985200000000, 0.0003919400000000, 0.0003619700000000 ] - [ 0.0000121500000000, 0.0002121700000000, 0.0002345600000000 ] - [ 0.0029137400000000, -0.0040794200000000, -0.0036221100000000 ] - [ -0.0019917100000000, 0.0012664500000000, -0.0001384700000000 ] - [ 0.0029137400000000, 0.0040794200000000, -0.0036221100000000 ] - [ -0.0019917100000000, -0.0012664500000000, -0.0001384700000000 ] - [ -0.0010939600000000, 0.0000000000000000, -0.0046699200000000 ] - [ -0.0038598200000000, 0.0000000000000000, -0.0029696800000000 ] - [ 0.0002098300000000, 0.0000000000000000, 0.0000818400000000 ] - [ -0.0002319300000000, 0.0000000000000000, 0.0003297600000000 ] - [ -0.0022030600000000, 0.0024113600000000, 0.0015723500000000 ] - [ 0.0011752700000000, -0.0007859500000000, -0.0000352100000000 ] - [ -0.0003243100000000, -0.0017166000000000, 0.0002636500000000 ] - [ 0.0003346500000000, 0.0004717800000000, 0.0002784500000000 ] - [ -0.0003243100000000, 0.0017166000000000, 0.0002636500000000 ] - [ 0.0003346500000000, -0.0004717800000000, 0.0002784500000000 ] - [ -0.0022030600000000, -0.0024113600000000, 0.0015723500000000 ] - [ 0.0011752700000000, 0.0007859500000000, -0.0000352100000000 ] - [ -0.0042306100000000, -0.0008038700000000, 0.0011946500000000 ] - [ 0.0018963400000000, -0.0015114000000000, 0.0009395700000000 ] - [ -0.0000087000000000, -0.0004428000000000, 0.0000632100000000 ] - [ 0.0005227100000000, -0.0003592800000000, 0.0003425900000000 ] - [ -0.0042306100000000, 0.0008038700000000, 0.0011946500000000 ] - [ 0.0018963400000000, 0.0015114000000000, 0.0009395700000000 ] - [ -0.0000087000000000, 0.0004428000000000, 0.0000632100000000 ] - [ 0.0005227100000000, 0.0003592800000000, 0.0003425900000000 ] - [ -0.0026551500000000, -0.0005284200000000, 0.0004799200000000 ] - [ 0.0015021700000000, 0.0001350800000000, -0.0000672500000000 ] - [ -0.0026551500000000, 0.0005284200000000, 0.0004799200000000 ] - [ 0.0015021700000000, -0.0001350800000000, -0.0000672500000000 ] - [ -0.0010103200000000, 0.0000000000000000, -0.0015503100000000 ] - [ 0.0014685500000000, 0.0000000000000000, 0.0015966000000000 ] - [ -0.0000486700000000, 0.0000000000000000, 0.0000581400000000 ] - [ -0.0000720300000000, 0.0000000000000000, 0.0000167100000000 ] - [ 0.0008096900000000, -0.0005953800000000, 0.0002035200000000 ] - [ -0.0002240700000000, 0.0008827500000000, 0.0006113700000000 ] - [ 0.0008096900000000, 0.0005953800000000, 0.0002035200000000 ] - [ -0.0002240700000000, -0.0008827500000000, 0.0006113700000000 ] - [ -0.0008755800000000, 0.0000000000000000, -0.0015985900000000 ] - [ 0.0014129200000000, 0.0000000000000000, 0.0009745900000000 ] - [ -0.0004485500000000, 0.0000000000000000, 0.0000146400000000 ] - [ 0.0000184600000000, 0.0000000000000000, 0.0000488100000000 ] - [ -0.0004656000000000, 0.0004700500000000, -0.0003607300000000 ] - [ 0.0000135100000000, 0.0002417300000000, -0.0000788200000000 ] - [ -0.0014571800000000, 0.0001346900000000, -0.0018918600000000 ] - [ 0.0008985200000000, 0.0002732800000000, 0.0004678500000000 ] - [ -0.0014571800000000, -0.0001346900000000, -0.0018918600000000 ] - [ 0.0008985200000000, -0.0002732800000000, 0.0004678500000000 ] - [ -0.0004656000000000, -0.0004700500000000, -0.0003607300000000 ] - [ 0.0000135100000000, -0.0002417300000000, -0.0000788200000000 ] - [ -0.0000141400000000, 0.0004692600000000, 0.0023943100000000 ] - [ 0.0011008800000000, -0.0008259600000000, 0.0001821300000000 ] - [ -0.0001363600000000, -0.0001082400000000, -0.0000759100000000 ] - [ 0.0000698500000000, 0.0000740200000000, -0.0001440300000000 ] - [ -0.0000141400000000, -0.0004692600000000, 0.0023943100000000 ] - [ 0.0011008800000000, 0.0008259600000000, 0.0001821300000000 ] - [ -0.0001363600000000, 0.0001082400000000, -0.0000759100000000 ] - [ 0.0000698500000000, -0.0000740200000000, -0.0001440300000000 ] - [ -0.0110459600000000, 0.0000000000000000, 0.0050140400000000 ] - [ 0.0021414400000000, 0.0000000000000000, 0.0011601700000000 ] - [ -0.0000344400000000, 0.0000000000000000, 0.0001401800000000 ] - [ -0.0000296100000000, 0.0000000000000000, 0.0002838200000000 ] - [ 0.0002241300000000, -0.0011720000000000, 0.0001051900000000 ] - [ 0.0002649900000000, 0.0006560500000000, -0.0003631100000000 ] - [ 0.0002241300000000, 0.0011720000000000, 0.0001051900000000 ] - [ 0.0002649900000000, -0.0006560500000000, -0.0003631100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000027900000000, -0.0180638400000000, -0.0001313900000000 ] - [ 0.0001522200000000, -0.0008891300000000, -0.0001612500000000 ] - [ 0.0001519100000000, 0.0014882700000000, -0.0001612400000000 ] - [ 0.0001499500000000, 0.0006917300000000, -0.0001618800000000 ] - [ -0.0006551400000000, 0.0008991400000000, -0.0007911300000000 ] - [ 0.0001190200000000, 0.0000548600000000, 0.0005303700000000 ] - [ 0.0003568900000000, 0.0008991500000000, 0.0011241200000000 ] - [ -0.0004230500000000, 0.0000491900000000, -0.0002079300000000 ] - [ 0.0010184600000000, 0.0018477200000000, -0.0005232300000000 ] - [ -0.0002284400000000, 0.0013213100000000, -0.0003262500000000 ] - [ -0.0043525200000000, -0.0014885600000000, 0.0019612800000000 ] - [ 0.0027324800000000, -0.0006605500000000, 0.0019615900000000 ] - [ 0.0043317400000000, -0.0014514000000000, -0.0019491200000000 ] - [ -0.0027288400000000, -0.0006448100000000, -0.0019609100000000 ] - [ -0.0010233300000000, 0.0018482600000000, 0.0005251500000000 ] - [ 0.0002314500000000, 0.0013202100000000, 0.0003262900000000 ] - [ -0.0023164300000000, 0.0024456300000000, 0.0006930100000000 ] - [ 0.0000495400000000, -0.0003690500000000, -0.0002302600000000 ] - [ 0.0006692400000000, 0.0008278100000000, 0.0000053600000000 ] - [ -0.0002468400000000, -0.0000146000000000, -0.0002834400000000 ] - [ -0.0009740600000000, 0.0014417500000000, -0.0005925300000000 ] - [ -0.0000614600000000, 0.0006030500000000, -0.0003052100000000 ] - [ 0.0020502700000000, 0.0030764000000000, -0.0012961500000000 ] - [ -0.0003557000000000, 0.0002413700000000, -0.0003572900000000 ] - [ 0.0013844600000000, -0.0018921400000000, -0.0017077000000000 ] - [ -0.0003036300000000, -0.0006865800000000, -0.0006603200000000 ] - [ -0.0001520800000000, 0.0006377500000000, 0.0003002200000000 ] - [ 0.0000420400000000, 0.0006577900000000, 0.0002349500000000 ] - [ -0.0013427900000000, -0.0021040100000000, 0.0015740700000000 ] - [ 0.0003532400000000, -0.0009014100000000, 0.0005246700000000 ] - [ 0.0001984900000000, 0.0004167300000000, -0.0004344700000000 ] - [ 0.0000045000000000, 0.0004370100000000, -0.0003692300000000 ] - [ -0.0001219500000000, 0.0002440000000000, 0.0009608000000000 ] - [ -0.0000320400000000, 0.0000042600000000, 0.0001461000000000 ] - [ 0.0002771000000000, 0.0008795700000000, -0.0007819000000000 ] - [ -0.0000189300000000, 0.0003160100000000, -0.0000677300000000 ] - [ -0.0003236400000000, 0.0006575400000000, 0.0009134400000000 ] - [ -0.0000282400000000, 0.0000973700000000, 0.0002030500000000 ] - [ 0.0000785500000000, 0.0000190400000000, -0.0008354400000000 ] - [ -0.0000153800000000, -0.0002200600000000, -0.0000132700000000 ] - [ 0.0006969200000000, -0.0016848100000000, 0.0006045300000000 ] - [ 0.0003509600000000, -0.0009014900000000, 0.0003331300000000 ] - [ -0.0002214000000000, 0.0004744500000000, 0.0001262000000000 ] - [ 0.0000048000000000, 0.0001928600000000, 0.0002487600000000 ] - [ -0.0003897300000000, -0.0010593800000000, -0.0000172400000000 ] - [ -0.0000413300000000, -0.0002805800000000, 0.0002572000000000 ] - [ 0.0005273700000000, 0.0010899900000000, 0.0004627800000000 ] - [ 0.0003021200000000, 0.0008082600000000, 0.0003395600000000 ] - [ 0.0006359200000000, 0.0104050500000000, 0.0055743800000000 ] - [ -0.0008577000000000, 0.0006862500000000, -0.0007837900000000 ] - [ -0.0006765600000000, 0.0104719500000000, -0.0060968800000000 ] - [ 0.0008339700000000, 0.0006722900000000, 0.0002856600000000 ] - [ -0.0000004800000000, -0.0103841900000000, 0.0002342500000000 ] - [ 0.0000329200000000, -0.0030219300000000, 0.0002653200000000 ] - [ 0.0000110400000000, 0.0023670400000000, 0.0002493200000000 ] - [ 0.0000105300000000, 0.0025514400000000, 0.0002479700000000 ] - [ -0.0009816200000000, -0.0035535200000000, -0.0020444800000000 ] - [ 0.0005711200000000, -0.0001094400000000, 0.0002082000000000 ] - [ 0.0002956000000000, -0.0040601200000000, -0.0003971300000000 ] - [ -0.0000837200000000, -0.0005095600000000, -0.0001458900000000 ] - [ -0.0002341400000000, -0.0040510300000000, 0.0006456400000000 ] - [ 0.0001407200000000, -0.0005130200000000, 0.0003964200000000 ] - [ 0.0009910000000000, -0.0034044500000000, 0.0022924700000000 ] - [ -0.0005101500000000, -0.0000992200000000, 0.0000369800000000 ] - [ 0.0009695500000000, 0.0042140900000000, -0.0004855600000000 ] - [ 0.0010073800000000, 0.0004774200000000, 0.0005436200000000 ] - [ 0.0008310600000000, -0.0015805500000000, 0.0002287300000000 ] - [ -0.0000077300000000, -0.0011538200000000, 0.0000519300000000 ] - [ -0.0003122700000000, 0.0048331300000000, 0.0008688200000000 ] - [ -0.0005185300000000, 0.0012114400000000, -0.0001234700000000 ] - [ -0.0003422000000000, -0.0008375500000000, 0.0001909600000000 ] - [ 0.0004988300000000, -0.0004077900000000, 0.0003702200000000 ] - [ 0.0011424200000000, -0.0024126800000000, -0.0015389000000000 ] - [ 0.0004732900000000, -0.0001745400000000, -0.0000845000000000 ] - [ -0.0007148000000000, -0.0024206300000000, 0.0015108300000000 ] - [ -0.0000397100000000, -0.0001683400000000, 0.0000457900000000 ] - [ -0.0000625700000000, 0.0017012500000000, 0.0000295700000000 ] - [ -0.0000641700000000, 0.0021249700000000, 0.0000086100000000 ] - [ -0.0000664500000000, -0.0008736000000000, 0.0000078300000000 ] - [ -0.0000670800000000, -0.0005902000000000, 0.0000074000000000 ] - [ 0.0006524500000000, -0.0003243100000000, 0.0002627500000000 ] - [ -0.0014399700000000, -0.0015489600000000, -0.0025498800000000 ] - [ -0.0005176500000000, -0.0003194500000000, -0.0002764600000000 ] - [ 0.0015796200000000, -0.0015558100000000, 0.0025494000000000 ] - [ -0.0002174600000000, 0.0035660600000000, 0.0000215900000000 ] - [ -0.0002279900000000, 0.0012267400000000, 0.0000179900000000 ] - [ -0.0002174700000000, -0.0012035200000000, 0.0000196400000000 ] - [ -0.0002181600000000, -0.0009600200000000, 0.0000194600000000 ] - [ 0.0000379200000000, -0.0007475100000000, -0.0005012200000000 ] - [ -0.0002069700000000, -0.0002092600000000, -0.0002669200000000 ] - [ -0.0001481500000000, 0.0011319000000000, -0.0003257000000000 ] - [ -0.0004321900000000, 0.0008951200000000, -0.0002462400000000 ] - [ -0.0003414200000000, 0.0003772100000000, -0.0000928100000000 ] - [ -0.0000601900000000, 0.0001429200000000, -0.0001757500000000 ] - [ -0.0005287300000000, -0.0014921900000000, 0.0000795900000000 ] - [ -0.0002846200000000, -0.0009496000000000, -0.0001531000000000 ] - [ -0.0006200200000000, 0.0040865000000000, -0.0035658800000000 ] - [ 0.0000641200000000, 0.0017978100000000, -0.0010593900000000 ] - [ -0.0000657200000000, -0.0012946700000000, 0.0004414800000000 ] - [ -0.0001995200000000, -0.0013266900000000, 0.0003121300000000 ] - [ 0.0005695300000000, 0.0040721200000000, 0.0033252300000000 ] - [ -0.0001345600000000, 0.0017850200000000, 0.0007989300000000 ] - [ 0.0000060100000000, -0.0012917100000000, -0.0006891200000000 ] - [ 0.0001402100000000, -0.0013247300000000, -0.0005590600000000 ] - [ -0.0000341900000000, 0.0042231100000000, 0.0002244600000000 ] - [ -0.0000572500000000, 0.0016758600000000, 0.0002401300000000 ] - [ -0.0000587100000000, -0.0014367300000000, 0.0002398200000000 ] - [ -0.0000598400000000, -0.0007959300000000, 0.0002396300000000 ] - [ 0.0006868200000000, -0.0007768300000000, 0.0002666700000000 ] - [ -0.0007472100000000, -0.0003601000000000, 0.0000119800000000 ] - [ -0.0005721500000000, -0.0007733000000000, -0.0007466600000000 ] - [ 0.0008684300000000, -0.0003552300000000, -0.0004930900000000 ]- atom: 1 displacement: [ -0.0038840672446515, 0.0000000000000000, 0.0092148804462687 ] forces: - [ 0.0235877200000000, 0.0000000000000000, -0.0267423400000000 ] - [ -0.0000750500000000, 0.0000000000000000, 0.0002487100000000 ] - [ 0.0002188900000000, 0.0000000000000000, -0.0001805800000000 ] - [ 0.0001163200000000, 0.0000000000000000, -0.0001643600000000 ] - [ -0.0000848500000000, -0.0006886800000000, 0.0004183400000000 ] - [ -0.0001329600000000, 0.0002348200000000, 0.0001504200000000 ] - [ -0.0000848500000000, 0.0006886800000000, 0.0004183400000000 ] - [ -0.0001329600000000, -0.0002348200000000, 0.0001504200000000 ] - [ -0.0000902800000000, -0.0000891500000000, 0.0000457800000000 ] - [ 0.0000309000000000, 0.0000467500000000, -0.0000642500000000 ] - [ -0.0042635600000000, 0.0039000300000000, 0.0013386800000000 ] - [ 0.0005041400000000, 0.0000530300000000, -0.0022788400000000 ] - [ -0.0042635600000000, -0.0039000300000000, 0.0013386800000000 ] - [ 0.0005041400000000, -0.0000530300000000, -0.0022788400000000 ] - [ -0.0000902800000000, 0.0000891500000000, 0.0000457800000000 ] - [ 0.0000309000000000, -0.0000467500000000, -0.0000642500000000 ] - [ -0.0000664300000000, 0.0021006800000000, -0.0000934500000000 ] - [ -0.0002488200000000, -0.0005213200000000, -0.0002247000000000 ] - [ -0.0001833200000000, -0.0004525700000000, -0.0003219300000000 ] - [ -0.0001889300000000, -0.0003231900000000, -0.0003121200000000 ] - [ -0.0001833200000000, 0.0004525700000000, -0.0003219300000000 ] - [ -0.0001889300000000, 0.0003231900000000, -0.0003121200000000 ] - [ -0.0000664300000000, -0.0021006800000000, -0.0000934500000000 ] - [ -0.0002488200000000, 0.0005213200000000, -0.0002247000000000 ] - [ -0.0031831900000000, -0.0008330300000000, 0.0018762300000000 ] - [ 0.0002396500000000, -0.0001445100000000, -0.0009074700000000 ] - [ 0.0000181600000000, 0.0001239500000000, -0.0000328700000000 ] - [ 0.0000150400000000, 0.0001057400000000, -0.0000793400000000 ] - [ -0.0031831900000000, 0.0008330300000000, 0.0018762300000000 ] - [ 0.0002396500000000, 0.0001445100000000, -0.0009074700000000 ] - [ 0.0000181600000000, -0.0001239500000000, -0.0000328700000000 ] - [ 0.0000150400000000, -0.0001057400000000, -0.0000793400000000 ] - [ -0.0003909300000000, 0.0006232700000000, 0.0007138500000000 ] - [ 0.0001048300000000, 0.0000200200000000, 0.0000576500000000 ] - [ -0.0000858200000000, 0.0000703000000000, 0.0001870200000000 ] - [ -0.0000229200000000, 0.0001005300000000, 0.0000725000000000 ] - [ -0.0000858200000000, -0.0000703000000000, 0.0001870200000000 ] - [ -0.0000229200000000, -0.0001005300000000, 0.0000725000000000 ] - [ -0.0003909300000000, -0.0006232700000000, 0.0007138500000000 ] - [ 0.0001048300000000, -0.0000200200000000, 0.0000576500000000 ] - [ -0.0006153900000000, -0.0000541000000000, 0.0022042400000000 ] - [ 0.0006533500000000, -0.0008352300000000, 0.0004256700000000 ] - [ 0.0001795300000000, -0.0003236200000000, 0.0003089100000000 ] - [ 0.0001350600000000, -0.0002946100000000, 0.0002840600000000 ] - [ -0.0006153900000000, 0.0000541000000000, 0.0022042400000000 ] - [ 0.0006533500000000, 0.0008352300000000, 0.0004256700000000 ] - [ 0.0001795300000000, 0.0003236200000000, 0.0003089100000000 ] - [ 0.0001350600000000, 0.0002946100000000, 0.0002840600000000 ] - [ 0.0015114900000000, -0.0007000400000000, -0.0026190400000000 ] - [ -0.0004292000000000, 0.0004444000000000, 0.0001252500000000 ] - [ 0.0015114900000000, 0.0007000400000000, -0.0026190400000000 ] - [ -0.0004292000000000, -0.0004444000000000, 0.0001252500000000 ] - [ -0.0001280800000000, 0.0000000000000000, 0.0093458500000000 ] - [ 0.0070226000000000, 0.0000000000000000, 0.0089776500000000 ] - [ 0.0000254300000000, 0.0000000000000000, 0.0003081100000000 ] - [ -0.0000147100000000, 0.0000000000000000, 0.0002469700000000 ] - [ -0.0011249300000000, 0.0008893900000000, 0.0024042100000000 ] - [ 0.0004204400000000, -0.0003166000000000, -0.0000547100000000 ] - [ -0.0000885400000000, -0.0005465500000000, 0.0003969300000000 ] - [ 0.0000422200000000, 0.0001062600000000, 0.0001055900000000 ] - [ -0.0000885400000000, 0.0005465500000000, 0.0003969300000000 ] - [ 0.0000422200000000, -0.0001062600000000, 0.0001055900000000 ] - [ -0.0011249300000000, -0.0008893900000000, 0.0024042100000000 ] - [ 0.0004204400000000, 0.0003166000000000, -0.0000547100000000 ] - [ -0.0009451000000000, -0.0004440800000000, 0.0024967600000000 ] - [ 0.0007498900000000, -0.0007322500000000, 0.0007194700000000 ] - [ 0.0002515100000000, -0.0004459300000000, 0.0002226600000000 ] - [ 0.0002889200000000, -0.0003747700000000, 0.0002362300000000 ] - [ -0.0009451000000000, 0.0004440800000000, 0.0024967600000000 ] - [ 0.0007498900000000, 0.0007322500000000, 0.0007194700000000 ] - [ 0.0002515100000000, 0.0004459300000000, 0.0002226600000000 ] - [ 0.0002889200000000, 0.0003747700000000, 0.0002362300000000 ] - [ -0.0010088400000000, -0.0005475800000000, 0.0003060500000000 ] - [ 0.0004996000000000, 0.0000487000000000, -0.0001046900000000 ] - [ -0.0010088400000000, 0.0005475800000000, 0.0003060500000000 ] - [ 0.0004996000000000, -0.0000487000000000, -0.0001046900000000 ] - [ 0.0002487100000000, 0.0000000000000000, 0.0068702900000000 ] - [ -0.0006620400000000, 0.0000000000000000, -0.0020191900000000 ] - [ -0.0000689400000000, 0.0000000000000000, 0.0000187900000000 ] - [ -0.0000813400000000, 0.0000000000000000, -0.0000208100000000 ] - [ 0.0002721600000000, -0.0001228100000000, -0.0002522400000000 ] - [ 0.0001044200000000, 0.0002623500000000, 0.0008560500000000 ] - [ 0.0002721600000000, 0.0001228100000000, -0.0002522400000000 ] - [ 0.0001044200000000, -0.0002623500000000, 0.0008560500000000 ] - [ 0.0020661500000000, 0.0000000000000000, -0.0035724500000000 ] - [ -0.0036358300000000, 0.0000000000000000, -0.0002413600000000 ] - [ -0.0002362800000000, 0.0000000000000000, -0.0000154300000000 ] - [ -0.0001934600000000, 0.0000000000000000, 0.0000324700000000 ] - [ -0.0002203400000000, 0.0004091000000000, -0.0002992000000000 ] - [ -0.0002326400000000, 0.0003437700000000, -0.0001965200000000 ] - [ 0.0006150800000000, -0.0001104200000000, -0.0019185700000000 ] - [ -0.0008246900000000, 0.0006018500000000, -0.0002407400000000 ] - [ 0.0006150800000000, 0.0001104200000000, -0.0019185700000000 ] - [ -0.0008246900000000, -0.0006018500000000, -0.0002407400000000 ] - [ -0.0002203400000000, -0.0004091000000000, -0.0002992000000000 ] - [ -0.0002326400000000, -0.0003437700000000, -0.0001965200000000 ] - [ -0.0016288000000000, 0.0000459200000000, -0.0026424300000000 ] - [ -0.0005609800000000, 0.0016281200000000, -0.0033360400000000 ] - [ -0.0000516300000000, 0.0000143600000000, -0.0001358600000000 ] - [ -0.0000076400000000, 0.0000045700000000, -0.0001270600000000 ] - [ -0.0016288000000000, -0.0000459200000000, -0.0026424300000000 ] - [ -0.0005609800000000, -0.0016281200000000, -0.0033360400000000 ] - [ -0.0000516300000000, -0.0000143600000000, -0.0001358600000000 ] - [ -0.0000076400000000, -0.0000045700000000, -0.0001270600000000 ] - [ -0.0082412000000000, 0.0000000000000000, 0.0064667500000000 ] - [ -0.0000848300000000, 0.0000000000000000, 0.0008724200000000 ] - [ -0.0000383700000000, 0.0000000000000000, 0.0002158100000000 ] - [ -0.0000629400000000, 0.0000000000000000, 0.0002578000000000 ] - [ -0.0001391900000000, -0.0000644900000000, 0.0001862400000000 ] - [ 0.0003021500000000, 0.0001036100000000, -0.0003492900000000 ] - [ -0.0001391900000000, 0.0000644900000000, 0.0001862400000000 ] - [ 0.0003021500000000, -0.0001036100000000, -0.0003492900000000 ]- atom: 1 displacement: [ 0.0038840672446515, 0.0000000000000000, -0.0092148804462687 ] forces: - [ -0.0226340300000000, 0.0000000000000000, 0.0265939800000000 ] - [ 0.0003789500000000, 0.0000000000000000, -0.0005714100000000 ] - [ 0.0000857700000000, 0.0000000000000000, -0.0001438600000000 ] - [ 0.0001865900000000, 0.0000000000000000, -0.0001592900000000 ] - [ -0.0002186200000000, 0.0006850500000000, -0.0000970900000000 ] - [ -0.0001703100000000, -0.0002343800000000, 0.0001750200000000 ] - [ -0.0002186200000000, -0.0006850500000000, -0.0000970900000000 ] - [ -0.0001703100000000, 0.0002343800000000, 0.0001750200000000 ] - [ 0.0000909000000000, 0.0000889600000000, -0.0000477400000000 ] - [ -0.0000310600000000, -0.0000465000000000, 0.0000634100000000 ] - [ 0.0042409500000000, -0.0038840500000000, -0.0013562300000000 ] - [ -0.0005125800000000, -0.0000586200000000, 0.0022661300000000 ] - [ 0.0042409500000000, 0.0038840500000000, -0.0013562300000000 ] - [ -0.0005125800000000, 0.0000586200000000, 0.0022661300000000 ] - [ 0.0000909000000000, -0.0000889600000000, -0.0000477400000000 ] - [ -0.0000310600000000, 0.0000465000000000, 0.0000634100000000 ] - [ -0.0002381800000000, -0.0027191900000000, -0.0004886500000000 ] - [ -0.0000571500000000, -0.0000940300000000, -0.0003637600000000 ] - [ -0.0001259100000000, -0.0001660200000000, -0.0002674000000000 ] - [ -0.0001176400000000, -0.0002943200000000, -0.0002777100000000 ] - [ -0.0001259100000000, 0.0001660200000000, -0.0002674000000000 ] - [ -0.0001176400000000, 0.0002943200000000, -0.0002777100000000 ] - [ -0.0002381800000000, 0.0027191900000000, -0.0004886500000000 ] - [ -0.0000571500000000, 0.0000940300000000, -0.0003637600000000 ] - [ 0.0032572100000000, 0.0010805300000000, -0.0020042800000000 ] - [ -0.0001886900000000, 0.0003653100000000, 0.0007741600000000 ] - [ 0.0000281500000000, 0.0000967500000000, -0.0001024400000000 ] - [ 0.0000335800000000, 0.0001155500000000, -0.0000564900000000 ] - [ 0.0032572100000000, -0.0010805300000000, -0.0020042800000000 ] - [ -0.0001886900000000, -0.0003653100000000, 0.0007741600000000 ] - [ 0.0000281500000000, -0.0000967500000000, -0.0001024400000000 ] - [ 0.0000335800000000, -0.0001155500000000, -0.0000564900000000 ] - [ 0.0003402100000000, -0.0004128500000000, -0.0005712500000000 ] - [ -0.0001532600000000, 0.0002005700000000, 0.0000799100000000 ] - [ 0.0000367400000000, 0.0001496700000000, -0.0000481400000000 ] - [ -0.0000244200000000, 0.0001191200000000, 0.0000630100000000 ] - [ 0.0000367400000000, -0.0001496700000000, -0.0000481400000000 ] - [ -0.0000244200000000, -0.0001191200000000, 0.0000630100000000 ] - [ 0.0003402100000000, 0.0004128500000000, -0.0005712500000000 ] - [ -0.0001532600000000, -0.0002005700000000, 0.0000799100000000 ] - [ 0.0009239800000000, -0.0005533300000000, -0.0016094300000000 ] - [ -0.0003459600000000, 0.0002186900000000, 0.0001642900000000 ] - [ 0.0001269800000000, -0.0002925500000000, 0.0002801900000000 ] - [ 0.0001724300000000, -0.0003215000000000, 0.0003048600000000 ] - [ 0.0009239800000000, 0.0005533300000000, -0.0016094300000000 ] - [ -0.0003459600000000, -0.0002186900000000, 0.0001642900000000 ] - [ 0.0001269800000000, 0.0002925500000000, 0.0002801900000000 ] - [ 0.0001724300000000, 0.0003215000000000, 0.0003048600000000 ] - [ -0.0015443200000000, 0.0007343300000000, 0.0021567000000000 ] - [ 0.0004007200000000, -0.0004384700000000, -0.0006199600000000 ] - [ -0.0015443200000000, -0.0007343300000000, 0.0021567000000000 ] - [ 0.0004007200000000, 0.0004384700000000, -0.0006199600000000 ] - [ 0.0002185300000000, 0.0000000000000000, -0.0088393200000000 ] - [ -0.0070089400000000, 0.0000000000000000, -0.0085243000000000 ] - [ -0.0000055100000000, 0.0000000000000000, 0.0001832700000000 ] - [ 0.0000455600000000, 0.0000000000000000, 0.0002487500000000 ] - [ 0.0011786900000000, -0.0009067800000000, -0.0021636000000000 ] - [ -0.0003574600000000, 0.0003124100000000, 0.0003010600000000 ] - [ 0.0001498800000000, 0.0005580800000000, -0.0001504500000000 ] - [ 0.0000171500000000, -0.0001066300000000, 0.0001412500000000 ] - [ 0.0001498800000000, -0.0005580800000000, -0.0001504500000000 ] - [ 0.0000171500000000, 0.0001066300000000, 0.0001412500000000 ] - [ 0.0011786900000000, 0.0009067800000000, -0.0021636000000000 ] - [ -0.0003574600000000, -0.0003124100000000, 0.0003010600000000 ] - [ 0.0015249800000000, -0.0002293700000000, -0.0020833900000000 ] - [ -0.0002631900000000, -0.0000120300000000, -0.0002958800000000 ] - [ 0.0002408300000000, -0.0002993700000000, 0.0002002000000000 ] - [ 0.0001991800000000, -0.0003718100000000, 0.0001877400000000 ] - [ 0.0015249800000000, 0.0002293700000000, -0.0020833900000000 ] - [ -0.0002631900000000, 0.0000120300000000, -0.0002958800000000 ] - [ 0.0002408300000000, 0.0002993700000000, 0.0002002000000000 ] - [ 0.0001991800000000, 0.0003718100000000, 0.0001877400000000 ] - [ 0.0014532700000000, 0.0005459100000000, -0.0003597800000000 ] - [ -0.0000640300000000, -0.0000508900000000, 0.0000611700000000 ] - [ 0.0014532700000000, -0.0005459100000000, -0.0003597800000000 ] - [ -0.0000640300000000, 0.0000508900000000, 0.0000611700000000 ] - [ -0.0005754000000000, 0.0000000000000000, -0.0073186200000000 ] - [ 0.0005157200000000, 0.0000000000000000, 0.0020335500000000 ] - [ -0.0000731000000000, 0.0000000000000000, -0.0000074900000000 ] - [ -0.0000541100000000, 0.0000000000000000, 0.0000391400000000 ] - [ -0.0001318200000000, 0.0001206200000000, 0.0002372000000000 ] - [ 0.0000288200000000, -0.0002663700000000, -0.0008813200000000 ] - [ -0.0001318200000000, -0.0001206200000000, 0.0002372000000000 ] - [ 0.0000288200000000, 0.0002663700000000, -0.0008813200000000 ] - [ -0.0025345400000000, 0.0000000000000000, 0.0036076600000000 ] - [ 0.0032146100000000, 0.0000000000000000, 0.0002851800000000 ] - [ -0.0001980400000000, 0.0000000000000000, 0.0000583900000000 ] - [ -0.0002459400000000, 0.0000000000000000, 0.0000093800000000 ] - [ -0.0002699100000000, 0.0003353900000000, -0.0001261600000000 ] - [ -0.0002584000000000, 0.0003974700000000, -0.0002241400000000 ] - [ -0.0011009700000000, 0.0008430100000000, 0.0014891800000000 ] - [ 0.0003325500000000, 0.0001442900000000, -0.0001860800000000 ] - [ -0.0011009700000000, -0.0008430100000000, 0.0014891800000000 ] - [ 0.0003325500000000, -0.0001442900000000, -0.0001860800000000 ] - [ -0.0002699100000000, -0.0003353900000000, -0.0001261600000000 ] - [ -0.0002584000000000, -0.0003974700000000, -0.0002241400000000 ] - [ 0.0015518600000000, -0.0000540600000000, 0.0024170100000000 ] - [ 0.0004982800000000, -0.0016242300000000, 0.0030907100000000 ] - [ -0.0000074500000000, -0.0000172100000000, -0.0001092600000000 ] - [ -0.0000542500000000, -0.0000069800000000, -0.0001194800000000 ] - [ 0.0015518600000000, 0.0000540600000000, 0.0024170100000000 ] - [ 0.0004982800000000, 0.0016242300000000, 0.0030907100000000 ] - [ -0.0000074500000000, 0.0000172100000000, -0.0001092600000000 ] - [ -0.0000542500000000, 0.0000069800000000, -0.0001194800000000 ] - [ 0.0075180400000000, 0.0000000000000000, -0.0056952200000000 ] - [ -0.0000331800000000, 0.0000000000000000, -0.0003909300000000 ] - [ -0.0000821700000000, 0.0000000000000000, 0.0002639200000000 ] - [ -0.0000603500000000, 0.0000000000000000, 0.0002211400000000 ] - [ 0.0002604800000000, 0.0000638900000000, -0.0006626600000000 ] - [ -0.0001815100000000, -0.0001027500000000, -0.0001274000000000 ] - [ 0.0002604800000000, -0.0000638900000000, -0.0006626600000000 ] - [ -0.0001815100000000, 0.0001027500000000, -0.0001274000000000 ]- atom: 9 displacement: [ 0.0099999643502973, 0.0000000000000000, -0.0000267019247058 ] forces: - [ 0.0002961600000000, 0.0010208600000000, -0.0001986900000000 ] - [ 0.0002573300000000, -0.0002293800000000, -0.0000853800000000 ] - [ 0.0032754400000000, -0.0043655200000000, -0.0034782500000000 ] - [ 0.0040415000000000, 0.0027139300000000, 0.0020292100000000 ] - [ 0.0037535900000000, 0.0027383700000000, 0.0023712000000000 ] - [ 0.0029563200000000, -0.0043246900000000, -0.0031303600000000 ] - [ -0.0000505600000000, -0.0002302300000000, 0.0002375500000000 ] - [ -0.0000064800000000, 0.0010188700000000, 0.0001256500000000 ] - [ -0.1019333400000000, 0.0225570800000000, -0.0109875000000000 ] - [ 0.0046770900000000, -0.0000364500000000, 0.0012270700000000 ] - [ -0.0005670700000000, 0.0006491800000000, -0.0001298100000000 ] - [ 0.0005447000000000, 0.0002845200000000, 0.0000763300000000 ] - [ -0.0053840900000000, -0.0018822300000000, 0.0004029500000000 ] - [ 0.0018629600000000, 0.0000099400000000, 0.0004442500000000 ] - [ -0.0053661400000000, -0.0018466600000000, 0.0003983700000000 ] - [ 0.0018634700000000, 0.0000030100000000, 0.0004432600000000 ] - [ 0.0013880600000000, 0.0012446800000000, 0.0003351100000000 ] - [ -0.0006176500000000, -0.0014622200000000, 0.0001887800000000 ] - [ -0.0003320500000000, -0.0005303500000000, -0.0004294700000000 ] - [ 0.0005367300000000, 0.0003647200000000, 0.0000361400000000 ] - [ 0.0015827600000000, -0.0002215600000000, 0.0002145200000000 ] - [ 0.0042409200000000, -0.0027760400000000, 0.0045457400000000 ] - [ -0.0001949500000000, 0.0004123400000000, -0.0003226400000000 ] - [ -0.0002296500000000, 0.0005420500000000, -0.0003062700000000 ] - [ 0.0000541000000000, 0.0003139900000000, 0.0000490800000000 ] - [ -0.0000656000000000, 0.0001380600000000, -0.0000644600000000 ] - [ 0.0006542100000000, -0.0004328400000000, 0.0003205300000000 ] - [ -0.0034463700000000, 0.0020674400000000, -0.0004839200000000 ] - [ 0.0003557900000000, 0.0001439600000000, -0.0003007400000000 ] - [ -0.0005392500000000, 0.0000382800000000, 0.0000007800000000 ] - [ -0.0001386300000000, -0.0006915600000000, 0.0005701500000000 ] - [ -0.0001117100000000, 0.0014297800000000, -0.0015651500000000 ] - [ -0.0001617300000000, 0.0016458900000000, -0.0014326900000000 ] - [ -0.0001852200000000, -0.0004678500000000, 0.0007048700000000 ] - [ -0.0005863500000000, 0.0002578500000000, 0.0001370200000000 ] - [ 0.0003089100000000, 0.0003628800000000, -0.0001633300000000 ] - [ -0.0034944300000000, 0.0018488300000000, -0.0003754600000000 ] - [ 0.0006104800000000, -0.0006528000000000, 0.0004592100000000 ] - [ -0.0001131000000000, -0.0000822400000000, 0.0000708800000000 ] - [ 0.0000061300000000, 0.0000928500000000, 0.0001854800000000 ] - [ 0.0000762800000000, -0.0000734800000000, 0.0002817600000000 ] - [ 0.0001130600000000, -0.0002047300000000, 0.0002674600000000 ] - [ 0.0045408100000000, -0.0033901400000000, 0.0051945600000000 ] - [ 0.0018934500000000, -0.0008442800000000, 0.0008105500000000 ] - [ 0.0008426500000000, 0.0009797600000000, 0.0006243000000000 ] - [ -0.0000221200000000, 0.0000898900000000, 0.0001610500000000 ] - [ -0.0003190100000000, -0.0008496300000000, 0.0007721000000000 ] - [ 0.0016976300000000, 0.0018616100000000, 0.0009275800000000 ] - [ -0.0043185600000000, 0.0226319000000000, -0.0199787100000000 ] - [ 0.0064347000000000, -0.0032657100000000, 0.0027192900000000 ] - [ -0.0013982400000000, -0.0002713500000000, -0.0018541800000000 ] - [ 0.0012428800000000, 0.0009271100000000, 0.0004261800000000 ] - [ 0.0012607100000000, 0.0009362700000000, 0.0009226200000000 ] - [ -0.0013730300000000, -0.0002750400000000, -0.0013661700000000 ] - [ 0.0064476400000000, -0.0033034200000000, 0.0032377600000000 ] - [ -0.0043313800000000, 0.0226164800000000, -0.0194469800000000 ] - [ 0.0024725800000000, -0.0074557400000000, 0.0003273100000000 ] - [ -0.0014579200000000, 0.0011789900000000, 0.0000454700000000 ] - [ 0.0002859600000000, 0.0008933900000000, 0.0010495200000000 ] - [ -0.0004901400000000, -0.0006382500000000, -0.0004088600000000 ] - [ 0.0179307300000000, -0.0028001000000000, -0.0019856500000000 ] - [ -0.0028184500000000, 0.0018295400000000, -0.0016664700000000 ] - [ 0.0003326100000000, -0.0000088900000000, 0.0004267900000000 ] - [ -0.0002759700000000, -0.0004177100000000, 0.0001508000000000 ] - [ 0.0001575100000000, -0.0006659800000000, 0.0001312300000000 ] - [ 0.0003989700000000, -0.0005524100000000, 0.0002492400000000 ] - [ -0.0019685900000000, 0.0004271000000000, -0.0004472600000000 ] - [ 0.0150956800000000, -0.0000512000000000, 0.0131078700000000 ] - [ -0.0011190200000000, -0.0007261300000000, -0.0001599600000000 ] - [ 0.0013210700000000, 0.0012574700000000, -0.0003438700000000 ] - [ 0.0001628300000000, 0.0009979600000000, -0.0000407400000000 ] - [ 0.0006561200000000, -0.0013102200000000, 0.0011118300000000 ] - [ -0.0027718300000000, -0.0055570400000000, 0.0033612600000000 ] - [ -0.0032949500000000, 0.0026720100000000, -0.0009727700000000 ] - [ 0.0006635300000000, 0.0001576500000000, 0.0001509000000000 ] - [ -0.0004405900000000, -0.0006332700000000, -0.0000097300000000 ] - [ 0.0007306400000000, -0.0002662100000000, 0.0009374900000000 ] - [ -0.0006786000000000, -0.0000882600000000, -0.0005251900000000 ] - [ 0.0062414900000000, -0.0028450200000000, 0.0083487700000000 ] - [ -0.0032055300000000, 0.0002344400000000, -0.0024890700000000 ] - [ -0.0030746300000000, 0.0002269600000000, -0.0025013600000000 ] - [ 0.0063826600000000, -0.0028651600000000, 0.0083495700000000 ] - [ -0.0005509600000000, -0.0000848700000000, -0.0005429500000000 ] - [ 0.0008588100000000, -0.0002664400000000, 0.0009160100000000 ] - [ -0.0008745000000000, -0.0006351500000000, 0.0000312000000000 ] - [ 0.0002233600000000, 0.0001575300000000, 0.0001929200000000 ] - [ -0.0037162300000000, 0.0026751700000000, -0.0009361400000000 ] - [ -0.0032237700000000, -0.0055713500000000, 0.0034152700000000 ] - [ 0.0148742300000000, 0.0007687300000000, 0.0132588100000000 ] - [ -0.0024615900000000, 0.0011698700000000, -0.0008753100000000 ] - [ -0.0000901600000000, 0.0001905500000000, -0.0001723500000000 ] - [ -0.0003340800000000, 0.0000802700000000, -0.0002955600000000 ] - [ 0.0001747100000000, -0.0020493700000000, 0.0006923500000000 ] - [ -0.0003308200000000, 0.0002475100000000, -0.0004628200000000 ] - [ 0.0008342300000000, 0.0005112900000000, -0.0007588800000000 ] - [ -0.0016138700000000, -0.0014674900000000, -0.0005842900000000 ] - [ -0.0003344500000000, -0.0004223200000000, -0.0000966800000000 ] - [ 0.0002735300000000, -0.0000079300000000, 0.0001791000000000 ] - [ -0.0028886000000000, 0.0018459200000000, -0.0019313400000000 ] - [ 0.0169981900000000, -0.0032135900000000, -0.0015162200000000 ] - [ -0.0005455300000000, -0.0006426000000000, -0.0006602400000000 ] - [ 0.0002216600000000, 0.0009010900000000, 0.0008052200000000 ] - [ -0.0015150400000000, 0.0011936500000000, -0.0002025900000000 ] - [ 0.0024084900000000, -0.0074260200000000, 0.0000761200000000 ] - [ 0.0005858500000000, -0.0006838300000000, 0.0001728900000000 ] - [ -0.0004423900000000, 0.0000053200000000, 0.0001600400000000 ] - [ 0.0155030600000000, -0.0143686900000000, -0.0004792600000000 ] - [ -0.0019777000000000, -0.0001992300000000, -0.0001790300000000 ] - [ -0.0018612300000000, -0.0002038500000000, -0.0006569900000000 ] - [ 0.0156606500000000, -0.0140565400000000, -0.0009419900000000 ] - [ -0.0003235900000000, 0.0000094400000000, -0.0003186100000000 ] - [ 0.0007018600000000, -0.0006829600000000, -0.0003049900000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005897800000000, 0.0018430000000000, -0.0000743800000000 ] - [ -0.0004590600000000, 0.0013166700000000, -0.0003668900000000 ] - [ -0.0050930200000000, -0.0014578700000000, 0.0018438600000000 ] - [ 0.0031333600000000, -0.0006392000000000, 0.0011543800000000 ] - [ 0.0028430300000000, -0.0006545000000000, 0.0014850000000000 ] - [ -0.0054094100000000, -0.0014702300000000, 0.0021741900000000 ] - [ -0.0007554900000000, 0.0013196200000000, -0.0000418400000000 ] - [ 0.0002869800000000, 0.0018442100000000, 0.0002515400000000 ] - [ 0.0225807400000000, -0.1458402000000000, -0.0052579000000000 ] - [ -0.0000337800000000, -0.0027066900000000, 0.0010044000000000 ] - [ 0.0006451800000000, 0.0038868500000000, -0.0005239400000000 ] - [ 0.0002852000000000, 0.0020372100000000, -0.0003983000000000 ] - [ 0.0018514700000000, 0.0143172000000000, -0.0003768100000000 ] - [ -0.0000040700000000, 0.0003398500000000, 0.0002082300000000 ] - [ 0.0018700300000000, 0.0142226800000000, -0.0003745900000000 ] - [ -0.0000058200000000, 0.0003480700000000, 0.0002096000000000 ] - [ 0.0008690100000000, 0.0003512000000000, 0.0001592400000000 ] - [ -0.0018934900000000, -0.0002951900000000, -0.0021848000000000 ] - [ -0.0004436600000000, 0.0000586200000000, -0.0004212300000000 ] - [ 0.0010570500000000, 0.0016293600000000, -0.0001074400000000 ] - [ 0.0013752000000000, -0.0016226500000000, 0.0002248600000000 ] - [ -0.0019236500000000, -0.0045959000000000, -0.0052122400000000 ] - [ -0.0008069500000000, 0.0014785500000000, -0.0005768100000000 ] - [ -0.0005370300000000, 0.0014568900000000, -0.0004244400000000 ] - [ -0.0001187600000000, 0.0008538600000000, 0.0004523300000000 ] - [ -0.0001665800000000, 0.0011658900000000, 0.0005332600000000 ] - [ 0.0002901200000000, -0.0010280200000000, -0.0007634300000000 ] - [ 0.0023822800000000, -0.0013075500000000, 0.0016166100000000 ] - [ 0.0003056800000000, 0.0004276600000000, -0.0002257200000000 ] - [ 0.0004049400000000, 0.0007992500000000, -0.0008411400000000 ] - [ -0.0002439400000000, -0.0004046000000000, -0.0001145600000000 ] - [ 0.0005886600000000, 0.0003199300000000, 0.0010690500000000 ] - [ 0.0005430800000000, 0.0005313500000000, 0.0012198600000000 ] - [ -0.0002890900000000, -0.0001874800000000, 0.0000193200000000 ] - [ 0.0003595500000000, 0.0010204500000000, -0.0007066800000000 ] - [ 0.0002619200000000, 0.0006518100000000, -0.0000975300000000 ] - [ 0.0023368300000000, -0.0015683400000000, 0.0017519000000000 ] - [ 0.0002479000000000, -0.0012523300000000, -0.0006289900000000 ] - [ -0.0002114700000000, 0.0009463300000000, 0.0006668900000000 ] - [ -0.0001630900000000, 0.0006339500000000, 0.0005847000000000 ] - [ -0.0002287600000000, 0.0008409700000000, 0.0001629800000000 ] - [ -0.0004990400000000, 0.0008626200000000, 0.0000105900000000 ] - [ -0.0016245500000000, -0.0051884300000000, -0.0046374800000000 ] - [ 0.0016866300000000, -0.0022379500000000, 0.0008154700000000 ] - [ 0.0013700500000000, 0.0022506700000000, 0.0004783200000000 ] - [ -0.0001391300000000, 0.0006683200000000, 0.0001646400000000 ] - [ -0.0015770300000000, 0.0003239900000000, -0.0015909400000000 ] - [ 0.0011787100000000, 0.0009738100000000, 0.0007485800000000 ] - [ 0.0084674600000000, 0.0042198700000000, -0.0112047400000000 ] - [ -0.0011631800000000, -0.0029870100000000, -0.0004818600000000 ] - [ -0.0005965400000000, 0.0064944000000000, 0.0013073100000000 ] - [ 0.0008082100000000, 0.0028790500000000, -0.0006226600000000 ] - [ 0.0008294000000000, 0.0028721500000000, -0.0001256200000000 ] - [ -0.0005825700000000, 0.0064948300000000, 0.0018090600000000 ] - [ -0.0011448300000000, -0.0029660500000000, 0.0000197700000000 ] - [ 0.0084095400000000, 0.0043558700000000, -0.0106600800000000 ] - [ -0.0027235800000000, -0.0002951300000000, 0.0029389100000000 ] - [ 0.0006374400000000, 0.0010522800000000, 0.0009112000000000 ] - [ 0.0012739500000000, -0.0045958500000000, -0.0021227300000000 ] - [ -0.0002844500000000, -0.0013415100000000, -0.0004276700000000 ] - [ 0.0016003500000000, 0.0075678100000000, -0.0002363700000000 ] - [ 0.0005211900000000, 0.0022343200000000, -0.0005133400000000 ] - [ -0.0002065400000000, -0.0033665600000000, 0.0010554000000000 ] - [ -0.0002189300000000, -0.0017140700000000, 0.0008921300000000 ] - [ 0.0005655500000000, -0.0018456900000000, 0.0000806400000000 ] - [ 0.0004638600000000, -0.0022264700000000, -0.0000437200000000 ] - [ -0.0004726700000000, 0.0020669100000000, 0.0001900200000000 ] - [ 0.0005823100000000, 0.0116747500000000, 0.0064936900000000 ] - [ -0.0006463900000000, -0.0005227700000000, -0.0000854800000000 ] - [ 0.0012673400000000, -0.0018744600000000, 0.0025742300000000 ] - [ 0.0009559100000000, 0.0003020200000000, 0.0003648500000000 ] - [ -0.0020789800000000, -0.0024876800000000, -0.0013988300000000 ] - [ -0.0034316000000000, 0.0003679100000000, 0.0009612000000000 ] - [ 0.0003743000000000, 0.0025808500000000, 0.0006448500000000 ] - [ 0.0011476300000000, -0.0020803900000000, -0.0002452700000000 ] - [ -0.0005581000000000, -0.0019426900000000, -0.0001264000000000 ] - [ -0.0001676500000000, -0.0017154700000000, -0.0004738600000000 ] - [ -0.0002115900000000, -0.0007507900000000, -0.0000157800000000 ] - [ 0.0001877500000000, 0.0004664200000000, 0.0018672000000000 ] - [ -0.0000798900000000, 0.0007231500000000, -0.0000744300000000 ] - [ 0.0000537400000000, 0.0007294000000000, -0.0000854900000000 ] - [ 0.0003037000000000, 0.0004934500000000, 0.0018469100000000 ] - [ -0.0000779600000000, -0.0007530700000000, -0.0000259100000000 ] - [ -0.0000358600000000, -0.0017159000000000, -0.0004854200000000 ] - [ -0.0009976300000000, -0.0019431600000000, -0.0000929000000000 ] - [ 0.0007144800000000, -0.0020776800000000, -0.0002100000000000 ] - [ -0.0000623900000000, 0.0025654200000000, 0.0006787600000000 ] - [ -0.0038816400000000, 0.0003224900000000, 0.0010133600000000 ] - [ 0.0000226400000000, 0.0123999900000000, 0.0059626100000000 ] - [ -0.0009632100000000, 0.0028108900000000, -0.0002281900000000 ] - [ -0.0000235700000000, -0.0014865200000000, -0.0004560700000000 ] - [ 0.0000773600000000, -0.0011058300000000, -0.0003298500000000 ] - [ -0.0025781600000000, -0.0032376500000000, -0.0018252500000000 ] - [ 0.0004686300000000, -0.0004308300000000, -0.0000431800000000 ] - [ 0.0007728700000000, -0.0026152700000000, 0.0021592700000000 ] - [ -0.0011359200000000, -0.0012713100000000, -0.0004916000000000 ] - [ -0.0002802000000000, -0.0017258300000000, 0.0006483700000000 ] - [ -0.0002674000000000, -0.0033785200000000, 0.0008114100000000 ] - [ 0.0004625000000000, 0.0022116500000000, -0.0007545300000000 ] - [ 0.0015105700000000, 0.0075311900000000, -0.0004507700000000 ] - [ -0.0003471600000000, -0.0013210000000000, -0.0006693900000000 ] - [ 0.0012163400000000, -0.0045810200000000, -0.0023661800000000 ] - [ 0.0005763700000000, 0.0010552600000000, 0.0006610200000000 ] - [ -0.0027560800000000, -0.0003226600000000, 0.0026516600000000 ] - [ -0.0003688600000000, -0.0026699300000000, 0.0003221400000000 ] - [ 0.0000165200000000, -0.0010291700000000, 0.0003159400000000 ] - [ -0.0151631700000000, 0.0446438300000000, 0.0031471800000000 ] - [ -0.0005325000000000, 0.0009810000000000, -0.0000585400000000 ] - [ -0.0004180100000000, 0.0009894600000000, -0.0005363700000000 ] - [ -0.0164263100000000, 0.0477262800000000, 0.0028984600000000 ] - [ 0.0001327400000000, -0.0010315200000000, -0.0001631900000000 ] - [ -0.0002536700000000, -0.0026671900000000, -0.0001576200000000 ]- atom: 9 displacement: [ -0.0038840672446515, 0.0000000000000000, 0.0092148804462687 ] forces: - [ -0.0000893700000000, -0.0008760600000000, -0.0001800700000000 ] - [ 0.0001891200000000, -0.0002115500000000, -0.0002234100000000 ] - [ -0.0032921900000000, 0.0034729500000000, 0.0015322100000000 ] - [ 0.0009440000000000, 0.0007490100000000, -0.0023194100000000 ] - [ 0.0006330600000000, 0.0007428100000000, -0.0019896900000000 ] - [ -0.0036096300000000, 0.0034995000000000, 0.0018382000000000 ] - [ -0.0001115800000000, -0.0002092900000000, 0.0001017700000000 ] - [ -0.0003868400000000, -0.0008788400000000, 0.0001475800000000 ] - [ 0.0292467800000000, -0.0135848400000000, -0.0890778100000000 ] - [ -0.0006872500000000, 0.0009385700000000, -0.0005084500000000 ] - [ 0.0000996000000000, -0.0007361900000000, -0.0000113800000000 ] - [ -0.0001408100000000, -0.0004784800000000, 0.0000190300000000 ] - [ 0.0024417800000000, 0.0010537300000000, -0.0024399600000000 ] - [ -0.0003136900000000, -0.0001940800000000, -0.0002103400000000 ] - [ 0.0024588600000000, 0.0010913800000000, -0.0024498600000000 ] - [ -0.0003168800000000, -0.0001941300000000, -0.0002100700000000 ] - [ -0.0009571100000000, -0.0009947200000000, -0.0004835300000000 ] - [ 0.0000432300000000, -0.0007207600000000, -0.0006847600000000 ] - [ -0.0001570200000000, -0.0004835000000000, -0.0002511300000000 ] - [ 0.0000198400000000, -0.0001894400000000, -0.0003149300000000 ] - [ -0.0017426100000000, 0.0013882200000000, 0.0005685000000000 ] - [ 0.0047774700000000, -0.0034896600000000, 0.0015316400000000 ] - [ -0.0000508400000000, 0.0000910900000000, -0.0002483100000000 ] - [ -0.0000840400000000, 0.0001233800000000, -0.0002802700000000 ] - [ 0.0000169600000000, -0.0000371800000000, -0.0001161300000000 ] - [ 0.0000708300000000, -0.0000593200000000, -0.0001194000000000 ] - [ 0.0003580800000000, 0.0003068700000000, 0.0011049500000000 ] - [ 0.0022261000000000, 0.0047076800000000, 0.0091694700000000 ] - [ -0.0000800700000000, -0.0002934100000000, 0.0002175600000000 ] - [ 0.0002834100000000, -0.0005646400000000, 0.0002053200000000 ] - [ -0.0000029800000000, -0.0003032600000000, 0.0002915100000000 ] - [ -0.0004174300000000, 0.0000237400000000, 0.0019344700000000 ] - [ -0.0004597300000000, 0.0002450300000000, 0.0020662000000000 ] - [ -0.0000508400000000, -0.0000845200000000, 0.0004294600000000 ] - [ 0.0002398000000000, -0.0003475300000000, 0.0003405100000000 ] - [ -0.0001257700000000, -0.0000737800000000, 0.0003541300000000 ] - [ 0.0022641600000000, 0.0045214600000000, 0.0093910400000000 ] - [ 0.0003106900000000, 0.0000870100000000, 0.0012459500000000 ] - [ 0.0000237800000000, -0.0002781300000000, 0.0000165400000000 ] - [ -0.0000287500000000, -0.0002565800000000, 0.0000197500000000 ] - [ 0.0002229500000000, -0.0004930900000000, 0.0003073000000000 ] - [ 0.0002605000000000, -0.0005279000000000, 0.0003411000000000 ] - [ 0.0051114000000000, -0.0041033800000000, 0.0021260100000000 ] - [ -0.0014391400000000, 0.0007717600000000, 0.0011601700000000 ] - [ 0.0003257400000000, 0.0004251300000000, 0.0002738700000000 ] - [ 0.0001538900000000, 0.0001358800000000, 0.0003379700000000 ] - [ 0.0003525800000000, -0.0001018700000000, -0.0001030300000000 ] - [ -0.0006514300000000, -0.0003808700000000, 0.0001057200000000 ] - [ -0.0101711500000000, -0.0254677100000000, 0.0215338400000000 ] - [ 0.0030324600000000, 0.0004556000000000, -0.0018180500000000 ] - [ 0.0001815700000000, -0.0003273600000000, 0.0007500100000000 ] - [ 0.0000516700000000, -0.0007062800000000, -0.0004450500000000 ] - [ 0.0000690300000000, -0.0007067100000000, 0.0000570800000000 ] - [ 0.0002034500000000, -0.0003313400000000, 0.0012420000000000 ] - [ 0.0030429700000000, 0.0004593500000000, -0.0013204900000000 ] - [ -0.0103211300000000, -0.0255708900000000, 0.0220548100000000 ] - [ -0.0001427400000000, 0.0071943400000000, 0.0000861900000000 ] - [ -0.0002428000000000, 0.0000280700000000, 0.0005237500000000 ] - [ 0.0001284500000000, -0.0002611200000000, -0.0002728600000000 ] - [ 0.0000278300000000, 0.0003574500000000, 0.0004412400000000 ] - [ -0.0102422700000000, 0.0041883600000000, 0.0058686200000000 ] - [ -0.0005141700000000, -0.0004323400000000, 0.0011038800000000 ] - [ -0.0000183500000000, 0.0003093200000000, -0.0001576100000000 ] - [ 0.0000792200000000, 0.0003588300000000, 0.0000390300000000 ] - [ 0.0002390900000000, -0.0000510200000000, 0.0002247600000000 ] - [ 0.0001782700000000, -0.0000491000000000, 0.0002436600000000 ] - [ 0.0012985800000000, -0.0014374300000000, -0.0009222500000000 ] - [ 0.0017626200000000, 0.0012848400000000, 0.0150712200000000 ] - [ 0.0008935200000000, 0.0009817000000000, 0.0002368400000000 ] - [ -0.0002820200000000, 0.0005613500000000, 0.0006978700000000 ] - [ 0.0003187700000000, 0.0005091300000000, -0.0001177000000000 ] - [ 0.0000800900000000, -0.0004022700000000, -0.0004852700000000 ] - [ 0.0081885100000000, 0.0022550700000000, -0.0086632600000000 ] - [ -0.0026714900000000, 0.0017585800000000, -0.0003052400000000 ] - [ 0.0002449200000000, 0.0002864100000000, -0.0002848600000000 ] - [ 0.0000689100000000, 0.0001724900000000, -0.0001156500000000 ] - [ -0.0002302200000000, 0.0002594200000000, -0.0005133600000000 ] - [ -0.0000694600000000, 0.0002104000000000, 0.0000611200000000 ] - [ -0.0005290300000000, 0.0036365100000000, -0.0072437800000000 ] - [ -0.0011039000000000, -0.0004269300000000, -0.0003233500000000 ] - [ -0.0009648500000000, -0.0004252400000000, -0.0003322200000000 ] - [ -0.0004120700000000, 0.0036018500000000, -0.0072564100000000 ] - [ 0.0000725100000000, 0.0002105900000000, 0.0000558500000000 ] - [ -0.0000918800000000, 0.0002589900000000, -0.0005263400000000 ] - [ -0.0003612800000000, 0.0001730400000000, -0.0000708100000000 ] - [ -0.0001935600000000, 0.0002880600000000, -0.0002399500000000 ] - [ -0.0031014200000000, 0.0017549900000000, -0.0002567700000000 ] - [ 0.0077549900000000, 0.0022362700000000, -0.0085948900000000 ] - [ 0.0016653700000000, 0.0021301500000000, 0.0151050900000000 ] - [ 0.0008163200000000, -0.0006928600000000, -0.0013536900000000 ] - [ -0.0003077300000000, 0.0006958900000000, -0.0001842500000000 ] - [ -0.0002526200000000, 0.0006952400000000, -0.0002044700000000 ] - [ -0.0004027100000000, -0.0011399200000000, -0.0009091000000000 ] - [ -0.0001712300000000, -0.0002375900000000, -0.0005450600000000 ] - [ -0.0007735000000000, -0.0001881100000000, 0.0002793100000000 ] - [ 0.0004049100000000, 0.0002391500000000, -0.0001891300000000 ] - [ 0.0000255800000000, 0.0003603800000000, -0.0002089100000000 ] - [ -0.0000733900000000, 0.0003132700000000, -0.0004048300000000 ] - [ -0.0005644900000000, -0.0004297400000000, 0.0008539800000000 ] - [ -0.0112807900000000, 0.0037559200000000, 0.0063089200000000 ] - [ -0.0000250200000000, 0.0003567000000000, 0.0001916300000000 ] - [ 0.0000691500000000, -0.0002571700000000, -0.0005153500000000 ] - [ -0.0002930100000000, 0.0000256900000000, 0.0002753900000000 ] - [ -0.0001992200000000, 0.0072361400000000, -0.0001453400000000 ] - [ -0.0003370900000000, 0.0005899800000000, 0.0005684500000000 ] - [ 0.0000121600000000, 0.0002621100000000, 0.0002635300000000 ] - [ -0.0067466500000000, 0.0077435000000000, 0.0079451100000000 ] - [ 0.0004038200000000, -0.0001857200000000, 0.0005549900000000 ] - [ 0.0005237700000000, -0.0001845300000000, 0.0000754700000000 ] - [ -0.0065431100000000, 0.0076339000000000, 0.0073801600000000 ] - [ 0.0001354100000000, 0.0002629400000000, -0.0002148400000000 ] - [ -0.0002181900000000, 0.0005912400000000, 0.0000913600000000 ]- atom: 17 displacement: [ 0.0099999643502973, 0.0000000000000000, -0.0000267019247058 ] forces: - [ -0.0017225100000000, -0.0021888200000000, -0.0008655500000000 ] - [ 0.0008638500000000, 0.0002038800000000, 0.0000368500000000 ] - [ -0.0001588400000000, 0.0008168300000000, -0.0003231900000000 ] - [ 0.0004342600000000, -0.0000954700000000, -0.0000811000000000 ] - [ -0.0015959700000000, -0.0005354100000000, -0.0012920400000000 ] - [ 0.0008812300000000, -0.0001928300000000, 0.0011375800000000 ] - [ -0.0002971300000000, 0.0003697000000000, 0.0001279700000000 ] - [ -0.0000094800000000, 0.0001462900000000, 0.0002006100000000 ] - [ 0.0015365700000000, 0.0010203500000000, -0.0002211900000000 ] - [ -0.0004735300000000, -0.0017284600000000, 0.0000208700000000 ] - [ -0.0001767200000000, -0.0002925900000000, -0.0000742700000000 ] - [ 0.0006864100000000, 0.0012014200000000, 0.0004739700000000 ] - [ 0.0017306600000000, -0.0015227600000000, -0.0009872100000000 ] - [ 0.0043682100000000, 0.0017961600000000, 0.0072141300000000 ] - [ -0.0000411600000000, 0.0006501100000000, 0.0000963800000000 ] - [ -0.0000772100000000, 0.0003784100000000, 0.0000423500000000 ] - [ -0.0898865400000000, -0.1332965300000000, -0.0379940600000000 ] - [ 0.0007784500000000, 0.0000688300000000, -0.0000460600000000 ] - [ -0.0001248000000000, -0.0000940400000000, -0.0002866400000000 ] - [ -0.0000028100000000, -0.0000948400000000, -0.0002308700000000 ] - [ -0.0035489500000000, 0.0023367400000000, -0.0016571200000000 ] - [ 0.0007337200000000, -0.0002436600000000, -0.0000190700000000 ] - [ -0.0008161600000000, 0.0008066400000000, -0.0005042400000000 ] - [ -0.0000492600000000, 0.0002937000000000, -0.0002486900000000 ] - [ 0.0003126300000000, 0.0009770900000000, -0.0004334600000000 ] - [ 0.0001252600000000, 0.0000065900000000, -0.0000951000000000 ] - [ -0.0002934600000000, 0.0001107800000000, 0.0001047800000000 ] - [ 0.0002663100000000, 0.0003559600000000, 0.0000340800000000 ] - [ 0.0086939300000000, 0.0155812500000000, 0.0039486300000000 ] - [ 0.0003316200000000, -0.0004504700000000, 0.0001299000000000 ] - [ -0.0000045500000000, 0.0000422600000000, -0.0001547500000000 ] - [ 0.0001073500000000, 0.0000461900000000, -0.0001502300000000 ] - [ -0.0023525600000000, -0.0016987800000000, 0.0040779600000000 ] - [ 0.0003316600000000, 0.0000972100000000, 0.0000524000000000 ] - [ -0.0000093000000000, 0.0002959400000000, -0.0000633800000000 ] - [ 0.0000309000000000, 0.0002348900000000, -0.0000067600000000 ] - [ -0.0018253000000000, 0.0016433300000000, 0.0029850900000000 ] - [ 0.0003596400000000, -0.0004217000000000, -0.0001451100000000 ] - [ -0.0001501200000000, 0.0000003400000000, 0.0000791200000000 ] - [ 0.0000233000000000, 0.0000196600000000, 0.0001432000000000 ] - [ -0.0004239900000000, 0.0001277200000000, -0.0000413000000000 ] - [ 0.0004626000000000, -0.0004358600000000, 0.0004496800000000 ] - [ -0.0004271300000000, 0.0003741700000000, -0.0000576900000000 ] - [ 0.0004639500000000, -0.0005241500000000, 0.0004326000000000 ] - [ -0.0011914200000000, -0.0003754900000000, -0.0009061400000000 ] - [ 0.0006112400000000, 0.0004852300000000, 0.0005234600000000 ] - [ 0.0001153700000000, 0.0004846800000000, 0.0002715400000000 ] - [ 0.0003510700000000, 0.0005296500000000, 0.0003810600000000 ] - [ 0.0201424500000000, 0.0046013300000000, -0.0065091900000000 ] - [ 0.0063002700000000, -0.0028541500000000, 0.0019749200000000 ] - [ -0.0005570300000000, 0.0006143800000000, -0.0000991100000000 ] - [ 0.0004435600000000, 0.0008332600000000, -0.0002869900000000 ] - [ 0.0014233300000000, 0.0009608900000000, 0.0002076000000000 ] - [ 0.0011761700000000, -0.0010186200000000, 0.0006765500000000 ] - [ -0.0008669600000000, 0.0000241900000000, 0.0003688200000000 ] - [ 0.0010486800000000, 0.0011229100000000, 0.0006199200000000 ] - [ -0.0038162800000000, 0.0008257300000000, 0.0025331700000000 ] - [ -0.0019879300000000, 0.0007082800000000, -0.0000717400000000 ] - [ 0.0001714600000000, -0.0004278400000000, -0.0000642300000000 ] - [ -0.0000242500000000, -0.0003904600000000, -0.0000238300000000 ] - [ -0.0023259400000000, -0.0025690300000000, 0.0029486600000000 ] - [ -0.0005571900000000, 0.0014215400000000, -0.0008729200000000 ] - [ 0.0002454900000000, -0.0002370100000000, 0.0002243000000000 ] - [ -0.0002531600000000, -0.0004958800000000, 0.0002711400000000 ] - [ 0.0006154900000000, -0.0023410500000000, 0.0003852300000000 ] - [ 0.0000521000000000, -0.0002850100000000, 0.0001402100000000 ] - [ 0.0022879300000000, -0.0014682500000000, 0.0011147000000000 ] - [ -0.0007326100000000, -0.0003534100000000, -0.0000939800000000 ] - [ 0.0794420700000000, 0.1228926400000000, 0.0323034400000000 ] - [ -0.0009605700000000, 0.0005914800000000, -0.0001488100000000 ] - [ 0.0003197400000000, 0.0000633400000000, 0.0002970000000000 ] - [ 0.0000802400000000, 0.0000883900000000, 0.0001760700000000 ] - [ -0.0064818700000000, -0.0100780900000000, -0.0035106600000000 ] - [ -0.0025424300000000, 0.0003405400000000, 0.0000924000000000 ] - [ 0.0006940100000000, -0.0005218000000000, 0.0000137300000000 ] - [ -0.0000956400000000, -0.0002411900000000, 0.0000063900000000 ] - [ -0.0003772400000000, 0.0006988800000000, -0.0004220800000000 ] - [ -0.0006060700000000, -0.0002641000000000, -0.0001264700000000 ] - [ -0.0004610500000000, -0.0005246700000000, -0.0003611900000000 ] - [ 0.0001681300000000, 0.0000541600000000, 0.0001662100000000 ] - [ -0.0033861900000000, 0.0019908300000000, -0.0004070600000000 ] - [ -0.0040905600000000, 0.0001606000000000, -0.0011332300000000 ] - [ -0.0000972500000000, -0.0002917700000000, -0.0000645600000000 ] - [ 0.0002157400000000, -0.0001253600000000, 0.0000634100000000 ] - [ -0.0005710600000000, -0.0009055900000000, 0.0014958400000000 ] - [ -0.0008679100000000, 0.0001832100000000, -0.0000689200000000 ] - [ 0.0004679900000000, -0.0004067100000000, -0.0000534500000000 ] - [ -0.0008264300000000, -0.0002053200000000, -0.0000099000000000 ] - [ 0.0011326900000000, -0.0008784700000000, -0.0014023900000000 ] - [ -0.0008305500000000, 0.0007831300000000, -0.0004090500000000 ] - [ 0.0002235700000000, 0.0000698400000000, 0.0000351800000000 ] - [ -0.0005631500000000, 0.0002442800000000, -0.0004239000000000 ] - [ 0.0019150800000000, 0.0011257200000000, -0.0003120700000000 ] - [ -0.0010495100000000, -0.0003445700000000, -0.0007597600000000 ] - [ -0.0001770000000000, -0.0006814700000000, -0.0000953500000000 ] - [ -0.0004068000000000, -0.0006278600000000, -0.0002483500000000 ] - [ -0.0003625300000000, -0.0007062800000000, 0.0000539000000000 ] - [ -0.0002164800000000, 0.0004561000000000, -0.0004157500000000 ] - [ 0.0003838300000000, 0.0001975100000000, -0.0000151100000000 ] - [ -0.0004672600000000, -0.0005544400000000, -0.0001682400000000 ] - [ 0.0002888300000000, -0.0000930800000000, -0.0008242500000000 ] - [ -0.0004502400000000, 0.0005877500000000, -0.0001479400000000 ] - [ 0.0001626200000000, -0.0001427400000000, -0.0002135500000000 ] - [ -0.0001800300000000, -0.0005442100000000, -0.0004031800000000 ] - [ -0.0000302700000000, 0.0008603600000000, 0.0004817300000000 ] - [ -0.0008983800000000, -0.0004697100000000, -0.0000875500000000 ] - [ -0.0002189500000000, -0.0007729000000000, 0.0002896600000000 ] - [ 0.0000471000000000, 0.0000942500000000, 0.0002289200000000 ] - [ 0.0006952900000000, 0.0024249800000000, -0.0021865500000000 ] - [ -0.0008565300000000, 0.0001221900000000, -0.0002442300000000 ] - [ 0.0000157000000000, -0.0004736500000000, -0.0003039400000000 ] - [ 0.0000924900000000, -0.0001581200000000, -0.0002586100000000 ]- atom: 17 displacement: [ -0.0099999643502973, 0.0000000000000000, 0.0000267019247058 ] forces: - [ 0.0020611600000000, 0.0021850500000000, 0.0005415200000000 ] - [ -0.0005727100000000, -0.0002005700000000, -0.0003597600000000 ] - [ 0.0004655900000000, -0.0008269900000000, 0.0000019700000000 ] - [ -0.0001309300000000, 0.0000902200000000, -0.0002413800000000 ] - [ 0.0013015000000000, 0.0005510500000000, 0.0016097400000000 ] - [ -0.0011926800000000, 0.0001991500000000, -0.0008199400000000 ] - [ -0.0000045400000000, -0.0003782500000000, 0.0001939300000000 ] - [ -0.0002957400000000, -0.0001513200000000, 0.0001219900000000 ] - [ -0.0015486200000000, -0.0010278100000000, 0.0002229200000000 ] - [ 0.0004714300000000, 0.0017363400000000, -0.0000152800000000 ] - [ 0.0001789700000000, 0.0002924300000000, 0.0000769900000000 ] - [ -0.0006938900000000, -0.0012285400000000, -0.0004825300000000 ] - [ -0.0017415500000000, 0.0015437900000000, 0.0010086300000000 ] - [ -0.0044250200000000, -0.0017208100000000, -0.0072140300000000 ] - [ 0.0000415300000000, -0.0006614600000000, -0.0000984700000000 ] - [ 0.0000794000000000, -0.0003907800000000, -0.0000442300000000 ] - [ 0.0908673200000000, 0.1287930200000000, 0.0360953200000000 ] - [ -0.0010855100000000, -0.0006799100000000, -0.0005442100000000 ] - [ -0.0001853300000000, -0.0005288700000000, -0.0003034000000000 ] - [ -0.0003051600000000, -0.0005275900000000, -0.0003613800000000 ] - [ 0.0032669300000000, -0.0017234600000000, 0.0010854200000000 ] - [ -0.0010437200000000, 0.0008618100000000, -0.0005701800000000 ] - [ 0.0005173600000000, -0.0002008600000000, -0.0000822400000000 ] - [ -0.0002573400000000, 0.0003199600000000, -0.0003401600000000 ] - [ -0.0002646700000000, -0.0007771700000000, 0.0003023200000000 ] - [ -0.0000780400000000, 0.0002142600000000, -0.0000408400000000 ] - [ 0.0003424400000000, 0.0001061300000000, -0.0002429200000000 ] - [ -0.0002205100000000, -0.0001384500000000, -0.0001704200000000 ] - [ -0.0087334500000000, -0.0154084800000000, -0.0040594900000000 ] - [ -0.0002843500000000, 0.0002355000000000, -0.0002719000000000 ] - [ 0.0000506100000000, -0.0002662100000000, 0.0000214700000000 ] - [ -0.0000572800000000, -0.0002705500000000, 0.0000136600000000 ] - [ 0.0023515100000000, 0.0019600600000000, -0.0039534000000000 ] - [ -0.0003799200000000, 0.0001309800000000, 0.0000767400000000 ] - [ -0.0000384200000000, -0.0000806400000000, 0.0002020300000000 ] - [ -0.0000792300000000, -0.0000176600000000, 0.0001438100000000 ] - [ 0.0017941000000000, -0.0018810600000000, -0.0028837600000000 ] - [ -0.0004068800000000, 0.0002028500000000, 0.0002776100000000 ] - [ 0.0001048100000000, -0.0002249500000000, 0.0000554300000000 ] - [ -0.0000720100000000, -0.0002453100000000, -0.0000097400000000 ] - [ 0.0007397300000000, -0.0007544100000000, 0.0006357300000000 ] - [ -0.0001597200000000, -0.0001814400000000, 0.0001377200000000 ] - [ 0.0007377700000000, -0.0009992200000000, 0.0006511200000000 ] - [ -0.0001583700000000, -0.0000917700000000, 0.0001554300000000 ] - [ 0.0015051300000000, 0.0009982400000000, 0.0015197800000000 ] - [ -0.0003079600000000, 0.0001348700000000, 0.0000643500000000 ] - [ 0.0001896400000000, 0.0001266900000000, 0.0003162000000000 ] - [ -0.0000467900000000, 0.0000821500000000, 0.0002071700000000 ] - [ -0.0204237000000000, -0.0047120600000000, 0.0060631400000000 ] - [ -0.0062787500000000, 0.0028645000000000, -0.0024287600000000 ] - [ 0.0005438100000000, -0.0006324400000000, -0.0003932500000000 ] - [ -0.0004780500000000, -0.0008599300000000, -0.0002089200000000 ] - [ -0.0014458800000000, -0.0009662200000000, 0.0002875800000000 ] - [ -0.0011448000000000, 0.0010316000000000, -0.0001728000000000 ] - [ 0.0008927400000000, -0.0000333800000000, 0.0001192100000000 ] - [ -0.0010275200000000, -0.0011387400000000, -0.0001290800000000 ] - [ 0.0039052000000000, -0.0008402000000000, -0.0023121200000000 ] - [ 0.0020444200000000, -0.0007304600000000, 0.0003026700000000 ] - [ -0.0001130300000000, 0.0004364400000000, 0.0003165600000000 ] - [ 0.0000848800000000, 0.0003975300000000, 0.0002759300000000 ] - [ 0.0024050500000000, 0.0025857200000000, -0.0027149500000000 ] - [ 0.0006170200000000, -0.0014214600000000, 0.0011126100000000 ] - [ -0.0001878500000000, 0.0002465000000000, 0.0000194400000000 ] - [ 0.0003210800000000, 0.0005156900000000, -0.0000294000000000 ] - [ -0.0001329300000000, 0.0016218900000000, 0.0000377300000000 ] - [ 0.0004384500000000, -0.0004555200000000, 0.0002803200000000 ] - [ -0.0018107500000000, 0.0007343000000000, -0.0007026800000000 ] - [ 0.0012274600000000, -0.0003864100000000, 0.0005133500000000 ] - [ -0.0799970000000000, -0.1188790800000000, -0.0307381300000000 ] - [ 0.0014568600000000, 0.0001428000000000, 0.0005747100000000 ] - [ 0.0001738100000000, 0.0006868200000000, 0.0001207700000000 ] - [ 0.0004107000000000, 0.0006657300000000, 0.0002513600000000 ] - [ 0.0069292100000000, 0.0103048400000000, 0.0035888300000000 ] - [ 0.0029694300000000, -0.0003504300000000, -0.0001337900000000 ] - [ -0.0002640400000000, 0.0005347700000000, -0.0000548900000000 ] - [ 0.0005316300000000, 0.0002488500000000, -0.0000451200000000 ] - [ 0.0002366600000000, -0.0007034700000000, 0.0004373900000000 ] - [ 0.0004914200000000, 0.0002644300000000, 0.0001534600000000 ] - [ 0.0003301200000000, 0.0005313600000000, 0.0003814500000000 ] - [ -0.0002996400000000, -0.0000521900000000, -0.0001447100000000 ] - [ 0.0034813100000000, -0.0019804900000000, 0.0003874600000000 ] - [ 0.0042336900000000, -0.0001587400000000, 0.0011177500000000 ] - [ 0.0002348900000000, 0.0003007000000000, 0.0000487000000000 ] - [ -0.0000881100000000, 0.0001298200000000, -0.0000859300000000 ] - [ 0.0001546100000000, 0.0009229100000000, -0.0015020400000000 ] - [ 0.0004296100000000, -0.0001865200000000, 0.0001110500000000 ] - [ -0.0009071100000000, 0.0004129800000000, 0.0000946200000000 ] - [ 0.0003922400000000, 0.0002112900000000, 0.0000500700000000 ] - [ -0.0016348700000000, 0.0016363100000000, 0.0009924800000000 ] - [ 0.0003430600000000, -0.0000457500000000, -0.0000056700000000 ] - [ -0.0007211600000000, 0.0006840700000000, -0.0004625000000000 ] - [ 0.0000762400000000, 0.0005079900000000, 0.0000060200000000 ] - [ -0.0024291000000000, -0.0018978100000000, -0.0001221000000000 ] - [ 0.0005658300000000, -0.0004113400000000, 0.0003458100000000 ] - [ -0.0003143700000000, -0.0000529000000000, -0.0003264000000000 ] - [ -0.0000826700000000, -0.0001077400000000, -0.0001688900000000 ] - [ 0.0003110500000000, 0.0007166700000000, -0.0003056300000000 ] - [ 0.0001536800000000, -0.0004603600000000, 0.0001662700000000 ] - [ -0.0004485800000000, -0.0001992100000000, -0.0002317600000000 ] - [ 0.0004081800000000, 0.0005578300000000, -0.0000800300000000 ] - [ -0.0003473100000000, 0.0000932000000000, 0.0005891200000000 ] - [ 0.0003874900000000, -0.0005970100000000, -0.0001071100000000 ] - [ -0.0002233500000000, 0.0001534800000000, -0.0000302300000000 ] - [ 0.0001170500000000, 0.0005550600000000, 0.0001577500000000 ] - [ -0.0000895500000000, -0.0008704700000000, -0.0000095100000000 ] - [ 0.0008138400000000, 0.0004872400000000, 0.0005945000000000 ] - [ 0.0001017100000000, 0.0007807000000000, 0.0001896000000000 ] - [ -0.0001669600000000, -0.0000916800000000, 0.0002502300000000 ] - [ -0.0005636200000000, -0.0024475200000000, 0.0017108000000000 ] - [ 0.0009794200000000, -0.0001265400000000, -0.0002380900000000 ] - [ 0.0001053800000000, 0.0004860800000000, -0.0001734500000000 ] - [ 0.0000248700000000, 0.0001659500000000, -0.0002201200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0030676000000000, 0.0027666000000000, 0.0011007900000000 ] - [ 0.0010556000000000, -0.0000658700000000, -0.0000103100000000 ] - [ 0.0001802200000000, 0.0011274600000000, -0.0003025100000000 ] - [ 0.0002520100000000, 0.0002946300000000, -0.0001320500000000 ] - [ -0.0007862100000000, -0.0013627900000000, -0.0003806600000000 ] - [ 0.0004776100000000, -0.0005879400000000, 0.0009904200000000 ] - [ -0.0002334500000000, 0.0007790200000000, 0.0001430100000000 ] - [ -0.0000541000000000, 0.0005000900000000, 0.0001868700000000 ] - [ 0.0015394700000000, 0.0006537700000000, -0.0000893300000000 ] - [ -0.0011520200000000, 0.0000206100000000, -0.0009273500000000 ] - [ -0.0002194100000000, 0.0003640200000000, -0.0002803100000000 ] - [ 0.0006686000000000, 0.0019239800000000, 0.0004058500000000 ] - [ 0.0005254800000000, -0.0019254400000000, -0.0009428700000000 ] - [ 0.0030323200000000, -0.0048894600000000, 0.0053328100000000 ] - [ -0.0001047800000000, 0.0011692000000000, 0.0001932800000000 ] - [ -0.0002345300000000, 0.0011483400000000, 0.0001026600000000 ] - [ -0.1373833000000000, -0.2826285600000000, -0.0860355800000000 ] - [ 0.0002159000000000, -0.0007406700000000, -0.0003245700000000 ] - [ 0.0000640300000000, 0.0002212000000000, -0.0002076500000000 ] - [ 0.0000628700000000, 0.0001177200000000, -0.0002015000000000 ] - [ -0.0021607700000000, 0.0050151300000000, -0.0011604200000000 ] - [ 0.0003955800000000, 0.0000292900000000, -0.0001921100000000 ] - [ -0.0006512500000000, 0.0011640800000000, -0.0005105900000000 ] - [ -0.0001388400000000, 0.0005055700000000, -0.0002844400000000 ] - [ 0.0000797900000000, 0.0012230800000000, -0.0000867400000000 ] - [ 0.0000224000000000, 0.0000956400000000, -0.0000018200000000 ] - [ -0.0004656400000000, 0.0006177500000000, 0.0006290600000000 ] - [ 0.0001962600000000, 0.0004444700000000, 0.0000840000000000 ] - [ 0.0058559600000000, 0.0134665200000000, 0.0029832800000000 ] - [ 0.0000769300000000, -0.0006589300000000, 0.0002623500000000 ] - [ 0.0000308100000000, 0.0003285300000000, -0.0002633200000000 ] - [ 0.0001133700000000, 0.0001921000000000, -0.0002428000000000 ] - [ -0.0019643300000000, -0.0046775700000000, 0.0030637900000000 ] - [ 0.0000565600000000, -0.0004029800000000, 0.0003547900000000 ] - [ 0.0000457200000000, 0.0005010600000000, -0.0001829500000000 ] - [ 0.0000526100000000, 0.0004295300000000, -0.0001255000000000 ] - [ -0.0014802700000000, 0.0017845500000000, 0.0031031500000000 ] - [ 0.0001467500000000, -0.0003491300000000, -0.0001069900000000 ] - [ -0.0001700300000000, 0.0002595600000000, 0.0002295700000000 ] - [ -0.0000188900000000, 0.0001903700000000, 0.0002512400000000 ] - [ -0.0005280100000000, 0.0005207100000000, -0.0001172400000000 ] - [ 0.0003671800000000, -0.0002496600000000, 0.0004470300000000 ] - [ -0.0002861200000000, 0.0005207800000000, 0.0000409000000000 ] - [ 0.0002778100000000, -0.0002471400000000, 0.0003608300000000 ] - [ -0.0005296000000000, -0.0004809300000000, -0.0018595500000000 ] - [ 0.0003252600000000, -0.0001135400000000, 0.0004391800000000 ] - [ 0.0003300100000000, 0.0008042900000000, 0.0003677100000000 ] - [ 0.0003751500000000, 0.0007197300000000, 0.0003806800000000 ] - [ 0.0224077400000000, -0.0073381400000000, -0.0158153600000000 ] - [ -0.0004809100000000, -0.0041759100000000, -0.0026799400000000 ] - [ -0.0004659200000000, 0.0017296100000000, -0.0002077000000000 ] - [ 0.0004059400000000, 0.0018137900000000, -0.0002807800000000 ] - [ 0.0031824700000000, 0.0007559400000000, -0.0004685800000000 ] - [ -0.0014488100000000, -0.0013930100000000, -0.0015383000000000 ] - [ -0.0009731900000000, 0.0013695900000000, 0.0002499600000000 ] - [ 0.0009670900000000, 0.0016305300000000, 0.0007600700000000 ] - [ -0.0015218900000000, 0.0062006800000000, 0.0044241700000000 ] - [ -0.0016607900000000, 0.0029979500000000, 0.0011908100000000 ] - [ 0.0001765100000000, -0.0009815800000000, -0.0002537800000000 ] - [ 0.0000525400000000, -0.0009365000000000, -0.0002193800000000 ] - [ -0.0031693200000000, -0.0010411300000000, 0.0035519600000000 ] - [ 0.0004163200000000, 0.0013091400000000, -0.0000862400000000 ] - [ 0.0002119700000000, -0.0008967800000000, 0.0004588500000000 ] - [ -0.0003078600000000, -0.0010294100000000, 0.0004846300000000 ] - [ 0.0003904800000000, -0.0019133700000000, 0.0001550000000000 ] - [ 0.0001601600000000, -0.0004899500000000, 0.0001606200000000 ] - [ 0.0018464600000000, -0.0025227100000000, 0.0006711200000000 ] - [ -0.0004248400000000, -0.0005621600000000, 0.0000265900000000 ] - [ 0.1400111700000000, 0.2723458700000000, 0.0828356300000000 ] - [ -0.0002843900000000, 0.0012308000000000, 0.0000639800000000 ] - [ 0.0002005000000000, -0.0004481300000000, 0.0003088500000000 ] - [ 0.0000834300000000, -0.0002120800000000, 0.0002146000000000 ] - [ -0.0168596600000000, -0.0031552000000000, -0.0002438500000000 ] - [ -0.0000506200000000, 0.0009414800000000, 0.0004893400000000 ] - [ 0.0005637900000000, -0.0009723300000000, -0.0000021600000000 ] - [ -0.0000676200000000, -0.0006250200000000, 0.0000087300000000 ] - [ 0.0013850600000000, 0.0000333600000000, 0.0012949700000000 ] - [ -0.0011947800000000, -0.0001807000000000, -0.0002932700000000 ] - [ -0.0005152300000000, -0.0006750800000000, -0.0004035400000000 ] - [ 0.0002593300000000, -0.0003055300000000, 0.0002090800000000 ] - [ 0.0009954800000000, 0.0015900700000000, 0.0006952400000000 ] - [ -0.0068033400000000, 0.0016272500000000, 0.0001112000000000 ] - [ -0.0000845600000000, -0.0005772900000000, -0.0000598100000000 ] - [ 0.0002171300000000, -0.0004113800000000, 0.0000823600000000 ] - [ -0.0014041800000000, -0.0016991300000000, 0.0027990700000000 ] - [ 0.0002713000000000, 0.0004472800000000, -0.0000070400000000 ] - [ 0.0003848400000000, -0.0009691800000000, -0.0002385600000000 ] - [ -0.0007062300000000, -0.0005074000000000, -0.0000079700000000 ] - [ 0.0007032200000000, -0.0008953500000000, -0.0016678000000000 ] - [ -0.0004464300000000, 0.0005072300000000, -0.0001992300000000 ] - [ 0.0002650400000000, -0.0004154600000000, 0.0000152500000000 ] - [ -0.0004972800000000, -0.0001092500000000, -0.0004991200000000 ] - [ 0.0015325800000000, 0.0026758000000000, -0.0002092200000000 ] - [ -0.0007142400000000, 0.0006384800000000, -0.0008144700000000 ] - [ -0.0003214500000000, -0.0010744100000000, -0.0000931700000000 ] - [ -0.0003858300000000, -0.0009631500000000, -0.0001601700000000 ] - [ -0.0007682500000000, -0.0009581400000000, 0.0003224500000000 ] - [ 0.0002106200000000, 0.0000394500000000, 0.0003211900000000 ] - [ 0.0002383900000000, -0.0005949800000000, 0.0003296100000000 ] - [ -0.0004235800000000, -0.0007270600000000, -0.0001006100000000 ] - [ -0.0001363200000000, 0.0003874700000000, -0.0011116800000000 ] - [ 0.0000127500000000, 0.0011521000000000, 0.0004860800000000 ] - [ 0.0002406600000000, -0.0008361200000000, -0.0004467900000000 ] - [ -0.0001221700000000, -0.0008770100000000, -0.0005621600000000 ] - [ 0.0003619600000000, 0.0005926000000000, 0.0004029500000000 ] - [ -0.0017837800000000, -0.0014024000000000, -0.0012120200000000 ] - [ -0.0002442200000000, -0.0009584500000000, 0.0002213700000000 ] - [ 0.0001828900000000, -0.0004435000000000, 0.0003180100000000 ] - [ 0.0010548300000000, 0.0023916500000000, 0.0005249100000000 ] - [ -0.0004352400000000, 0.0007765200000000, -0.0002605900000000 ] - [ 0.0000120700000000, -0.0008955000000000, -0.0002947800000000 ] - [ 0.0001050900000000, -0.0005335700000000, -0.0002346200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0034031900000000, -0.0027530800000000, -0.0014056300000000 ] - [ -0.0007708400000000, 0.0000628800000000, -0.0003163800000000 ] - [ 0.0001239500000000, -0.0011466700000000, -0.0000174800000000 ] - [ 0.0000496600000000, -0.0002969600000000, -0.0001890400000000 ] - [ 0.0005024400000000, 0.0013865800000000, 0.0007081000000000 ] - [ -0.0007976300000000, 0.0005957600000000, -0.0006879100000000 ] - [ -0.0000682300000000, -0.0007898300000000, 0.0001795200000000 ] - [ -0.0002514200000000, -0.0005051900000000, 0.0001351700000000 ] - [ -0.0015687900000000, -0.0006686500000000, 0.0000930800000000 ] - [ 0.0011686500000000, -0.0000006900000000, 0.0009413700000000 ] - [ 0.0002232500000000, -0.0003639600000000, 0.0002830500000000 ] - [ -0.0006808300000000, -0.0019618800000000, -0.0004173000000000 ] - [ -0.0005396400000000, 0.0019528400000000, 0.0009563800000000 ] - [ -0.0031669700000000, 0.0049132400000000, -0.0055163400000000 ] - [ 0.0001047600000000, -0.0011852000000000, -0.0001964400000000 ] - [ 0.0002386500000000, -0.0011635000000000, -0.0001035600000000 ] - [ 0.1254207400000000, 0.2665317200000000, 0.0775953500000000 ] - [ -0.0005325900000000, 0.0001297900000000, -0.0002620800000000 ] - [ -0.0003729500000000, -0.0008411700000000, -0.0003789000000000 ] - [ -0.0003698600000000, -0.0007366300000000, -0.0003861100000000 ] - [ 0.0019045600000000, -0.0045031900000000, 0.0005968200000000 ] - [ -0.0007135200000000, 0.0005891900000000, -0.0003949400000000 ] - [ 0.0003585500000000, -0.0005642300000000, -0.0000706500000000 ] - [ -0.0001657100000000, 0.0001035800000000, -0.0003003300000000 ] - [ -0.0000373900000000, -0.0010280800000000, -0.0000357500000000 ] - [ 0.0000205600000000, 0.0001270900000000, -0.0001282300000000 ] - [ 0.0005180200000000, -0.0004019900000000, -0.0007724600000000 ] - [ -0.0001566100000000, -0.0002280700000000, -0.0002155300000000 ] - [ -0.0055619300000000, -0.0135216300000000, -0.0028923800000000 ] - [ -0.0000351300000000, 0.0004443900000000, -0.0003977500000000 ] - [ 0.0000125800000000, -0.0005561200000000, 0.0001349700000000 ] - [ -0.0000682300000000, -0.0004177000000000, 0.0001120400000000 ] - [ 0.0019660800000000, 0.0049559000000000, -0.0029575000000000 ] - [ -0.0001056000000000, 0.0006306600000000, -0.0002266600000000 ] - [ -0.0000906600000000, -0.0002845800000000, 0.0003171200000000 ] - [ -0.0000972200000000, -0.0002107600000000, 0.0002578800000000 ] - [ 0.0014642100000000, -0.0020441700000000, -0.0030261200000000 ] - [ -0.0001953000000000, 0.0001318400000000, 0.0002395000000000 ] - [ 0.0001284600000000, -0.0004855400000000, -0.0000999200000000 ] - [ -0.0000259200000000, -0.0004173800000000, -0.0001227800000000 ] - [ 0.0008461700000000, -0.0011462300000000, 0.0007094600000000 ] - [ -0.0000671300000000, -0.0003637200000000, 0.0001356100000000 ] - [ 0.0005991800000000, -0.0011484500000000, 0.0005504000000000 ] - [ 0.0000234200000000, -0.0003631600000000, 0.0002222900000000 ] - [ 0.0008579900000000, 0.0011073100000000, 0.0024654900000000 ] - [ -0.0000270300000000, 0.0007280000000000, 0.0001427600000000 ] - [ -0.0000275600000000, -0.0001985600000000, 0.0002159800000000 ] - [ -0.0000731400000000, -0.0001126100000000, 0.0002033900000000 ] - [ -0.0228281800000000, 0.0074722900000000, 0.0156912200000000 ] - [ 0.0004135800000000, 0.0042504800000000, 0.0022226400000000 ] - [ 0.0004548100000000, -0.0017499000000000, -0.0002714200000000 ] - [ -0.0004377600000000, -0.0018423900000000, -0.0001985700000000 ] - [ -0.0032069500000000, -0.0007875800000000, 0.0009467100000000 ] - [ 0.0014657800000000, 0.0014100000000000, 0.0020194600000000 ] - [ 0.0010099100000000, -0.0013791900000000, 0.0002241100000000 ] - [ -0.0009580800000000, -0.0016548900000000, -0.0002900000000000 ] - [ 0.0016185400000000, -0.0062925500000000, -0.0042637800000000 ] - [ 0.0017545300000000, -0.0030419700000000, -0.0009569400000000 ] - [ -0.0001212900000000, 0.0009924400000000, 0.0005057600000000 ] - [ 0.0000064000000000, 0.0009445500000000, 0.0004701600000000 ] - [ 0.0032798100000000, 0.0010733400000000, -0.0033678000000000 ] - [ -0.0003556900000000, -0.0013328000000000, 0.0003403800000000 ] - [ -0.0001578300000000, 0.0009104400000000, -0.0002173600000000 ] - [ 0.0003748000000000, 0.0010529200000000, -0.0002444100000000 ] - [ 0.0000903000000000, 0.0012177000000000, 0.0002551500000000 ] - [ 0.0003322100000000, -0.0002445500000000, 0.0002483100000000 ] - [ -0.0013906700000000, 0.0018223400000000, -0.0002720300000000 ] - [ 0.0009317300000000, -0.0001729800000000, 0.0003833600000000 ] - [ -0.1284365400000000, -0.2564341300000000, -0.0748820300000000 ] - [ 0.0007902000000000, -0.0005029800000000, 0.0003514900000000 ] - [ 0.0002934600000000, 0.0011978800000000, 0.0000980000000000 ] - [ 0.0004091700000000, 0.0009613600000000, 0.0002009500000000 ] - [ 0.0178181100000000, 0.0033034000000000, 0.0002475100000000 ] - [ 0.0005101100000000, -0.0009572800000000, -0.0005357600000000 ] - [ -0.0001383200000000, 0.0009897300000000, -0.0000380500000000 ] - [ 0.0005046200000000, 0.0006351200000000, -0.0000468500000000 ] - [ -0.0015188100000000, -0.0000421500000000, -0.0012779300000000 ] - [ 0.0010814000000000, 0.0001877200000000, 0.0003177200000000 ] - [ 0.0003851100000000, 0.0006866300000000, 0.0004222700000000 ] - [ -0.0003984700000000, 0.0003068600000000, -0.0001967900000000 ] - [ -0.0008484700000000, -0.0016295000000000, -0.0007181100000000 ] - [ 0.0070814200000000, -0.0016529400000000, -0.0001382800000000 ] - [ 0.0002248400000000, 0.0005885600000000, 0.0000475900000000 ] - [ -0.0000878300000000, 0.0004176700000000, -0.0001007500000000 ] - [ 0.0009770700000000, 0.0017271600000000, -0.0028152300000000 ] - [ -0.0007001200000000, -0.0004513200000000, 0.0000484700000000 ] - [ -0.0008294500000000, 0.0009822400000000, 0.0002820900000000 ] - [ 0.0002805900000000, 0.0005140600000000, 0.0000471600000000 ] - [ -0.0012142300000000, 0.0016575000000000, 0.0012748100000000 ] - [ -0.0000365800000000, 0.0002209100000000, -0.0002040900000000 ] - [ -0.0007668200000000, 0.0011663300000000, -0.0004323400000000 ] - [ 0.0000117300000000, 0.0008571700000000, 0.0000932700000000 ] - [ -0.0020640300000000, -0.0034535400000000, -0.0001971300000000 ] - [ 0.0002377600000000, -0.0013896400000000, 0.0004156800000000 ] - [ -0.0001703400000000, 0.0003487400000000, -0.0003177400000000 ] - [ -0.0001039600000000, 0.0002354000000000, -0.0002457800000000 ] - [ 0.0007198300000000, 0.0009787300000000, -0.0005741800000000 ] - [ -0.0002695200000000, -0.0000486000000000, -0.0005651600000000 ] - [ -0.0003043900000000, 0.0005897600000000, -0.0005789600000000 ] - [ 0.0003709700000000, 0.0007313700000000, -0.0001434000000000 ] - [ 0.0000768600000000, -0.0003788400000000, 0.0008893400000000 ] - [ -0.0000685000000000, -0.0011633000000000, -0.0007356300000000 ] - [ -0.0003022300000000, 0.0008514500000000, 0.0002052300000000 ] - [ 0.0000635100000000, 0.0008960700000000, 0.0003214600000000 ] - [ -0.0004811800000000, -0.0006052500000000, 0.0000678200000000 ] - [ 0.0017028700000000, 0.0014235300000000, 0.0017150000000000 ] - [ 0.0001333800000000, 0.0009734500000000, 0.0002532800000000 ] - [ -0.0003024100000000, 0.0004454600000000, 0.0001565700000000 ] - [ -0.0009470900000000, -0.0024628400000000, -0.0009814800000000 ] - [ 0.0005599400000000, -0.0007859700000000, -0.0002134700000000 ] - [ 0.0001046300000000, 0.0009124900000000, -0.0001787600000000 ] - [ 0.0000085400000000, 0.0005426500000000, -0.0002403000000000 ]- atom: 17 displacement: [ -0.0038840672446515, 0.0000000000000000, 0.0092148804462687 ] forces: - [ 0.0000783700000000, 0.0017688400000000, -0.0000432400000000 ] - [ 0.0001503600000000, -0.0000210800000000, -0.0000498300000000 ] - [ 0.0001365300000000, -0.0000430100000000, -0.0001845500000000 ] - [ 0.0001546400000000, 0.0000460500000000, -0.0001620700000000 ] - [ -0.0010900300000000, -0.0000825900000000, 0.0020013000000000 ] - [ -0.0000698200000000, 0.0000419900000000, 0.0001170300000000 ] - [ -0.0001578700000000, 0.0000106400000000, 0.0001617800000000 ] - [ -0.0001521200000000, -0.0000165800000000, 0.0001592000000000 ] - [ -0.0000170700000000, 0.0000197000000000, 0.0001435400000000 ] - [ 0.0006251700000000, -0.0010698900000000, -0.0002177900000000 ] - [ -0.0000560000000000, -0.0000035000000000, 0.0000210400000000 ] - [ 0.0000384800000000, -0.0003052600000000, -0.0000821400000000 ] - [ -0.0002073400000000, 0.0001164200000000, 0.0014471900000000 ] - [ 0.0028152300000000, 0.0038605800000000, 0.0008977200000000 ] - [ -0.0000095700000000, 0.0000071900000000, -0.0000008000000000 ] - [ 0.0000196600000000, -0.0000287600000000, -0.0000077600000000 ] - [ 0.0010767800000000, -0.0235286500000000, -0.0619724700000000 ] - [ -0.0002861700000000, -0.0004845600000000, -0.0003545500000000 ] - [ -0.0001585800000000, -0.0003167900000000, -0.0002971800000000 ] - [ -0.0001518900000000, -0.0003107900000000, -0.0002956400000000 ] - [ -0.0000988400000000, 0.0003431100000000, -0.0009954300000000 ] - [ -0.0002447900000000, 0.0004322800000000, -0.0003250000000000 ] - [ -0.0000877000000000, 0.0003154900000000, -0.0003634600000000 ] - [ -0.0001511700000000, 0.0003069200000000, -0.0002927900000000 ] - [ -0.0000382100000000, 0.0004345700000000, -0.0000067100000000 ] - [ 0.0000287800000000, 0.0001070400000000, -0.0000899700000000 ] - [ 0.0001012700000000, 0.0002223200000000, -0.0001103300000000 ] - [ 0.0000073800000000, 0.0001118300000000, -0.0000413000000000 ] - [ -0.0155586500000000, -0.0292404100000000, -0.0126394200000000 ] - [ -0.0000278000000000, -0.0000576600000000, -0.0001329900000000 ] - [ 0.0000258100000000, -0.0001153900000000, -0.0000675400000000 ] - [ 0.0000234600000000, -0.0001095900000000, -0.0000651500000000 ] - [ 0.0026592400000000, 0.0007386800000000, 0.0028418800000000 ] - [ -0.0000382400000000, 0.0000535600000000, 0.0002645500000000 ] - [ -0.0000260300000000, 0.0001093400000000, 0.0000690800000000 ] - [ -0.0000224400000000, 0.0001042800000000, 0.0000726700000000 ] - [ 0.0004380000000000, 0.0000008900000000, -0.0001335000000000 ] - [ -0.0000565000000000, -0.0000470300000000, 0.0002875400000000 ] - [ -0.0000296300000000, -0.0001144700000000, 0.0000777200000000 ] - [ -0.0000075300000000, -0.0001087100000000, 0.0000636400000000 ] - [ 0.0000511700000000, -0.0002452600000000, 0.0002893300000000 ] - [ 0.0001608500000000, -0.0003259600000000, 0.0002688600000000 ] - [ 0.0000672600000000, -0.0001958000000000, 0.0002961000000000 ] - [ 0.0001769200000000, -0.0003690700000000, 0.0002749800000000 ] - [ -0.0004395600000000, -0.0014024900000000, 0.0009944000000000 ] - [ 0.0001870500000000, 0.0003792000000000, 0.0002441100000000 ] - [ 0.0001471800000000, 0.0003101300000000, 0.0002920200000000 ] - [ 0.0001568200000000, 0.0003047500000000, 0.0002971600000000 ] - [ -0.0004001900000000, -0.0071857200000000, -0.0064952500000000 ] - [ -0.0021929600000000, -0.0001186000000000, -0.0030071100000000 ] - [ -0.0000118700000000, 0.0000189600000000, -0.0002907700000000 ] - [ 0.0000036300000000, -0.0000358700000000, -0.0002128500000000 ] - [ 0.0004533900000000, 0.0001681800000000, 0.0002440300000000 ] - [ 0.0002152900000000, -0.0002783400000000, 0.0001175500000000 ] - [ -0.0000402500000000, -0.0001629400000000, 0.0005238100000000 ] - [ 0.0000634200000000, 0.0000386100000000, 0.0002002000000000 ] - [ 0.0020565500000000, 0.0022557600000000, 0.0014679100000000 ] - [ 0.0000122000000000, 0.0003631400000000, 0.0007543600000000 ] - [ 0.0000351200000000, -0.0000037500000000, 0.0001317700000000 ] - [ 0.0000210200000000, 0.0000172800000000, 0.0001245400000000 ] - [ -0.0008336500000000, 0.0003508000000000, 0.0015380400000000 ] - [ 0.0000671000000000, -0.0003217100000000, 0.0009270200000000 ] - [ 0.0000359200000000, -0.0000262600000000, 0.0001420000000000 ] - [ 0.0000390000000000, 0.0000407300000000, 0.0000830500000000 ] - [ 0.0001824300000000, -0.0001966000000000, 0.0001178500000000 ] - [ 0.0002439800000000, -0.0003685800000000, 0.0002127300000000 ] - [ 0.0001978100000000, -0.0003917300000000, 0.0005963800000000 ] - [ 0.0003253900000000, -0.0004499800000000, 0.0002067400000000 ] - [ 0.0158788500000000, 0.0501033000000000, 0.0636205300000000 ] - [ 0.0005058700000000, 0.0004001300000000, 0.0002651700000000 ] - [ 0.0002479500000000, 0.0003840300000000, 0.0002126300000000 ] - [ 0.0002456200000000, 0.0003710200000000, 0.0002128600000000 ] - [ -0.0043257000000000, 0.0017247600000000, 0.0078114800000000 ] - [ 0.0011829800000000, 0.0000830500000000, 0.0001259000000000 ] - [ 0.0002040600000000, 0.0000135700000000, -0.0000189900000000 ] - [ 0.0002127300000000, 0.0000119000000000, -0.0000251000000000 ] - [ -0.0002111800000000, 0.0001154200000000, 0.0001712600000000 ] - [ -0.0001609200000000, -0.0001165700000000, -0.0001207700000000 ] - [ -0.0000857300000000, -0.0000130900000000, 0.0000281500000000 ] - [ -0.0000893200000000, 0.0000172100000000, -0.0000901500000000 ] - [ 0.0021161300000000, -0.0006052900000000, 0.0010386500000000 ] - [ -0.0005705400000000, 0.0006705300000000, 0.0007279800000000 ] - [ 0.0000604400000000, 0.0000073500000000, -0.0000305300000000 ] - [ 0.0000742800000000, 0.0000002100000000, 0.0000075700000000 ] - [ -0.0002851900000000, -0.0004305200000000, 0.0021436700000000 ] - [ -0.0003424000000000, -0.0000133200000000, 0.0001017100000000 ] - [ -0.0001213900000000, -0.0000082100000000, -0.0000257000000000 ] - [ -0.0002634300000000, 0.0000221900000000, 0.0000146600000000 ] - [ -0.0004392100000000, 0.0002096000000000, -0.0001670100000000 ] - [ -0.0004050300000000, 0.0004993700000000, -0.0003645400000000 ] - [ -0.0001859500000000, 0.0003253600000000, -0.0002099600000000 ] - [ -0.0002744300000000, 0.0004054500000000, -0.0001794800000000 ] - [ -0.0010530700000000, 0.0002256700000000, -0.0020531900000000 ] - [ -0.0004083700000000, -0.0005238500000000, -0.0003040700000000 ] - [ -0.0002388100000000, -0.0003723200000000, -0.0002087800000000 ] - [ -0.0002521300000000, -0.0003617500000000, -0.0002148700000000 ] - [ -0.0002987200000000, -0.0003076700000000, 0.0001048200000000 ] - [ -0.0000040500000000, 0.0000647000000000, -0.0001242900000000 ] - [ 0.0000691900000000, 0.0002447000000000, -0.0003497500000000 ] - [ -0.0000638000000000, -0.0000300300000000, -0.0000882600000000 ] - [ -0.0002299500000000, -0.0004827300000000, -0.0000408900000000 ] - [ -0.0002152400000000, 0.0001803700000000, -0.0000774100000000 ] - [ -0.0000328200000000, 0.0000759800000000, -0.0001470200000000 ] - [ -0.0000344900000000, -0.0000072600000000, -0.0001174700000000 ] - [ 0.0000918900000000, 0.0000270700000000, -0.0000340400000000 ] - [ 0.0006295500000000, 0.0003916700000000, 0.0004820800000000 ] - [ -0.0000376400000000, -0.0000244500000000, 0.0002136800000000 ] - [ -0.0001057100000000, 0.0000323300000000, 0.0002668400000000 ] - [ -0.0016265500000000, 0.0013872300000000, -0.0016492600000000 ] - [ 0.0001109500000000, -0.0000282300000000, -0.0004709400000000 ] - [ 0.0000447300000000, 0.0000080900000000, -0.0002290700000000 ] - [ 0.0000702700000000, 0.0000071800000000, -0.0002413500000000 ]- atom: 17 displacement: [ 0.0038840672446515, 0.0000000000000000, -0.0092148804462687 ] forces: - [ 0.0002301600000000, -0.0017592800000000, -0.0002990100000000 ] - [ 0.0001477200000000, 0.0000192300000000, -0.0002680300000000 ] - [ 0.0001681300000000, 0.0000437600000000, -0.0001380900000000 ] - [ 0.0001487200000000, -0.0000467000000000, -0.0001595000000000 ] - [ 0.0007870800000000, 0.0000675400000000, -0.0016725100000000 ] - [ -0.0002332400000000, -0.0000406400000000, 0.0002063300000000 ] - [ -0.0001447400000000, -0.0000092500000000, 0.0001583600000000 ] - [ -0.0001501900000000, 0.0000161800000000, 0.0001627500000000 ] - [ 0.0000173400000000, -0.0000218300000000, -0.0001423600000000 ] - [ -0.0006246100000000, 0.0010621100000000, 0.0002098200000000 ] - [ 0.0000534400000000, 0.0000065500000000, -0.0000217700000000 ] - [ -0.0000351700000000, 0.0002957000000000, 0.0000722600000000 ] - [ 0.0001902900000000, -0.0001137500000000, -0.0014558400000000 ] - [ -0.0027547500000000, -0.0038388200000000, -0.0009395300000000 ] - [ 0.0000089200000000, -0.0000070600000000, 0.0000006500000000 ] - [ -0.0000187700000000, 0.0000279900000000, 0.0000069600000000 ] - [ -0.0005609800000000, 0.0250819200000000, 0.0630053900000000 ] - [ -0.0000203800000000, -0.0001317200000000, -0.0002338400000000 ] - [ -0.0001491000000000, -0.0002990600000000, -0.0002900100000000 ] - [ -0.0001549500000000, -0.0003086300000000, -0.0002946100000000 ] - [ -0.0002139500000000, 0.0002973100000000, 0.0004037500000000 ] - [ -0.0000608300000000, 0.0001820000000000, -0.0002612800000000 ] - [ -0.0002159200000000, 0.0002982500000000, -0.0002240800000000 ] - [ -0.0001539000000000, 0.0003060400000000, -0.0002932900000000 ] - [ 0.0000788800000000, -0.0002203300000000, -0.0001138100000000 ] - [ 0.0000168800000000, 0.0001136500000000, -0.0000430200000000 ] - [ -0.0000576000000000, 0.0000001900000000, -0.0000201500000000 ] - [ 0.0000375300000000, 0.0001100000000000, -0.0000896500000000 ] - [ 0.0156457800000000, 0.0292379800000000, 0.0124434300000000 ] - [ 0.0000756100000000, -0.0001627000000000, -0.0000044400000000 ] - [ 0.0000180400000000, -0.0001053100000000, -0.0000645000000000 ] - [ 0.0000266800000000, -0.0001105800000000, -0.0000737600000000 ] - [ -0.0027579100000000, -0.0005287400000000, -0.0027109100000000 ] - [ -0.0000072100000000, 0.0001671900000000, -0.0001280200000000 ] - [ -0.0000191900000000, 0.0001106300000000, 0.0000648000000000 ] - [ -0.0000228300000000, 0.0001164200000000, 0.0000607800000000 ] - [ -0.0004982400000000, -0.0002181300000000, 0.0002876600000000 ] - [ 0.0000127200000000, -0.0001734700000000, -0.0001549000000000 ] - [ -0.0000164800000000, -0.0001066700000000, 0.0000585100000000 ] - [ -0.0000390300000000, -0.0001125000000000, 0.0000718300000000 ] - [ 0.0002503900000000, -0.0003651100000000, 0.0002980900000000 ] - [ 0.0001471800000000, -0.0002928900000000, 0.0003191700000000 ] - [ 0.0002392100000000, -0.0004207100000000, 0.0002931300000000 ] - [ 0.0001296000000000, -0.0002447600000000, 0.0003112400000000 ] - [ 0.0007435900000000, 0.0020385600000000, -0.0004149100000000 ] - [ 0.0001208500000000, 0.0002388300000000, 0.0003439700000000 ] - [ 0.0001584800000000, 0.0003038700000000, 0.0002943100000000 ] - [ 0.0001499700000000, 0.0003100600000000, 0.0002903300000000 ] - [ 0.0004850000000000, 0.0071330700000000, 0.0058671200000000 ] - [ 0.0021666500000000, 0.0001414800000000, 0.0025480200000000 ] - [ -0.0000086700000000, -0.0000215100000000, -0.0001946400000000 ] - [ -0.0000319900000000, 0.0000286200000000, -0.0002739800000000 ] - [ -0.0004032400000000, -0.0001381200000000, 0.0002475200000000 ] - [ -0.0001816200000000, 0.0002810800000000, 0.0003796500000000 ] - [ 0.0000586500000000, 0.0001625500000000, -0.0000370200000000 ] - [ -0.0000302700000000, -0.0000367900000000, 0.0002890500000000 ] - [ -0.0019812400000000, -0.0022187500000000, -0.0011689800000000 ] - [ 0.0000591000000000, -0.0003764900000000, -0.0005087900000000 ] - [ 0.0000230800000000, 0.0000088600000000, 0.0001224900000000 ] - [ 0.0000376900000000, -0.0000165300000000, 0.0001274300000000 ] - [ 0.0008871300000000, -0.0003454400000000, -0.0012669900000000 ] - [ -0.0000088700000000, 0.0003172700000000, -0.0006791800000000 ] - [ 0.0000216400000000, 0.0000247000000000, 0.0001098100000000 ] - [ 0.0000230000000000, -0.0000366100000000, 0.0001671500000000 ] - [ 0.0003082000000000, -0.0005279900000000, 0.0003039100000000 ] - [ 0.0002453300000000, -0.0003689800000000, 0.0002026300000000 ] - [ 0.0002991300000000, -0.0003597500000000, -0.0001717300000000 ] - [ 0.0001645900000000, -0.0002893600000000, 0.0002063500000000 ] - [ -0.0162431100000000, -0.0516753900000000, -0.0646275300000000 ] - [ -0.0000137600000000, 0.0003419200000000, 0.0001599900000000 ] - [ 0.0002466300000000, 0.0003549200000000, 0.0002028600000000 ] - [ 0.0002428700000000, 0.0003759100000000, 0.0002183400000000 ] - [ 0.0046862300000000, -0.0018308900000000, -0.0078819700000000 ] - [ -0.0007449900000000, -0.0000886700000000, -0.0001707900000000 ] - [ 0.0002329400000000, -0.0000096500000000, -0.0000225400000000 ] - [ 0.0002236400000000, -0.0000104500000000, -0.0000143400000000 ] - [ 0.0000681800000000, -0.0001135900000000, -0.0001682400000000 ] - [ 0.0000186300000000, 0.0001106000000000, 0.0001231700000000 ] - [ -0.0000566800000000, 0.0000118700000000, -0.0000221000000000 ] - [ -0.0000463600000000, -0.0000181500000000, 0.0001015900000000 ] - [ -0.0019862400000000, 0.0006039900000000, -0.0010715400000000 ] - [ 0.0006710600000000, -0.0006564200000000, -0.0007263500000000 ] - [ 0.0000802300000000, -0.0000047400000000, 0.0000212900000000 ] - [ 0.0000603500000000, 0.0000007800000000, -0.0000198500000000 ] - [ -0.0001709000000000, 0.0003953500000000, -0.0020835700000000 ] - [ -0.0001007800000000, 0.0000142300000000, -0.0000617100000000 ] - [ -0.0003123400000000, 0.0000059000000000, 0.0000633900000000 ] - [ -0.0001779300000000, -0.0000214800000000, 0.0000242300000000 ] - [ -0.0000436400000000, 0.0005337700000000, -0.0002703900000000 ] - [ -0.0000881800000000, 0.0002376000000000, -0.0000502100000000 ] - [ -0.0003014900000000, 0.0004141300000000, -0.0002132100000000 ] - [ -0.0002178700000000, 0.0003412500000000, -0.0002443700000000 ] - [ 0.0005892600000000, -0.0009703000000000, 0.0016414600000000 ] - [ -0.0000857000000000, -0.0002223700000000, -0.0001196200000000 ] - [ -0.0002529800000000, -0.0003655900000000, -0.0002081100000000 ] - [ -0.0002397900000000, -0.0003772900000000, -0.0002011200000000 ] - [ 0.0002311100000000, 0.0002997200000000, -0.0003482100000000 ] - [ -0.0000572200000000, -0.0000617000000000, -0.0001312000000000 ] - [ -0.0001281600000000, -0.0002420300000000, 0.0000983100000000 ] - [ 0.0000026400000000, 0.0000287300000000, -0.0001634200000000 ] - [ 0.0001663700000000, 0.0004589800000000, -0.0002309400000000 ] - [ 0.0001569800000000, -0.0001870900000000, -0.0001807700000000 ] - [ -0.0000236300000000, -0.0000751200000000, -0.0001038000000000 ] - [ -0.0000275600000000, 0.0000050800000000, -0.0001369900000000 ] - [ -0.0002062100000000, -0.0000341700000000, 0.0005154400000000 ] - [ -0.0007324800000000, -0.0003798400000000, 0.0000183000000000 ] - [ -0.0000800700000000, 0.0000227400000000, 0.0002659300000000 ] - [ -0.0000129600000000, -0.0000343800000000, 0.0002137800000000 ] - [ 0.0017155200000000, -0.0013756100000000, 0.0011787500000000 ] - [ 0.0000095600000000, 0.0000325600000000, -0.0000088900000000 ] - [ 0.0000748600000000, -0.0000055100000000, -0.0002482600000000 ] - [ 0.0000474900000000, -0.0000042700000000, -0.0002383300000000 ]- atom: 25 displacement: [ 0.0099999643502973, 0.0000000000000000, -0.0000267019247058 ] forces: - [ 0.0026568700000000, 0.0013593900000000, -0.0025837100000000 ] - [ 0.0012381200000000, -0.0003292500000000, 0.0005328800000000 ] - [ 0.0001266800000000, -0.0001771100000000, -0.0001788500000000 ] - [ 0.0002125200000000, 0.0000178100000000, -0.0001470100000000 ] - [ -0.0002255000000000, -0.0003020700000000, 0.0000639800000000 ] - [ -0.0000392500000000, -0.0000056200000000, 0.0002101900000000 ] - [ -0.0004533800000000, 0.0001002200000000, -0.0003643300000000 ] - [ 0.0001276200000000, 0.0000094800000000, 0.0004202400000000 ] - [ 0.0000296500000000, -0.0001438200000000, 0.0000067600000000 ] - [ -0.0000909300000000, -0.0001922700000000, 0.0000134100000000 ] - [ 0.0006360100000000, 0.0002742100000000, 0.0006266400000000 ] - [ -0.0034876300000000, 0.0023450900000000, 0.0009238600000000 ] - [ -0.0001633200000000, 0.0002656300000000, -0.0001006100000000 ] - [ -0.0001375100000000, -0.0005602900000000, -0.0005409100000000 ] - [ 0.0003345000000000, -0.0002854600000000, 0.0000289600000000 ] - [ -0.0005660700000000, -0.0003864800000000, 0.0000452100000000 ] - [ 0.0001378400000000, -0.0002478100000000, -0.0002356900000000 ] - [ -0.0000515000000000, -0.0003069400000000, -0.0002473400000000 ] - [ -0.0004726300000000, -0.0008028400000000, -0.0003434000000000 ] - [ 0.0000908300000000, -0.0001316000000000, -0.0002111100000000 ] - [ -0.0001807900000000, 0.0002972500000000, -0.0003033200000000 ] - [ -0.0000703200000000, 0.0002149600000000, -0.0002620900000000 ] - [ 0.0085653100000000, -0.0052449700000000, -0.0134274400000000 ] - [ 0.0001555000000000, 0.0002516100000000, -0.0002215600000000 ] - [ -0.1132867400000000, 0.0830425500000000, 0.1300521600000000 ] - [ 0.0002317200000000, 0.0001071200000000, -0.0001374900000000 ] - [ 0.0000107900000000, 0.0000435800000000, -0.0000964800000000 ] - [ 0.0000522700000000, 0.0000739700000000, -0.0000941100000000 ] - [ -0.0022696500000000, -0.0003461900000000, 0.0013194200000000 ] - [ 0.0002074300000000, -0.0000265600000000, -0.0001606800000000 ] - [ -0.0001052900000000, -0.0001365100000000, 0.0000105600000000 ] - [ 0.0000730900000000, -0.0001540300000000, -0.0000673900000000 ] - [ -0.0001321900000000, 0.0001539500000000, 0.0003650900000000 ] - [ 0.0000504400000000, -0.0000445800000000, 0.0001203300000000 ] - [ -0.0001325300000000, -0.0001823900000000, 0.0003333100000000 ] - [ 0.0000506100000000, 0.0002321200000000, -0.0001311700000000 ] - [ -0.0000525900000000, -0.0001492800000000, 0.0000941100000000 ] - [ 0.0000038100000000, -0.0001822700000000, 0.0000223900000000 ] - [ 0.0008120500000000, -0.0014289800000000, 0.0010098500000000 ] - [ 0.0001426700000000, 0.0000014500000000, -0.0000616600000000 ] - [ -0.0021879800000000, 0.0016692900000000, 0.0022406100000000 ] - [ 0.0005094300000000, -0.0003869700000000, 0.0004288400000000 ] - [ 0.0001678900000000, -0.0003758200000000, 0.0002989100000000 ] - [ 0.0002090300000000, -0.0003816500000000, 0.0003191100000000 ] - [ -0.0016668100000000, -0.0011788700000000, 0.0000367800000000 ] - [ 0.0005373400000000, 0.0004772700000000, 0.0004201800000000 ] - [ 0.0000248300000000, 0.0001561900000000, 0.0002339400000000 ] - [ 0.0002010300000000, 0.0003093900000000, 0.0003330600000000 ] - [ -0.0000290200000000, 0.0001383900000000, -0.0001934800000000 ] - [ 0.0001133900000000, -0.0005645100000000, -0.0002791800000000 ] - [ 0.0021287400000000, -0.0003552500000000, -0.0009992700000000 ] - [ 0.0013191900000000, 0.0028121300000000, -0.0003249600000000 ] - [ 0.0070694700000000, -0.0008713200000000, -0.0083617600000000 ] - [ 0.0022425100000000, 0.0003257900000000, 0.0019507300000000 ] - [ -0.0002434300000000, -0.0002651900000000, 0.0001016800000000 ] - [ 0.0002345200000000, -0.0002417900000000, 0.0003356900000000 ] - [ -0.0000103000000000, -0.0001540700000000, 0.0002032000000000 ] - [ 0.0000034900000000, 0.0003671700000000, 0.0001649600000000 ] - [ -0.0004082700000000, 0.0004482700000000, 0.0005126400000000 ] - [ 0.0000982800000000, -0.0009035600000000, -0.0002875900000000 ] - [ 0.0000484600000000, -0.0000089900000000, 0.0001258500000000 ] - [ 0.0000245900000000, 0.0002605600000000, 0.0000312000000000 ] - [ -0.0000809900000000, -0.0000812900000000, 0.0002548400000000 ] - [ -0.0003175500000000, -0.0016451500000000, -0.0002647800000000 ] - [ 0.1009463200000000, -0.0831726400000000, -0.1222150200000000 ] - [ -0.0002272000000000, -0.0004072200000000, 0.0000688600000000 ] - [ 0.0002968000000000, -0.0002802900000000, 0.0002511800000000 ] - [ 0.0001662600000000, -0.0002818700000000, 0.0001939100000000 ] - [ 0.0011409300000000, -0.0006433600000000, 0.0000589000000000 ] - [ -0.0000077900000000, 0.0003510700000000, 0.0001432900000000 ] - [ 0.0005797200000000, 0.0006737600000000, 0.0001976900000000 ] - [ 0.0000093600000000, 0.0003374800000000, 0.0001368200000000 ] - [ 0.0002186200000000, -0.0000399300000000, -0.0001516100000000 ] - [ 0.0000805200000000, 0.0001489900000000, -0.0000299800000000 ] - [ -0.0012311500000000, 0.0010537600000000, 0.0003677900000000 ] - [ -0.0004196200000000, -0.0003168900000000, 0.0002258900000000 ] - [ -0.0016798100000000, -0.0004841100000000, -0.0013320500000000 ] - [ -0.0010597100000000, 0.0005194100000000, 0.0016706100000000 ] - [ -0.0001633400000000, 0.0000988400000000, -0.0000790700000000 ] - [ 0.0000315800000000, 0.0000349400000000, 0.0001240100000000 ] - [ 0.0000830300000000, 0.0001725500000000, -0.0000793800000000 ] - [ 0.0000267100000000, -0.0000165700000000, -0.0000243500000000 ] - [ -0.0000293300000000, -0.0010649600000000, -0.0001250600000000 ] - [ -0.0006451900000000, 0.0000457600000000, -0.0001914600000000 ] - [ 0.0027862100000000, 0.0044478500000000, 0.0071864500000000 ] - [ -0.0014283700000000, -0.0000650100000000, -0.0000288500000000 ] - [ -0.0000811600000000, 0.0001662000000000, 0.0000243000000000 ] - [ -0.0003428300000000, 0.0000763300000000, 0.0000279100000000 ] - [ -0.0002204100000000, 0.0004831500000000, -0.0002121500000000 ] - [ -0.0002935500000000, 0.0004811600000000, -0.0002096200000000 ] - [ 0.0003828800000000, -0.0002314900000000, -0.0014490800000000 ] - [ -0.0004721800000000, 0.0002153700000000, -0.0001924500000000 ] - [ 0.0007995100000000, 0.0005900600000000, 0.0000016700000000 ] - [ -0.0006178200000000, -0.0002545900000000, -0.0003306100000000 ] - [ -0.0001081700000000, -0.0000752600000000, -0.0003005600000000 ] - [ -0.0002454600000000, -0.0003919900000000, -0.0001296300000000 ] - [ -0.0008649300000000, -0.0016605200000000, 0.0025586800000000 ] - [ -0.0005488300000000, 0.0000456000000000, -0.0005892100000000 ] - [ 0.0000389100000000, 0.0001652300000000, -0.0001506900000000 ] - [ -0.0000668900000000, 0.0001252600000000, -0.0001944100000000 ] - [ -0.0010351500000000, 0.0008606600000000, 0.0014299400000000 ] - [ -0.0003447600000000, -0.0005198100000000, -0.0008019100000000 ] - [ 0.0000072000000000, 0.0002060900000000, 0.0000579400000000 ] - [ -0.0001324400000000, 0.0001250400000000, -0.0001302900000000 ] - [ -0.0000566500000000, -0.0003573900000000, 0.0003692100000000 ] - [ 0.0002365900000000, 0.0000964800000000, -0.0006215500000000 ] - [ -0.0001111200000000, 0.0001599300000000, 0.0002398600000000 ] - [ 0.0000174100000000, 0.0000401700000000, 0.0002221600000000 ] - [ 0.0000671400000000, 0.0001782300000000, -0.0001048400000000 ] - [ 0.0000808700000000, 0.0000223100000000, -0.0002311200000000 ] - [ 0.0006510100000000, 0.0016598600000000, 0.0011669600000000 ] - [ -0.0002300500000000, 0.0001093200000000, -0.0003832800000000 ]- atom: 25 displacement: [ -0.0099999643502973, 0.0000000000000000, 0.0000267019247058 ] forces: - [ -0.0023732800000000, -0.0013764800000000, 0.0022982400000000 ] - [ -0.0009292700000000, 0.0003245600000000, -0.0008504700000000 ] - [ 0.0001790100000000, 0.0001754200000000, -0.0001449200000000 ] - [ 0.0000928100000000, -0.0000187600000000, -0.0001755800000000 ] - [ -0.0000777200000000, 0.0003031700000000, 0.0002584800000000 ] - [ -0.0002667000000000, 0.0000053400000000, 0.0001125000000000 ] - [ 0.0001500200000000, -0.0001061500000000, 0.0006854800000000 ] - [ -0.0004301400000000, -0.0000079100000000, -0.0000954900000000 ] - [ -0.0000290300000000, 0.0001426500000000, -0.0000060800000000 ] - [ 0.0000899200000000, 0.0001909200000000, -0.0000144300000000 ] - [ -0.0006312900000000, -0.0002681500000000, -0.0006272900000000 ] - [ 0.0034465400000000, -0.0023672900000000, -0.0009721000000000 ] - [ 0.0001651600000000, -0.0002693700000000, 0.0000971400000000 ] - [ 0.0001323100000000, 0.0005663800000000, 0.0005365700000000 ] - [ -0.0003330900000000, 0.0002848000000000, -0.0000288300000000 ] - [ 0.0005632200000000, 0.0003818900000000, -0.0000464800000000 ] - [ -0.0004413100000000, -0.0003673000000000, -0.0003505700000000 ] - [ -0.0002554100000000, -0.0003110100000000, -0.0003433300000000 ] - [ 0.0001639100000000, 0.0001799100000000, -0.0002457700000000 ] - [ -0.0003961400000000, -0.0004868800000000, -0.0003806800000000 ] - [ -0.0001261500000000, 0.0003201200000000, -0.0002861700000000 ] - [ -0.0002371800000000, 0.0004023500000000, -0.0003265700000000 ] - [ -0.0087705300000000, 0.0061599300000000, 0.0130600100000000 ] - [ -0.0004610600000000, 0.0003655900000000, -0.0003674400000000 ] - [ 0.1122717000000000, -0.0853805200000000, -0.1344554000000000 ] - [ -0.0001841900000000, 0.0001140400000000, 0.0000032500000000 ] - [ 0.0000365500000000, 0.0001771500000000, -0.0000397800000000 ] - [ -0.0000051800000000, 0.0001463900000000, -0.0000402700000000 ] - [ 0.0023212900000000, 0.0001591100000000, -0.0014482100000000 ] - [ -0.0001587200000000, -0.0001953300000000, 0.0000241800000000 ] - [ 0.0001509900000000, -0.0000845200000000, -0.0001453600000000 ] - [ -0.0000212200000000, -0.0000672500000000, -0.0000719700000000 ] - [ 0.0000854000000000, 0.0000647800000000, -0.0002266200000000 ] - [ -0.0000996800000000, 0.0002649800000000, 0.0000169800000000 ] - [ 0.0000851300000000, 0.0003996000000000, -0.0001949100000000 ] - [ -0.0000984700000000, -0.0000113900000000, 0.0002662100000000 ] - [ 0.0000033500000000, -0.0000713100000000, 0.0000443400000000 ] - [ -0.0000509800000000, -0.0000373200000000, 0.0001125700000000 ] - [ -0.0008528900000000, 0.0012217600000000, -0.0008758800000000 ] - [ -0.0001920700000000, -0.0002220400000000, 0.0001982900000000 ] - [ 0.0025278500000000, -0.0022795400000000, -0.0016364100000000 ] - [ -0.0002031100000000, -0.0002294900000000, 0.0001610200000000 ] - [ 0.0001386300000000, -0.0002413600000000, 0.0002916300000000 ] - [ 0.0000983600000000, -0.0002346000000000, 0.0002696000000000 ] - [ 0.0019720400000000, 0.0017869100000000, 0.0005509800000000 ] - [ -0.0002314900000000, 0.0001379800000000, 0.0001694200000000 ] - [ 0.0002812500000000, 0.0004585100000000, 0.0003542300000000 ] - [ 0.0001062700000000, 0.0003068400000000, 0.0002566400000000 ] - [ 0.0000109200000000, -0.0001405800000000, -0.0003016800000000 ] - [ -0.0001440800000000, 0.0005667100000000, -0.0002176900000000 ] - [ -0.0021329700000000, 0.0003544300000000, 0.0005079600000000 ] - [ -0.0013616300000000, -0.0027922900000000, -0.0001992900000000 ] - [ -0.0070745000000000, 0.0008625700000000, 0.0087732800000000 ] - [ -0.0022347200000000, -0.0003229400000000, -0.0014768600000000 ] - [ 0.0002614700000000, 0.0002647500000000, 0.0003892500000000 ] - [ -0.0002027300000000, 0.0002406300000000, 0.0001605900000000 ] - [ 0.0000680600000000, 0.0001531900000000, 0.0000456500000000 ] - [ 0.0000605400000000, -0.0003688500000000, 0.0000826000000000 ] - [ 0.0004657600000000, -0.0004463700000000, -0.0002636300000000 ] - [ -0.0000354400000000, 0.0008967900000000, 0.0005390300000000 ] - [ 0.0000118400000000, 0.0000116300000000, 0.0001215400000000 ] - [ 0.0000377500000000, -0.0002602900000000, 0.0002158000000000 ] - [ 0.0001312600000000, 0.0000783300000000, -0.0000115000000000 ] - [ 0.0003851600000000, 0.0016346500000000, 0.0005162900000000 ] - [ -0.0995895700000000, 0.0846593700000000, 0.1266611400000000 ] - [ 0.0007143000000000, -0.0003362200000000, 0.0003513100000000 ] - [ 0.0001942600000000, -0.0004652100000000, 0.0001739000000000 ] - [ 0.0003238900000000, -0.0004607400000000, 0.0002240300000000 ] - [ -0.0006600000000000, 0.0013859600000000, 0.0003612900000000 ] - [ 0.0004976200000000, 0.0003963200000000, 0.0002824100000000 ] - [ -0.0000850800000000, 0.0000719800000000, 0.0002225200000000 ] - [ 0.0004789100000000, 0.0004122500000000, 0.0002953300000000 ] - [ 0.0002165400000000, 0.0000390700000000, 0.0001090300000000 ] - [ 0.0003592500000000, -0.0001512500000000, -0.0000123600000000 ] - [ 0.0016469300000000, -0.0010443100000000, -0.0004227100000000 ] - [ 0.0008545600000000, 0.0003131600000000, -0.0002620200000000 ] - [ 0.0015633000000000, 0.0004886300000000, 0.0013646200000000 ] - [ 0.0009345600000000, -0.0005139900000000, -0.0016218900000000 ] - [ 0.0000224600000000, -0.0000982700000000, 0.0000913100000000 ] - [ -0.0001645300000000, -0.0000355100000000, -0.0001042300000000 ] - [ 0.0000571000000000, -0.0001737800000000, 0.0000662200000000 ] - [ 0.0001046000000000, 0.0000171500000000, 0.0000055100000000 ] - [ 0.0001882300000000, 0.0010713900000000, 0.0001173500000000 ] - [ 0.0007721800000000, -0.0000464700000000, 0.0001692200000000 ] - [ -0.0031222200000000, -0.0044068300000000, -0.0070756000000000 ] - [ 0.0010013700000000, 0.0000660400000000, 0.0000721000000000 ] - [ -0.0003513300000000, -0.0001667800000000, 0.0000168600000000 ] - [ -0.0000951700000000, -0.0000745100000000, 0.0000127500000000 ] - [ -0.0002699800000000, 0.0002632600000000, -0.0002169300000000 ] - [ -0.0001971100000000, 0.0002590100000000, -0.0002091800000000 ] - [ -0.0008899200000000, 0.0009697100000000, 0.0010177200000000 ] - [ -0.0000170600000000, 0.0005307600000000, -0.0002339600000000 ] - [ -0.0012900900000000, -0.0013287100000000, -0.0004244900000000 ] - [ 0.0001284200000000, -0.0004905900000000, -0.0000943200000000 ] - [ -0.0003834700000000, -0.0006640800000000, -0.0001222800000000 ] - [ -0.0002452700000000, -0.0003504200000000, -0.0002896000000000 ] - [ 0.0008121200000000, 0.0016521200000000, -0.0027855900000000 ] - [ 0.0004880700000000, -0.0000510800000000, 0.0003473600000000 ] - [ -0.0000997400000000, -0.0001676300000000, -0.0000947000000000 ] - [ 0.0000045100000000, -0.0001284200000000, -0.0000515800000000 ] - [ 0.0009926700000000, -0.0008722300000000, -0.0016847900000000 ] - [ 0.0002849100000000, 0.0005239900000000, 0.0005601600000000 ] - [ -0.0000651300000000, -0.0002015500000000, -0.0003029000000000 ] - [ 0.0000685000000000, -0.0001228000000000, -0.0001178900000000 ] - [ -0.0000621900000000, 0.0003541100000000, 0.0001087400000000 ] - [ -0.0003435700000000, -0.0000996900000000, 0.0011057000000000 ] - [ -0.0000081700000000, -0.0001605700000000, 0.0002389700000000 ] - [ -0.0001383800000000, -0.0000411300000000, 0.0002573200000000 ] - [ 0.0000499700000000, -0.0001788500000000, -0.0003726600000000 ] - [ 0.0000372400000000, -0.0000194400000000, -0.0002480000000000 ] - [ -0.0005184700000000, -0.0016548800000000, -0.0016416900000000 ] - [ 0.0003478500000000, -0.0001077800000000, -0.0000956500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010735500000000, -0.0019809600000000, -0.0008213200000000 ] - [ -0.0002236800000000, -0.0007912300000000, -0.0005939400000000 ] - [ 0.0001148300000000, 0.0005259900000000, -0.0001624700000000 ] - [ 0.0001982000000000, 0.0005470400000000, -0.0001475100000000 ] - [ -0.0001094700000000, 0.0007680300000000, 0.0002234900000000 ] - [ -0.0002189200000000, 0.0002083500000000, 0.0001445700000000 ] - [ -0.0000385700000000, 0.0001308100000000, -0.0003621600000000 ] - [ -0.0000555600000000, -0.0001086300000000, 0.0002999600000000 ] - [ 0.0002048900000000, 0.0007455800000000, -0.0000738900000000 ] - [ 0.0000286200000000, 0.0010567100000000, -0.0001727000000000 ] - [ -0.0005410700000000, -0.0011414900000000, -0.0000165500000000 ] - [ 0.0019481000000000, -0.0014451800000000, 0.0057979900000000 ] - [ 0.0005797100000000, -0.0002960800000000, 0.0004539300000000 ] - [ -0.0015310900000000, 0.0004266900000000, -0.0007912000000000 ] - [ -0.0002522500000000, 0.0005383000000000, 0.0000921000000000 ] - [ -0.0001501800000000, 0.0009043000000000, 0.0004333100000000 ] - [ 0.0007204000000000, 0.0008107200000000, 0.0004258600000000 ] - [ -0.0002565100000000, -0.0003228400000000, -0.0003411300000000 ] - [ -0.0001546600000000, 0.0001967800000000, -0.0001724400000000 ] - [ 0.0000942200000000, 0.0000257100000000, -0.0001899400000000 ] - [ -0.0003077800000000, 0.0007493700000000, -0.0003532900000000 ] - [ -0.0003125300000000, 0.0006125900000000, -0.0003617600000000 ] - [ -0.0158841200000000, 0.0139017300000000, 0.0251128300000000 ] - [ 0.0001900700000000, -0.0002437900000000, -0.0002062700000000 ] - [ 0.0849790900000000, -0.0982124800000000, -0.1061182600000000 ] - [ 0.0000203700000000, -0.0002514300000000, -0.0003264200000000 ] - [ -0.0000427600000000, 0.0004255400000000, 0.0001170000000000 ] - [ -0.0000122600000000, 0.0003445500000000, 0.0000716800000000 ] - [ 0.0002718600000000, 0.0054087800000000, -0.0008239700000000 ] - [ -0.0000594200000000, -0.0002815000000000, 0.0000049700000000 ] - [ 0.0000478500000000, 0.0002829100000000, -0.0002867100000000 ] - [ 0.0000687300000000, 0.0001194600000000, -0.0002200400000000 ] - [ 0.0002658600000000, 0.0004214000000000, -0.0001394400000000 ] - [ -0.0001452500000000, 0.0002948400000000, -0.0000317400000000 ] - [ -0.0000706100000000, 0.0004196200000000, -0.0002408700000000 ] - [ 0.0001301700000000, 0.0002936400000000, -0.0001764200000000 ] - [ -0.0000625200000000, 0.0002127200000000, 0.0002736600000000 ] - [ -0.0000953000000000, 0.0001232200000000, 0.0002029100000000 ] - [ -0.0013556400000000, 0.0002116100000000, -0.0010773700000000 ] - [ 0.0000868100000000, -0.0005513000000000, -0.0003041500000000 ] - [ 0.0019771000000000, -0.0051173900000000, 0.0003943400000000 ] - [ 0.0001712400000000, -0.0008245200000000, 0.0003637900000000 ] - [ -0.0000347700000000, 0.0000823500000000, 0.0002157000000000 ] - [ 0.0000278100000000, 0.0000101300000000, 0.0002473500000000 ] - [ 0.0019121000000000, 0.0022165400000000, 0.0011532900000000 ] - [ -0.0001576300000000, 0.0000707400000000, 0.0002308900000000 ] - [ 0.0002658300000000, 0.0006791700000000, 0.0003369700000000 ] - [ 0.0002864100000000, 0.0006106800000000, 0.0003529100000000 ] - [ 0.0010435300000000, 0.0009316500000000, -0.0004504000000000 ] - [ -0.0009126200000000, 0.0013830100000000, -0.0005503600000000 ] - [ -0.0019171800000000, 0.0005674100000000, 0.0000801900000000 ] - [ 0.0046873300000000, 0.0018720900000000, 0.0019934200000000 ] - [ -0.0165620400000000, -0.0062656500000000, 0.0071894900000000 ] - [ 0.0003280000000000, -0.0014426200000000, 0.0008563100000000 ] - [ -0.0000026400000000, 0.0015312900000000, 0.0001671800000000 ] - [ 0.0000033600000000, 0.0011100100000000, 0.0002132100000000 ] - [ -0.0003056100000000, -0.0003453400000000, -0.0000815900000000 ] - [ 0.0005066700000000, -0.0006361200000000, 0.0000745800000000 ] - [ 0.0004428200000000, -0.0005431200000000, -0.0002804600000000 ] - [ -0.0003708200000000, -0.0009405800000000, -0.0008173600000000 ] - [ -0.0002042600000000, -0.0005986800000000, 0.0004080100000000 ] - [ 0.0001126400000000, -0.0007250300000000, 0.0004528500000000 ] - [ 0.0010428000000000, -0.0001729400000000, 0.0000101700000000 ] - [ -0.0018137000000000, -0.0004054500000000, -0.0005995900000000 ] - [ -0.0725316000000000, 0.0843729400000000, 0.0871983700000000 ] - [ 0.0001476200000000, 0.0003760100000000, 0.0003275900000000 ] - [ 0.0003392100000000, -0.0009684600000000, 0.0001433200000000 ] - [ 0.0003145500000000, -0.0008132200000000, 0.0001718500000000 ] - [ -0.0006532200000000, -0.0017529500000000, 0.0008394200000000 ] - [ 0.0003677100000000, 0.0005492500000000, 0.0002278600000000 ] - [ 0.0002675300000000, -0.0002749400000000, 0.0002233400000000 ] - [ 0.0000982600000000, -0.0000637900000000, 0.0002193500000000 ] - [ -0.0005676000000000, -0.0009525100000000, 0.0000181400000000 ] - [ 0.0006661000000000, -0.0003599300000000, -0.0000461500000000 ] - [ 0.0014405100000000, -0.0005750900000000, -0.0007019400000000 ] - [ -0.0016277600000000, 0.0000764400000000, 0.0002574100000000 ] - [ -0.0005170900000000, 0.0006153000000000, -0.0002114900000000 ] - [ 0.0030624800000000, 0.0011333400000000, 0.0000165000000000 ] - [ -0.0000528600000000, -0.0003474300000000, 0.0000221800000000 ] - [ -0.0000692400000000, -0.0004254600000000, 0.0000465400000000 ] - [ 0.0004958400000000, -0.0005480900000000, 0.0002511400000000 ] - [ -0.0002663200000000, -0.0001889200000000, -0.0001574200000000 ] - [ -0.0027044700000000, -0.0017978600000000, -0.0008271600000000 ] - [ 0.0007165100000000, -0.0000114500000000, 0.0003608500000000 ] - [ 0.0081491700000000, 0.0019121800000000, -0.0096352900000000 ] - [ -0.0003385100000000, 0.0005913500000000, -0.0000167600000000 ] - [ -0.0001953000000000, -0.0006635600000000, 0.0000629600000000 ] - [ -0.0002211800000000, -0.0004954900000000, 0.0000315700000000 ] - [ -0.0001788400000000, -0.0001984200000000, -0.0003068600000000 ] - [ -0.0001393000000000, -0.0000844900000000, -0.0002318700000000 ] - [ -0.0001727900000000, 0.0027320100000000, 0.0009901300000000 ] - [ -0.0002224000000000, 0.0011339700000000, -0.0002905400000000 ] - [ -0.0013998100000000, -0.0015695300000000, -0.0007418800000000 ] - [ 0.0002240200000000, -0.0004313000000000, -0.0000523900000000 ] - [ -0.0001859100000000, -0.0008432300000000, 0.0000055200000000 ] - [ -0.0003882500000000, -0.0007029600000000, -0.0001908000000000 ] - [ 0.0027206900000000, 0.0048533300000000, -0.0050285800000000 ] - [ 0.0000735600000000, 0.0009204300000000, -0.0005999200000000 ] - [ -0.0000929100000000, -0.0008341700000000, 0.0002011600000000 ] - [ -0.0000909000000000, -0.0006013100000000, 0.0001110800000000 ] - [ 0.0036444200000000, -0.0012695100000000, -0.0027444000000000 ] - [ -0.0001916400000000, 0.0005876600000000, 0.0000223900000000 ] - [ 0.0000262300000000, -0.0008001500000000, -0.0003720500000000 ] - [ 0.0000177000000000, -0.0005585900000000, -0.0003443000000000 ] - [ -0.0002733100000000, 0.0008359600000000, -0.0000977700000000 ] - [ 0.0002009600000000, 0.0016829100000000, 0.0005337800000000 ] - [ -0.0000489900000000, -0.0005146500000000, 0.0002420200000000 ] - [ -0.0000570500000000, -0.0006015100000000, 0.0002053500000000 ] - [ 0.0002286000000000, -0.0008863000000000, -0.0000825600000000 ] - [ -0.0000866300000000, -0.0002722900000000, -0.0002861900000000 ] - [ 0.0002383200000000, -0.0001541900000000, -0.0005748200000000 ] - [ 0.0001643600000000, 0.0000609700000000, -0.0002918900000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007589300000000, 0.0020155000000000, 0.0004831400000000 ] - [ 0.0005254300000000, 0.0007970800000000, 0.0002752500000000 ] - [ 0.0001900000000000, -0.0005309000000000, -0.0001603200000000 ] - [ 0.0001073600000000, -0.0005504900000000, -0.0001744600000000 ] - [ -0.0001972500000000, -0.0007726500000000, 0.0000978300000000 ] - [ -0.0000860000000000, -0.0002068400000000, 0.0001790200000000 ] - [ -0.0002619400000000, -0.0001316900000000, 0.0006683600000000 ] - [ -0.0002470000000000, 0.0001071800000000, 0.0000237800000000 ] - [ -0.0002059700000000, -0.0007489700000000, 0.0000746800000000 ] - [ -0.0000282500000000, -0.0010645300000000, 0.0001728200000000 ] - [ 0.0005459600000000, 0.0011487700000000, 0.0000119300000000 ] - [ -0.0019946100000000, 0.0014416600000000, -0.0058831400000000 ] - [ -0.0005857300000000, 0.0002999800000000, -0.0004576700000000 ] - [ 0.0015512800000000, -0.0004207000000000, 0.0008006800000000 ] - [ 0.0002546600000000, -0.0005436600000000, -0.0000942400000000 ] - [ 0.0001455400000000, -0.0009179500000000, -0.0004331800000000 ] - [ -0.0010383000000000, -0.0014413100000000, -0.0010271100000000 ] - [ -0.0000480000000000, -0.0002913500000000, -0.0002477100000000 ] - [ -0.0001586800000000, -0.0008207100000000, -0.0004153500000000 ] - [ -0.0003985300000000, -0.0006431000000000, -0.0004005300000000 ] - [ 0.0000012100000000, -0.0001351600000000, -0.0002356900000000 ] - [ 0.0000061100000000, 0.0000033000000000, -0.0002261500000000 ] - [ 0.0149747800000000, -0.0130898600000000, -0.0253467600000000 ] - [ -0.0004945500000000, 0.0008573400000000, -0.0003808100000000 ] - [ -0.0828716600000000, 0.0997838600000000, 0.1030850700000000 ] - [ 0.0000286300000000, 0.0004729000000000, 0.0001919200000000 ] - [ 0.0000899000000000, -0.0002061000000000, -0.0002532200000000 ] - [ 0.0000593300000000, -0.0001251400000000, -0.0002063100000000 ] - [ -0.0002293800000000, -0.0057295600000000, 0.0007026400000000 ] - [ 0.0001091800000000, 0.0000624500000000, -0.0001427800000000 ] - [ -0.0000033400000000, -0.0005041300000000, 0.0001533200000000 ] - [ -0.0000180300000000, -0.0003424200000000, 0.0000832100000000 ] - [ -0.0003158400000000, -0.0002025900000000, 0.0002749100000000 ] - [ 0.0000986200000000, -0.0000738800000000, 0.0001676600000000 ] - [ 0.0000205500000000, -0.0002033400000000, 0.0003810300000000 ] - [ -0.0001768600000000, -0.0000737900000000, 0.0003102600000000 ] - [ 0.0000141800000000, -0.0004350300000000, -0.0001382800000000 ] - [ 0.0000490100000000, -0.0003435800000000, -0.0000687900000000 ] - [ 0.0013016800000000, -0.0004421000000000, 0.0012210200000000 ] - [ -0.0001336100000000, 0.0003293000000000, 0.0004384100000000 ] - [ -0.0016835700000000, 0.0045158800000000, 0.0002278800000000 ] - [ 0.0001368400000000, 0.0002082500000000, 0.0002260600000000 ] - [ 0.0003412400000000, -0.0007000200000000, 0.0003740900000000 ] - [ 0.0002802200000000, -0.0006276100000000, 0.0003412900000000 ] - [ -0.0016186500000000, -0.0016141900000000, -0.0005719100000000 ] - [ 0.0004673700000000, 0.0005493200000000, 0.0003590700000000 ] - [ 0.0000390800000000, -0.0000659200000000, 0.0002502700000000 ] - [ 0.0000202600000000, 0.0000033900000000, 0.0002362000000000 ] - [ -0.0010751300000000, -0.0009330600000000, -0.0000425400000000 ] - [ 0.0008965100000000, -0.0013864500000000, 0.0000570800000000 ] - [ 0.0019173000000000, -0.0006052500000000, -0.0005552900000000 ] - [ -0.0046798000000000, -0.0019018800000000, -0.0024386500000000 ] - [ 0.0167837500000000, 0.0063236300000000, -0.0067154000000000 ] - [ -0.0002903400000000, 0.0014488000000000, -0.0003489900000000 ] - [ 0.0000192700000000, -0.0015375900000000, 0.0003240200000000 ] - [ 0.0000262100000000, -0.0011166000000000, 0.0002837200000000 ] - [ 0.0003677700000000, 0.0003416200000000, 0.0003304300000000 ] - [ -0.0004498500000000, 0.0006350700000000, 0.0001711300000000 ] - [ -0.0003857900000000, 0.0005527400000000, 0.0005298300000000 ] - [ 0.0004273700000000, 0.0009412100000000, 0.0010546000000000 ] - [ 0.0002666700000000, 0.0006027900000000, -0.0001622600000000 ] - [ -0.0000529600000000, 0.0007286500000000, -0.0002080000000000 ] - [ -0.0010038800000000, 0.0001894100000000, 0.0002312500000000 ] - [ 0.0018860200000000, 0.0004340800000000, 0.0008310200000000 ] - [ 0.0716588300000000, -0.0865265600000000, -0.0843772400000000 ] - [ 0.0003379400000000, -0.0011182400000000, 0.0000911700000000 ] - [ 0.0001514500000000, 0.0002263200000000, 0.0002804600000000 ] - [ 0.0001747900000000, 0.0000722400000000, 0.0002456200000000 ] - [ 0.0011569000000000, 0.0025079600000000, -0.0004172900000000 ] - [ 0.0001207800000000, 0.0001931300000000, 0.0001957000000000 ] - [ 0.0002297300000000, 0.0010230900000000, 0.0001944200000000 ] - [ 0.0003889700000000, 0.0008139400000000, 0.0002087600000000 ] - [ 0.0010144900000000, 0.0009597800000000, -0.0000589000000000 ] - [ -0.0002332800000000, 0.0003575100000000, 0.0000046000000000 ] - [ -0.0010062200000000, 0.0006008400000000, 0.0006380700000000 ] - [ 0.0020497300000000, -0.0000706500000000, -0.0003029000000000 ] - [ 0.0003734800000000, -0.0006227900000000, 0.0002183100000000 ] - [ -0.0032247000000000, -0.0011450200000000, -0.0000050000000000 ] - [ -0.0000863300000000, 0.0003496000000000, -0.0000095500000000 ] - [ -0.0000633200000000, 0.0004263300000000, -0.0000268600000000 ] - [ -0.0003628200000000, 0.0005508300000000, -0.0002678000000000 ] - [ 0.0004015900000000, 0.0001882300000000, 0.0001410000000000 ] - [ 0.0028099400000000, 0.0017855600000000, 0.0007958100000000 ] - [ -0.0005885300000000, 0.0000162700000000, -0.0003861700000000 ] - [ -0.0087452700000000, -0.0019863400000000, 0.0098351600000000 ] - [ -0.0001037400000000, -0.0005928600000000, 0.0000579300000000 ] - [ -0.0002366100000000, 0.0006655100000000, -0.0000217200000000 ] - [ -0.0002160600000000, 0.0004994300000000, 0.0000088000000000 ] - [ -0.0003110900000000, 0.0009460500000000, -0.0001187300000000 ] - [ -0.0003524000000000, 0.0008260600000000, -0.0001866500000000 ] - [ -0.0003001300000000, -0.0019920800000000, -0.0014151300000000 ] - [ -0.0002694600000000, -0.0003882000000000, -0.0001307100000000 ] - [ 0.0009172000000000, 0.0008314600000000, 0.0003246900000000 ] - [ -0.0007197200000000, -0.0003174700000000, -0.0003723600000000 ] - [ -0.0003029400000000, 0.0001054600000000, -0.0004268400000000 ] - [ -0.0001018700000000, -0.0000358700000000, -0.0002270600000000 ] - [ -0.0028208200000000, -0.0049029500000000, 0.0048259600000000 ] - [ -0.0001366000000000, -0.0009240500000000, 0.0003513800000000 ] - [ 0.0000331100000000, 0.0008350900000000, -0.0004478900000000 ] - [ 0.0000295100000000, 0.0006001300000000, -0.0003580900000000 ] - [ -0.0037366900000000, 0.0012821700000000, 0.0025123400000000 ] - [ 0.0001288600000000, -0.0005937700000000, -0.0002774500000000 ] - [ -0.0000845400000000, 0.0008091500000000, 0.0001297800000000 ] - [ -0.0000809000000000, 0.0005643100000000, 0.0000972800000000 ] - [ 0.0001578500000000, -0.0008435100000000, 0.0005796900000000 ] - [ -0.0003160700000000, -0.0017087100000000, -0.0000436700000000 ] - [ -0.0000689600000000, 0.0005165300000000, 0.0002374500000000 ] - [ -0.0000618600000000, 0.0006029400000000, 0.0002738000000000 ] - [ -0.0001140100000000, 0.0008938500000000, -0.0003979100000000 ] - [ 0.0002054700000000, 0.0002735200000000, -0.0001936000000000 ] - [ -0.0001047500000000, 0.0001885000000000, 0.0001182800000000 ] - [ -0.0000478000000000, -0.0000567300000000, -0.0001862800000000 ]- atom: 25 displacement: [ -0.0038840672446515, 0.0000000000000000, 0.0092148804462687 ] forces: - [ -0.0026367100000000, -0.0020198300000000, 0.0019495200000000 ] - [ 0.0003598400000000, -0.0004123200000000, -0.0009982400000000 ] - [ 0.0001294300000000, 0.0004013000000000, -0.0001349300000000 ] - [ 0.0001628300000000, 0.0002661300000000, -0.0001644700000000 ] - [ -0.0001377500000000, 0.0008884800000000, 0.0003101200000000 ] - [ -0.0001874300000000, 0.0001268000000000, 0.0001524300000000 ] - [ -0.0003633200000000, -0.0008631900000000, 0.0008617700000000 ] - [ -0.0001156800000000, -0.0000768200000000, 0.0001111000000000 ] - [ 0.0000972500000000, 0.0005288700000000, -0.0000033200000000 ] - [ 0.0000379800000000, 0.0006202200000000, -0.0000550600000000 ] - [ 0.0001178200000000, -0.0007387300000000, 0.0010768600000000 ] - [ 0.0009402100000000, 0.0006568800000000, 0.0086797300000000 ] - [ 0.0006463200000000, -0.0000583600000000, 0.0006402800000000 ] - [ -0.0013069400000000, -0.0008339500000000, 0.0016179400000000 ] - [ -0.0003392100000000, 0.0002557900000000, 0.0001833400000000 ] - [ 0.0002814300000000, 0.0008494200000000, 0.0002792600000000 ] - [ -0.0006070300000000, -0.0003587400000000, -0.0004049700000000 ] - [ -0.0002177500000000, -0.0002523900000000, -0.0003452300000000 ] - [ 0.0001263500000000, 0.0005169200000000, -0.0002526400000000 ] - [ -0.0001558400000000, -0.0002456200000000, -0.0002640600000000 ] - [ -0.0002237900000000, 0.0004952700000000, -0.0003247100000000 ] - [ -0.0002622300000000, 0.0005083500000000, -0.0003334400000000 ] - [ 0.0002403500000000, -0.0003427100000000, -0.0061742800000000 ] - [ -0.0000914900000000, 0.0000322500000000, -0.0003082800000000 ] - [ 0.1709658500000000, -0.1355233400000000, -0.2958077900000000 ] - [ -0.0001215800000000, -0.0001242600000000, -0.0001769700000000 ] - [ 0.0000028800000000, 0.0003040200000000, 0.0000132800000000 ] - [ -0.0000122100000000, 0.0002502400000000, 0.0000206600000000 ] - [ 0.0021650400000000, 0.0006920900000000, -0.0047393800000000 ] - [ -0.0001303800000000, -0.0002093900000000, 0.0000111100000000 ] - [ 0.0001429000000000, 0.0000993200000000, -0.0002980600000000 ] - [ 0.0000092300000000, 0.0000436600000000, -0.0001469800000000 ] - [ 0.0002574900000000, 0.0003763700000000, -0.0006405400000000 ] - [ -0.0002345000000000, 0.0003926000000000, -0.0000519200000000 ] - [ 0.0002880900000000, 0.0004093100000000, -0.0006289400000000 ] - [ -0.0000066000000000, 0.0001525100000000, 0.0000449900000000 ] - [ 0.0000094800000000, 0.0000921500000000, 0.0000789800000000 ] - [ -0.0000746900000000, 0.0000418300000000, 0.0001470900000000 ] - [ 0.0005206900000000, -0.0006551400000000, -0.0019295800000000 ] - [ -0.0002094100000000, -0.0004919500000000, -0.0000810900000000 ] - [ 0.0047234500000000, -0.0037989500000000, 0.0038519000000000 ] - [ 0.0000064800000000, -0.0005438700000000, 0.0004330100000000 ] - [ 0.0000278900000000, -0.0000579700000000, 0.0002434500000000 ] - [ 0.0000647300000000, -0.0001080400000000, 0.0002605500000000 ] - [ 0.0035260500000000, 0.0036723700000000, 0.0013103700000000 ] - [ -0.0001856200000000, 0.0000883200000000, 0.0003835000000000 ] - [ 0.0002144400000000, 0.0005170400000000, 0.0003303300000000 ] - [ 0.0002057000000000, 0.0004785300000000, 0.0003043000000000 ] - [ 0.0002027000000000, 0.0004789000000000, -0.0001729600000000 ] - [ -0.0004672200000000, 0.0005822000000000, -0.0009168700000000 ] - [ -0.0038245700000000, 0.0006552400000000, 0.0011027400000000 ] - [ 0.0005739500000000, 0.0013728300000000, -0.0021332000000000 ] - [ -0.0236244800000000, -0.0023131600000000, 0.0125015000000000 ] - [ -0.0003437200000000, -0.0006434600000000, -0.0002429700000000 ] - [ 0.0001003400000000, 0.0008880800000000, 0.0002851700000000 ] - [ -0.0000992300000000, 0.0006948700000000, 0.0001125800000000 ] - [ 0.0000411200000000, -0.0001521600000000, -0.0002061200000000 ] - [ 0.0000388600000000, -0.0000716000000000, 0.0003257900000000 ] - [ 0.0005968800000000, -0.0006284900000000, -0.0005437300000000 ] - [ -0.0000097500000000, -0.0003042500000000, 0.0004043300000000 ] - [ -0.0000644500000000, -0.0003058500000000, 0.0002024000000000 ] - [ 0.0000919600000000, -0.0003807700000000, 0.0003924900000000 ] - [ 0.0013396800000000, -0.0000160700000000, -0.0006018400000000 ] - [ -0.0017306400000000, -0.0011053000000000, 0.0007561800000000 ] - [ -0.1722519800000000, 0.1469404100000000, 0.2979525600000000 ] - [ 0.0003924200000000, 0.0000979000000000, 0.0003194400000000 ] - [ 0.0002689000000000, -0.0007167500000000, 0.0001688900000000 ] - [ 0.0003094200000000, -0.0006486600000000, 0.0001841900000000 ] - [ -0.0003240800000000, 0.0016413000000000, 0.0018526200000000 ] - [ 0.0003834000000000, 0.0003973600000000, 0.0002603600000000 ] - [ -0.0000068100000000, -0.0002390300000000, 0.0002710100000000 ] - [ 0.0003093900000000, 0.0001847200000000, 0.0002320500000000 ] - [ 0.0002375900000000, -0.0001955100000000, 0.0003021600000000 ] - [ 0.0003949700000000, -0.0002396500000000, 0.0000903600000000 ] - [ 0.0038564200000000, -0.0031129600000000, 0.0015712700000000 ] - [ -0.0002761000000000, -0.0000251500000000, 0.0004258500000000 ] - [ 0.0002148900000000, 0.0004352600000000, 0.0007655500000000 ] - [ 0.0044283300000000, 0.0001756600000000, 0.0005037200000000 ] - [ -0.0000139600000000, -0.0002409100000000, 0.0000923300000000 ] - [ -0.0001067900000000, -0.0002300100000000, -0.0000236300000000 ] - [ 0.0002982100000000, -0.0003419700000000, 0.0004383700000000 ] - [ 0.0000104600000000, -0.0001388500000000, -0.0000674000000000 ] - [ -0.0002104400000000, 0.0000305000000000, 0.0011064600000000 ] - [ 0.0012439700000000, 0.0001080700000000, 0.0003344800000000 ] - [ 0.0080655100000000, -0.0068999000000000, -0.0096872800000000 ] - [ 0.0000830800000000, 0.0003263600000000, 0.0000058100000000 ] - [ -0.0002341900000000, -0.0004101800000000, 0.0000811500000000 ] - [ -0.0001743900000000, -0.0002994000000000, 0.0000339100000000 ] - [ -0.0002348900000000, -0.0000450100000000, -0.0002250000000000 ] - [ -0.0001733100000000, 0.0000851100000000, -0.0002226600000000 ] - [ -0.0024420600000000, 0.0026649400000000, -0.0004026200000000 ] - [ 0.0000510400000000, 0.0008482000000000, -0.0005219000000000 ] - [ -0.0022426300000000, -0.0026065400000000, -0.0007576200000000 ] - [ 0.0003562400000000, -0.0004263100000000, -0.0002879100000000 ] - [ -0.0004153900000000, -0.0005603500000000, 0.0001098500000000 ] - [ -0.0003405800000000, -0.0005734000000000, -0.0002405700000000 ] - [ 0.0032841200000000, 0.0032669700000000, -0.0045678800000000 ] - [ -0.0001123800000000, 0.0002516200000000, -0.0000972800000000 ] - [ -0.0000836400000000, -0.0005132600000000, 0.0000500900000000 ] - [ -0.0000531500000000, -0.0003900700000000, 0.0000548200000000 ] - [ 0.0052928500000000, -0.0028582400000000, -0.0052327200000000 ] - [ -0.0001156400000000, 0.0005178500000000, 0.0002698300000000 ] - [ 0.0000225800000000, -0.0004981300000000, -0.0003850300000000 ] - [ 0.0000196600000000, -0.0003232700000000, -0.0001991600000000 ] - [ -0.0003036300000000, 0.0004068600000000, -0.0004930300000000 ] - [ -0.0008476400000000, 0.0016910600000000, -0.0016094900000000 ] - [ -0.0000192300000000, -0.0003521800000000, 0.0002116300000000 ] - [ -0.0001030800000000, -0.0003445900000000, 0.0002130700000000 ] - [ 0.0002397500000000, -0.0005375700000000, -0.0004793900000000 ] - [ -0.0000959300000000, -0.0002474200000000, -0.0003334100000000 ] - [ -0.0001050300000000, -0.0010819700000000, -0.0019341000000000 ] - [ 0.0000523000000000, 0.0002346000000000, -0.0004302400000000 ]- atom: 25 displacement: [ 0.0038840672446515, 0.0000000000000000, -0.0092148804462687 ] forces: - [ 0.0029494000000000, 0.0020626300000000, -0.0022917300000000 ] - [ -0.0000605100000000, 0.0004254000000000, 0.0006872400000000 ] - [ 0.0001766600000000, -0.0004116700000000, -0.0001889000000000 ] - [ 0.0001415300000000, -0.0002755300000000, -0.0001587500000000 ] - [ -0.0001681900000000, -0.0009083500000000, 0.0000090500000000 ] - [ -0.0001173000000000, -0.0001286900000000, 0.0001711500000000 ] - [ 0.0000674900000000, 0.0008724300000000, -0.0005487900000000 ] - [ -0.0001880400000000, 0.0000778600000000, 0.0002122400000000 ] - [ -0.0001003500000000, -0.0005419900000000, 0.0000042300000000 ] - [ -0.0000384900000000, -0.0006391400000000, 0.0000562900000000 ] - [ -0.0001158800000000, 0.0007591500000000, -0.0010930600000000 ] - [ -0.0010055000000000, -0.0006082600000000, -0.0088114100000000 ] - [ -0.0006620200000000, 0.0000616600000000, -0.0006559300000000 ] - [ 0.0013431200000000, 0.0008363500000000, -0.0016380300000000 ] - [ 0.0003445300000000, -0.0002642700000000, -0.0001870400000000 ] - [ -0.0002850000000000, -0.0008750700000000, -0.0002855800000000 ] - [ 0.0002960100000000, -0.0002635300000000, -0.0001846000000000 ] - [ -0.0000869300000000, -0.0003642700000000, -0.0002434000000000 ] - [ -0.0004385500000000, -0.0011489900000000, -0.0003371400000000 ] - [ -0.0001526400000000, -0.0003769600000000, -0.0003286700000000 ] - [ -0.0000816500000000, 0.0001160900000000, -0.0002637500000000 ] - [ -0.0000427400000000, 0.0001040600000000, -0.0002538600000000 ] - [ -0.0003392200000000, 0.0006348400000000, 0.0055096600000000 ] - [ -0.0002184800000000, 0.0005904200000000, -0.0002802300000000 ] - [ -0.1591405800000000, 0.1228069700000000, 0.2771995000000000 ] - [ 0.0001711300000000, 0.0003500800000000, 0.0000454700000000 ] - [ 0.0000450000000000, -0.0000881800000000, -0.0001515200000000 ] - [ 0.0000597600000000, -0.0000334800000000, -0.0001569500000000 ] - [ -0.0021432000000000, -0.0009098900000000, 0.0046698000000000 ] - [ 0.0001822800000000, -0.0000082400000000, -0.0001502600000000 ] - [ -0.0000987700000000, -0.0003255300000000, 0.0001677500000000 ] - [ 0.0000417700000000, -0.0002685800000000, 0.0000104800000000 ] - [ -0.0003114600000000, -0.0001623300000000, 0.0007907200000000 ] - [ 0.0001896700000000, -0.0001768600000000, 0.0001915700000000 ] - [ -0.0003383100000000, -0.0001964800000000, 0.0007761000000000 ] - [ -0.0000424500000000, 0.0000653900000000, 0.0000922300000000 ] - [ -0.0000588300000000, -0.0003177300000000, 0.0000574300000000 ] - [ 0.0000290600000000, -0.0002650300000000, -0.0000141600000000 ] - [ -0.0005601300000000, 0.0004313200000000, 0.0021062700000000 ] - [ 0.0001615900000000, 0.0002785700000000, 0.0002222500000000 ] - [ -0.0045266300000000, 0.0032806800000000, -0.0033113000000000 ] - [ 0.0003032000000000, -0.0000669900000000, 0.0001558900000000 ] - [ 0.0002818000000000, -0.0005651900000000, 0.0003479900000000 ] - [ 0.0002449300000000, -0.0005131400000000, 0.0003288500000000 ] - [ -0.0032989900000000, -0.0031275600000000, -0.0007466400000000 ] - [ 0.0005009100000000, 0.0005347000000000, 0.0002071300000000 ] - [ 0.0000904600000000, 0.0000927700000000, 0.0002571200000000 ] - [ 0.0000995600000000, 0.0001321900000000, 0.0002843300000000 ] - [ -0.0002351700000000, -0.0004912300000000, -0.0003236900000000 ] - [ 0.0004542000000000, -0.0005955100000000, 0.0004326800000000 ] - [ 0.0038605500000000, -0.0006806500000000, -0.0016039600000000 ] - [ -0.0006463900000000, -0.0014214000000000, 0.0016461400000000 ] - [ 0.0242331900000000, 0.0024371700000000, -0.0122768600000000 ] - [ 0.0003791000000000, 0.0006639300000000, 0.0007499400000000 ] - [ -0.0000824500000000, -0.0009122300000000, 0.0002082000000000 ] - [ 0.0001301300000000, -0.0007131300000000, 0.0003869600000000 ] - [ 0.0000191500000000, 0.0001543600000000, 0.0004604600000000 ] - [ 0.0000182300000000, 0.0000749500000000, -0.0000811300000000 ] - [ -0.0005480900000000, 0.0006437300000000, 0.0008007400000000 ] - [ 0.0000715400000000, 0.0003163700000000, -0.0001553900000000 ] - [ 0.0001272700000000, 0.0003151800000000, 0.0000413000000000 ] - [ -0.0000335100000000, 0.0003900000000000, -0.0001527400000000 ] - [ -0.0013107800000000, 0.0000235500000000, 0.0008520100000000 ] - [ 0.0018255100000000, 0.0011289400000000, -0.0005130900000000 ] - [ 0.1608748900000000, -0.1349298600000000, -0.2791520400000000 ] - [ 0.0000952900000000, -0.0008507500000000, 0.0000996000000000 ] - [ 0.0002210000000000, -0.0000199400000000, 0.0002581800000000 ] - [ 0.0001792700000000, -0.0000873200000000, 0.0002352500000000 ] - [ 0.0008327100000000, -0.0008860100000000, -0.0014506200000000 ] - [ 0.0001034500000000, 0.0003464800000000, 0.0001663300000000 ] - [ 0.0005031800000000, 0.0009960600000000, 0.0001480300000000 ] - [ 0.0001801500000000, 0.0005716700000000, 0.0002021000000000 ] - [ 0.0002051000000000, 0.0002056300000000, -0.0003502200000000 ] - [ 0.0000358300000000, 0.0002420000000000, -0.0001352000000000 ] - [ -0.0034580400000000, 0.0031406500000000, -0.0016219000000000 ] - [ 0.0007271100000000, 0.0000263600000000, -0.0004747700000000 ] - [ -0.0003600800000000, -0.0004465500000000, -0.0007638900000000 ] - [ -0.0046613600000000, -0.0001944200000000, -0.0005068900000000 ] - [ -0.0001312200000000, 0.0002468000000000, -0.0000835000000000 ] - [ -0.0000308500000000, 0.0002358900000000, 0.0000400100000000 ] - [ -0.0001625700000000, 0.0003500600000000, -0.0004585300000000 ] - [ 0.0001295800000000, 0.0001416000000000, 0.0000544500000000 ] - [ 0.0003747800000000, -0.0000134800000000, -0.0011297400000000 ] - [ -0.0011228000000000, -0.0001067100000000, -0.0003586700000000 ] - [ -0.0087532800000000, 0.0072116800000000, 0.0100846100000000 ] - [ -0.0005250800000000, -0.0003340700000000, 0.0000367700000000 ] - [ -0.0001975800000000, 0.0004192900000000, -0.0000396700000000 ] - [ -0.0002621000000000, 0.0003093700000000, 0.0000075600000000 ] - [ -0.0002557100000000, 0.0008014300000000, -0.0002042900000000 ] - [ -0.0003194700000000, 0.0006622400000000, -0.0001966600000000 ] - [ 0.0019862000000000, -0.0019702700000000, -0.0000392700000000 ] - [ -0.0005453500000000, -0.0001126100000000, 0.0000986000000000 ] - [ 0.0017976600000000, 0.0019109600000000, 0.0003489700000000 ] - [ -0.0008602400000000, -0.0003196100000000, -0.0001409400000000 ] - [ -0.0000749300000000, -0.0001747400000000, -0.0005371000000000 ] - [ -0.0001474100000000, -0.0001623800000000, -0.0001789300000000 ] - [ -0.0034167300000000, -0.0033620400000000, 0.0044459900000000 ] - [ 0.0000515100000000, -0.0002613600000000, -0.0001473400000000 ] - [ 0.0000250200000000, 0.0005257000000000, -0.0002997800000000 ] - [ -0.0000067100000000, 0.0003973400000000, -0.0003038500000000 ] - [ -0.0054767200000000, 0.0029017700000000, 0.0050918100000000 ] - [ 0.0000565400000000, -0.0005323800000000, -0.0005269700000000 ] - [ -0.0000812600000000, 0.0005152700000000, 0.0001467600000000 ] - [ -0.0000822800000000, 0.0003327800000000, -0.0000452200000000 ] - [ 0.0001914200000000, -0.0004215700000000, 0.0009840100000000 ] - [ 0.0007236200000000, -0.0017235700000000, 0.0021068000000000 ] - [ -0.0001008300000000, 0.0003593700000000, 0.0002677400000000 ] - [ -0.0000175000000000, 0.0003532200000000, 0.0002665900000000 ] - [ -0.0001270300000000, 0.0005535500000000, 0.0000044300000000 ] - [ 0.0002183300000000, 0.0002543700000000, -0.0001437400000000 ] - [ 0.0002358500000000, 0.0011173800000000, 0.0014890800000000 ] - [ 0.0000671500000000, -0.0002349600000000, -0.0000445500000000 ]- atom: 49 displacement: [ 0.0099999643502973, 0.0000000000000000, -0.0000267019247058 ] forces: - [ -0.0028081100000000, 0.0006411700000000, 0.0002645800000000 ] - [ 0.0021396700000000, -0.0008410400000000, 0.0002279900000000 ] - [ -0.0028081100000000, -0.0006411700000000, 0.0002645800000000 ] - [ 0.0021396700000000, 0.0008410400000000, 0.0002279900000000 ] - [ 0.0009149700000000, 0.0000000000000000, 0.0003994800000000 ] - [ 0.0037838100000000, 0.0000000000000000, 0.0093996800000000 ] - [ -0.0003599700000000, 0.0000000000000000, 0.0000865000000000 ] - [ 0.0001032600000000, 0.0000000000000000, 0.0002304600000000 ] - [ -0.0043187700000000, 0.0084469100000000, -0.0129529200000000 ] - [ 0.0064764300000000, -0.0011640200000000, 0.0060428000000000 ] - [ -0.0013989600000000, -0.0005961900000000, -0.0003825700000000 ] - [ 0.0012673400000000, 0.0008227900000000, 0.0006017700000000 ] - [ -0.0043187700000000, -0.0084469100000000, -0.0129529200000000 ] - [ 0.0064764300000000, 0.0011640200000000, 0.0060428000000000 ] - [ -0.0013989600000000, 0.0005961900000000, -0.0003825700000000 ] - [ 0.0012673400000000, -0.0008227900000000, 0.0006017700000000 ] - [ 0.0202356000000000, 0.0224082600000000, 0.0077977500000000 ] - [ 0.0061208500000000, -0.0007418400000000, 0.0000007700000000 ] - [ -0.0007098100000000, -0.0007693600000000, -0.0005277700000000 ] - [ 0.0003126600000000, 0.0001166400000000, -0.0000745600000000 ] - [ 0.0202356000000000, -0.0224082600000000, 0.0077977500000000 ] - [ 0.0061208500000000, 0.0007418400000000, 0.0000007700000000 ] - [ -0.0007098100000000, 0.0007693600000000, -0.0005277700000000 ] - [ 0.0003126600000000, -0.0001166400000000, -0.0000745600000000 ] - [ 0.0000004600000000, 0.0011724800000000, 0.0001635600000000 ] - [ 0.0001498300000000, -0.0007927600000000, -0.0005083900000000 ] - [ 0.0021501500000000, -0.0018137100000000, -0.0033643900000000 ] - [ 0.0013714900000000, 0.0047800300000000, 0.0011598700000000 ] - [ 0.0021501500000000, 0.0018137100000000, -0.0033643900000000 ] - [ 0.0013714900000000, -0.0047800300000000, 0.0011598700000000 ] - [ 0.0000004600000000, -0.0011724800000000, 0.0001635600000000 ] - [ 0.0001498300000000, 0.0007927600000000, -0.0005083900000000 ] - [ 0.0069972000000000, 0.0167856200000000, -0.0229720600000000 ] - [ 0.0022187300000000, -0.0001936600000000, 0.0006110200000000 ] - [ -0.0002751700000000, 0.0001218400000000, 0.0000558300000000 ] - [ 0.0002003500000000, 0.0001219400000000, 0.0000322500000000 ] - [ 0.0069972000000000, -0.0167856200000000, -0.0229720600000000 ] - [ 0.0022187300000000, 0.0001936600000000, 0.0006110200000000 ] - [ -0.0002751700000000, -0.0001218400000000, 0.0000558300000000 ] - [ 0.0002003500000000, -0.0001219400000000, 0.0000322500000000 ] - [ -0.0007349000000000, 0.0006876700000000, -0.0001373900000000 ] - [ 0.0011967000000000, -0.0012699200000000, 0.0007808000000000 ] - [ 0.0015838000000000, -0.0035038100000000, 0.0013582800000000 ] - [ 0.0013221400000000, 0.0011428800000000, 0.0009965000000000 ] - [ 0.0015838000000000, 0.0035038100000000, 0.0013582800000000 ] - [ 0.0013221400000000, -0.0011428800000000, 0.0009965000000000 ] - [ -0.0007349000000000, -0.0006876700000000, -0.0001373900000000 ] - [ 0.0011967000000000, 0.0012699200000000, 0.0007808000000000 ] - [ -0.6922856400000000, 0.0000000000000000, -0.0879289500000000 ] - [ 0.0163412600000000, 0.0000000000000000, 0.0017557700000000 ] - [ -0.0019256300000000, 0.0000000000000000, -0.0005228500000000 ] - [ 0.0018014900000000, 0.0000000000000000, 0.0000625400000000 ] - [ 0.0056264200000000, 0.0020702200000000, 0.0006682000000000 ] - [ -0.0052152000000000, -0.0069034300000000, -0.0020625600000000 ] - [ 0.0056264200000000, -0.0020702200000000, 0.0006682000000000 ] - [ -0.0052152000000000, 0.0069034300000000, -0.0020625600000000 ] - [ 0.0831873500000000, -0.0070119400000000, -0.0035175300000000 ] - [ -0.0042931300000000, 0.0002509900000000, -0.0005602700000000 ] - [ 0.0006003400000000, -0.0000386400000000, 0.0002597000000000 ] - [ -0.0005593700000000, 0.0000466200000000, -0.0000034200000000 ] - [ 0.0831873500000000, 0.0070119400000000, -0.0035175300000000 ] - [ -0.0042931300000000, -0.0002509900000000, -0.0005602700000000 ] - [ 0.0006003400000000, 0.0000386400000000, 0.0002597000000000 ] - [ -0.0005593700000000, -0.0000466200000000, -0.0000034200000000 ] - [ 0.0006227700000000, -0.0017272200000000, 0.0000726200000000 ] - [ -0.0000414500000000, 0.0006974600000000, 0.0003812100000000 ] - [ -0.0095354100000000, 0.0133051400000000, -0.0048214300000000 ] - [ -0.0037728300000000, -0.0049433200000000, 0.0013553800000000 ] - [ -0.0095354100000000, -0.0133051400000000, -0.0048214300000000 ] - [ -0.0037728300000000, 0.0049433200000000, 0.0013553800000000 ] - [ 0.0006227700000000, 0.0017272200000000, 0.0000726200000000 ] - [ -0.0000414500000000, -0.0006974600000000, 0.0003812100000000 ] - [ 0.2339787200000000, 0.0000000000000000, -0.0682919900000000 ] - [ -0.0096097500000000, 0.0000000000000000, 0.0010564300000000 ] - [ 0.0014364100000000, 0.0000000000000000, -0.0000329800000000 ] - [ -0.0009029300000000, 0.0000000000000000, 0.0000416700000000 ] - [ 0.0034993300000000, 0.0005111100000000, 0.0016963200000000 ] - [ -0.0025189400000000, -0.0000898800000000, -0.0012315900000000 ] - [ 0.0034993300000000, -0.0005111100000000, 0.0016963200000000 ] - [ -0.0025189400000000, 0.0000898800000000, -0.0012315900000000 ] - [ -0.0081002700000000, 0.0000000000000000, -0.0033415800000000 ] - [ 0.2596002100000000, 0.0000000000000000, 0.1807735300000000 ] - [ -0.0006674100000000, 0.0000000000000000, -0.0004726000000000 ] - [ 0.0008105300000000, 0.0000000000000000, 0.0005127800000000 ] - [ -0.0032404100000000, -0.0030320200000000, 0.0015019900000000 ] - [ 0.0008086100000000, 0.0028880400000000, -0.0010184000000000 ] - [ -0.0032404100000000, 0.0030320200000000, 0.0015019900000000 ] - [ 0.0008086100000000, -0.0028880400000000, -0.0010184000000000 ] - [ -0.0051644600000000, 0.0106919900000000, 0.0149365100000000 ] - [ -0.0042460800000000, -0.0010874500000000, -0.0027476300000000 ] - [ 0.0006522700000000, -0.0000418300000000, 0.0001903500000000 ] - [ -0.0011880000000000, 0.0008137800000000, -0.0006493400000000 ] - [ -0.0051644600000000, -0.0106919900000000, 0.0149365100000000 ] - [ -0.0042460800000000, 0.0010874500000000, -0.0027476300000000 ] - [ 0.0006522700000000, 0.0000418300000000, 0.0001903500000000 ] - [ -0.0011880000000000, -0.0008137800000000, -0.0006493400000000 ] - [ -0.0010930100000000, -0.0012567400000000, 0.0003029500000000 ] - [ 0.0009126100000000, 0.0022619400000000, -0.0002620500000000 ] - [ -0.0011228000000000, 0.0011830600000000, -0.0011789700000000 ] - [ 0.0019722000000000, -0.0043569100000000, 0.0002604300000000 ] - [ -0.0011228000000000, -0.0011830600000000, -0.0011789700000000 ] - [ 0.0019722000000000, 0.0043569100000000, 0.0002604300000000 ] - [ -0.0010930100000000, 0.0012567400000000, 0.0003029500000000 ] - [ 0.0009126100000000, -0.0022619400000000, -0.0002620500000000 ] - [ 0.0013044500000000, -0.0004464800000000, 0.0015537400000000 ] - [ -0.0018594200000000, -0.0005542600000000, -0.0009734000000000 ] - [ 0.0013044500000000, 0.0004464800000000, 0.0015537400000000 ] - [ -0.0018594200000000, 0.0005542600000000, -0.0009734000000000 ] - [ -0.0041240500000000, 0.0000000000000000, -0.0044665500000000 ] - [ 0.0013869200000000, 0.0000000000000000, 0.0046444700000000 ] - [ -0.0002717700000000, 0.0000000000000000, -0.0003847800000000 ] - [ 0.0004228100000000, 0.0000000000000000, -0.0001740800000000 ]- atom: 49 displacement: [ -0.0099999643502973, 0.0000000000000000, 0.0000267019247058 ] forces: - [ 0.0030777500000000, -0.0006418800000000, -0.0005918000000000 ] - [ -0.0018288100000000, 0.0008478400000000, -0.0005395200000000 ] - [ 0.0030777500000000, 0.0006418800000000, -0.0005918000000000 ] - [ -0.0018288100000000, -0.0008478400000000, -0.0005395200000000 ] - [ -0.0012626200000000, 0.0000000000000000, -0.0000901200000000 ] - [ -0.0040603200000000, 0.0000000000000000, -0.0090835800000000 ] - [ 0.0000498200000000, 0.0000000000000000, 0.0002273600000000 ] - [ -0.0003964600000000, 0.0000000000000000, 0.0000889200000000 ] - [ 0.0043301300000000, -0.0084913100000000, 0.0130553100000000 ] - [ -0.0064554100000000, 0.0011470300000000, -0.0060131600000000 ] - [ 0.0013932500000000, 0.0005896000000000, 0.0003828500000000 ] - [ -0.0012609100000000, -0.0008167300000000, -0.0005983300000000 ] - [ 0.0043301300000000, 0.0084913100000000, 0.0130553100000000 ] - [ -0.0064554100000000, -0.0011470300000000, -0.0060131600000000 ] - [ 0.0013932500000000, -0.0005896000000000, 0.0003828500000000 ] - [ -0.0012609100000000, 0.0008167300000000, -0.0005983300000000 ] - [ -0.0204030500000000, -0.0229116800000000, -0.0084084100000000 ] - [ -0.0064494800000000, 0.0001404800000000, -0.0005878600000000 ] - [ 0.0003958500000000, 0.0001515800000000, -0.0000612800000000 ] - [ -0.0006113000000000, -0.0007240600000000, -0.0005074200000000 ] - [ -0.0204030500000000, 0.0229116800000000, -0.0084084100000000 ] - [ -0.0064494800000000, -0.0001404800000000, -0.0005878600000000 ] - [ 0.0003958500000000, -0.0001515800000000, -0.0000612800000000 ] - [ -0.0006113000000000, 0.0007240600000000, -0.0005074200000000 ] - [ 0.0000413500000000, -0.0009469000000000, -0.0002954400000000 ] - [ -0.0001017100000000, 0.0010136200000000, 0.0003755300000000 ] - [ -0.0020972600000000, 0.0020249900000000, 0.0031937800000000 ] - [ -0.0013113700000000, -0.0045742800000000, -0.0013120500000000 ] - [ -0.0020972600000000, -0.0020249900000000, 0.0031937800000000 ] - [ -0.0013113700000000, 0.0045742800000000, -0.0013120500000000 ] - [ 0.0000413500000000, 0.0009469000000000, -0.0002954400000000 ] - [ -0.0001017100000000, -0.0010136200000000, 0.0003755300000000 ] - [ -0.0070693600000000, -0.0165939100000000, 0.0231031100000000 ] - [ -0.0022572600000000, 0.0004214200000000, -0.0004891400000000 ] - [ 0.0002281300000000, 0.0001010900000000, 0.0000722400000000 ] - [ -0.0002404900000000, 0.0001005200000000, 0.0000975800000000 ] - [ -0.0070693600000000, 0.0165939100000000, 0.0231031100000000 ] - [ -0.0022572600000000, -0.0004214200000000, -0.0004891400000000 ] - [ 0.0002281300000000, -0.0001010900000000, 0.0000722400000000 ] - [ -0.0002404900000000, -0.0001005200000000, 0.0000975800000000 ] - [ 0.0010292800000000, -0.0012955700000000, 0.0007170800000000 ] - [ -0.0008817300000000, 0.0006519200000000, -0.0001919900000000 ] - [ -0.0012912000000000, 0.0028922100000000, -0.0007810100000000 ] - [ -0.0010019700000000, -0.0017607600000000, -0.0004089200000000 ] - [ -0.0012912000000000, -0.0028922100000000, -0.0007810100000000 ] - [ -0.0010019700000000, 0.0017607600000000, -0.0004089200000000 ] - [ 0.0010292800000000, 0.0012955700000000, 0.0007170800000000 ] - [ -0.0008817300000000, -0.0006519200000000, -0.0001919900000000 ] - [ 0.6859552100000000, 0.0000000000000000, 0.1102387200000000 ] - [ -0.0163494700000000, 0.0000000000000000, -0.0022089600000000 ] - [ 0.0018834300000000, 0.0000000000000000, 0.0000432700000000 ] - [ -0.0017987000000000, 0.0000000000000000, -0.0005418700000000 ] - [ -0.0056084900000000, -0.0020653200000000, -0.0001868100000000 ] - [ 0.0052704700000000, 0.0068544200000000, 0.0025409300000000 ] - [ -0.0056084900000000, 0.0020653200000000, -0.0001868100000000 ] - [ 0.0052704700000000, -0.0068544200000000, 0.0025409300000000 ] - [ -0.0828831700000000, 0.0057599000000000, 0.0027157000000000 ] - [ 0.0043506900000000, -0.0002594100000000, 0.0008032700000000 ] - [ -0.0005382900000000, 0.0000309400000000, -0.0000129700000000 ] - [ 0.0006178700000000, -0.0000533900000000, 0.0002518800000000 ] - [ -0.0828831700000000, -0.0057599000000000, 0.0027157000000000 ] - [ 0.0043506900000000, 0.0002594100000000, 0.0008032700000000 ] - [ -0.0005382900000000, -0.0000309400000000, -0.0000129700000000 ] - [ 0.0006178700000000, 0.0000533900000000, 0.0002518800000000 ] - [ -0.0001250200000000, 0.0009829500000000, 0.0003431700000000 ] - [ 0.0005250900000000, -0.0014360800000000, 0.0000292600000000 ] - [ 0.0100247500000000, -0.0140484500000000, 0.0052737600000000 ] - [ 0.0042644600000000, 0.0042317800000000, -0.0009408200000000 ] - [ 0.0100247500000000, 0.0140484500000000, 0.0052737600000000 ] - [ 0.0042644600000000, -0.0042317800000000, -0.0009408200000000 ] - [ -0.0001250200000000, -0.0009829500000000, 0.0003431700000000 ] - [ 0.0005250900000000, 0.0014360800000000, 0.0000292600000000 ] - [ -0.2186016000000000, 0.0000000000000000, 0.0603535800000000 ] - [ 0.0100621700000000, 0.0000000000000000, -0.0010923000000000 ] - [ -0.0009916600000000, 0.0000000000000000, -0.0000047000000000 ] - [ 0.0013230800000000, 0.0000000000000000, -0.0000733500000000 ] - [ -0.0036376000000000, -0.0004932400000000, -0.0016924400000000 ] - [ 0.0023902100000000, 0.0000873700000000, 0.0012503200000000 ] - [ -0.0036376000000000, 0.0004932400000000, -0.0016924400000000 ] - [ 0.0023902100000000, -0.0000873700000000, 0.0012503200000000 ] - [ 0.0082187700000000, 0.0000000000000000, 0.0033246000000000 ] - [ -0.2688901700000000, 0.0000000000000000, -0.1934442300000000 ] - [ 0.0007959400000000, 0.0000000000000000, 0.0004547400000000 ] - [ -0.0006740600000000, 0.0000000000000000, -0.0005237700000000 ] - [ 0.0028128700000000, 0.0030276000000000, -0.0014537100000000 ] - [ -0.0012649900000000, -0.0028853200000000, 0.0010615500000000 ] - [ 0.0028128700000000, -0.0030276000000000, -0.0014537100000000 ] - [ -0.0012649900000000, 0.0028853200000000, 0.0010615500000000 ] - [ 0.0047282700000000, -0.0100086800000000, -0.0154168800000000 ] - [ 0.0037409500000000, 0.0018327900000000, 0.0023382600000000 ] - [ -0.0011377200000000, 0.0007793800000000, -0.0005992600000000 ] - [ 0.0006919600000000, -0.0000729000000000, 0.0002352000000000 ] - [ 0.0047282700000000, 0.0100086800000000, -0.0154168800000000 ] - [ 0.0037409500000000, -0.0018327900000000, 0.0023382600000000 ] - [ -0.0011377200000000, -0.0007793800000000, -0.0005992600000000 ] - [ 0.0006919600000000, 0.0000729000000000, 0.0002352000000000 ] - [ 0.0010345000000000, 0.0012503400000000, -0.0005514500000000 ] - [ -0.0009814500000000, -0.0022572100000000, 0.0000102500000000 ] - [ 0.0010728500000000, -0.0011840200000000, 0.0009258500000000 ] - [ -0.0020426200000000, 0.0043202200000000, -0.0005218100000000 ] - [ 0.0010728500000000, 0.0011840200000000, 0.0009258500000000 ] - [ -0.0020426200000000, -0.0043202200000000, -0.0005218100000000 ] - [ 0.0010345000000000, -0.0012503400000000, -0.0005514500000000 ] - [ -0.0009814500000000, 0.0022572100000000, 0.0000102500000000 ] - [ -0.0014278700000000, 0.0004630000000000, -0.0010744500000000 ] - [ 0.0017415900000000, 0.0005470200000000, 0.0014455000000000 ] - [ -0.0014278700000000, -0.0004630000000000, -0.0010744500000000 ] - [ 0.0017415900000000, -0.0005470200000000, 0.0014455000000000 ] - [ 0.0042230800000000, 0.0000000000000000, 0.0039572700000000 ] - [ -0.0012723600000000, 0.0000000000000000, -0.0052005100000000 ] - [ 0.0003877700000000, 0.0000000000000000, -0.0000926100000000 ] - [ -0.0003092900000000, 0.0000000000000000, -0.0003033700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0042596600000000, 0.0104697900000000, 0.0008011900000000 ] - [ -0.0011210800000000, 0.0006787500000000, -0.0002187600000000 ] - [ -0.0039245300000000, 0.0104072800000000, -0.0010931200000000 ] - [ 0.0014168200000000, 0.0006815800000000, -0.0001073500000000 ] - [ -0.0001634900000000, -0.0103825800000000, 0.0001547000000000 ] - [ -0.0001475800000000, -0.0030204300000000, 0.0001497300000000 ] - [ -0.0001495100000000, 0.0023672900000000, 0.0001618500000000 ] - [ -0.0001510500000000, 0.0025519100000000, 0.0001620700000000 ] - [ 0.0225499900000000, 0.0042884000000000, -0.0180957300000000 ] - [ -0.0032983700000000, -0.0029703600000000, -0.0008888500000000 ] - [ -0.0002689700000000, 0.0065054500000000, -0.0004742500000000 ] - [ 0.0009316600000000, 0.0028768500000000, -0.0003735900000000 ] - [ -0.0225939500000000, 0.0042661900000000, 0.0182551100000000 ] - [ 0.0032837400000000, -0.0029952700000000, 0.0008892000000000 ] - [ 0.0002707600000000, 0.0065015300000000, 0.0004738100000000 ] - [ -0.0009364200000000, 0.0028820000000000, 0.0003748200000000 ] - [ 0.0044923500000000, -0.0077509000000000, -0.0061081400000000 ] - [ -0.0030150400000000, -0.0045251500000000, -0.0016421500000000 ] - [ 0.0004698200000000, 0.0014258000000000, -0.0000089100000000 ] - [ 0.0006940800000000, 0.0015162300000000, 0.0000294000000000 ] - [ -0.0047911000000000, -0.0070454100000000, 0.0055167600000000 ] - [ 0.0027059900000000, -0.0038842800000000, 0.0010514800000000 ] - [ -0.0007750800000000, 0.0020390300000000, -0.0005772900000000 ] - [ -0.0009996200000000, 0.0021281800000000, -0.0006157100000000 ] - [ 0.0001634500000000, 0.0010403800000000, 0.0005187700000000 ] - [ -0.0005436900000000, 0.0014954800000000, 0.0003364400000000 ] - [ -0.0003305900000000, 0.0006975300000000, 0.0005058300000000 ] - [ 0.0028236000000000, 0.0019939900000000, 0.0026287300000000 ] - [ 0.0003746800000000, 0.0004768200000000, -0.0006454100000000 ] - [ -0.0027964600000000, 0.0017803600000000, -0.0027687500000000 ] - [ -0.0001170300000000, 0.0008235600000000, -0.0006543100000000 ] - [ 0.0005847700000000, 0.0012710900000000, -0.0004636600000000 ] - [ 0.0008425100000000, -0.0062138000000000, 0.0030291700000000 ] - [ -0.0003444100000000, -0.0013336500000000, 0.0006357600000000 ] - [ 0.0002402500000000, 0.0016421300000000, -0.0007989500000000 ] - [ 0.0002163800000000, 0.0012225400000000, -0.0005969300000000 ] - [ -0.0009079000000000, -0.0063714200000000, -0.0028617300000000 ] - [ 0.0002987300000000, -0.0015524500000000, -0.0005058500000000 ] - [ -0.0002824300000000, 0.0014219500000000, 0.0009287700000000 ] - [ -0.0002605100000000, 0.0009991100000000, 0.0007248100000000 ] - [ 0.0001280800000000, 0.0010635700000000, 0.0004588600000000 ] - [ -0.0009815100000000, 0.0013359600000000, -0.0002259400000000 ] - [ -0.0008156400000000, 0.0004789300000000, -0.0002845900000000 ] - [ 0.0011764000000000, -0.0017022800000000, 0.0010274100000000 ] - [ 0.0011165900000000, 0.0010711200000000, 0.0008616200000000 ] - [ -0.0008779300000000, -0.0010986500000000, -0.0004451200000000 ] - [ 0.0001842100000000, 0.0016833300000000, 0.0001289500000000 ] - [ 0.0012826800000000, 0.0019462200000000, 0.0008102600000000 ] - [ 0.0006308000000000, -0.7110538199999999, -0.0127929000000000 ] - [ -0.0000255800000000, -0.0074727400000000, -0.0002610700000000 ] - [ -0.0000035400000000, 0.0087950300000000, -0.0002501000000000 ] - [ -0.0000132000000000, 0.0052313700000000, -0.0002522800000000 ] - [ 0.0020703900000000, 0.0041439900000000, 0.0019778200000000 ] - [ -0.0069129700000000, 0.0037261600000000, -0.0069851300000000 ] - [ -0.0020691100000000, 0.0041751300000000, -0.0014867000000000 ] - [ 0.0068862900000000, 0.0037465900000000, 0.0074153800000000 ] - [ -0.0071984000000000, 0.2730480900000000, 0.1346988000000000 ] - [ -0.0002577700000000, 0.0038200200000000, 0.0015586800000000 ] - [ 0.0004768900000000, -0.0050208800000000, -0.0016391800000000 ] - [ 0.0002202600000000, -0.0027613500000000, -0.0009590000000000 ] - [ 0.0064096500000000, 0.2599336100000000, -0.1231834500000000 ] - [ 0.0003278900000000, 0.0038337500000000, -0.0013095600000000 ] - [ -0.0004164600000000, -0.0050011100000000, 0.0018808000000000 ] - [ -0.0001548800000000, -0.0027385600000000, 0.0012037000000000 ] - [ -0.0001313500000000, -0.0026430100000000, -0.0001044700000000 ] - [ 0.0011694300000000, -0.0030019800000000, 0.0003443600000000 ] - [ 0.0037838100000000, 0.0035526800000000, -0.0028042200000000 ] - [ -0.0083030900000000, -0.0001144200000000, -0.0028042900000000 ] - [ -0.0032871400000000, 0.0043568000000000, 0.0032290200000000 ] - [ 0.0088141200000000, 0.0006454800000000, 0.0032116800000000 ] - [ 0.0006175700000000, -0.0019077800000000, 0.0005123900000000 ] - [ -0.0006800500000000, -0.0022635400000000, 0.0000569800000000 ] - [ -0.0002875800000000, 0.0864122600000000, 0.0002547800000000 ] - [ 0.0002294100000000, 0.0047772200000000, -0.0000142900000000 ] - [ 0.0002184800000000, -0.0032460400000000, -0.0000154500000000 ] - [ 0.0002208200000000, -0.0026635400000000, -0.0000151700000000 ] - [ 0.0024679300000000, -0.0034887000000000, 0.0053229800000000 ] - [ -0.0010086500000000, -0.0008710300000000, -0.0011396200000000 ] - [ -0.0025766800000000, -0.0034659000000000, -0.0052569600000000 ] - [ 0.0008915600000000, -0.0008783400000000, 0.0011614100000000 ] - [ 0.0000740100000000, 0.0022259200000000, 0.0000026600000000 ] - [ 0.0008147000000000, 0.0834219200000000, 0.0008078700000000 ] - [ 0.0000655700000000, -0.0015364100000000, -0.0000046200000000 ] - [ 0.0000614100000000, -0.0022788800000000, -0.0000076700000000 ] - [ -0.0012224300000000, -0.0017446600000000, -0.0000578800000000 ] - [ 0.0027441400000000, -0.0013486700000000, 0.0014159100000000 ] - [ 0.0007898400000000, -0.0017636400000000, 0.0000949400000000 ] - [ -0.0031720600000000, -0.0013529900000000, -0.0013747000000000 ] - [ -0.0019885100000000, 0.0050335400000000, 0.0094580700000000 ] - [ -0.0005894000000000, 0.0026795000000000, -0.0001233400000000 ] - [ -0.0002910800000000, -0.0023516200000000, -0.0009403800000000 ] - [ 0.0004114400000000, -0.0017693600000000, -0.0002047000000000 ] - [ 0.0015170200000000, 0.0043623800000000, -0.0098791200000000 ] - [ 0.0001065700000000, 0.0019517100000000, -0.0002784400000000 ] - [ -0.0002041500000000, -0.0030920700000000, 0.0005325300000000 ] - [ -0.0008961600000000, -0.0025077200000000, -0.0001956600000000 ] - [ -0.0008339500000000, -0.0021956400000000, 0.0002979800000000 ] - [ 0.0011869100000000, -0.0031788000000000, 0.0023868400000000 ] - [ 0.0019004600000000, -0.0018013200000000, 0.0022714900000000 ] - [ -0.0021496300000000, 0.0004210500000000, -0.0006961600000000 ] - [ -0.0019553400000000, -0.0017577800000000, -0.0025082800000000 ] - [ 0.0020809000000000, 0.0004729800000000, 0.0004715700000000 ] - [ 0.0007753800000000, -0.0021888300000000, -0.0005466500000000 ] - [ -0.0012437400000000, -0.0031564400000000, -0.0026161400000000 ] - [ 0.0018040700000000, -0.0066954700000000, -0.0022596200000000 ] - [ -0.0004340900000000, -0.0004067600000000, 0.0003191600000000 ] - [ -0.0019166200000000, -0.0067069100000000, 0.0027155800000000 ] - [ 0.0003246000000000, -0.0004138500000000, 0.0001607800000000 ] - [ 0.0000716600000000, 0.0048631100000000, -0.0002355200000000 ] - [ 0.0000337700000000, 0.0133964700000000, -0.0002427700000000 ] - [ 0.0000577600000000, -0.0022804600000000, -0.0002393300000000 ] - [ 0.0000548000000000, -0.0030894300000000, -0.0002397900000000 ]- atom: 49 displacement: [ -0.0038840672446515, 0.0000000000000000, 0.0092148804462687 ] forces: - [ 0.0044013700000000, 0.0051167700000000, -0.0014001400000000 ] - [ -0.0007186600000000, -0.0001644400000000, 0.0000182200000000 ] - [ 0.0044013700000000, -0.0051167700000000, -0.0014001400000000 ] - [ -0.0007186600000000, 0.0001644400000000, 0.0000182200000000 ] - [ 0.0040097300000000, 0.0000000000000000, 0.0110827200000000 ] - [ 0.0012740900000000, 0.0000000000000000, 0.0065601600000000 ] - [ 0.0000799900000000, 0.0000000000000000, 0.0003124200000000 ] - [ -0.0003237100000000, 0.0000000000000000, 0.0001008200000000 ] - [ -0.0164955600000000, -0.0134655700000000, 0.0191843100000000 ] - [ 0.0002318100000000, 0.0002389800000000, -0.0027533000000000 ] - [ -0.0009430400000000, 0.0016655700000000, 0.0005155100000000 ] - [ 0.0001354700000000, -0.0006655400000000, -0.0001625000000000 ] - [ -0.0164955600000000, 0.0134655700000000, 0.0191843100000000 ] - [ 0.0002318100000000, -0.0002389800000000, -0.0027533000000000 ] - [ -0.0009430400000000, -0.0016655700000000, 0.0005155100000000 ] - [ 0.0001354700000000, 0.0006655400000000, -0.0001625000000000 ] - [ -0.0138545800000000, -0.0236439500000000, -0.0120631500000000 ] - [ -0.0005652400000000, -0.0024020900000000, -0.0023337900000000 ] - [ 0.0001969200000000, -0.0001074700000000, -0.0001909900000000 ] - [ -0.0003660300000000, -0.0005164900000000, -0.0003579500000000 ] - [ -0.0138545800000000, 0.0236439500000000, -0.0120631500000000 ] - [ -0.0005652400000000, 0.0024020900000000, -0.0023337900000000 ] - [ 0.0001969200000000, 0.0001074700000000, -0.0001909900000000 ] - [ -0.0003660300000000, 0.0005164900000000, -0.0003579500000000 ] - [ 0.0000803100000000, -0.0004883600000000, -0.0000570000000000 ] - [ -0.0000540600000000, 0.0001818000000000, -0.0005800800000000 ] - [ -0.0014894100000000, 0.0011484600000000, 0.0022677600000000 ] - [ -0.0005488300000000, 0.0003428900000000, -0.0024577300000000 ] - [ -0.0014894100000000, -0.0011484600000000, 0.0022677600000000 ] - [ -0.0005488300000000, -0.0003428900000000, -0.0024577300000000 ] - [ 0.0000803100000000, 0.0004883600000000, -0.0000570000000000 ] - [ -0.0000540600000000, -0.0001818000000000, -0.0005800800000000 ] - [ -0.0105861200000000, -0.0127426600000000, 0.0180813900000000 ] - [ 0.0006887000000000, -0.0003254400000000, 0.0000217700000000 ] - [ -0.0000587100000000, 0.0001779300000000, 0.0000528200000000 ] - [ -0.0000284800000000, 0.0001393900000000, -0.0000249800000000 ] - [ -0.0105861200000000, 0.0127426600000000, 0.0180813900000000 ] - [ 0.0006887000000000, 0.0003254400000000, 0.0000217700000000 ] - [ -0.0000587100000000, -0.0001779300000000, 0.0000528200000000 ] - [ -0.0000284800000000, -0.0001393900000000, -0.0000249800000000 ] - [ 0.0006096200000000, -0.0007106000000000, 0.0007837600000000 ] - [ 0.0000939000000000, -0.0004259100000000, 0.0002019000000000 ] - [ -0.0004297000000000, 0.0015572600000000, -0.0001343300000000 ] - [ 0.0000918800000000, 0.0007591700000000, 0.0000520800000000 ] - [ -0.0004297000000000, -0.0015572600000000, -0.0001343300000000 ] - [ 0.0000918800000000, -0.0007591700000000, 0.0000520800000000 ] - [ 0.0006096200000000, 0.0007106000000000, 0.0007837600000000 ] - [ 0.0000939000000000, 0.0004259100000000, 0.0002019000000000 ] - [ 0.1703284900000000, 0.0000000000000000, -0.6580846400000000 ] - [ -0.0045530500000000, 0.0000000000000000, -0.0030573000000000 ] - [ 0.0004573100000000, 0.0000000000000000, -0.0015523200000000 ] - [ -0.0004415200000000, 0.0000000000000000, 0.0000630600000000 ] - [ -0.0017563800000000, 0.0007907100000000, 0.0029037400000000 ] - [ -0.0000679100000000, -0.0039332000000000, -0.0002426100000000 ] - [ -0.0017563800000000, -0.0007907100000000, 0.0029037400000000 ] - [ -0.0000679100000000, 0.0039332000000000, -0.0002426100000000 ] - [ -0.0355643600000000, 0.1248173200000000, 0.1601887500000000 ] - [ 0.0011324600000000, 0.0004043300000000, 0.0008226800000000 ] - [ -0.0001618000000000, 0.0004631900000000, 0.0005408100000000 ] - [ 0.0001930000000000, -0.0001346000000000, 0.0000079100000000 ] - [ -0.0355643600000000, -0.1248173200000000, 0.1601887500000000 ] - [ 0.0011324600000000, -0.0004043300000000, 0.0008226800000000 ] - [ -0.0001618000000000, -0.0004631900000000, 0.0005408100000000 ] - [ 0.0001930000000000, 0.0001346000000000, 0.0000079100000000 ] - [ -0.0003259500000000, 0.0002833400000000, 0.0002377600000000 ] - [ 0.0006669900000000, -0.0007323600000000, 0.0005675500000000 ] - [ 0.0064933200000000, -0.0143412700000000, 0.0069732400000000 ] - [ 0.0048044000000000, -0.0007784100000000, 0.0040445400000000 ] - [ 0.0064933200000000, 0.0143412700000000, 0.0069732400000000 ] - [ 0.0048044000000000, 0.0007784100000000, 0.0040445400000000 ] - [ -0.0003259500000000, -0.0002833400000000, 0.0002377600000000 ] - [ 0.0006669900000000, 0.0007323600000000, 0.0005675500000000 ] - [ -0.1392926800000000, 0.0000000000000000, 0.1254780800000000 ] - [ 0.0023235600000000, 0.0000000000000000, 0.0011207600000000 ] - [ -0.0004261100000000, 0.0000000000000000, 0.0002033200000000 ] - [ 0.0006289500000000, 0.0000000000000000, 0.0000099500000000 ] - [ -0.0005586700000000, 0.0008756700000000, 0.0016043400000000 ] - [ 0.0000715200000000, -0.0000859200000000, -0.0006945100000000 ] - [ -0.0005586700000000, -0.0008756700000000, 0.0016043400000000 ] - [ 0.0000715200000000, 0.0000859200000000, -0.0006945100000000 ] - [ 0.0032065300000000, 0.0000000000000000, 0.0006352800000000 ] - [ 0.0704180500000000, 0.0000000000000000, 0.1763317400000000 ] - [ 0.0001541900000000, 0.0000000000000000, -0.0000547900000000 ] - [ 0.0001407600000000, 0.0000000000000000, 0.0003983700000000 ] - [ 0.0011731900000000, 0.0013548800000000, -0.0014538200000000 ] - [ -0.0001930000000000, 0.0005885600000000, 0.0008707600000000 ] - [ 0.0011731900000000, -0.0013548800000000, -0.0014538200000000 ] - [ -0.0001930000000000, -0.0005885600000000, 0.0008707600000000 ] - [ 0.0052730700000000, -0.0056022100000000, -0.0139224700000000 ] - [ -0.0011313600000000, -0.0006913600000000, -0.0005854900000000 ] - [ -0.0004851100000000, 0.0003756200000000, -0.0007215000000000 ] - [ -0.0001792300000000, 0.0005334100000000, -0.0000554600000000 ] - [ 0.0052730700000000, 0.0056022100000000, -0.0139224700000000 ] - [ -0.0011313600000000, 0.0006913600000000, -0.0005854900000000 ] - [ -0.0004851100000000, -0.0003756200000000, -0.0007215000000000 ] - [ -0.0001792300000000, -0.0005334100000000, -0.0000554600000000 ] - [ 0.0000993200000000, 0.0001599500000000, -0.0007709000000000 ] - [ 0.0005282100000000, 0.0007345900000000, -0.0004515400000000 ] - [ -0.0009410800000000, 0.0009511600000000, -0.0013899200000000 ] - [ 0.0005541800000000, -0.0020643400000000, -0.0016327100000000 ] - [ -0.0009410800000000, -0.0009511600000000, -0.0013899200000000 ] - [ 0.0005541800000000, 0.0020643400000000, -0.0016327100000000 ] - [ 0.0000993200000000, -0.0001599500000000, -0.0007709000000000 ] - [ 0.0005282100000000, -0.0007345900000000, -0.0004515400000000 ] - [ 0.0017204300000000, -0.0039723600000000, -0.0027760000000000 ] - [ 0.0003690300000000, 0.0009355700000000, 0.0007443300000000 ] - [ 0.0017204300000000, 0.0039723600000000, -0.0027760000000000 ] - [ 0.0003690300000000, -0.0009355700000000, 0.0007443300000000 ] - [ -0.0017746000000000, 0.0000000000000000, 0.0020373700000000 ] - [ 0.0093643700000000, 0.0000000000000000, -0.0079577700000000 ] - [ -0.0000310900000000, 0.0000000000000000, -0.0002206300000000 ] - [ 0.0002451600000000, 0.0000000000000000, -0.0003527500000000 ]- atom: 49 displacement: [ 0.0038840672446515, 0.0000000000000000, -0.0092148804462687 ] forces: - [ -0.0041049300000000, -0.0051283700000000, 0.0010796700000000 ] - [ 0.0010234800000000, 0.0001660200000000, -0.0003422300000000 ] - [ -0.0041049300000000, 0.0051283700000000, 0.0010796700000000 ] - [ 0.0010234800000000, -0.0001660200000000, -0.0003422300000000 ] - [ -0.0042440700000000, 0.0000000000000000, -0.0107263300000000 ] - [ -0.0016548000000000, 0.0000000000000000, -0.0062638500000000 ] - [ -0.0003848000000000, 0.0000000000000000, 0.0000062000000000 ] - [ 0.0000225200000000, 0.0000000000000000, 0.0002211800000000 ] - [ 0.0163734500000000, 0.0132345100000000, -0.0191877500000000 ] - [ -0.0002430900000000, -0.0002352100000000, 0.0027467300000000 ] - [ 0.0009464200000000, -0.0016647500000000, -0.0005197800000000 ] - [ -0.0001360400000000, 0.0006645400000000, 0.0001604200000000 ] - [ 0.0163734500000000, -0.0132345100000000, -0.0191877500000000 ] - [ -0.0002430900000000, 0.0002352100000000, 0.0027467300000000 ] - [ 0.0009464200000000, 0.0016647500000000, -0.0005197800000000 ] - [ -0.0001360400000000, -0.0006645400000000, 0.0001604200000000 ] - [ 0.0135447900000000, 0.0229746300000000, 0.0114691200000000 ] - [ 0.0002738600000000, 0.0017863100000000, 0.0017328800000000 ] - [ -0.0005046100000000, -0.0005062200000000, -0.0003953000000000 ] - [ 0.0000643200000000, -0.0000945600000000, -0.0002265100000000 ] - [ 0.0135447900000000, -0.0229746300000000, 0.0114691200000000 ] - [ 0.0002738600000000, -0.0017863100000000, 0.0017328800000000 ] - [ -0.0005046100000000, 0.0005062200000000, -0.0003953000000000 ] - [ 0.0000643200000000, 0.0000945600000000, -0.0002265100000000 ] - [ -0.0000396800000000, 0.0007110000000000, -0.0000701700000000 ] - [ 0.0001009500000000, 0.0000395800000000, 0.0004509500000000 ] - [ 0.0015376400000000, -0.0009267800000000, -0.0023997400000000 ] - [ 0.0006165300000000, -0.0001028000000000, 0.0023309000000000 ] - [ 0.0015376400000000, 0.0009267800000000, -0.0023997400000000 ] - [ 0.0006165300000000, 0.0001028000000000, 0.0023309000000000 ] - [ -0.0000396800000000, -0.0007110000000000, -0.0000701700000000 ] - [ 0.0001009500000000, -0.0000395800000000, 0.0004509500000000 ] - [ 0.0106046300000000, 0.0130229500000000, -0.0179381000000000 ] - [ -0.0007257100000000, 0.0005448600000000, 0.0001117700000000 ] - [ 0.0000143500000000, 0.0000429900000000, 0.0000791600000000 ] - [ -0.0000147800000000, 0.0000830000000000, 0.0001557100000000 ] - [ 0.0106046300000000, -0.0130229500000000, -0.0179381000000000 ] - [ -0.0007257100000000, -0.0005448600000000, 0.0001117700000000 ] - [ 0.0000143500000000, -0.0000429900000000, 0.0000791600000000 ] - [ -0.0000147800000000, -0.0000830000000000, 0.0001557100000000 ] - [ -0.0003078900000000, 0.0001025700000000, -0.0002010900000000 ] - [ 0.0002133500000000, -0.0001880400000000, 0.0003844900000000 ] - [ 0.0007597900000000, -0.0022110800000000, 0.0007362500000000 ] - [ 0.0002151800000000, -0.0013698200000000, 0.0005376200000000 ] - [ 0.0007597900000000, 0.0022110800000000, 0.0007362500000000 ] - [ 0.0002151800000000, 0.0013698200000000, 0.0005376200000000 ] - [ -0.0003078900000000, -0.0001025700000000, -0.0002010900000000 ] - [ 0.0002133500000000, 0.0001880400000000, 0.0003844900000000 ] - [ -0.1788536000000000, 0.0000000000000000, 0.6561356300000000 ] - [ 0.0045309900000000, 0.0000000000000000, 0.0025567200000000 ] - [ -0.0004786500000000, 0.0000000000000000, 0.0010825900000000 ] - [ 0.0004213400000000, 0.0000000000000000, -0.0005463900000000 ] - [ 0.0017860400000000, -0.0007904000000000, -0.0024385900000000 ] - [ 0.0000831700000000, 0.0039795800000000, 0.0007764200000000 ] - [ 0.0017860400000000, 0.0007904000000000, -0.0024385900000000 ] - [ 0.0000831700000000, -0.0039795800000000, 0.0007764200000000 ] - [ 0.0361251500000000, -0.1182978200000000, -0.1567100400000000 ] - [ -0.0010684300000000, -0.0004046300000000, -0.0005688900000000 ] - [ 0.0002206200000000, -0.0004682900000000, -0.0002963400000000 ] - [ -0.0001328200000000, 0.0001290500000000, 0.0002383000000000 ] - [ 0.0361251500000000, 0.1182978200000000, -0.1567100400000000 ] - [ -0.0010684300000000, 0.0004046300000000, -0.0005688900000000 ] - [ 0.0002206200000000, 0.0004682900000000, -0.0002963400000000 ] - [ -0.0001328200000000, -0.0001290500000000, 0.0002383000000000 ] - [ 0.0008231000000000, -0.0010190700000000, 0.0001718300000000 ] - [ -0.0001799600000000, -0.0000055600000000, -0.0001573000000000 ] - [ -0.0059458000000000, 0.0135084900000000, -0.0065269300000000 ] - [ -0.0043464500000000, 0.0000291500000000, -0.0036052000000000 ] - [ -0.0059458000000000, -0.0135084900000000, -0.0065269300000000 ] - [ -0.0043464500000000, -0.0000291500000000, -0.0036052000000000 ] - [ 0.0008231000000000, 0.0010190700000000, 0.0001718300000000 ] - [ -0.0001799600000000, 0.0000055600000000, -0.0001573000000000 ] - [ 0.1501824400000000, 0.0000000000000000, -0.1296159400000000 ] - [ -0.0019030100000000, 0.0000000000000000, -0.0011502100000000 ] - [ 0.0008610500000000, 0.0000000000000000, -0.0002445800000000 ] - [ -0.0002024200000000, 0.0000000000000000, -0.0000466400000000 ] - [ 0.0004257400000000, -0.0008799300000000, -0.0016174000000000 ] - [ -0.0002062700000000, 0.0000884300000000, 0.0007147700000000 ] - [ 0.0004257400000000, 0.0008799300000000, -0.0016174000000000 ] - [ -0.0002062700000000, -0.0000884300000000, 0.0007147700000000 ] - [ -0.0030704200000000, 0.0000000000000000, -0.0006549400000000 ] - [ -0.0733204800000000, 0.0000000000000000, -0.1772183200000000 ] - [ -0.0000170700000000, 0.0000000000000000, 0.0000409700000000 ] - [ -0.0000088000000000, 0.0000000000000000, -0.0004179800000000 ] - [ -0.0016207000000000, -0.0013697700000000, 0.0014842400000000 ] - [ -0.0002317300000000, -0.0005879100000000, -0.0008490700000000 ] - [ -0.0016207000000000, 0.0013697700000000, 0.0014842400000000 ] - [ -0.0002317300000000, 0.0005879100000000, -0.0008490700000000 ] - [ -0.0057707600000000, 0.0063893900000000, 0.0134135800000000 ] - [ 0.0006389800000000, 0.0014260700000000, 0.0001668100000000 ] - [ -0.0000047400000000, 0.0003611200000000, 0.0003117100000000 ] - [ -0.0003127900000000, 0.0002058800000000, -0.0003544200000000 ] - [ -0.0057707600000000, -0.0063893900000000, 0.0134135800000000 ] - [ 0.0006389800000000, -0.0014260700000000, 0.0001668100000000 ] - [ -0.0000047400000000, -0.0003611200000000, 0.0003117100000000 ] - [ -0.0003127900000000, -0.0002058800000000, -0.0003544200000000 ] - [ -0.0001581000000000, -0.0001640100000000, 0.0005299500000000 ] - [ -0.0005922500000000, -0.0007516700000000, 0.0001998500000000 ] - [ 0.0008778800000000, -0.0009537200000000, 0.0011538600000000 ] - [ -0.0005987700000000, 0.0021101700000000, 0.0013674800000000 ] - [ 0.0008778800000000, 0.0009537200000000, 0.0011538600000000 ] - [ -0.0005987700000000, -0.0021101700000000, 0.0013674800000000 ] - [ -0.0001581000000000, 0.0001640100000000, 0.0005299500000000 ] - [ -0.0005922500000000, 0.0007516700000000, 0.0001998500000000 ] - [ -0.0018510600000000, 0.0039803700000000, 0.0032794500000000 ] - [ -0.0004801500000000, -0.0009336000000000, -0.0002674500000000 ] - [ -0.0018510600000000, -0.0039803700000000, 0.0032794500000000 ] - [ -0.0004801500000000, 0.0009336000000000, -0.0002674500000000 ] - [ 0.0018942600000000, 0.0000000000000000, -0.0025009800000000 ] - [ -0.0091715100000000, 0.0000000000000000, 0.0074933100000000 ] - [ 0.0001471600000000, 0.0000000000000000, -0.0002531600000000 ] - [ -0.0001339300000000, 0.0000000000000000, -0.0001205800000000 ]- atom: 57 displacement: [ 0.0099999643502973, 0.0000000000000000, -0.0000267019247058 ] forces: - [ 0.0023738400000000, -0.0009741800000000, -0.0004736400000000 ] - [ -0.0009956500000000, 0.0005382000000000, -0.0002201800000000 ] - [ 0.0005149000000000, 0.0002531800000000, -0.0001373400000000 ] - [ -0.0001587200000000, -0.0001126300000000, -0.0002734900000000 ] - [ -0.0001518200000000, 0.0005943300000000, -0.0015596100000000 ] - [ -0.0012906100000000, -0.0000968400000000, -0.0009027700000000 ] - [ -0.0000404200000000, 0.0000343300000000, 0.0001797400000000 ] - [ -0.0002517100000000, 0.0001691400000000, 0.0001408800000000 ] - [ 0.0024216100000000, -0.0027386500000000, 0.0008667500000000 ] - [ -0.0014924700000000, 0.0006099500000000, -0.0009213400000000 ] - [ 0.0002583000000000, 0.0012428500000000, 0.0002166700000000 ] - [ -0.0005228200000000, -0.0003174700000000, -0.0002185500000000 ] - [ 0.0170882900000000, -0.0013794400000000, -0.0039854700000000 ] - [ -0.0028647300000000, -0.0004918100000000, -0.0017960700000000 ] - [ 0.0003058000000000, 0.0002318600000000, 0.0000805700000000 ] - [ -0.0003080800000000, 0.0002475500000000, -0.0000735700000000 ] - [ -0.0040076000000000, -0.0018641600000000, 0.0002781500000000 ] - [ -0.0021655800000000, -0.0020057000000000, -0.0011651000000000 ] - [ -0.0000082200000000, -0.0001545200000000, -0.0002247200000000 ] - [ -0.0002087600000000, -0.0002841600000000, -0.0003248800000000 ] - [ -0.0025221800000000, 0.0035359300000000, -0.0022308300000000 ] - [ -0.0007432800000000, -0.0000780000000000, -0.0004988600000000 ] - [ 0.0000669000000000, 0.0001165700000000, -0.0001919200000000 ] - [ -0.0004391400000000, 0.0006430000000000, -0.0004044600000000 ] - [ -0.0000174800000000, -0.0002259600000000, -0.0000675500000000 ] - [ -0.0000072400000000, 0.0005886000000000, -0.0000636100000000 ] - [ -0.0004144700000000, 0.0005264800000000, 0.0003748300000000 ] - [ 0.0000849900000000, -0.0002889300000000, -0.0000802800000000 ] - [ -0.0000759000000000, -0.0011365300000000, 0.0013358000000000 ] - [ -0.0003340000000000, 0.0017320900000000, -0.0021348100000000 ] - [ 0.0000394500000000, 0.0001227900000000, -0.0001580100000000 ] - [ 0.0000153600000000, -0.0001953700000000, 0.0000013300000000 ] - [ -0.0008524600000000, -0.0026653400000000, 0.0033524300000000 ] - [ -0.0005410300000000, 0.0000079500000000, -0.0002437300000000 ] - [ 0.0000490600000000, 0.0001738100000000, 0.0000337600000000 ] - [ -0.0000570900000000, 0.0001715900000000, 0.0000225100000000 ] - [ -0.0010294800000000, 0.0035950500000000, 0.0055060900000000 ] - [ -0.0003377300000000, -0.0002710200000000, -0.0001632400000000 ] - [ 0.0000162000000000, -0.0000572100000000, 0.0001346900000000 ] - [ -0.0001219600000000, -0.0000634700000000, 0.0000756200000000 ] - [ 0.0005712200000000, -0.0005764500000000, 0.0005756600000000 ] - [ -0.0002858800000000, 0.0000920700000000, 0.0000716000000000 ] - [ -0.0001834700000000, 0.0004402100000000, -0.0001365300000000 ] - [ -0.0000352600000000, -0.0005415800000000, 0.0002411300000000 ] - [ 0.0004727200000000, 0.0001989100000000, 0.0002093200000000 ] - [ -0.0002679000000000, 0.0003449400000000, -0.0000856800000000 ] - [ 0.0003467400000000, 0.0005740500000000, 0.0003689300000000 ] - [ 0.0000013700000000, 0.0002080000000000, 0.0002245300000000 ] - [ 0.0829359900000000, -0.0063509300000000, -0.0040143500000000 ] - [ -0.0043379400000000, -0.0002852400000000, -0.0008629900000000 ] - [ 0.0005680800000000, 0.0004403700000000, -0.0001996700000000 ] - [ -0.0006034800000000, 0.0001839000000000, -0.0003062600000000 ] - [ -0.0010955300000000, -0.0019270000000000, -0.0012154900000000 ] - [ 0.0020183000000000, 0.0021126700000000, 0.0017108800000000 ] - [ -0.0010556700000000, 0.0008025800000000, -0.0000758500000000 ] - [ 0.0009542000000000, -0.0012165400000000, 0.0012372000000000 ] - [ -0.0988200000000000, 0.0211071000000000, 0.0270204800000000 ] - [ 0.0015478300000000, 0.0001631300000000, 0.0003808100000000 ] - [ -0.0000878200000000, -0.0002336500000000, 0.0000146100000000 ] - [ 0.0001903400000000, -0.0001252100000000, 0.0001027100000000 ] - [ -0.0162886200000000, -0.0002980800000000, -0.0000761600000000 ] - [ 0.0010858500000000, 0.0001825400000000, 0.0001985700000000 ] - [ -0.0002959100000000, -0.0003033800000000, 0.0002398400000000 ] - [ 0.0002619200000000, -0.0000793900000000, 0.0002026700000000 ] - [ 0.0001895900000000, 0.0001575700000000, 0.0001880000000000 ] - [ 0.0004858800000000, -0.0011172500000000, 0.0002428500000000 ] - [ 0.0016847700000000, -0.0024935100000000, 0.0011637500000000 ] - [ 0.0002280300000000, 0.0003524800000000, 0.0003004900000000 ] - [ 0.0048458000000000, 0.0028771700000000, -0.0011851400000000 ] - [ 0.0083074300000000, -0.0023552900000000, 0.0028109100000000 ] - [ 0.0001630400000000, 0.0000417300000000, 0.0002297000000000 ] - [ 0.0002718400000000, 0.0004084900000000, 0.0001791600000000 ] - [ 0.0121212600000000, -0.0294672200000000, -0.0334757600000000 ] - [ 0.0027892200000000, 0.0008461500000000, 0.0000521600000000 ] - [ -0.0001825200000000, -0.0000838800000000, -0.0000160600000000 ] - [ 0.0006034800000000, -0.0002033500000000, -0.0000172200000000 ] - [ -0.0014925600000000, -0.0000460700000000, -0.0010890900000000 ] - [ 0.0008886900000000, 0.0003011400000000, 0.0009667900000000 ] - [ -0.0007488400000000, 0.0000095600000000, -0.0005040800000000 ] - [ 0.0004358000000000, -0.0000955600000000, 0.0003325500000000 ] - [ 0.0020532100000000, -0.0000471000000000, 0.0009718500000000 ] - [ -0.0074098700000000, 0.0178754700000000, 0.0220286700000000 ] - [ 0.0002978200000000, -0.0000210200000000, 0.0001391600000000 ] - [ -0.0001553800000000, -0.0001448500000000, -0.0001420900000000 ] - [ 0.0000097600000000, 0.0008161600000000, -0.0005137100000000 ] - [ -0.0005781500000000, -0.0010079100000000, 0.0006746600000000 ] - [ 0.0003272600000000, -0.0006883200000000, -0.0001315300000000 ] - [ -0.0003437900000000, 0.0004069700000000, 0.0000056300000000 ] - [ 0.0005657000000000, -0.0019898100000000, -0.0039800400000000 ] - [ 0.0005382800000000, 0.0006689300000000, 0.0002988400000000 ] - [ -0.0006066100000000, 0.0003005100000000, -0.0005409900000000 ] - [ 0.0001513600000000, 0.0001411700000000, -0.0000145200000000 ] - [ -0.0008044500000000, 0.0009131100000000, -0.0040746400000000 ] - [ 0.0008018900000000, -0.0003985100000000, 0.0005330300000000 ] - [ -0.0004495800000000, -0.0005747400000000, -0.0002532700000000 ] - [ -0.0000753600000000, -0.0003916500000000, -0.0000983100000000 ] - [ 0.0002531100000000, 0.0006845700000000, -0.0000896200000000 ] - [ -0.0003671900000000, -0.0007327800000000, -0.0003140000000000 ] - [ 0.0002508600000000, -0.0005384200000000, 0.0002495800000000 ] - [ -0.0003667400000000, 0.0011466300000000, -0.0004495400000000 ] - [ 0.0004530600000000, 0.0014251700000000, 0.0013514500000000 ] - [ 0.0000975700000000, -0.0013568700000000, -0.0013851400000000 ] - [ 0.0001889900000000, -0.0004098100000000, -0.0002326100000000 ] - [ -0.0002016500000000, 0.0003770900000000, -0.0002018800000000 ] - [ -0.0006666100000000, -0.0033016300000000, -0.0014102200000000 ] - [ 0.0006653000000000, 0.0002553500000000, 0.0005666200000000 ] - [ -0.0004265000000000, -0.0003682300000000, 0.0000971400000000 ] - [ 0.0003033900000000, -0.0001430000000000, 0.0004253000000000 ] - [ 0.0018037100000000, -0.0005848900000000, 0.0006543600000000 ] - [ 0.0041031100000000, 0.0041616900000000, -0.0037891000000000 ] - [ 0.0001564800000000, 0.0000010700000000, -0.0002021500000000 ] - [ -0.0000309600000000, -0.0002533800000000, -0.0002636600000000 ]- atom: 57 displacement: [ -0.0099999643502973, 0.0000000000000000, 0.0000267019247058 ] forces: - [ -0.0020828800000000, 0.0009871400000000, 0.0001592800000000 ] - [ 0.0013024200000000, -0.0005439500000000, -0.0001031700000000 ] - [ -0.0001979200000000, -0.0002784700000000, -0.0001810500000000 ] - [ 0.0004563600000000, 0.0001101200000000, -0.0000478500000000 ] - [ -0.0001460000000000, -0.0005757100000000, 0.0018815200000000 ] - [ 0.0009878500000000, 0.0001080600000000, 0.0011931600000000 ] - [ -0.0002595200000000, -0.0000403700000000, 0.0001396200000000 ] - [ -0.0000506600000000, -0.0001751700000000, 0.0001790800000000 ] - [ -0.0024707300000000, 0.0027617000000000, -0.0008271500000000 ] - [ 0.0014965100000000, -0.0006006000000000, 0.0009212500000000 ] - [ -0.0002544800000000, -0.0012628600000000, -0.0002170300000000 ] - [ 0.0005204200000000, 0.0003096200000000, 0.0002189800000000 ] - [ -0.0178355100000000, 0.0017410100000000, 0.0046829100000000 ] - [ 0.0028527800000000, 0.0004973300000000, 0.0017906800000000 ] - [ -0.0003052500000000, -0.0002493900000000, -0.0000813200000000 ] - [ 0.0003097600000000, -0.0002554400000000, 0.0000722400000000 ] - [ 0.0037203000000000, 0.0012922800000000, -0.0008403400000000 ] - [ 0.0018719100000000, 0.0014110500000000, 0.0005904900000000 ] - [ -0.0002978000000000, -0.0004626000000000, -0.0003606600000000 ] - [ -0.0000987300000000, -0.0003358000000000, -0.0002630300000000 ] - [ 0.0022302000000000, -0.0029236900000000, 0.0016460500000000 ] - [ 0.0004264200000000, 0.0007014500000000, -0.0000843800000000 ] - [ -0.0003690700000000, 0.0004910700000000, -0.0003926400000000 ] - [ 0.0001373300000000, -0.0000368500000000, -0.0001797100000000 ] - [ 0.0000633200000000, 0.0004432000000000, -0.0000673100000000 ] - [ 0.0000518500000000, -0.0003710200000000, -0.0000657700000000 ] - [ 0.0004610400000000, -0.0003062600000000, -0.0005096300000000 ] - [ -0.0000493500000000, 0.0005025800000000, -0.0000525500000000 ] - [ 0.0001311900000000, 0.0009128300000000, -0.0014648000000000 ] - [ 0.0003788200000000, -0.0019634600000000, 0.0020242600000000 ] - [ 0.0000052300000000, -0.0003465000000000, 0.0000281900000000 ] - [ 0.0000301700000000, -0.0000304200000000, -0.0001331700000000 ] - [ 0.0008182800000000, 0.0028994500000000, -0.0032334000000000 ] - [ 0.0004937000000000, 0.0002194300000000, 0.0003758300000000 ] - [ -0.0000923700000000, 0.0000432500000000, 0.0000999800000000 ] - [ 0.0000122600000000, 0.0000474800000000, 0.0001097200000000 ] - [ 0.0009745200000000, -0.0037975900000000, -0.0053585500000000 ] - [ 0.0002880300000000, 0.0000534400000000, 0.0002962000000000 ] - [ -0.0000580500000000, -0.0001682800000000, -0.0000051200000000 ] - [ 0.0000772700000000, -0.0001624400000000, 0.0000541800000000 ] - [ -0.0002626400000000, -0.0000426600000000, 0.0000095800000000 ] - [ 0.0005925000000000, -0.0007092000000000, 0.0005153000000000 ] - [ 0.0004920600000000, -0.0010551300000000, 0.0007256600000000 ] - [ 0.0003356200000000, -0.0000699000000000, 0.0003408800000000 ] - [ -0.0001671600000000, 0.0004125000000000, 0.0003719000000000 ] - [ 0.0005732300000000, 0.0002723600000000, 0.0006739500000000 ] - [ -0.0000401000000000, 0.0000354300000000, 0.0002168900000000 ] - [ 0.0002996200000000, 0.0003986900000000, 0.0003588200000000 ] - [ -0.0831411900000000, 0.0079265100000000, 0.0047122100000000 ] - [ 0.0043063400000000, 0.0003108800000000, 0.0003852000000000 ] - [ -0.0005821600000000, -0.0004648900000000, -0.0002751600000000 ] - [ 0.0005734700000000, -0.0002016500000000, -0.0001761100000000 ] - [ 0.0011053000000000, 0.0019176300000000, 0.0016914200000000 ] - [ -0.0019932200000000, -0.0021183800000000, -0.0012326900000000 ] - [ 0.0010780700000000, -0.0008073700000000, 0.0005529000000000 ] - [ -0.0009371300000000, 0.0012027800000000, -0.0007702000000000 ] - [ 0.0996650200000000, -0.0229057500000000, -0.0280855200000000 ] - [ -0.0014850500000000, -0.0001784000000000, -0.0001372600000000 ] - [ 0.0001452000000000, 0.0002477300000000, 0.0002376200000000 ] - [ -0.0001301900000000, 0.0001295800000000, 0.0001474600000000 ] - [ 0.0163509700000000, 0.0004680700000000, 0.0004099100000000 ] - [ -0.0010244400000000, -0.0001944900000000, 0.0000530600000000 ] - [ 0.0003564800000000, 0.0003190200000000, -0.0000000200000000 ] - [ -0.0001992900000000, 0.0000915300000000, 0.0000408900000000 ] - [ 0.0003024700000000, -0.0008890300000000, 0.0002269300000000 ] - [ 0.0000016800000000, 0.0003919700000000, 0.0001626000000000 ] - [ -0.0012053100000000, 0.0017532200000000, -0.0007507700000000 ] - [ 0.0002836000000000, -0.0010903400000000, 0.0001024200000000 ] - [ -0.0042934200000000, -0.0021355600000000, 0.0015618000000000 ] - [ -0.0079658500000000, 0.0031487100000000, -0.0024451300000000 ] - [ 0.0003298600000000, 0.0007005800000000, 0.0001775800000000 ] - [ 0.0002205700000000, 0.0003393400000000, 0.0002355900000000 ] - [ -0.0114912500000000, 0.0290972000000000, 0.0329251500000000 ] - [ -0.0023508400000000, -0.0008656000000000, -0.0000980000000000 ] - [ 0.0006144500000000, 0.0000941300000000, -0.0000243700000000 ] - [ -0.0001704900000000, 0.0002116300000000, -0.0000226600000000 ] - [ 0.0013597400000000, 0.0000448100000000, 0.0011095400000000 ] - [ -0.0010150400000000, -0.0002987700000000, -0.0009445800000000 ] - [ 0.0006162100000000, -0.0000024800000000, 0.0005301700000000 ] - [ -0.0005676000000000, 0.0000959300000000, -0.0003150400000000 ] - [ -0.0019172400000000, 0.0000390300000000, -0.0009866500000000 ] - [ 0.0075994600000000, -0.0179086200000000, -0.0222695300000000 ] - [ -0.0001593400000000, 0.0000268300000000, -0.0001525900000000 ] - [ 0.0002856500000000, 0.0001516100000000, 0.0001206600000000 ] - [ -0.0004395500000000, -0.0008097800000000, 0.0005537500000000 ] - [ 0.0001434900000000, 0.0010131400000000, -0.0006394100000000 ] - [ -0.0007596900000000, 0.0006895900000000, 0.0001729600000000 ] - [ -0.0000837200000000, -0.0004011700000000, 0.0000371900000000 ] - [ -0.0010418600000000, 0.0027078300000000, 0.0035370200000000 ] - [ -0.0010189000000000, 0.0000617700000000, -0.0007000600000000 ] - [ 0.0001148300000000, 0.0004474800000000, 0.0001307300000000 ] - [ -0.0006413800000000, 0.0006047500000000, -0.0003959900000000 ] - [ 0.0003089200000000, -0.0016635000000000, 0.0036986400000000 ] - [ -0.0012866200000000, -0.0003499300000000, -0.0009425100000000 ] - [ -0.0000424600000000, -0.0001539500000000, -0.0001570000000000 ] - [ -0.0004126400000000, -0.0003383400000000, -0.0003061100000000 ] - [ -0.0003085000000000, -0.0006769200000000, -0.0001595900000000 ] - [ 0.0003062800000000, 0.0007380100000000, 0.0000666900000000 ] - [ -0.0003127600000000, 0.0005354500000000, -0.0004985500000000 ] - [ 0.0003071300000000, -0.0011495600000000, 0.0002084400000000 ] - [ -0.0005043400000000, -0.0014192600000000, -0.0015928900000000 ] - [ -0.0001662300000000, 0.0013573900000000, 0.0011468300000000 ] - [ -0.0002478300000000, 0.0004169900000000, -0.0000122500000000 ] - [ 0.0001431200000000, -0.0003668000000000, -0.0000406000000000 ] - [ 0.0005412400000000, 0.0033447400000000, 0.0018955700000000 ] - [ -0.0007775000000000, -0.0002547900000000, -0.0000908700000000 ] - [ 0.0003202300000000, 0.0003858800000000, 0.0003677800000000 ] - [ -0.0004181000000000, 0.0001425700000000, 0.0000506800000000 ] - [ -0.0016812600000000, 0.0005700800000000, -0.0011258500000000 ] - [ -0.0040663200000000, -0.0042376400000000, 0.0033726500000000 ] - [ -0.0000398000000000, 0.0000068700000000, -0.0002712200000000 ] - [ 0.0001460300000000, 0.0002639700000000, -0.0002108300000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0022217400000000, -0.0033751100000000, -0.0002152500000000 ] - [ 0.0009370800000000, -0.0000986800000000, -0.0001705700000000 ] - [ 0.0018652600000000, -0.0040451800000000, -0.0000327400000000 ] - [ -0.0003228800000000, -0.0005151100000000, -0.0002474900000000 ] - [ 0.0003326400000000, 0.0040737100000000, 0.0003252900000000 ] - [ -0.0009960300000000, 0.0017979800000000, -0.0019573600000000 ] - [ -0.0002596100000000, -0.0012967300000000, 0.0000984700000000 ] - [ -0.0000797800000000, -0.0013302200000000, 0.0001861700000000 ] - [ -0.0073926300000000, -0.0003278100000000, 0.0046715700000000 ] - [ 0.0011876400000000, 0.0010520300000000, 0.0005285800000000 ] - [ 0.0008964000000000, -0.0045910400000000, 0.0000960700000000 ] - [ -0.0006409100000000, -0.0013358500000000, 0.0001174800000000 ] - [ 0.0029239400000000, 0.0076084200000000, -0.0029698900000000 ] - [ -0.0018377100000000, 0.0022403100000000, -0.0003045500000000 ] - [ 0.0000136400000000, -0.0033818900000000, -0.0003378200000000 ] - [ 0.0004234900000000, -0.0017332600000000, -0.0002141200000000 ] - [ 0.0006984400000000, 0.0059442200000000, 0.0024830200000000 ] - [ 0.0005624100000000, 0.0027156200000000, 0.0004114700000000 ] - [ -0.0005827400000000, -0.0012918600000000, -0.0004774700000000 ] - [ -0.0005472000000000, -0.0012466600000000, -0.0004388200000000 ] - [ 0.0024297300000000, -0.0007613200000000, 0.0004242200000000 ] - [ -0.0015750200000000, 0.0016202400000000, -0.0005435800000000 ] - [ 0.0000935700000000, -0.0006015700000000, -0.0001588300000000 ] - [ 0.0003566400000000, -0.0007384600000000, -0.0001167500000000 ] - [ -0.0001354300000000, -0.0002288600000000, -0.0002910800000000 ] - [ 0.0003869600000000, -0.0005207400000000, 0.0000159600000000 ] - [ 0.0004671500000000, -0.0004374500000000, -0.0005658900000000 ] - [ -0.0008789200000000, -0.0008305800000000, -0.0007770400000000 ] - [ 0.0001005300000000, -0.0002891800000000, -0.0000106700000000 ] - [ 0.0016700500000000, -0.0005244100000000, 0.0018387900000000 ] - [ 0.0000308000000000, -0.0007151400000000, 0.0002810800000000 ] - [ -0.0002393100000000, -0.0008405800000000, 0.0002474200000000 ] - [ 0.0016281200000000, 0.0049862500000000, -0.0028326000000000 ] - [ -0.0000695300000000, 0.0010369700000000, -0.0002386500000000 ] - [ -0.0001843000000000, -0.0007253000000000, 0.0005584000000000 ] - [ -0.0001460400000000, -0.0004909000000000, 0.0004377600000000 ] - [ 0.0008411200000000, -0.0013847900000000, -0.0026962300000000 ] - [ -0.0005413900000000, 0.0004789600000000, 0.0004125700000000 ] - [ 0.0001836300000000, -0.0009184400000000, -0.0004026700000000 ] - [ 0.0001038100000000, -0.0006748200000000, -0.0002423700000000 ] - [ -0.0000504400000000, -0.0008924300000000, -0.0000600900000000 ] - [ 0.0007049400000000, -0.0010294900000000, 0.0005544700000000 ] - [ 0.0008667200000000, -0.0012791700000000, 0.0009190100000000 ] - [ -0.0003100000000000, -0.0002621600000000, 0.0000275700000000 ] - [ 0.0000606900000000, 0.0006941100000000, -0.0002652100000000 ] - [ 0.0007433600000000, 0.0014645900000000, 0.0007376500000000 ] - [ 0.0000017900000000, -0.0005429800000000, 0.0003088300000000 ] - [ -0.0004027500000000, -0.0005867900000000, 0.0000499800000000 ] - [ -0.0055928700000000, 0.2601954700000000, 0.1238520800000000 ] - [ 0.0002424900000000, 0.0038403000000000, 0.0003179800000000 ] - [ -0.0000432900000000, -0.0050252300000000, 0.0002594400000000 ] - [ 0.0000368700000000, -0.0027656700000000, -0.0003549500000000 ] - [ -0.0011732700000000, -0.0017707000000000, -0.0013036800000000 ] - [ 0.0043669600000000, 0.0004586500000000, 0.0043429000000000 ] - [ 0.0012647900000000, -0.0021944500000000, 0.0005822300000000 ] - [ -0.0022520900000000, -0.0031791000000000, -0.0015185400000000 ] - [ 0.0210448700000000, -0.3191902000000000, -0.1713425700000000 ] - [ 0.0001984700000000, -0.0022187200000000, -0.0007202700000000 ] - [ -0.0002111900000000, 0.0027528300000000, 0.0010249200000000 ] - [ -0.0000962000000000, 0.0014969500000000, 0.0007351100000000 ] - [ 0.0004380600000000, 0.0453174100000000, 0.0130124200000000 ] - [ -0.0001564800000000, -0.0017336800000000, 0.0007919700000000 ] - [ 0.0003356600000000, 0.0031092500000000, -0.0010923800000000 ] - [ 0.0001135300000000, 0.0014097800000000, -0.0004087400000000 ] - [ 0.0007107600000000, 0.0007782900000000, 0.0003249000000000 ] - [ -0.0005007300000000, 0.0010834300000000, -0.0001275900000000 ] - [ -0.0021708000000000, 0.0006281100000000, -0.0001199100000000 ] - [ 0.0029375900000000, -0.0002968200000000, 0.0008136600000000 ] - [ 0.0031184400000000, -0.0023108600000000, -0.0015703600000000 ] - [ -0.0064552000000000, -0.0010490900000000, -0.0021172600000000 ] - [ 0.0002260000000000, 0.0016978500000000, 0.0000559400000000 ] - [ 0.0006469500000000, 0.0017474900000000, 0.0001998100000000 ] - [ -0.0114820700000000, -0.0004732900000000, 0.0160123200000000 ] - [ 0.0001082000000000, -0.0024187100000000, -0.0003218900000000 ] - [ 0.0003714000000000, 0.0018164000000000, -0.0001025200000000 ] - [ 0.0001241500000000, 0.0014253600000000, -0.0000361700000000 ] - [ -0.0015337900000000, 0.0014767500000000, -0.0040865300000000 ] - [ 0.0005361900000000, 0.0003379900000000, 0.0007995600000000 ] - [ 0.0007343300000000, 0.0014698200000000, 0.0015879700000000 ] - [ -0.0004911400000000, 0.0004988100000000, -0.0003819800000000 ] - [ -0.0002954300000000, -0.0011908100000000, -0.0001897400000000 ] - [ 0.0018686800000000, -0.0019479800000000, 0.0137390600000000 ] - [ 0.0000935700000000, 0.0008183000000000, 0.0000276600000000 ] - [ -0.0000235200000000, 0.0012578500000000, -0.0001903800000000 ] - [ 0.0001680600000000, 0.0003863300000000, 0.0002350700000000 ] - [ -0.0019250300000000, 0.0001436800000000, -0.0009109300000000 ] - [ -0.0009577500000000, 0.0012703200000000, 0.0000932200000000 ] - [ 0.0009112400000000, 0.0010636100000000, 0.0003602400000000 ] - [ -0.0010023500000000, 0.0009323400000000, 0.0000469400000000 ] - [ 0.0005632300000000, -0.0001217600000000, 0.0000424700000000 ] - [ -0.0001432600000000, 0.0019315200000000, 0.0005132900000000 ] - [ -0.0005709700000000, 0.0013767600000000, -0.0002154600000000 ] - [ -0.0021276800000000, -0.0049620800000000, 0.0057796700000000 ] - [ -0.0001331100000000, -0.0020861300000000, -0.0000646800000000 ] - [ -0.0001755400000000, 0.0011422200000000, -0.0005523100000000 ] - [ 0.0000626600000000, 0.0008038900000000, -0.0002451400000000 ] - [ 0.0005076200000000, 0.0008457900000000, -0.0000186700000000 ] - [ -0.0011812300000000, 0.0010927200000000, -0.0011885000000000 ] - [ -0.0007103800000000, 0.0008567600000000, -0.0010254700000000 ] - [ 0.0007071000000000, 0.0011122700000000, -0.0000086600000000 ] - [ 0.0013992500000000, 0.0006139500000000, 0.0014554100000000 ] - [ -0.0013827100000000, -0.0016603500000000, -0.0003541500000000 ] - [ -0.0004419100000000, 0.0012657500000000, 0.0002613400000000 ] - [ 0.0003438300000000, 0.0019483700000000, 0.0008751200000000 ] - [ -0.0043382000000000, 0.0100950000000000, 0.0052390600000000 ] - [ 0.0001924700000000, -0.0000975700000000, 0.0001940200000000 ] - [ 0.0011118300000000, 0.0034818400000000, -0.0009137400000000 ] - [ -0.0002704300000000, 0.0005361600000000, 0.0002480500000000 ] - [ -0.0000790100000000, -0.0021957800000000, -0.0005068700000000 ] - [ 0.0012763600000000, -0.0044263500000000, -0.0005842300000000 ] - [ 0.0001049100000000, 0.0012235100000000, -0.0002069500000000 ] - [ -0.0000451100000000, 0.0017069900000000, -0.0002067400000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0026188000000000, 0.0035738400000000, -0.0001198000000000 ] - [ -0.0006370900000000, 0.0001043700000000, -0.0001489100000000 ] - [ -0.0015798600000000, 0.0040725800000000, -0.0002863300000000 ] - [ 0.0006275200000000, 0.0005107800000000, -0.0000765800000000 ] - [ -0.0006163900000000, -0.0040912300000000, 0.0000340200000000 ] - [ 0.0006827900000000, -0.0017907600000000, 0.0022771200000000 ] - [ -0.0000440600000000, 0.0012930000000000, 0.0002212100000000 ] - [ -0.0002223800000000, 0.0013250700000000, 0.0001359900000000 ] - [ 0.0074671000000000, 0.0002814700000000, -0.0047260000000000 ] - [ -0.0011943900000000, -0.0010601700000000, -0.0005324400000000 ] - [ -0.0008957900000000, 0.0045980000000000, -0.0000971100000000 ] - [ 0.0006399300000000, 0.0013359700000000, -0.0001187500000000 ] - [ -0.0030662000000000, -0.0075181300000000, 0.0031271600000000 ] - [ 0.0018412700000000, -0.0022252700000000, 0.0003066500000000 ] - [ -0.0000067400000000, 0.0033854000000000, 0.0003351000000000 ] - [ -0.0004253400000000, 0.0017259800000000, 0.0002122100000000 ] - [ -0.0009915300000000, -0.0065550600000000, -0.0030853300000000 ] - [ -0.0008814200000000, -0.0033260400000000, -0.0010034800000000 ] - [ 0.0002749300000000, 0.0006763800000000, -0.0001079000000000 ] - [ 0.0002433200000000, 0.0006335800000000, -0.0001458900000000 ] - [ -0.0027372100000000, 0.0013618100000000, -0.0010001600000000 ] - [ 0.0012675800000000, -0.0010143100000000, -0.0000423100000000 ] - [ -0.0003979000000000, 0.0012086300000000, -0.0004250200000000 ] - [ -0.0006583900000000, 0.0013449200000000, -0.0004657700000000 ] - [ 0.0001749900000000, 0.0004531000000000, 0.0001647800000000 ] - [ -0.0003433500000000, 0.0007447000000000, -0.0001421800000000 ] - [ -0.0004240100000000, 0.0006602200000000, 0.0004370500000000 ] - [ 0.0009300200000000, 0.0010520000000000, 0.0006547900000000 ] - [ -0.0000584600000000, 0.0000718000000000, -0.0001232200000000 ] - [ -0.0016150100000000, 0.0003131300000000, -0.0019731600000000 ] - [ 0.0000102200000000, 0.0004913900000000, -0.0004088600000000 ] - [ 0.0002836000000000, 0.0006162600000000, -0.0003730100000000 ] - [ -0.0016741800000000, -0.0047744600000000, 0.0029780200000000 ] - [ 0.0000269500000000, -0.0008101300000000, 0.0003634500000000 ] - [ 0.0001417500000000, 0.0009441800000000, -0.0004275400000000 ] - [ 0.0001034300000000, 0.0007107600000000, -0.0003081400000000 ] - [ -0.0008803300000000, 0.0011682700000000, 0.0028328600000000 ] - [ 0.0004976400000000, -0.0007004300000000, -0.0002830200000000 ] - [ -0.0002249800000000, 0.0006929500000000, 0.0005293000000000 ] - [ -0.0001448700000000, 0.0004488000000000, 0.0003679500000000 ] - [ 0.0003523700000000, 0.0002843200000000, 0.0006426000000000 ] - [ -0.0004002100000000, 0.0004192200000000, 0.0000294900000000 ] - [ -0.0005601800000000, 0.0006634000000000, -0.0003370100000000 ] - [ 0.0006155400000000, -0.0003534900000000, 0.0005579200000000 ] - [ 0.0002512400000000, -0.0000714400000000, 0.0008411700000000 ] - [ -0.0004366900000000, -0.0008481500000000, -0.0001535500000000 ] - [ 0.0003005400000000, 0.0011520900000000, 0.0002734300000000 ] - [ 0.0007070800000000, 0.0011959500000000, 0.0005344600000000 ] - [ 0.0065053000000000, -0.2727895700000000, -0.1350355700000000 ] - [ -0.0002692700000000, -0.0038323400000000, -0.0008025800000000 ] - [ 0.0000278700000000, 0.0050139500000000, -0.0007359900000000 ] - [ -0.0000585000000000, 0.0027527700000000, -0.0001322700000000 ] - [ 0.0011856900000000, 0.0017832300000000, 0.0017823400000000 ] - [ -0.0043268800000000, -0.0004386800000000, -0.0038342000000000 ] - [ -0.0012550600000000, 0.0021932900000000, -0.0001064600000000 ] - [ 0.0022884500000000, 0.0031613100000000, 0.0020222300000000 ] - [ -0.0220343200000000, 0.3328530700000000, 0.1826587500000000 ] - [ -0.0001361100000000, 0.0022025200000000, 0.0009624100000000 ] - [ 0.0002692600000000, -0.0027606600000000, -0.0007806700000000 ] - [ 0.0001552000000000, -0.0015028700000000, -0.0004872200000000 ] - [ -0.0003963000000000, -0.0470097400000000, -0.0129604400000000 ] - [ 0.0002178300000000, 0.0017410800000000, -0.0005452100000000 ] - [ -0.0002776400000000, -0.0030920900000000, 0.0013311900000000 ] - [ -0.0000521200000000, -0.0013912200000000, 0.0006482800000000 ] - [ -0.0002141400000000, -0.0015127500000000, 0.0000805900000000 ] - [ 0.0009884400000000, -0.0018194800000000, 0.0005272200000000 ] - [ 0.0026703500000000, -0.0013600300000000, 0.0005231800000000 ] - [ -0.0024672400000000, -0.0004337300000000, -0.0004116600000000 ] - [ -0.0026111400000000, 0.0030429700000000, 0.0019883400000000 ] - [ 0.0069537100000000, 0.0017515600000000, 0.0025347400000000 ] - [ 0.0002706600000000, -0.0009598600000000, 0.0003509200000000 ] - [ -0.0001599800000000, -0.0010074900000000, 0.0002057800000000 ] - [ 0.0120347500000000, 0.0005630000000000, -0.0162566700000000 ] - [ 0.0003290900000000, 0.0024190000000000, 0.0002888600000000 ] - [ 0.0000601700000000, -0.0018116100000000, 0.0000684800000000 ] - [ 0.0003047500000000, -0.0014214800000000, 0.0000038600000000 ] - [ 0.0013925100000000, -0.0014700500000000, 0.0040663100000000 ] - [ -0.0006691600000000, -0.0003400500000000, -0.0007877200000000 ] - [ -0.0008687400000000, -0.0014697200000000, -0.0015853900000000 ] - [ 0.0003669100000000, -0.0004985400000000, 0.0004043300000000 ] - [ 0.0004299100000000, 0.0011890500000000, 0.0001759600000000 ] - [ -0.0017703300000000, 0.0021388800000000, -0.0138554000000000 ] - [ 0.0000430800000000, -0.0008156100000000, -0.0000376300000000 ] - [ 0.0001534700000000, -0.0012548400000000, 0.0001744500000000 ] - [ -0.0005968000000000, -0.0003944000000000, -0.0002031100000000 ] - [ 0.0014883900000000, -0.0001497400000000, 0.0009406200000000 ] - [ 0.0005263300000000, -0.0012676800000000, -0.0000582500000000 ] - [ -0.0013507300000000, -0.0010593100000000, -0.0003298000000000 ] - [ 0.0005080200000000, -0.0001839900000000, -0.0004538500000000 ] - [ -0.0010513600000000, 0.0008616900000000, -0.0004482800000000 ] - [ -0.0003465300000000, -0.0011950900000000, -0.0009170400000000 ] - [ 0.0000795300000000, -0.0006381400000000, -0.0001884400000000 ] - [ 0.0016352800000000, 0.0041988800000000, -0.0062112000000000 ] - [ -0.0003572800000000, 0.0013423300000000, -0.0003394600000000 ] - [ -0.0003148600000000, -0.0018777200000000, 0.0001478400000000 ] - [ -0.0005536200000000, -0.0015383600000000, -0.0001592500000000 ] - [ -0.0005649100000000, -0.0008657100000000, -0.0002168800000000 ] - [ 0.0011146300000000, -0.0011111300000000, 0.0009427000000000 ] - [ 0.0006566100000000, -0.0008623600000000, 0.0007852200000000 ] - [ -0.0007707700000000, -0.0011024100000000, -0.0002418400000000 ] - [ -0.0014511300000000, -0.0006098400000000, -0.0016967300000000 ] - [ 0.0013234200000000, 0.0016578300000000, 0.0000986600000000 ] - [ 0.0003867900000000, -0.0012568900000000, -0.0005044400000000 ] - [ -0.0004098200000000, -0.0019379300000000, -0.0011231100000000 ] - [ 0.0041827800000000, -0.0100010200000000, -0.0047049000000000 ] - [ -0.0003038400000000, 0.0000920000000000, 0.0002794000000000 ] - [ -0.0012414300000000, -0.0035077800000000, 0.0014072600000000 ] - [ 0.0001599200000000, -0.0005345800000000, 0.0002276800000000 ] - [ 0.0001796000000000, 0.0021985100000000, 0.0000309900000000 ] - [ -0.0011151400000000, 0.0044711900000000, 0.0000812200000000 ] - [ 0.0000095800000000, -0.0012165200000000, -0.0002659700000000 ] - [ 0.0001552000000000, -0.0017003500000000, -0.0002674300000000 ]- atom: 57 displacement: [ -0.0038840672446515, 0.0000000000000000, 0.0092148804462687 ] forces: - [ -0.0020478200000000, -0.0016160200000000, 0.0016981700000000 ] - [ 0.0007448000000000, -0.0001313200000000, -0.0002543800000000 ] - [ -0.0001041000000000, -0.0005962100000000, 0.0000502500000000 ] - [ 0.0001253400000000, -0.0002079400000000, -0.0001955100000000 ] - [ -0.0024820800000000, 0.0029511100000000, -0.0026657100000000 ] - [ -0.0000079200000000, 0.0008979600000000, -0.0027729500000000 ] - [ -0.0002370400000000, -0.0005365100000000, 0.0001218900000000 ] - [ -0.0000954800000000, -0.0004694800000000, 0.0001726200000000 ] - [ -0.0007868700000000, 0.0036550300000000, -0.0002522800000000 ] - [ 0.0005095600000000, 0.0004907800000000, 0.0007240800000000 ] - [ 0.0007578800000000, -0.0025619600000000, -0.0001165100000000 ] - [ -0.0002919800000000, -0.0003867400000000, 0.0001943600000000 ] - [ -0.0089360500000000, 0.0011478100000000, 0.0074034400000000 ] - [ -0.0005478200000000, 0.0007814400000000, 0.0009781800000000 ] - [ 0.0001612100000000, -0.0009619200000000, -0.0001943300000000 ] - [ 0.0001457100000000, -0.0008115800000000, -0.0000469900000000 ] - [ 0.0035934000000000, 0.0042945200000000, 0.0017380300000000 ] - [ 0.0004580200000000, 0.0013420700000000, 0.0006078000000000 ] - [ -0.0003841100000000, -0.0007173400000000, -0.0003862200000000 ] - [ -0.0002713100000000, -0.0006367100000000, -0.0003410500000000 ] - [ 0.0033743200000000, -0.0041108800000000, 0.0029428000000000 ] - [ -0.0008416300000000, 0.0006589400000000, 0.0002056300000000 ] - [ -0.0001418800000000, 0.0000678200000000, -0.0002741200000000 ] - [ 0.0000971900000000, -0.0001608600000000, -0.0002309300000000 ] - [ 0.0001114100000000, 0.0000511300000000, -0.0003696600000000 ] - [ 0.0000725900000000, -0.0001190100000000, 0.0001543900000000 ] - [ 0.0005487500000000, -0.0004227700000000, -0.0007598600000000 ] - [ -0.0003859200000000, -0.0005984600000000, 0.0000551200000000 ] - [ 0.0001850900000000, 0.0003889900000000, -0.0012887000000000 ] - [ -0.0002005600000000, -0.0001668800000000, 0.0012223500000000 ] - [ 0.0000192500000000, -0.0004647100000000, 0.0000515400000000 ] - [ -0.0000572400000000, -0.0003846900000000, 0.0001427200000000 ] - [ 0.0027498200000000, 0.0057237300000000, -0.0046700300000000 ] - [ -0.0002553500000000, 0.0005905800000000, 0.0000299100000000 ] - [ -0.0000754100000000, -0.0002145200000000, 0.0002440300000000 ] - [ -0.0000757600000000, -0.0001295500000000, 0.0002351400000000 ] - [ 0.0017836000000000, -0.0039478700000000, -0.0065717500000000 ] - [ -0.0005287300000000, 0.0000909400000000, 0.0002896400000000 ] - [ 0.0001291500000000, -0.0003648200000000, -0.0001576800000000 ] - [ 0.0000089600000000, -0.0003347100000000, -0.0000174900000000 ] - [ 0.0000913500000000, -0.0006231700000000, -0.0000015400000000 ] - [ 0.0002815400000000, -0.0004817700000000, 0.0003974300000000 ] - [ 0.0004500000000000, -0.0010095300000000, 0.0007574700000000 ] - [ -0.0000444900000000, -0.0006227700000000, 0.0002002800000000 ] - [ -0.0006245300000000, -0.0005760500000000, 0.0001446800000000 ] - [ 0.0002959100000000, 0.0008549800000000, 0.0004818700000000 ] - [ -0.0000047800000000, -0.0000973600000000, 0.0002056900000000 ] - [ -0.0000492100000000, -0.0000638500000000, 0.0002173400000000 ] - [ -0.0348792200000000, 0.1183734600000000, 0.1571959700000000 ] - [ 0.0010307400000000, 0.0014412500000000, 0.0004267300000000 ] - [ -0.0001049800000000, -0.0018047400000000, 0.0002141900000000 ] - [ 0.0000939800000000, -0.0010784300000000, -0.0003845400000000 ] - [ -0.0005382100000000, -0.0014584000000000, -0.0008760200000000 ] - [ -0.0004096400000000, -0.0002901100000000, -0.0016864300000000 ] - [ 0.0008164900000000, -0.0006991900000000, -0.0001176200000000 ] - [ -0.0004860500000000, -0.0018318300000000, -0.0005287700000000 ] - [ 0.0640664500000000, -0.1682714400000000, -0.1972658300000000 ] - [ -0.0003187600000000, -0.0008422300000000, -0.0003307100000000 ] - [ -0.0000269000000000, 0.0009263400000000, 0.0003718700000000 ] - [ -0.0000500400000000, 0.0006113800000000, 0.0003901700000000 ] - [ 0.0061243100000000, -0.0116238100000000, -0.0133260600000000 ] - [ -0.0003088300000000, -0.0006904100000000, 0.0003038700000000 ] - [ 0.0002663600000000, 0.0012413700000000, -0.0005111200000000 ] - [ 0.0000172300000000, 0.0005242200000000, -0.0000399800000000 ] - [ 0.0003471200000000, -0.0001893200000000, 0.0003129200000000 ] - [ -0.0001490000000000, 0.0003631200000000, -0.0000301300000000 ] - [ -0.0019896800000000, 0.0025746200000000, -0.0014163700000000 ] - [ 0.0009602800000000, -0.0002832100000000, -0.0005269400000000 ] - [ -0.0020730200000000, -0.0025964300000000, -0.0004316900000000 ] - [ -0.0035377600000000, 0.0005507000000000, -0.0027370100000000 ] - [ 0.0003476600000000, 0.0010177200000000, 0.0001562700000000 ] - [ 0.0003217900000000, 0.0008463000000000, 0.0001419800000000 ] - [ -0.0238328000000000, 0.0322591100000000, 0.0258451400000000 ] - [ -0.0002946100000000, -0.0010951300000000, -0.0004859100000000 ] - [ 0.0004125700000000, 0.0006660300000000, -0.0000821400000000 ] - [ 0.0000890900000000, 0.0005684600000000, -0.0000352300000000 ] - [ 0.0002810300000000, -0.0007498900000000, 0.0010617000000000 ] - [ 0.0003053800000000, 0.0002266800000000, 0.0005702100000000 ] - [ 0.0002590900000000, 0.0006175600000000, 0.0003026200000000 ] - [ -0.0002473500000000, 0.0001850300000000, -0.0000223600000000 ] - [ -0.0006603300000000, -0.0004871200000000, -0.0000332900000000 ] - [ 0.0120519100000000, 0.0210265600000000, 0.0094972200000000 ] - [ 0.0000587700000000, 0.0003227900000000, 0.0000364900000000 ] - [ 0.0000267700000000, 0.0004551900000000, -0.0001670700000000 ] - [ 0.0001983600000000, 0.0004876500000000, 0.0008893900000000 ] - [ -0.0004250900000000, 0.0001269100000000, -0.0001236900000000 ] - [ -0.0007299700000000, 0.0007300200000000, 0.0003606400000000 ] - [ 0.0000395200000000, 0.0005745400000000, 0.0001211200000000 ] - [ -0.0017168100000000, 0.0019773700000000, 0.0041454800000000 ] - [ 0.0004745600000000, 0.0004616200000000, 0.0001018200000000 ] - [ -0.0002777300000000, 0.0010742900000000, 0.0002812800000000 ] - [ -0.0003010100000000, 0.0006890800000000, -0.0002437300000000 ] - [ -0.0029858900000000, -0.0019681800000000, 0.0116368800000000 ] - [ 0.0001002000000000, -0.0012362100000000, -0.0000668300000000 ] - [ -0.0001627200000000, 0.0002070900000000, -0.0002419500000000 ] - [ -0.0001371400000000, 0.0001137600000000, -0.0002586200000000 ] - [ 0.0002050500000000, 0.0005681600000000, -0.0001591300000000 ] - [ -0.0002022100000000, 0.0001761900000000, 0.0004388300000000 ] - [ -0.0001104600000000, 0.0001159200000000, -0.0002930600000000 ] - [ -0.0000738300000000, 0.0005328100000000, 0.0004909600000000 ] - [ 0.0011466200000000, 0.0009039000000000, 0.0007189500000000 ] - [ -0.0012491300000000, 0.0003255400000000, 0.0014569800000000 ] - [ -0.0002169600000000, 0.0005134700000000, 0.0001461500000000 ] - [ -0.0000366700000000, 0.0007758400000000, 0.0003078300000000 ] - [ -0.0022191500000000, 0.0072756000000000, 0.0022834700000000 ] - [ -0.0000901600000000, -0.0002275900000000, 0.0000569100000000 ] - [ 0.0000114500000000, 0.0005512800000000, 0.0003841100000000 ] - [ -0.0002566100000000, 0.0003955600000000, 0.0001484000000000 ] - [ 0.0005340300000000, -0.0008624600000000, -0.0009328900000000 ] - [ -0.0067804700000000, -0.0056917400000000, 0.0029178000000000 ] - [ 0.0001040000000000, 0.0004799200000000, -0.0002545600000000 ] - [ -0.0000284200000000, 0.0006635900000000, -0.0002038400000000 ]- atom: 57 displacement: [ 0.0038840672446515, 0.0000000000000000, -0.0092148804462687 ] forces: - [ 0.0023376400000000, 0.0016126600000000, -0.0019883000000000 ] - [ -0.0004400100000000, 0.0001297300000000, -0.0000675800000000 ] - [ 0.0004249000000000, 0.0005720900000000, -0.0003740400000000 ] - [ 0.0001742400000000, 0.0002070300000000, -0.0001278000000000 ] - [ 0.0021632500000000, -0.0029378700000000, 0.0030098000000000 ] - [ -0.0002969100000000, -0.0008925900000000, 0.0030853000000000 ] - [ -0.0000658000000000, 0.0005322100000000, 0.0002001500000000 ] - [ -0.0002068800000000, 0.0004652300000000, 0.0001515200000000 ] - [ 0.0007395800000000, -0.0036311000000000, 0.0003040600000000 ] - [ -0.0005070100000000, -0.0004894300000000, -0.0007293600000000 ] - [ -0.0007536900000000, 0.0025485800000000, 0.0001173900000000 ] - [ 0.0002905000000000, 0.0003829500000000, -0.0001933500000000 ] - [ 0.0078246100000000, -0.0007122100000000, -0.0067845800000000 ] - [ 0.0005471900000000, -0.0007770900000000, -0.0009755100000000 ] - [ -0.0001634900000000, 0.0009493600000000, 0.0001947800000000 ] - [ -0.0001445100000000, 0.0008080500000000, 0.0000462500000000 ] - [ -0.0038836000000000, -0.0049307300000000, -0.0023513200000000 ] - [ -0.0007667500000000, -0.0019602100000000, -0.0011969300000000 ] - [ 0.0000748400000000, 0.0000971000000000, -0.0002032000000000 ] - [ -0.0000356800000000, 0.0000158400000000, -0.0002502100000000 ] - [ -0.0037023200000000, 0.0047734400000000, -0.0035736200000000 ] - [ 0.0005304900000000, -0.0000337100000000, -0.0007946700000000 ] - [ -0.0001649400000000, 0.0005462200000000, -0.0003153500000000 ] - [ -0.0004021300000000, 0.0007730200000000, -0.0003569500000000 ] - [ -0.0000627800000000, 0.0001664200000000, 0.0002298800000000 ] - [ -0.0000246900000000, 0.0003383200000000, -0.0002884500000000 ] - [ -0.0005041700000000, 0.0006466000000000, 0.0006255300000000 ] - [ 0.0004272000000000, 0.0008168900000000, -0.0001949000000000 ] - [ -0.0001370600000000, -0.0006087700000000, 0.0011455900000000 ] - [ 0.0002413300000000, -0.0000470400000000, -0.0013614100000000 ] - [ 0.0000277600000000, 0.0002450900000000, -0.0001868300000000 ] - [ 0.0001072200000000, 0.0001616900000000, -0.0002810200000000 ] - [ -0.0028018100000000, -0.0055101300000000, 0.0048293800000000 ] - [ 0.0002058600000000, -0.0003681800000000, 0.0001062200000000 ] - [ 0.0000284000000000, 0.0004313600000000, -0.0001068000000000 ] - [ 0.0000281700000000, 0.0003484200000000, -0.0000988000000000 ] - [ -0.0018385600000000, 0.0037652100000000, 0.0067656600000000 ] - [ 0.0004812600000000, -0.0003083600000000, -0.0001531200000000 ] - [ -0.0001746900000000, 0.0001417100000000, 0.0002917400000000 ] - [ -0.0000570400000000, 0.0001108900000000, 0.0001527400000000 ] - [ 0.0002170100000000, 0.0000020300000000, 0.0005893000000000 ] - [ 0.0000261500000000, -0.0001371000000000, 0.0001931200000000 ] - [ -0.0001470000000000, 0.0003999100000000, -0.0001647600000000 ] - [ 0.0003504400000000, 0.0000090900000000, 0.0003872100000000 ] - [ 0.0009249800000000, 0.0011843400000000, 0.0004457100000000 ] - [ 0.0000108300000000, -0.0002374800000000, 0.0001078200000000 ] - [ 0.0003131200000000, 0.0007130000000000, 0.0003839800000000 ] - [ 0.0003551800000000, 0.0006782300000000, 0.0003712500000000 ] - [ 0.0344977000000000, -0.1243885800000000, -0.1606762600000000 ] - [ -0.0010691700000000, -0.0014331000000000, -0.0009308900000000 ] - [ 0.0000857600000000, 0.0017879500000000, -0.0007061600000000 ] - [ -0.0001218600000000, 0.0010662600000000, -0.0001147400000000 ] - [ 0.0005455300000000, 0.0014481800000000, 0.0013660800000000 ] - [ 0.0004394900000000, 0.0002808800000000, 0.0021617000000000 ] - [ -0.0008011500000000, 0.0006996300000000, 0.0006167700000000 ] - [ 0.0005065200000000, 0.0018315900000000, 0.0010152200000000 ] - [ -0.0627307400000000, 0.1745435000000000, 0.2001076500000000 ] - [ 0.0003819800000000, 0.0008376600000000, 0.0005792400000000 ] - [ 0.0000857400000000, -0.0009184600000000, -0.0001213500000000 ] - [ 0.0001095900000000, -0.0006111100000000, -0.0001408100000000 ] - [ -0.0060364000000000, 0.0119834900000000, 0.0136645300000000 ] - [ 0.0003721200000000, 0.0006860700000000, -0.0000532100000000 ] - [ -0.0002054400000000, -0.0012305700000000, 0.0007524800000000 ] - [ 0.0000450600000000, -0.0005147500000000, 0.0002848500000000 ] - [ 0.0001445600000000, -0.0005523400000000, 0.0001159600000000 ] - [ 0.0006354300000000, -0.0011006600000000, 0.0004488800000000 ] - [ 0.0024914600000000, -0.0033556100000000, 0.0018641200000000 ] - [ -0.0004536000000000, -0.0004644500000000, 0.0009491100000000 ] - [ 0.0025664200000000, 0.0033477200000000, 0.0008678000000000 ] - [ 0.0040401800000000, 0.0001882800000000, 0.0031471700000000 ] - [ 0.0001442600000000, -0.0002733000000000, 0.0002642300000000 ] - [ 0.0001688100000000, -0.0000937100000000, 0.0002892700000000 ] - [ 0.0249181300000000, -0.0330673000000000, -0.0263788500000000 ] - [ 0.0007387500000000, 0.0010876100000000, 0.0004438800000000 ] - [ 0.0000212800000000, -0.0006590900000000, 0.0000408400000000 ] - [ 0.0003410900000000, -0.0005641300000000, -0.0000039700000000 ] - [ -0.0004204000000000, 0.0007531000000000, -0.0010391400000000 ] - [ -0.0004337100000000, -0.0002251500000000, -0.0005492200000000 ] - [ -0.0003973800000000, -0.0006146000000000, -0.0002803100000000 ] - [ 0.0001143900000000, -0.0001859100000000, 0.0000383100000000 ] - [ 0.0008074700000000, 0.0004841300000000, 0.0000270200000000 ] - [ -0.0122532200000000, -0.0213347400000000, -0.0096069800000000 ] - [ 0.0000811200000000, -0.0003188300000000, -0.0000477800000000 ] - [ 0.0001078800000000, -0.0004512600000000, 0.0001506800000000 ] - [ -0.0006245900000000, -0.0004809500000000, -0.0008434500000000 ] - [ -0.0000127200000000, -0.0001249900000000, 0.0001701100000000 ] - [ 0.0003013300000000, -0.0007358200000000, -0.0003209600000000 ] - [ -0.0004726300000000, -0.0005730900000000, -0.0000773900000000 ] - [ 0.0012459800000000, -0.0012683800000000, -0.0046257900000000 ] - [ -0.0009636000000000, 0.0002750200000000, -0.0005200200000000 ] - [ -0.0002132300000000, -0.0003226300000000, -0.0007024800000000 ] - [ -0.0001889600000000, 0.0000606800000000, -0.0001808100000000 ] - [ 0.0024842600000000, 0.0012634800000000, -0.0119296400000000 ] - [ -0.0005877000000000, 0.0004867500000000, -0.0003563600000000 ] - [ -0.0003292000000000, -0.0009452100000000, -0.0001802200000000 ] - [ -0.0003524600000000, -0.0008542400000000, -0.0001602300000000 ] - [ -0.0002612300000000, -0.0005639800000000, -0.0000886600000000 ] - [ 0.0001389900000000, -0.0001760000000000, -0.0006812300000000 ] - [ 0.0000485200000000, -0.0001194300000000, 0.0000440200000000 ] - [ 0.0000130000000000, -0.0005411600000000, -0.0007330200000000 ] - [ -0.0011943700000000, -0.0008968800000000, -0.0009616500000000 ] - [ 0.0011771300000000, -0.0003155400000000, -0.0016933400000000 ] - [ 0.0001592500000000, -0.0005107900000000, -0.0003937800000000 ] - [ -0.0000230500000000, -0.0007715100000000, -0.0005531900000000 ] - [ 0.0020731200000000, -0.0071990100000000, -0.0017869900000000 ] - [ -0.0000283700000000, 0.0002270100000000, 0.0004214700000000 ] - [ -0.0001216100000000, -0.0005352000000000, 0.0000826500000000 ] - [ 0.0001374400000000, -0.0003986000000000, 0.0003324000000000 ] - [ -0.0004214300000000, 0.0008603900000000, 0.0004535400000000 ] - [ 0.0068129900000000, 0.0056326800000000, -0.0033788200000000 ] - [ 0.0000177300000000, -0.0004753900000000, -0.0002232800000000 ] - [ 0.0001471300000000, -0.0006563100000000, -0.0002744500000000 ]- atom: 65 displacement: [ 0.0099999643502973, 0.0000000000000000, -0.0000267019247058 ] forces: - [ 0.0046362200000000, 0.0005387300000000, 0.0004632100000000 ] - [ -0.0014997100000000, 0.0007656900000000, -0.0003078900000000 ] - [ 0.0004090600000000, 0.0005878500000000, -0.0000480500000000 ] - [ -0.0001272400000000, -0.0002547700000000, -0.0002312200000000 ] - [ 0.0000683600000000, 0.0002834500000000, 0.0002818300000000 ] - [ -0.0004142700000000, 0.0000405200000000, 0.0000663200000000 ] - [ 0.0010604900000000, 0.0000935500000000, 0.0016084100000000 ] - [ -0.0013005700000000, -0.0001878400000000, -0.0009518700000000 ] - [ -0.0000900600000000, 0.0003243900000000, -0.0000454400000000 ] - [ 0.0001570000000000, 0.0002196300000000, -0.0000045800000000 ] - [ -0.0022184000000000, -0.0007187900000000, 0.0002153500000000 ] - [ 0.0150879000000000, 0.0003083200000000, 0.0084018800000000 ] - [ -0.0000876200000000, -0.0007128300000000, 0.0000434200000000 ] - [ 0.0004222500000000, 0.0023325200000000, 0.0000019100000000 ] - [ -0.0013720500000000, 0.0008903800000000, 0.0001273000000000 ] - [ 0.0010883300000000, -0.0010126100000000, -0.0001199800000000 ] - [ 0.0002170600000000, -0.0001585100000000, -0.0002049600000000 ] - [ -0.0003457000000000, -0.0003928600000000, -0.0003763600000000 ] - [ 0.0018978800000000, 0.0013111200000000, 0.0005141100000000 ] - [ -0.0011346500000000, -0.0009885800000000, -0.0006215800000000 ] - [ -0.0000804900000000, 0.0003552700000000, -0.0002629000000000 ] - [ -0.0003189800000000, 0.0004717500000000, -0.0003627400000000 ] - [ 0.0802051600000000, -0.1317186000000000, 0.0501360800000000 ] - [ -0.0013633300000000, 0.0008442500000000, -0.0005210800000000 ] - [ 0.0998167300000000, -0.0736315400000000, -0.1413301300000000 ] - [ -0.0004467000000000, 0.0000142000000000, -0.0001049400000000 ] - [ 0.0000745300000000, 0.0002050600000000, -0.0000194400000000 ] - [ -0.0000556300000000, 0.0001803000000000, -0.0000294400000000 ] - [ 0.0009280100000000, 0.0007984700000000, -0.0003144700000000 ] - [ -0.0002280200000000, -0.0002332400000000, -0.0000234300000000 ] - [ 0.0003558600000000, -0.0001295200000000, -0.0002046900000000 ] - [ -0.0002099200000000, 0.0000343300000000, -0.0000970900000000 ] - [ 0.0001135300000000, 0.0000521300000000, -0.0000599500000000 ] - [ -0.0000237200000000, 0.0002546300000000, -0.0000385000000000 ] - [ 0.0010181600000000, 0.0012682900000000, -0.0016882100000000 ] - [ -0.0003953900000000, -0.0003625300000000, 0.0005724800000000 ] - [ 0.0000003800000000, -0.0000435900000000, 0.0000900400000000 ] - [ -0.0000710300000000, -0.0000031300000000, 0.0001257000000000 ] - [ 0.0006133000000000, -0.0000599000000000, -0.0020662700000000 ] - [ -0.0002507900000000, -0.0000874400000000, 0.0002968100000000 ] - [ 0.0023193000000000, -0.0020990700000000, 0.0003255800000000 ] - [ -0.0006544400000000, 0.0001644900000000, -0.0002216500000000 ] - [ 0.0002212300000000, -0.0002321600000000, 0.0003306200000000 ] - [ -0.0000095900000000, -0.0001667700000000, 0.0002182200000000 ] - [ 0.0015360400000000, 0.0012668800000000, 0.0006623600000000 ] - [ -0.0004342400000000, 0.0001046100000000, -0.0001255500000000 ] - [ 0.0006260600000000, 0.0008237100000000, 0.0005558400000000 ] - [ -0.0001675000000000, 0.0000535400000000, 0.0001281100000000 ] - [ 0.0003621500000000, -0.0003716700000000, -0.0007146100000000 ] - [ -0.0002947000000000, 0.0009285300000000, 0.0000919600000000 ] - [ -0.0098100800000000, 0.0035084800000000, 0.0024152600000000 ] - [ -0.0040286600000000, -0.0085873700000000, 0.0030307100000000 ] - [ -0.0049101800000000, -0.0017674800000000, 0.0041883700000000 ] - [ -0.0039780500000000, -0.0003490500000000, -0.0023904200000000 ] - [ 0.0009063800000000, -0.0000401100000000, 0.0003668800000000 ] - [ -0.0009296000000000, 0.0006539500000000, -0.0000779200000000 ] - [ -0.0000263500000000, 0.0004601300000000, 0.0002108500000000 ] - [ 0.0002704900000000, -0.0007508400000000, -0.0002032300000000 ] - [ 0.0014738800000000, -0.0024137100000000, -0.0017009800000000 ] - [ -0.0000004300000000, 0.0027074900000000, 0.0008837000000000 ] - [ -0.0000532400000000, 0.0000216700000000, 0.0002002600000000 ] - [ 0.0000552700000000, -0.0004014800000000, 0.0002158000000000 ] - [ 0.0045719100000000, -0.0028405100000000, -0.0004678100000000 ] - [ 0.0082231300000000, 0.0067500000000000, -0.0005462600000000 ] - [ -0.2186968600000000, 0.2190753200000000, 0.0810425900000000 ] - [ 0.0017813100000000, -0.0004861600000000, 0.0005705000000000 ] - [ 0.0000967300000000, -0.0005277100000000, 0.0001149400000000 ] - [ 0.0004406000000000, -0.0005256300000000, 0.0002721800000000 ] - [ -0.0015107200000000, -0.0002129700000000, -0.0000742800000000 ] - [ 0.0006724400000000, 0.0004846500000000, 0.0003624400000000 ] - [ -0.0012835600000000, -0.0004178600000000, -0.0003271300000000 ] - [ 0.0012314100000000, 0.0005594700000000, 0.0005162500000000 ] - [ -0.0001953000000000, -0.0001487700000000, 0.0000569100000000 ] - [ 0.0005466700000000, -0.0002332100000000, -0.0000575200000000 ] - [ 0.0107649300000000, -0.0136207100000000, 0.0040566400000000 ] - [ 0.0031276300000000, 0.0011225500000000, -0.0014415200000000 ] - [ 0.0025167100000000, 0.0009915700000000, 0.0026377100000000 ] - [ 0.0001801500000000, 0.0000286500000000, -0.0011734000000000 ] - [ 0.0002909900000000, -0.0003419600000000, 0.0003467300000000 ] - [ -0.0003523000000000, 0.0001048500000000, -0.0002510200000000 ] - [ 0.0000650400000000, -0.0002587100000000, -0.0000524200000000 ] - [ 0.0000759900000000, 0.0000650300000000, 0.0000772000000000 ] - [ 0.0022757800000000, 0.0034208300000000, -0.0014607200000000 ] - [ 0.0032369400000000, -0.0002175700000000, 0.0013179600000000 ] - [ 0.0010785400000000, -0.0043460300000000, -0.0084562700000000 ] - [ 0.0018442100000000, -0.0000530600000000, 0.0002708100000000 ] - [ -0.0008318100000000, -0.0002799000000000, 0.0000576300000000 ] - [ 0.0003476900000000, -0.0000620400000000, 0.0000326000000000 ] - [ -0.0003387900000000, 0.0002296400000000, -0.0002828600000000 ] - [ -0.0001026400000000, 0.0001893900000000, -0.0001674600000000 ] - [ -0.0016153000000000, 0.0012479100000000, 0.0007135600000000 ] - [ 0.0005798600000000, 0.0004133100000000, 0.0007304100000000 ] - [ -0.0011071700000000, -0.0008696200000000, -0.0005169100000000 ] - [ 0.0002070800000000, -0.0006635600000000, 0.0002870700000000 ] - [ -0.0011092200000000, -0.0013111100000000, 0.0004263700000000 ] - [ 0.0002065300000000, 0.0001048700000000, -0.0002300400000000 ] - [ -0.0005856000000000, 0.0018922100000000, -0.0033644900000000 ] - [ 0.0010136700000000, -0.0001111800000000, 0.0006873200000000 ] - [ -0.0002340300000000, -0.0000746500000000, -0.0001173300000000 ] - [ 0.0001386500000000, -0.0003105700000000, 0.0000644600000000 ] - [ 0.0007670400000000, -0.0007478800000000, -0.0013944200000000 ] - [ 0.0007487400000000, 0.0008038900000000, 0.0009790800000000 ] - [ -0.0003891900000000, 0.0001021200000000, -0.0003118000000000 ] - [ 0.0003653100000000, -0.0003241600000000, -0.0000185000000000 ] - [ 0.0005689300000000, 0.0008172300000000, -0.0001951100000000 ] - [ 0.0030025900000000, -0.0042530900000000, 0.0039926200000000 ] - [ 0.0001146400000000, -0.0005366400000000, 0.0001971700000000 ] - [ -0.0002350800000000, 0.0002042100000000, 0.0002830800000000 ] - [ -0.0000104000000000, -0.0003825200000000, -0.0002983500000000 ] - [ 0.0000948200000000, 0.0000122900000000, -0.0002170500000000 ] - [ -0.0023005700000000, 0.0006638200000000, 0.0001558700000000 ] - [ 0.0011121600000000, -0.0001183300000000, -0.0001272300000000 ]- atom: 65 displacement: [ -0.0099999643502973, 0.0000000000000000, 0.0000267019247058 ] forces: - [ -0.0045835400000000, -0.0007473400000000, -0.0007241200000000 ] - [ 0.0017960800000000, -0.0007595400000000, -0.0000110000000000 ] - [ -0.0001073300000000, -0.0005876000000000, -0.0002754800000000 ] - [ 0.0004306000000000, 0.0002516000000000, -0.0000907200000000 ] - [ -0.0003730400000000, -0.0002852300000000, 0.0000395000000000 ] - [ 0.0001117100000000, -0.0000377400000000, 0.0002555700000000 ] - [ -0.0013676400000000, -0.0000978600000000, -0.0012888600000000 ] - [ 0.0009978100000000, 0.0001845000000000, 0.0012696900000000 ] - [ 0.0000894300000000, -0.0003233800000000, 0.0000452700000000 ] - [ -0.0001552700000000, -0.0002218700000000, 0.0000036900000000 ] - [ 0.0022168700000000, 0.0007190200000000, -0.0002190200000000 ] - [ -0.0148581100000000, -0.0002632200000000, -0.0078550500000000 ] - [ 0.0000826000000000, 0.0007156700000000, -0.0000459900000000 ] - [ -0.0004055000000000, -0.0023221000000000, -0.0000042600000000 ] - [ 0.0013669100000000, -0.0008928200000000, -0.0001290900000000 ] - [ -0.0010765400000000, 0.0010189500000000, 0.0001165200000000 ] - [ -0.0005333100000000, -0.0004590700000000, -0.0003836600000000 ] - [ 0.0000416200000000, -0.0002198800000000, -0.0002101700000000 ] - [ -0.0022014000000000, -0.0019200600000000, -0.0010994600000000 ] - [ 0.0008262400000000, 0.0003679300000000, 0.0000324200000000 ] - [ -0.0002271900000000, 0.0002596700000000, -0.0003247100000000 ] - [ 0.0000135900000000, 0.0001420900000000, -0.0002227500000000 ] - [ -0.0793423500000000, 0.1360262700000000, -0.0516402500000000 ] - [ 0.0010558200000000, -0.0002321600000000, -0.0000628600000000 ] - [ -0.1006425700000000, 0.0710314600000000, 0.1370449100000000 ] - [ 0.0004927100000000, 0.0002065300000000, -0.0000257200000000 ] - [ -0.0000300800000000, 0.0000166500000000, -0.0001134400000000 ] - [ 0.0001000200000000, 0.0000410500000000, -0.0001008500000000 ] - [ -0.0008740200000000, -0.0010145500000000, 0.0001928700000000 ] - [ 0.0002756400000000, 0.0000133300000000, -0.0001119000000000 ] - [ -0.0003107100000000, -0.0000923700000000, 0.0000717800000000 ] - [ 0.0002581300000000, -0.0002560800000000, -0.0000380400000000 ] - [ -0.0001596100000000, 0.0001689300000000, 0.0001921000000000 ] - [ -0.0000206800000000, -0.0000330200000000, 0.0001720200000000 ] - [ -0.0010587600000000, -0.0010437200000000, 0.0018119800000000 ] - [ 0.0003496900000000, 0.0005806000000000, -0.0004352700000000 ] - [ -0.0000475700000000, -0.0001772800000000, 0.0000446400000000 ] - [ 0.0000272700000000, -0.0002175000000000, 0.0000057100000000 ] - [ -0.0006530300000000, -0.0001815800000000, 0.0022006000000000 ] - [ 0.0002046400000000, -0.0001332600000000, -0.0001591600000000 ] - [ -0.0020280600000000, 0.0015007400000000, 0.0002634400000000 ] - [ 0.0009643600000000, -0.0007843600000000, 0.0008087800000000 ] - [ 0.0000836400000000, -0.0003825500000000, 0.0002561500000000 ] - [ 0.0003165100000000, -0.0004467700000000, 0.0003676900000000 ] - [ -0.0012426900000000, -0.0006629000000000, -0.0000811400000000 ] - [ 0.0007435600000000, 0.0005137700000000, 0.0007127400000000 ] - [ -0.0003210600000000, -0.0002106600000000, 0.0000297900000000 ] - [ 0.0004742900000000, 0.0005599800000000, 0.0004582200000000 ] - [ -0.0003887600000000, 0.0003747200000000, 0.0002276600000000 ] - [ 0.0002756500000000, -0.0009229600000000, -0.0005765000000000 ] - [ 0.0097035700000000, -0.0035782300000000, -0.0028086300000000 ] - [ 0.0040032700000000, 0.0085159900000000, -0.0034854700000000 ] - [ 0.0050370800000000, 0.0017896200000000, -0.0036900200000000 ] - [ 0.0040176400000000, 0.0003493900000000, 0.0028885700000000 ] - [ -0.0008876100000000, 0.0000423600000000, 0.0001215400000000 ] - [ 0.0009570900000000, -0.0006547300000000, 0.0005637200000000 ] - [ 0.0000870800000000, -0.0004671000000000, 0.0000400300000000 ] - [ -0.0002099400000000, 0.0007430500000000, 0.0004520800000000 ] - [ -0.0014004200000000, 0.0024222300000000, 0.0019414700000000 ] - [ 0.0000541500000000, -0.0026882800000000, -0.0006260700000000 ] - [ 0.0001145500000000, -0.0000206100000000, 0.0000506000000000 ] - [ 0.0000052900000000, 0.0004009200000000, 0.0000343400000000 ] - [ -0.0045700600000000, 0.0029037500000000, 0.0007105400000000 ] - [ -0.0080301500000000, -0.0066550100000000, 0.0008189300000000 ] - [ 0.2187887000000000, -0.2206015000000000, -0.0762535200000000 ] - [ -0.0012895600000000, -0.0002520300000000, -0.0001562500000000 ] - [ 0.0003932000000000, -0.0002158700000000, 0.0003053000000000 ] - [ 0.0000499900000000, -0.0002145400000000, 0.0001418000000000 ] - [ 0.0019930300000000, 0.0009813800000000, 0.0004927300000000 ] - [ -0.0001830700000000, 0.0002556000000000, 0.0000602800000000 ] - [ 0.0017715700000000, 0.0011537300000000, 0.0007431100000000 ] - [ -0.0007396500000000, 0.0001892700000000, -0.0000877600000000 ] - [ 0.0006347000000000, 0.0001489000000000, -0.0000946800000000 ] - [ -0.0001129500000000, 0.0002285100000000, 0.0000208400000000 ] - [ -0.0102276800000000, 0.0136399900000000, -0.0041328300000000 ] - [ -0.0026818800000000, -0.0011128500000000, 0.0013903500000000 ] - [ -0.0026680600000000, -0.0010019900000000, -0.0026414900000000 ] - [ -0.0003315100000000, -0.0000345000000000, 0.0011685200000000 ] - [ -0.0004301800000000, 0.0003408500000000, -0.0003381700000000 ] - [ 0.0002167300000000, -0.0001056300000000, 0.0002614400000000 ] - [ 0.0000704500000000, 0.0002571300000000, 0.0000417200000000 ] - [ 0.0000603700000000, -0.0000668500000000, -0.0000879500000000 ] - [ -0.0021291700000000, -0.0033856300000000, 0.0014333400000000 ] - [ -0.0030816500000000, 0.0002287000000000, -0.0013424800000000 ] - [ -0.0016092600000000, 0.0043722200000000, 0.0085477100000000 ] - [ -0.0022868200000000, 0.0000542100000000, -0.0002332400000000 ] - [ 0.0003998400000000, 0.0002773300000000, -0.0000227600000000 ] - [ -0.0007826700000000, 0.0000626900000000, 0.0000037600000000 ] - [ -0.0001503800000000, 0.0005127500000000, -0.0001437700000000 ] - [ -0.0003877400000000, 0.0005461700000000, -0.0002471000000000 ] - [ 0.0011284700000000, -0.0005019900000000, -0.0011419300000000 ] - [ -0.0010742900000000, 0.0003341500000000, -0.0011559800000000 ] - [ 0.0006228800000000, 0.0001336500000000, 0.0001021700000000 ] - [ -0.0006999600000000, -0.0000844100000000, -0.0007088800000000 ] - [ 0.0006154600000000, 0.0005713100000000, -0.0008406400000000 ] - [ -0.0006975900000000, -0.0008428400000000, -0.0001882000000000 ] - [ 0.0005228500000000, -0.0018965700000000, 0.0031010000000000 ] - [ -0.0010752900000000, 0.0001105600000000, -0.0009393800000000 ] - [ 0.0001720700000000, 0.0000698300000000, -0.0001330900000000 ] - [ -0.0001995300000000, 0.0003058100000000, -0.0003140900000000 ] - [ -0.0008555100000000, 0.0007597700000000, 0.0011564800000000 ] - [ -0.0008117900000000, -0.0008090500000000, -0.0012390500000000 ] - [ 0.0003302400000000, -0.0001006700000000, 0.0000584700000000 ] - [ -0.0004264700000000, 0.0003271000000000, -0.0002324400000000 ] - [ -0.0006838400000000, -0.0008208400000000, 0.0006759100000000 ] - [ -0.0030826400000000, 0.0042039300000000, -0.0034482300000000 ] - [ -0.0002301400000000, 0.0005335000000000, 0.0002825500000000 ] - [ 0.0001159400000000, -0.0002051700000000, 0.0001981500000000 ] - [ 0.0001234000000000, 0.0003842500000000, -0.0001820800000000 ] - [ 0.0000228700000000, -0.0000135600000000, -0.0002630800000000 ] - [ 0.0024213400000000, -0.0007091800000000, -0.0006722600000000 ] - [ -0.0009929000000000, 0.0001250100000000, -0.0003501600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006023700000000, 0.0044782400000000, -0.0000403600000000 ] - [ 0.0012877000000000, 0.0008455700000000, -0.0000733000000000 ] - [ 0.0002252500000000, -0.0012107700000000, -0.0002118000000000 ] - [ 0.0001384400000000, -0.0007840200000000, -0.0001694600000000 ] - [ -0.0002484700000000, -0.0011237600000000, 0.0001588000000000 ] - [ -0.0000222900000000, -0.0005785800000000, 0.0001881300000000 ] - [ 0.0000882100000000, 0.0007533300000000, -0.0002611200000000 ] - [ -0.0000537000000000, 0.0005195700000000, 0.0004512100000000 ] - [ -0.0002938400000000, -0.0014847100000000, 0.0002289100000000 ] - [ -0.0001843600000000, -0.0018690100000000, 0.0002760800000000 ] - [ 0.0007997300000000, 0.0024481900000000, -0.0008223600000000 ] - [ 0.0002892100000000, 0.0120686400000000, 0.0019256500000000 ] - [ -0.0006258200000000, -0.0000649600000000, -0.0004112100000000 ] - [ 0.0016842200000000, -0.0028639400000000, 0.0015399900000000 ] - [ 0.0010958500000000, -0.0008999900000000, -0.0002007800000000 ] - [ -0.0008903100000000, -0.0022601400000000, -0.0005766500000000 ] - [ -0.0021299300000000, -0.0018784100000000, -0.0009474400000000 ] - [ -0.0000676300000000, -0.0004333200000000, -0.0002566600000000 ] - [ -0.0012485700000000, -0.0024851800000000, -0.0007694100000000 ] - [ -0.0001372000000000, -0.0005059200000000, -0.0003733100000000 ] - [ 0.0001585900000000, -0.0005113700000000, -0.0001766600000000 ] - [ 0.0001346300000000, -0.0002740600000000, -0.0001686800000000 ] - [ -0.1270810900000000, 0.2721803800000000, -0.1106900600000000 ] - [ -0.0003789400000000, 0.0011771700000000, -0.0004188000000000 ] - [ -0.0828418100000000, 0.0863779300000000, 0.1161620800000000 ] - [ -0.0000106900000000, 0.0008569900000000, 0.0004336700000000 ] - [ 0.0001147900000000, -0.0004881400000000, -0.0004067300000000 ] - [ 0.0001116200000000, -0.0003330300000000, -0.0003338000000000 ] - [ 0.0010266900000000, -0.0022404000000000, -0.0009984600000000 ] - [ 0.0000469500000000, 0.0000677100000000, -0.0000861300000000 ] - [ -0.0002773800000000, -0.0007615600000000, 0.0004785000000000 ] - [ 0.0000619300000000, -0.0005518000000000, 0.0001604200000000 ] - [ -0.0003174000000000, -0.0003646900000000, 0.0001549400000000 ] - [ -0.0000024700000000, -0.0002235500000000, 0.0002993800000000 ] - [ -0.0009730100000000, -0.0010886100000000, 0.0021112000000000 ] - [ -0.0001423800000000, 0.0000528400000000, 0.0000732700000000 ] - [ 0.0000849000000000, -0.0006828100000000, -0.0003453100000000 ] - [ 0.0000870300000000, -0.0005654700000000, -0.0001996300000000 ] - [ -0.0006128300000000, 0.0022466600000000, 0.0023305500000000 ] - [ -0.0001814300000000, 0.0006505200000000, 0.0005215800000000 ] - [ -0.0013669200000000, 0.0027599100000000, -0.0009934500000000 ] - [ 0.0001207000000000, 0.0007023600000000, 0.0004430300000000 ] - [ 0.0004682700000000, -0.0010222900000000, 0.0004289700000000 ] - [ 0.0004135200000000, -0.0009101200000000, 0.0003933600000000 ] - [ -0.0011109900000000, -0.0009699800000000, -0.0004137400000000 ] - [ 0.0005693300000000, 0.0004539200000000, 0.0006098300000000 ] - [ -0.0001533600000000, -0.0004809300000000, 0.0001148400000000 ] - [ 0.0000199300000000, -0.0001752300000000, 0.0002713100000000 ] - [ -0.0013609100000000, -0.0022786500000000, -0.0001123800000000 ] - [ 0.0010507200000000, -0.0026342400000000, -0.0001916700000000 ] - [ 0.0136049500000000, 0.0039329200000000, -0.0095588900000000 ] - [ -0.0046357100000000, 0.0002805600000000, -0.0026430800000000 ] - [ 0.0104046900000000, 0.0046992500000000, -0.0019096500000000 ] - [ -0.0014478100000000, 0.0023173400000000, -0.0015151300000000 ] - [ -0.0003995600000000, -0.0027296100000000, 0.0000779000000000 ] - [ 0.0004601300000000, -0.0021418400000000, 0.0006135300000000 ] - [ 0.0005488100000000, 0.0011408500000000, 0.0005418400000000 ] - [ -0.0007233000000000, 0.0014466000000000, 0.0006001400000000 ] - [ -0.0020876000000000, 0.0009869900000000, 0.0024397900000000 ] - [ 0.0007540800000000, 0.0000595800000000, 0.0005277100000000 ] - [ 0.0003537700000000, 0.0013316200000000, -0.0004390200000000 ] - [ -0.0000079600000000, 0.0013793100000000, -0.0004026000000000 ] - [ -0.0024846800000000, -0.0026654000000000, 0.0022837100000000 ] - [ 0.0027767000000000, -0.0014157700000000, 0.0010909700000000 ] - [ 0.2252076300000000, -0.4027911500000000, -0.0130874600000000 ] - [ 0.0001288000000000, -0.0017387000000000, 0.0000478900000000 ] - [ 0.0000909600000000, 0.0007586600000000, 0.0003461800000000 ] - [ 0.0000913700000000, 0.0004574700000000, 0.0002660200000000 ] - [ 0.0008465900000000, 0.0072804100000000, 0.0005610600000000 ] - [ 0.0001310800000000, 0.0002812200000000, 0.0002026800000000 ] - [ 0.0010306900000000, 0.0021693300000000, 0.0002494300000000 ] - [ 0.0000618800000000, 0.0009486200000000, 0.0001421100000000 ] - [ 0.0013064700000000, 0.0016963700000000, 0.0000915500000000 ] - [ -0.0003883400000000, 0.0008012700000000, 0.0000538700000000 ] - [ -0.0194368200000000, 0.0137746700000000, -0.0042516700000000 ] - [ 0.0018929900000000, -0.0006050600000000, -0.0000843200000000 ] - [ 0.0015818600000000, -0.0005671000000000, 0.0015090500000000 ] - [ -0.0021852300000000, -0.0009374600000000, -0.0003162000000000 ] - [ -0.0003070400000000, 0.0007576400000000, -0.0002299500000000 ] - [ 0.0001153200000000, 0.0006951600000000, 0.0001525700000000 ] - [ -0.0004190300000000, 0.0009019700000000, -0.0001419700000000 ] - [ 0.0005339400000000, 0.0004890500000000, 0.0002388800000000 ] - [ 0.0041037900000000, 0.0015813800000000, -0.0000119300000000 ] - [ -0.0041252900000000, -0.0010229200000000, -0.0002982100000000 ] - [ -0.0081926100000000, 0.0035071400000000, 0.0134265200000000 ] - [ 0.0004217100000000, -0.0009614600000000, -0.0000391500000000 ] - [ -0.0000539900000000, 0.0012775600000000, -0.0000615100000000 ] - [ -0.0004030100000000, 0.0008908000000000, 0.0000028900000000 ] - [ -0.0003877800000000, 0.0013768900000000, -0.0000411000000000 ] - [ -0.0004238700000000, 0.0012428000000000, -0.0001484500000000 ] - [ 0.0006246300000000, -0.0027758100000000, -0.0009625800000000 ] - [ -0.0002067100000000, -0.0013559400000000, -0.0004647000000000 ] - [ 0.0006985000000000, 0.0006982300000000, 0.0002813600000000 ] - [ -0.0007220200000000, 0.0001153700000000, -0.0007474100000000 ] - [ 0.0002480100000000, 0.0006955400000000, -0.0012156800000000 ] - [ 0.0000467800000000, 0.0001202300000000, -0.0000696800000000 ] - [ -0.0013108600000000, -0.0045859000000000, 0.0010696800000000 ] - [ -0.0000012700000000, -0.0017179700000000, 0.0008232100000000 ] - [ 0.0001823900000000, 0.0015053800000000, -0.0006597100000000 ] - [ -0.0000018800000000, 0.0011638700000000, -0.0006371400000000 ] - [ -0.0023839800000000, 0.0005654100000000, 0.0006566700000000 ] - [ 0.0002755300000000, -0.0004891200000000, 0.0001036500000000 ] - [ -0.0000981900000000, 0.0015743800000000, 0.0006093900000000 ] - [ -0.0002582800000000, 0.0010142500000000, 0.0001228200000000 ] - [ 0.0005838000000000, -0.0011450200000000, 0.0004138300000000 ] - [ -0.0050178500000000, 0.0017816400000000, -0.0038738100000000 ] - [ -0.0001739900000000, 0.0010827000000000, 0.0002267600000000 ] - [ 0.0000911300000000, 0.0009910600000000, 0.0002829000000000 ] - [ -0.0000829900000000, 0.0014627300000000, -0.0005329500000000 ] - [ 0.0002055800000000, 0.0006193700000000, -0.0002269200000000 ] - [ 0.0012943800000000, 0.0047315400000000, 0.0055255500000000 ] - [ -0.0002981100000000, -0.0005791800000000, -0.0001176200000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004639900000000, -0.0045750200000000, -0.0002574600000000 ] - [ -0.0009809000000000, -0.0008483100000000, -0.0002473800000000 ] - [ 0.0000826000000000, 0.0012105200000000, -0.0001111000000000 ] - [ 0.0001657300000000, 0.0007810300000000, -0.0001543000000000 ] - [ -0.0000571300000000, 0.0011203800000000, 0.0001607200000000 ] - [ -0.0002834700000000, 0.0005785900000000, 0.0001350300000000 ] - [ -0.0003808700000000, -0.0007565400000000, 0.0005739300000000 ] - [ -0.0002522600000000, -0.0005193700000000, -0.0001301900000000 ] - [ 0.0002951000000000, 0.0014852200000000, -0.0002283900000000 ] - [ 0.0001829500000000, 0.0018657400000000, -0.0002772300000000 ] - [ -0.0008004900000000, -0.0024480900000000, 0.0008209500000000 ] - [ -0.0004424600000000, -0.0120258100000000, -0.0020808700000000 ] - [ 0.0006249900000000, 0.0000613100000000, 0.0004083400000000 ] - [ -0.0016847900000000, 0.0028602400000000, -0.0015564600000000 ] - [ -0.0011006200000000, 0.0009022600000000, 0.0002011400000000 ] - [ 0.0008816000000000, 0.0022350600000000, 0.0005757100000000 ] - [ 0.0018362100000000, 0.0012573600000000, 0.0003623700000000 ] - [ -0.0002374400000000, -0.0001821200000000, -0.0003315300000000 ] - [ 0.0009572700000000, 0.0018672400000000, 0.0001910100000000 ] - [ -0.0001690100000000, -0.0001098600000000, -0.0002162000000000 ] - [ -0.0004652800000000, 0.0011273100000000, -0.0004116400000000 ] - [ -0.0004415300000000, 0.0008897800000000, -0.0004192200000000 ] - [ 0.1155373400000000, -0.2565997500000000, 0.1021350500000000 ] - [ 0.0000717000000000, -0.0005618800000000, -0.0001691500000000 ] - [ 0.0843447200000000, -0.0845209300000000, -0.1188574800000000 ] - [ 0.0000578700000000, -0.0006380600000000, -0.0005671600000000 ] - [ -0.0000690600000000, 0.0007086600000000, 0.0002736600000000 ] - [ -0.0000656200000000, 0.0005537300000000, 0.0002012700000000 ] - [ -0.0009997300000000, 0.0020173300000000, 0.0008947100000000 ] - [ 0.0000006400000000, -0.0002906700000000, -0.0000472800000000 ] - [ 0.0003222000000000, 0.0005387100000000, -0.0006107300000000 ] - [ -0.0000145000000000, 0.0003290700000000, -0.0002944900000000 ] - [ 0.0002709700000000, 0.0005842800000000, -0.0000166700000000 ] - [ -0.0000439500000000, 0.0004433900000000, -0.0001650700000000 ] - [ 0.0009345200000000, 0.0013142700000000, -0.0019881900000000 ] - [ 0.0000941600000000, 0.0001680600000000, 0.0000569700000000 ] - [ -0.0001321200000000, 0.0004612200000000, 0.0004805800000000 ] - [ -0.0001333000000000, 0.0003443800000000, 0.0003330900000000 ] - [ 0.0005753700000000, -0.0024766600000000, -0.0021981400000000 ] - [ 0.0001324800000000, -0.0008709100000000, -0.0003885800000000 ] - [ 0.0016624900000000, -0.0033630500000000, 0.0015853000000000 ] - [ 0.0001870200000000, -0.0013190000000000, 0.0001466800000000 ] - [ -0.0001626200000000, 0.0004074900000000, 0.0001598900000000 ] - [ -0.0001073600000000, 0.0002944400000000, 0.0001944000000000 ] - [ 0.0014025600000000, 0.0015714200000000, 0.0010000200000000 ] - [ -0.0002619800000000, 0.0001601600000000, -0.0000207900000000 ] - [ 0.0004614300000000, 0.0010964800000000, 0.0004743500000000 ] - [ 0.0002849300000000, 0.0007873000000000, 0.0003167800000000 ] - [ 0.0013484200000000, 0.0022796800000000, -0.0003878000000000 ] - [ -0.0010783600000000, 0.0026356100000000, -0.0003068800000000 ] - [ -0.0136959400000000, -0.0039841600000000, 0.0091542400000000 ] - [ 0.0045623300000000, -0.0002573500000000, 0.0021048600000000 ] - [ -0.0102878400000000, -0.0047050600000000, 0.0023879900000000 ] - [ 0.0014776000000000, -0.0023210200000000, 0.0020180500000000 ] - [ 0.0004172100000000, 0.0027231100000000, 0.0004127400000000 ] - [ -0.0004354300000000, 0.0021435800000000, -0.0001147300000000 ] - [ -0.0004910000000000, -0.0011488900000000, -0.0002907300000000 ] - [ 0.0007882200000000, -0.0014560300000000, -0.0003523900000000 ] - [ 0.0021577900000000, -0.0009975400000000, -0.0022081800000000 ] - [ -0.0006835300000000, -0.0000734700000000, -0.0002769100000000 ] - [ -0.0002935800000000, -0.0013269500000000, 0.0006884400000000 ] - [ 0.0000709300000000, -0.0013729000000000, 0.0006498300000000 ] - [ 0.0025262900000000, 0.0026855000000000, -0.0020551700000000 ] - [ -0.0027255400000000, 0.0013819800000000, -0.0008354700000000 ] - [ -0.2146438500000000, 0.3855857800000000, 0.0240901100000000 ] - [ 0.0003594700000000, 0.0009962700000000, 0.0003705500000000 ] - [ 0.0003995300000000, -0.0015040000000000, 0.0000744600000000 ] - [ 0.0003980800000000, -0.0012012700000000, 0.0001509400000000 ] - [ -0.0003510500000000, -0.0066559300000000, -0.0001512500000000 ] - [ 0.0003575200000000, 0.0004632700000000, 0.0002172000000000 ] - [ -0.0005449200000000, -0.0014272800000000, 0.0001617100000000 ] - [ 0.0004291600000000, -0.0002033900000000, 0.0002812500000000 ] - [ -0.0008759900000000, -0.0017019400000000, -0.0001299800000000 ] - [ 0.0008253800000000, -0.0008032700000000, -0.0000904300000000 ] - [ 0.0198736300000000, -0.0137578000000000, 0.0041408100000000 ] - [ -0.0014515900000000, 0.0005985500000000, 0.0000576300000000 ] - [ -0.0017206700000000, 0.0005668300000000, -0.0014992700000000 ] - [ 0.0020394600000000, 0.0009404800000000, 0.0003262000000000 ] - [ 0.0001706400000000, -0.0007598200000000, 0.0002413000000000 ] - [ -0.0002451700000000, -0.0006950500000000, -0.0001341300000000 ] - [ 0.0005564200000000, -0.0009036600000000, 0.0001293800000000 ] - [ -0.0004067300000000, -0.0004902000000000, -0.0002558100000000 ] - [ -0.0039175900000000, -0.0015581300000000, -0.0000116000000000 ] - [ 0.0042678600000000, 0.0010296700000000, 0.0002698200000000 ] - [ 0.0077210800000000, -0.0034652500000000, -0.0133682600000000 ] - [ -0.0008605900000000, 0.0009625100000000, 0.0000745000000000 ] - [ -0.0003801900000000, -0.0012780300000000, 0.0000971000000000 ] - [ -0.0000299700000000, -0.0008907300000000, 0.0000321700000000 ] - [ -0.0001025000000000, -0.0006338600000000, -0.0003822900000000 ] - [ -0.0000655000000000, -0.0005033300000000, -0.0002686500000000 ] - [ -0.0011160400000000, 0.0035156900000000, 0.0005372500000000 ] - [ -0.0002841300000000, 0.0020959100000000, 0.0000413000000000 ] - [ -0.0011814900000000, -0.0014333100000000, -0.0007007800000000 ] - [ 0.0002292800000000, -0.0008593900000000, 0.0003262800000000 ] - [ -0.0007449600000000, -0.0014403600000000, 0.0008012600000000 ] - [ -0.0005320000000000, -0.0008595500000000, -0.0003423500000000 ] - [ 0.0012511500000000, 0.0045760400000000, -0.0013569700000000 ] - [ -0.0000625500000000, 0.0017125900000000, -0.0010727000000000 ] - [ -0.0002441600000000, -0.0015130900000000, 0.0004148200000000 ] - [ -0.0000609900000000, -0.0011759900000000, 0.0003919000000000 ] - [ 0.0023020800000000, -0.0005468300000000, -0.0008855800000000 ] - [ -0.0003399000000000, 0.0004962600000000, -0.0003532000000000 ] - [ 0.0000363900000000, -0.0015587300000000, -0.0008520800000000 ] - [ 0.0001952600000000, -0.0010066900000000, -0.0003701600000000 ] - [ -0.0006977400000000, 0.0011431500000000, 0.0000661500000000 ] - [ 0.0049410000000000, -0.0017868500000000, 0.0043926100000000 ] - [ 0.0000560700000000, -0.0010864100000000, 0.0002529400000000 ] - [ -0.0002076900000000, -0.0009910000000000, 0.0001970600000000 ] - [ 0.0001993700000000, -0.0014616800000000, 0.0000573000000000 ] - [ -0.0000896600000000, -0.0006188600000000, -0.0002527700000000 ] - [ -0.0011414600000000, -0.0046153600000000, -0.0058785600000000 ] - [ 0.0004163100000000, 0.0005815300000000, -0.0003613500000000 ]- atom: 65 displacement: [ -0.0038840672446515, 0.0000000000000000, 0.0092148804462687 ] forces: - [ -0.0026059400000000, -0.0009233800000000, 0.0014908400000000 ] - [ 0.0001211700000000, 0.0000094800000000, 0.0001201400000000 ] - [ 0.0001918100000000, -0.0002062700000000, -0.0001376400000000 ] - [ 0.0001448400000000, -0.0000465000000000, -0.0001618300000000 ] - [ -0.0001068800000000, -0.0003768200000000, 0.0000862200000000 ] - [ -0.0001749800000000, -0.0000676100000000, 0.0001625600000000 ] - [ 0.0009210400000000, -0.0001476700000000, -0.0014469100000000 ] - [ -0.0003361200000000, 0.0000397200000000, 0.0003006000000000 ] - [ -0.0000441800000000, -0.0002372000000000, -0.0000072200000000 ] - [ -0.0000220800000000, -0.0003141600000000, 0.0000467700000000 ] - [ 0.0002423100000000, 0.0002562100000000, -0.0014753400000000 ] - [ 0.0066587000000000, 0.0056553800000000, 0.0172589900000000 ] - [ -0.0002027200000000, 0.0001255600000000, -0.0004506300000000 ] - [ 0.0006754700000000, 0.0005888600000000, -0.0003571100000000 ] - [ 0.0001798000000000, -0.0000756700000000, -0.0001690100000000 ] - [ -0.0009219800000000, -0.0017822700000000, 0.0003240400000000 ] - [ -0.0001355100000000, -0.0004059200000000, -0.0003539900000000 ] - [ -0.0001421400000000, -0.0003104200000000, -0.0002867300000000 ] - [ -0.0001026500000000, -0.0004859200000000, 0.0001312000000000 ] - [ -0.0000525200000000, -0.0002038000000000, -0.0002880600000000 ] - [ -0.0001017200000000, 0.0001890100000000, -0.0002701900000000 ] - [ -0.0001222300000000, 0.0002320300000000, -0.0002844700000000 ] - [ -0.0014566100000000, -0.0214190400000000, 0.0568653300000000 ] - [ -0.0000161900000000, 0.0002244800000000, -0.0002934700000000 ] - [ -0.1471900500000000, 0.1012704300000000, 0.2849532000000000 ] - [ 0.0000754900000000, 0.0002530200000000, 0.0000015300000000 ] - [ 0.0000374400000000, 0.0000126400000000, -0.0001144200000000 ] - [ 0.0000389900000000, 0.0000504600000000, -0.0001117400000000 ] - [ -0.0004668500000000, -0.0010301500000000, 0.0016414000000000 ] - [ 0.0000570100000000, -0.0000786600000000, -0.0000650000000000 ] - [ -0.0001164400000000, -0.0001136500000000, 0.0000398900000000 ] - [ 0.0000409300000000, -0.0001683300000000, -0.0000760500000000 ] - [ -0.0001578900000000, -0.0000673700000000, 0.0004083600000000 ] - [ 0.0000518700000000, 0.0000365300000000, 0.0001106000000000 ] - [ -0.0002249200000000, 0.0001583800000000, 0.0002649000000000 ] - [ 0.0000134200000000, 0.0001467100000000, -0.0002480400000000 ] - [ -0.0000310300000000, -0.0002218600000000, 0.0000516800000000 ] - [ -0.0000037500000000, -0.0001717800000000, 0.0000317100000000 ] - [ -0.0013919400000000, 0.0009580900000000, 0.0002276800000000 ] - [ 0.0000842800000000, -0.0001935300000000, -0.0003222700000000 ] - [ -0.0007874600000000, 0.0004113600000000, -0.0015895000000000 ] - [ -0.0000417000000000, 0.0000758100000000, 0.0001883300000000 ] - [ 0.0002312000000000, -0.0004328900000000, 0.0003263400000000 ] - [ 0.0001799400000000, -0.0003947400000000, 0.0003023700000000 ] - [ -0.0014980200000000, -0.0014334500000000, -0.0002636700000000 ] - [ 0.0001956200000000, 0.0003839700000000, 0.0002239700000000 ] - [ 0.0001996000000000, 0.0003111700000000, 0.0002927600000000 ] - [ 0.0000803200000000, 0.0001299200000000, 0.0003081500000000 ] - [ -0.0002756900000000, -0.0001326800000000, -0.0000954800000000 ] - [ 0.0002651500000000, -0.0002210800000000, 0.0000457500000000 ] - [ -0.0009271500000000, -0.0041718100000000, 0.0035728300000000 ] - [ 0.0026122800000000, 0.0005400400000000, 0.0027388800000000 ] - [ 0.0159508700000000, 0.0096198700000000, -0.0090464400000000 ] - [ -0.0007852700000000, 0.0002054000000000, -0.0000841700000000 ] - [ 0.0000235400000000, -0.0006586500000000, -0.0001533900000000 ] - [ -0.0000342800000000, -0.0002536900000000, 0.0003561800000000 ] - [ 0.0000390500000000, -0.0000641100000000, 0.0001861200000000 ] - [ -0.0000215600000000, -0.0000102600000000, 0.0000278600000000 ] - [ 0.0003650400000000, 0.0006429400000000, -0.0004485500000000 ] - [ 0.0001322300000000, -0.0004766000000000, -0.0008665700000000 ] - [ 0.0000919600000000, 0.0001197700000000, 0.0000536900000000 ] - [ -0.0000024900000000, 0.0001531400000000, 0.0000044600000000 ] - [ -0.0030101100000000, 0.0027632000000000, -0.0008427100000000 ] - [ -0.0007160400000000, -0.0004592000000000, -0.0015281800000000 ] - [ 0.1502378700000000, -0.0957655000000000, -0.3850445700000000 ] - [ -0.0000180200000000, -0.0004715800000000, 0.0001768800000000 ] - [ 0.0002152300000000, -0.0001910300000000, 0.0002280300000000 ] - [ 0.0002275100000000, -0.0002611300000000, 0.0002335400000000 ] - [ 0.0006568100000000, 0.0002636900000000, -0.0008231500000000 ] - [ 0.0002172300000000, 0.0003380500000000, 0.0002151300000000 ] - [ 0.0003386800000000, 0.0006296400000000, -0.0002110200000000 ] - [ 0.0001410600000000, 0.0003653900000000, 0.0002238000000000 ] - [ 0.0003550300000000, 0.0001917500000000, -0.0001953200000000 ] - [ 0.0001220100000000, 0.0000711100000000, -0.0000517600000000 ] - [ 0.0032540900000000, -0.0007106100000000, -0.0041374500000000 ] - [ -0.0007322600000000, 0.0001495800000000, -0.0000333400000000 ] - [ 0.0006672500000000, 0.0000749000000000, 0.0000301800000000 ] - [ -0.0018805800000000, -0.0013949300000000, 0.0010812000000000 ] - [ -0.0000712100000000, 0.0000831400000000, -0.0000453400000000 ] - [ -0.0000245900000000, 0.0001266500000000, 0.0001570100000000 ] - [ -0.0000795800000000, 0.0001528600000000, -0.0001933300000000 ] - [ 0.0001321300000000, 0.0000495300000000, -0.0000143200000000 ] - [ -0.0030494400000000, -0.0023311900000000, -0.0005869100000000 ] - [ 0.0001231200000000, 0.0004672300000000, -0.0008254100000000 ] - [ -0.0132760400000000, 0.0093851400000000, 0.0167624700000000 ] - [ 0.0002739800000000, -0.0002560400000000, 0.0000372600000000 ] - [ -0.0003370200000000, 0.0002022600000000, 0.0000812300000000 ] - [ -0.0001509500000000, 0.0001666100000000, 0.0000282500000000 ] - [ -0.0002703300000000, 0.0005846000000000, -0.0002079800000000 ] - [ -0.0002627700000000, 0.0004934100000000, -0.0002011200000000 ] - [ 0.0011413500000000, -0.0006500000000000, 0.0021005200000000 ] - [ 0.0003034600000000, 0.0001295800000000, 0.0005007600000000 ] - [ 0.0006802100000000, 0.0007531600000000, 0.0001134600000000 ] - [ -0.0004405200000000, -0.0003866400000000, -0.0001742800000000 ] - [ -0.0001957700000000, -0.0004645800000000, -0.0002462400000000 ] - [ 0.0000378400000000, -0.0000639600000000, 0.0000295500000000 ] - [ -0.0033819800000000, -0.0062639500000000, 0.0114689300000000 ] - [ 0.0002407700000000, -0.0000753000000000, -0.0000109500000000 ] - [ -0.0000012600000000, 0.0003508100000000, -0.0001745300000000 ] - [ -0.0000055500000000, 0.0001591400000000, -0.0002041000000000 ] - [ -0.0038156600000000, 0.0005242100000000, 0.0033077000000000 ] - [ 0.0001229600000000, -0.0000917600000000, -0.0000498500000000 ] - [ -0.0002018700000000, 0.0006127600000000, 0.0003072100000000 ] - [ -0.0000122500000000, 0.0001057000000000, -0.0001261500000000 ] - [ -0.0003522400000000, -0.0002250100000000, 0.0008599200000000 ] - [ 0.0012567900000000, -0.0016743900000000, 0.0004669600000000 ] - [ -0.0000990900000000, 0.0001329300000000, 0.0002675600000000 ] - [ 0.0000197700000000, 0.0001945500000000, 0.0002029400000000 ] - [ -0.0000238400000000, 0.0002721500000000, -0.0001991600000000 ] - [ 0.0001343500000000, 0.0001252900000000, -0.0001714600000000 ] - [ 0.0021037200000000, 0.0064447400000000, 0.0037404500000000 ] - [ 0.0000053100000000, -0.0001294200000000, 0.0000002500000000 ]- atom: 65 displacement: [ 0.0038840672446515, 0.0000000000000000, -0.0092148804462687 ] forces: - [ 0.0028380300000000, 0.0008280800000000, -0.0018338500000000 ] - [ 0.0001690300000000, -0.0000101900000000, -0.0004448600000000 ] - [ 0.0001148400000000, 0.0002127400000000, -0.0001858000000000 ] - [ 0.0001591500000000, 0.0000469500000000, -0.0001621900000000 ] - [ -0.0001972000000000, 0.0003792600000000, 0.0002369200000000 ] - [ -0.0001317900000000, 0.0000715700000000, 0.0001602400000000 ] - [ -0.0012210300000000, 0.0001351800000000, 0.0017771700000000 ] - [ 0.0000298200000000, -0.0000437300000000, 0.0000177800000000 ] - [ 0.0000454300000000, 0.0002444200000000, 0.0000060700000000 ] - [ 0.0000237100000000, 0.0003197600000000, -0.0000490500000000 ] - [ -0.0002464500000000, -0.0002658600000000, 0.0014859700000000 ] - [ -0.0060997700000000, -0.0055909200000000, -0.0168513700000000 ] - [ 0.0002026000000000, -0.0001268100000000, 0.0004479700000000 ] - [ -0.0006713700000000, -0.0005664200000000, 0.0003369100000000 ] - [ -0.0001905100000000, 0.0000800700000000, 0.0001701400000000 ] - [ 0.0009298300000000, 0.0017821100000000, -0.0003211800000000 ] - [ -0.0001608800000000, -0.0002026900000000, -0.0002303200000000 ] - [ -0.0001639400000000, -0.0003044700000000, -0.0003031600000000 ] - [ -0.0001884400000000, -0.0001117700000000, -0.0007133500000000 ] - [ -0.0002569300000000, -0.0004162700000000, -0.0003039400000000 ] - [ -0.0002061300000000, 0.0004310700000000, -0.0003196600000000 ] - [ -0.0001862700000000, 0.0003876200000000, -0.0003048200000000 ] - [ 0.0021167000000000, 0.0195552500000000, -0.0563310000000000 ] - [ -0.0002925400000000, 0.0003885400000000, -0.0002953800000000 ] - [ 0.1587564400000000, -0.1132066100000000, -0.3036009700000000 ] - [ -0.0000293300000000, -0.0000363500000000, -0.0001380900000000 ] - [ 0.0000092400000000, 0.0002114000000000, -0.0000190600000000 ] - [ 0.0000071000000000, 0.0001724900000000, -0.0000206200000000 ] - [ 0.0005064600000000, 0.0008336300000000, -0.0017440700000000 ] - [ -0.0000090000000000, -0.0001437000000000, -0.0000710900000000 ] - [ 0.0001654100000000, -0.0001053200000000, -0.0001780200000000 ] - [ 0.0000082600000000, -0.0000515000000000, -0.0000622800000000 ] - [ 0.0001121400000000, 0.0002890800000000, -0.0002706700000000 ] - [ -0.0000988400000000, 0.0001864000000000, 0.0000240000000000 ] - [ 0.0001921300000000, 0.0000724200000000, -0.0001523800000000 ] - [ -0.0000616800000000, 0.0000723200000000, 0.0003835300000000 ] - [ -0.0000175200000000, 0.0000032000000000, 0.0000868200000000 ] - [ -0.0000430100000000, -0.0000463000000000, 0.0001036200000000 ] - [ 0.0013751400000000, -0.0012119300000000, -0.0001109700000000 ] - [ -0.0001332900000000, -0.0000318100000000, 0.0004563400000000 ] - [ 0.0010882400000000, -0.0010066700000000, 0.0021974100000000 ] - [ 0.0003468400000000, -0.0006960200000000, 0.0003993100000000 ] - [ 0.0000738800000000, -0.0001799300000000, 0.0002626700000000 ] - [ 0.0001256100000000, -0.0002180200000000, 0.0002850400000000 ] - [ 0.0017958900000000, 0.0020414300000000, 0.0008531400000000 ] - [ 0.0001089200000000, 0.0002321200000000, 0.0003634100000000 ] - [ 0.0001098000000000, 0.0003086900000000, 0.0002970700000000 ] - [ 0.0002256800000000, 0.0004856000000000, 0.0002800600000000 ] - [ 0.0002618000000000, 0.0001427600000000, -0.0004045800000000 ] - [ -0.0002962700000000, 0.0002397000000000, -0.0005402800000000 ] - [ 0.0007579800000000, 0.0041360800000000, -0.0039610300000000 ] - [ -0.0026600800000000, -0.0005595200000000, -0.0032579700000000 ] - [ -0.0158059500000000, -0.0095579100000000, 0.0095396900000000 ] - [ 0.0008119900000000, -0.0002127200000000, 0.0005834700000000 ] - [ 0.0000013500000000, 0.0006673700000000, 0.0006476100000000 ] - [ 0.0000588800000000, 0.0002643700000000, 0.0001380700000000 ] - [ 0.0000183900000000, 0.0000537000000000, 0.0000603300000000 ] - [ 0.0000886300000000, -0.0000059500000000, 0.0002142800000000 ] - [ -0.0002847900000000, -0.0006546700000000, 0.0006712600000000 ] - [ -0.0000712800000000, 0.0004820600000000, 0.0011211700000000 ] - [ -0.0000320100000000, -0.0001216600000000, 0.0001955600000000 ] - [ 0.0000646400000000, -0.0001574800000000, 0.0002429400000000 ] - [ 0.0030648800000000, -0.0027275300000000, 0.0010572200000000 ] - [ 0.0007688500000000, 0.0004765700000000, 0.0017806000000000 ] - [ -0.1628500200000000, 0.1098116000000000, 0.4022055200000000 ] - [ 0.0005110900000000, -0.0002654600000000, 0.0002456300000000 ] - [ 0.0002754400000000, -0.0005603400000000, 0.0001960700000000 ] - [ 0.0002632300000000, -0.0004866400000000, 0.0001855600000000 ] - [ -0.0001786600000000, 0.0004471300000000, 0.0012415900000000 ] - [ 0.0002733300000000, 0.0004075700000000, 0.0002108100000000 ] - [ 0.0001425300000000, 0.0001024800000000, 0.0006283500000000 ] - [ 0.0003523400000000, 0.0003834400000000, 0.0002093800000000 ] - [ 0.0000715700000000, -0.0002010700000000, 0.0001550000000000 ] - [ 0.0003148900000000, -0.0000787000000000, 0.0000115700000000 ] - [ -0.0026402800000000, 0.0005589000000000, 0.0041583000000000 ] - [ 0.0011700200000000, -0.0001472400000000, -0.0000022000000000 ] - [ -0.0008109900000000, -0.0000720800000000, -0.0000189300000000 ] - [ 0.0017373300000000, 0.0013832100000000, -0.0010750500000000 ] - [ -0.0000724800000000, -0.0000879200000000, 0.0000547500000000 ] - [ -0.0001162400000000, -0.0001293000000000, -0.0001447300000000 ] - [ 0.0002261400000000, -0.0001586200000000, 0.0001839100000000 ] - [ 0.0000040000000000, -0.0000522100000000, 0.0000003200000000 ] - [ 0.0032201200000000, 0.0023698800000000, 0.0005788400000000 ] - [ 0.0000584500000000, -0.0004569400000000, 0.0008099600000000 ] - [ 0.0127749500000000, -0.0094515000000000, -0.0167231300000000 ] - [ -0.0007048500000000, 0.0002601800000000, 0.0000021500000000 ] - [ -0.0000944300000000, -0.0002093100000000, -0.0000425800000000 ] - [ -0.0002785600000000, -0.0001687500000000, 0.0000091200000000 ] - [ -0.0002183200000000, 0.0001569400000000, -0.0002218900000000 ] - [ -0.0002256700000000, 0.0002428800000000, -0.0002191500000000 ] - [ -0.0016540200000000, 0.0014084000000000, -0.0025624600000000 ] - [ -0.0007906400000000, 0.0006253700000000, -0.0009238200000000 ] - [ -0.0011672200000000, -0.0014942300000000, -0.0005381400000000 ] - [ -0.0000489800000000, -0.0003637500000000, -0.0002487600000000 ] - [ -0.0003033300000000, -0.0002846900000000, -0.0001661400000000 ] - [ -0.0005258900000000, -0.0006781000000000, -0.0004493500000000 ] - [ 0.0032970100000000, 0.0062286600000000, -0.0115845900000000 ] - [ -0.0003021500000000, 0.0000768300000000, -0.0002366700000000 ] - [ -0.0000616700000000, -0.0003615000000000, -0.0000680800000000 ] - [ -0.0000562500000000, -0.0001718000000000, -0.0000376600000000 ] - [ 0.0037245200000000, -0.0005176600000000, -0.0035371200000000 ] - [ -0.0001845700000000, 0.0000968200000000, -0.0001969300000000 ] - [ 0.0001415300000000, -0.0006102500000000, -0.0005549000000000 ] - [ -0.0000487200000000, -0.0001059900000000, -0.0001210500000000 ] - [ 0.0002332900000000, 0.0002262400000000, -0.0003832300000000 ] - [ -0.0013554900000000, 0.0016588200000000, 0.0000516200000000 ] - [ -0.0000189100000000, -0.0001409900000000, 0.0002113100000000 ] - [ -0.0001421000000000, -0.0001985800000000, 0.0002765200000000 ] - [ 0.0001400800000000, -0.0002766400000000, -0.0002765500000000 ] - [ -0.0000155800000000, -0.0001270800000000, -0.0003076600000000 ] - [ -0.0019612100000000, -0.0063879800000000, -0.0042073900000000 ] - [ 0.0001179900000000, 0.0001366900000000, -0.0004799000000000 ]- atom: 73 displacement: [ 0.0099999643502973, 0.0000000000000000, -0.0000267019247058 ] forces: - [ 0.0030344400000000, 0.0009363100000000, -0.0002816700000000 ] - [ -0.0011379400000000, 0.0002569000000000, -0.0003996700000000 ] - [ 0.0030344400000000, -0.0009363100000000, -0.0002816700000000 ] - [ -0.0011379400000000, -0.0002569000000000, -0.0003996700000000 ] - [ 0.0005179900000000, 0.0000000000000000, 0.0029467300000000 ] - [ -0.0018174800000000, 0.0000000000000000, -0.0042346200000000 ] - [ 0.0000862200000000, 0.0000000000000000, 0.0002405400000000 ] - [ -0.0003976200000000, 0.0000000000000000, 0.0000874600000000 ] - [ -0.0029886300000000, -0.0036677000000000, 0.0073930600000000 ] - [ -0.0035152600000000, 0.0001515700000000, -0.0046113900000000 ] - [ 0.0004481500000000, 0.0009354900000000, 0.0002165400000000 ] - [ -0.0006603900000000, -0.0007762000000000, -0.0004366000000000 ] - [ -0.0029886300000000, 0.0036677000000000, 0.0073930600000000 ] - [ -0.0035152600000000, -0.0001515700000000, -0.0046113900000000 ] - [ 0.0004481500000000, -0.0009354900000000, 0.0002165400000000 ] - [ -0.0006603900000000, 0.0007762000000000, -0.0004366000000000 ] - [ -0.0067945000000000, -0.0176777900000000, -0.0080476800000000 ] - [ -0.0029024100000000, -0.0005906800000000, -0.0004114000000000 ] - [ 0.0003334500000000, 0.0000477800000000, -0.0000997500000000 ] - [ -0.0004676500000000, -0.0005934800000000, -0.0004270000000000 ] - [ -0.0067945000000000, 0.0176777900000000, -0.0080476800000000 ] - [ -0.0029024100000000, 0.0005906800000000, -0.0004114000000000 ] - [ 0.0003334500000000, -0.0000477800000000, -0.0000997500000000 ] - [ -0.0004676500000000, 0.0005934800000000, -0.0004270000000000 ] - [ 0.0000222100000000, -0.0006763700000000, -0.0000410900000000 ] - [ -0.0001198000000000, 0.0005626200000000, 0.0000732700000000 ] - [ -0.0014072300000000, 0.0013332400000000, 0.0032956200000000 ] - [ -0.0006183900000000, -0.0017217800000000, -0.0008792300000000 ] - [ -0.0014072300000000, -0.0013332400000000, 0.0032956200000000 ] - [ -0.0006183900000000, 0.0017217800000000, -0.0008792300000000 ] - [ 0.0000222100000000, 0.0006763700000000, -0.0000410900000000 ] - [ -0.0001198000000000, -0.0005626200000000, 0.0000732700000000 ] - [ 0.0030446100000000, -0.0083339100000000, 0.0104136900000000 ] - [ -0.0012319200000000, 0.0002282000000000, -0.0001198400000000 ] - [ 0.0001163700000000, 0.0000906600000000, 0.0001004500000000 ] - [ -0.0001451700000000, 0.0001143800000000, 0.0000575600000000 ] - [ 0.0030446100000000, 0.0083339100000000, 0.0104136900000000 ] - [ -0.0012319200000000, -0.0002282000000000, -0.0001198400000000 ] - [ 0.0001163700000000, -0.0000906600000000, 0.0001004500000000 ] - [ -0.0001451700000000, -0.0001143800000000, 0.0000575600000000 ] - [ 0.0008413500000000, -0.0009096800000000, 0.0006833100000000 ] - [ -0.0004645400000000, 0.0001923000000000, -0.0000167800000000 ] - [ -0.0002052600000000, 0.0008747600000000, 0.0000784600000000 ] - [ -0.0005034600000000, -0.0007853800000000, -0.0001180900000000 ] - [ -0.0002052600000000, -0.0008747600000000, 0.0000784600000000 ] - [ -0.0005034600000000, 0.0007853800000000, -0.0001180900000000 ] - [ 0.0008413500000000, 0.0009096800000000, 0.0006833100000000 ] - [ -0.0004645400000000, -0.0001923000000000, -0.0000167800000000 ] - [ 0.2191934100000000, 0.0000000000000000, -0.0585774300000000 ] - [ -0.0098423800000000, 0.0000000000000000, -0.0020864000000000 ] - [ 0.0012096900000000, 0.0000000000000000, -0.0004199600000000 ] - [ -0.0011324100000000, 0.0000000000000000, -0.0002499000000000 ] - [ -0.0030013400000000, -0.0010052900000000, 0.0004711000000000 ] - [ 0.0010279900000000, 0.0029555800000000, 0.0006870300000000 ] - [ -0.0030013400000000, 0.0010052900000000, 0.0004711000000000 ] - [ 0.0010279900000000, -0.0029555800000000, 0.0006870300000000 ] - [ 0.0118259600000000, -0.0116840700000000, -0.0212246000000000 ] - [ 0.0025968900000000, -0.0001095400000000, 0.0006466500000000 ] - [ -0.0003694500000000, 0.0001579900000000, 0.0001711100000000 ] - [ 0.0004152700000000, -0.0000940500000000, 0.0001476500000000 ] - [ 0.0118259600000000, 0.0116840700000000, -0.0212246000000000 ] - [ 0.0025968900000000, 0.0001095400000000, 0.0006466500000000 ] - [ -0.0003694500000000, -0.0001579900000000, 0.0001711100000000 ] - [ 0.0004152700000000, 0.0000940500000000, 0.0001476500000000 ] - [ -0.0001693700000000, 0.0007250700000000, 0.0001732800000000 ] - [ 0.0005772400000000, -0.0009754500000000, 0.0002369800000000 ] - [ 0.0107692900000000, -0.0201336100000000, 0.0078897900000000 ] - [ 0.0031549300000000, 0.0012979700000000, 0.0004043700000000 ] - [ 0.0107692900000000, 0.0201336100000000, 0.0078897900000000 ] - [ 0.0031549300000000, -0.0012979700000000, 0.0004043700000000 ] - [ -0.0001693700000000, -0.0007250700000000, 0.0001732800000000 ] - [ 0.0005772400000000, 0.0009754500000000, 0.0002369800000000 ] - [ -0.2990488000000000, 0.0000000000000000, 0.1037311100000000 ] - [ 0.0061354700000000, 0.0000000000000000, -0.0006325400000000 ] - [ -0.0007116300000000, 0.0000000000000000, 0.0000040900000000 ] - [ 0.0009613000000000, 0.0000000000000000, -0.0000564400000000 ] - [ -0.0012301200000000, -0.0006406800000000, -0.0001391200000000 ] - [ 0.0011565600000000, 0.0001032800000000, 0.0004426200000000 ] - [ -0.0012301200000000, 0.0006406800000000, -0.0001391200000000 ] - [ 0.0011565600000000, -0.0001032800000000, 0.0004426200000000 ] - [ 0.0059082300000000, 0.0000000000000000, 0.0018341100000000 ] - [ 0.0441045600000000, 0.0000000000000000, -0.0062745500000000 ] - [ 0.0004855200000000, 0.0000000000000000, 0.0002099200000000 ] - [ -0.0003217600000000, 0.0000000000000000, -0.0002053100000000 ] - [ 0.0012860800000000, 0.0017676400000000, -0.0015148500000000 ] - [ -0.0001788400000000, -0.0011962600000000, 0.0005139500000000 ] - [ 0.0012860800000000, -0.0017676400000000, -0.0015148500000000 ] - [ -0.0001788400000000, 0.0011962600000000, 0.0005139500000000 ] - [ 0.0010347800000000, -0.0076049800000000, -0.0138136000000000 ] - [ 0.0018172900000000, 0.0010034900000000, 0.0012002500000000 ] - [ -0.0008637700000000, 0.0005287300000000, -0.0005918500000000 ] - [ 0.0003203700000000, 0.0001795400000000, 0.0001106800000000 ] - [ 0.0010347800000000, 0.0076049800000000, -0.0138136000000000 ] - [ 0.0018172900000000, -0.0010034900000000, 0.0012002500000000 ] - [ -0.0008637700000000, -0.0005287300000000, -0.0005918500000000 ] - [ 0.0003203700000000, -0.0001795400000000, 0.0001106800000000 ] - [ 0.0005111000000000, 0.0007373800000000, -0.0004506200000000 ] - [ -0.0001569000000000, -0.0011267900000000, 0.0000996000000000 ] - [ 0.0001937200000000, -0.0003844800000000, 0.0004173100000000 ] - [ -0.0003843900000000, 0.0017108500000000, -0.0005048800000000 ] - [ 0.0001937200000000, 0.0003844800000000, 0.0004173100000000 ] - [ -0.0003843900000000, -0.0017108500000000, -0.0005048800000000 ] - [ 0.0005111000000000, -0.0007373800000000, -0.0004506200000000 ] - [ -0.0001569000000000, 0.0011267900000000, 0.0000996000000000 ] - [ -0.0002101300000000, -0.0016936200000000, -0.0011659800000000 ] - [ 0.0011975700000000, 0.0006929100000000, 0.0012119000000000 ] - [ -0.0002101300000000, 0.0016936200000000, -0.0011659800000000 ] - [ 0.0011975700000000, -0.0006929100000000, 0.0012119000000000 ] - [ 0.0013321000000000, 0.0000000000000000, 0.0026793000000000 ] - [ 0.0012226700000000, 0.0000000000000000, -0.0022772000000000 ] - [ 0.0001984100000000, 0.0000000000000000, -0.0001370900000000 ] - [ -0.0000809900000000, 0.0000000000000000, -0.0002629200000000 ]- atom: 73 displacement: [ -0.0099999643502973, 0.0000000000000000, 0.0000267019247058 ] forces: - [ -0.0027327600000000, -0.0009338200000000, -0.0000334000000000 ] - [ 0.0014374400000000, -0.0002593100000000, 0.0000735800000000 ] - [ -0.0027327600000000, 0.0009338200000000, -0.0000334000000000 ] - [ 0.0014374400000000, 0.0002593100000000, 0.0000735800000000 ] - [ -0.0008088800000000, 0.0000000000000000, -0.0026282800000000 ] - [ 0.0014978200000000, 0.0000000000000000, 0.0045919200000000 ] - [ -0.0003836100000000, 0.0000000000000000, 0.0000826200000000 ] - [ 0.0000908400000000, 0.0000000000000000, 0.0002333700000000 ] - [ 0.0029851600000000, 0.0036612200000000, -0.0074455000000000 ] - [ 0.0035248200000000, -0.0001530500000000, 0.0046185300000000 ] - [ -0.0004492800000000, -0.0009354600000000, -0.0002189000000000 ] - [ 0.0006617400000000, 0.0007758500000000, 0.0004358100000000 ] - [ 0.0029851600000000, -0.0036612200000000, -0.0074455000000000 ] - [ 0.0035248200000000, 0.0001530500000000, 0.0046185300000000 ] - [ -0.0004492800000000, 0.0009354600000000, -0.0002189000000000 ] - [ 0.0006617400000000, -0.0007758500000000, 0.0004358100000000 ] - [ 0.0066245200000000, 0.0169865600000000, 0.0074299500000000 ] - [ 0.0026092500000000, -0.0000324900000000, -0.0001839700000000 ] - [ -0.0006366300000000, -0.0006592900000000, -0.0004841100000000 ] - [ 0.0001599200000000, -0.0000204800000000, -0.0001597100000000 ] - [ 0.0066245200000000, -0.0169865600000000, 0.0074299500000000 ] - [ 0.0026092500000000, 0.0000324900000000, -0.0001839700000000 ] - [ -0.0006366300000000, 0.0006592900000000, -0.0004841100000000 ] - [ 0.0001599200000000, 0.0000204800000000, -0.0001597100000000 ] - [ 0.0000209100000000, 0.0008989000000000, -0.0000863700000000 ] - [ 0.0001626400000000, -0.0003417000000000, -0.0002045600000000 ] - [ 0.0014554500000000, -0.0011160200000000, -0.0034320500000000 ] - [ 0.0006643700000000, 0.0019586200000000, 0.0007500300000000 ] - [ 0.0014554500000000, 0.0011160200000000, -0.0034320500000000 ] - [ 0.0006643700000000, -0.0019586200000000, 0.0007500300000000 ] - [ 0.0000209100000000, -0.0008989000000000, -0.0000863700000000 ] - [ 0.0001626400000000, 0.0003417000000000, -0.0002045600000000 ] - [ -0.0028868600000000, 0.0086053400000000, -0.0103842900000000 ] - [ 0.0011963600000000, -0.0000100200000000, 0.0002518500000000 ] - [ -0.0001586900000000, 0.0001301100000000, 0.0000314800000000 ] - [ 0.0000997600000000, 0.0001076800000000, 0.0000723200000000 ] - [ -0.0028868600000000, -0.0086053400000000, -0.0103842900000000 ] - [ 0.0011963600000000, 0.0000100200000000, 0.0002518500000000 ] - [ -0.0001586900000000, -0.0001301100000000, 0.0000314800000000 ] - [ 0.0000997600000000, -0.0001076800000000, 0.0000723200000000 ] - [ -0.0005336200000000, 0.0002987700000000, -0.0000978600000000 ] - [ 0.0007668000000000, -0.0008044400000000, 0.0006007200000000 ] - [ 0.0005290300000000, -0.0015202500000000, 0.0005308200000000 ] - [ 0.0008047100000000, 0.0001841600000000, 0.0007026300000000 ] - [ 0.0005290300000000, 0.0015202500000000, 0.0005308200000000 ] - [ 0.0008047100000000, -0.0001841600000000, 0.0007026300000000 ] - [ -0.0005336200000000, -0.0002987700000000, -0.0000978600000000 ] - [ 0.0007668000000000, 0.0008044400000000, 0.0006007200000000 ] - [ -0.2333875700000000, 0.0000000000000000, 0.0656163900000000 ] - [ 0.0098486900000000, 0.0000000000000000, 0.0016108500000000 ] - [ -0.0012183100000000, 0.0000000000000000, -0.0000593200000000 ] - [ 0.0011021100000000, 0.0000000000000000, -0.0002338600000000 ] - [ 0.0030416800000000, 0.0010067000000000, 0.0000009600000000 ] - [ -0.0010421900000000, -0.0029559000000000, -0.0002079200000000 ] - [ 0.0030416800000000, -0.0010067000000000, 0.0000009600000000 ] - [ -0.0010421900000000, 0.0029559000000000, -0.0002079200000000 ] - [ -0.0118521800000000, 0.0119103200000000, 0.0218373600000000 ] - [ -0.0025462400000000, 0.0001090900000000, -0.0004002800000000 ] - [ 0.0004247000000000, -0.0001590700000000, 0.0000750600000000 ] - [ -0.0003570500000000, 0.0000886000000000, 0.0000979300000000 ] - [ -0.0118521800000000, -0.0119103200000000, 0.0218373600000000 ] - [ -0.0025462400000000, -0.0001090900000000, -0.0004002800000000 ] - [ 0.0004247000000000, 0.0001590700000000, 0.0000750600000000 ] - [ -0.0003570500000000, -0.0000886000000000, 0.0000979300000000 ] - [ 0.0006605000000000, -0.0014621900000000, 0.0002357200000000 ] - [ -0.0000867700000000, 0.0002382300000000, 0.0001754600000000 ] - [ -0.0102416800000000, 0.0191468600000000, -0.0073706400000000 ] - [ -0.0026704700000000, -0.0020504200000000, 0.0000169600000000 ] - [ -0.0102416800000000, -0.0191468600000000, -0.0073706400000000 ] - [ -0.0026704700000000, 0.0020504200000000, 0.0000169600000000 ] - [ 0.0006605000000000, 0.0014621900000000, 0.0002357200000000 ] - [ -0.0000867700000000, -0.0002382300000000, 0.0001754600000000 ] - [ 0.3148436100000000, 0.0000000000000000, -0.1119062200000000 ] - [ -0.0057232800000000, 0.0000000000000000, 0.0005978100000000 ] - [ 0.0011375200000000, 0.0000000000000000, -0.0000421300000000 ] - [ -0.0005301100000000, 0.0000000000000000, 0.0000179000000000 ] - [ 0.0011138300000000, 0.0006323800000000, 0.0001615600000000 ] - [ -0.0012964900000000, -0.0001011200000000, -0.0004287900000000 ] - [ 0.0011138300000000, -0.0006323800000000, 0.0001615600000000 ] - [ -0.0012964900000000, 0.0001011200000000, -0.0004287900000000 ] - [ -0.0057797000000000, 0.0000000000000000, -0.0018635800000000 ] - [ -0.0455712200000000, 0.0000000000000000, 0.0061627500000000 ] - [ -0.0003474500000000, 0.0000000000000000, -0.0002209100000000 ] - [ 0.0004512800000000, 0.0000000000000000, 0.0001857800000000 ] - [ -0.0017351900000000, -0.0017798400000000, 0.0015517100000000 ] - [ -0.0002378800000000, 0.0012045200000000, -0.0004818000000000 ] - [ -0.0017351900000000, 0.0017798400000000, 0.0015517100000000 ] - [ -0.0002378800000000, -0.0012045200000000, -0.0004818000000000 ] - [ -0.0016231400000000, 0.0083783200000000, 0.0134213600000000 ] - [ -0.0023179900000000, -0.0002764200000000, -0.0016189600000000 ] - [ 0.0003709200000000, 0.0002085900000000, 0.0001798600000000 ] - [ -0.0008105000000000, 0.0005601800000000, -0.0005204400000000 ] - [ -0.0016231400000000, -0.0083783200000000, 0.0134213600000000 ] - [ -0.0023179900000000, 0.0002764200000000, -0.0016189600000000 ] - [ 0.0003709200000000, -0.0002085900000000, 0.0001798600000000 ] - [ -0.0008105000000000, -0.0005601800000000, -0.0005204400000000 ] - [ -0.0005712300000000, -0.0007424400000000, 0.0002082400000000 ] - [ 0.0001023700000000, 0.0011256400000000, -0.0003443600000000 ] - [ -0.0002583700000000, 0.0003810500000000, -0.0006595800000000 ] - [ 0.0003394200000000, -0.0017114300000000, 0.0002584600000000 ] - [ -0.0002583700000000, -0.0003810500000000, -0.0006595800000000 ] - [ 0.0003394200000000, 0.0017114300000000, 0.0002584600000000 ] - [ -0.0005712300000000, 0.0007424400000000, 0.0002082400000000 ] - [ 0.0001023700000000, -0.0011256400000000, -0.0003443600000000 ] - [ 0.0000953100000000, 0.0016979100000000, 0.0016500100000000 ] - [ -0.0013104000000000, -0.0006903400000000, -0.0007369000000000 ] - [ 0.0000953100000000, -0.0016979100000000, 0.0016500100000000 ] - [ -0.0013104000000000, 0.0006903400000000, -0.0007369000000000 ] - [ -0.0012273300000000, 0.0000000000000000, -0.0031537700000000 ] - [ -0.0010974500000000, 0.0000000000000000, 0.0018218000000000 ] - [ -0.0000834600000000, 0.0000000000000000, -0.0003373400000000 ] - [ 0.0001945800000000, 0.0000000000000000, -0.0002117600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006882300000000, -0.0024143600000000, -0.0005343600000000 ] - [ 0.0000136000000000, -0.0001699800000000, -0.0001635400000000 ] - [ -0.0003669400000000, -0.0024192400000000, 0.0002091200000000 ] - [ 0.0002806400000000, -0.0001722600000000, -0.0001590900000000 ] - [ -0.0001549300000000, 0.0035704400000000, 0.0001730400000000 ] - [ -0.0001555500000000, 0.0012290000000000, 0.0001450800000000 ] - [ -0.0001515300000000, -0.0012049600000000, 0.0001599700000000 ] - [ -0.0001517300000000, -0.0009613500000000, 0.0001609400000000 ] - [ -0.0055732700000000, 0.0003428100000000, 0.0001201200000000 ] - [ 0.0026776300000000, 0.0025727800000000, 0.0030207100000000 ] - [ 0.0001579700000000, -0.0020839900000000, 0.0003800800000000 ] - [ -0.0006386100000000, -0.0019533200000000, -0.0000803300000000 ] - [ 0.0055531600000000, 0.0003615700000000, -0.0000583000000000 ] - [ -0.0026943500000000, 0.0025882700000000, -0.0030516300000000 ] - [ -0.0001562000000000, -0.0020907600000000, -0.0003780200000000 ] - [ 0.0006355500000000, -0.0019490800000000, 0.0000766700000000 ] - [ -0.0103652900000000, -0.0035186800000000, -0.0026360800000000 ] - [ 0.0001839000000000, 0.0006401700000000, -0.0000553000000000 ] - [ -0.0006822500000000, -0.0012889000000000, -0.0005048800000000 ] - [ -0.0003994600000000, -0.0009402900000000, -0.0003872300000000 ] - [ 0.0100264300000000, -0.0029395500000000, 0.0020995700000000 ] - [ -0.0005090200000000, 0.0012577600000000, -0.0005334300000000 ] - [ 0.0003763500000000, -0.0006733500000000, -0.0000840300000000 ] - [ 0.0000917200000000, -0.0003215800000000, -0.0002032000000000 ] - [ -0.0000168300000000, -0.0008489100000000, -0.0003022000000000 ] - [ 0.0001732800000000, -0.0002470700000000, -0.0002649100000000 ] - [ 0.0010666900000000, -0.0004795700000000, -0.0030125300000000 ] - [ -0.0002927900000000, 0.0001762900000000, -0.0002322900000000 ] - [ -0.0010162500000000, -0.0006973000000000, 0.0028983100000000 ] - [ 0.0003378100000000, -0.0000304200000000, 0.0000896500000000 ] - [ 0.0000641700000000, -0.0010626300000000, 0.0001658600000000 ] - [ -0.0001236900000000, -0.0004697500000000, 0.0001279700000000 ] - [ -0.0044559800000000, 0.0020571500000000, 0.0058503700000000 ] - [ 0.0000366500000000, 0.0007035900000000, -0.0002638100000000 ] - [ -0.0001892400000000, -0.0005552600000000, 0.0004489700000000 ] - [ -0.0000987900000000, -0.0003877500000000, 0.0003673500000000 ] - [ 0.0043661300000000, 0.0018407700000000, -0.0057376300000000 ] - [ -0.0000925400000000, 0.0004818000000000, 0.0003987500000000 ] - [ 0.0001424000000000, -0.0007750200000000, -0.0003123300000000 ] - [ 0.0000498500000000, -0.0006085800000000, -0.0002312800000000 ] - [ 0.0005655600000000, -0.0012856800000000, 0.0004758200000000 ] - [ 0.0003600800000000, -0.0008171100000000, 0.0003582700000000 ] - [ 0.0010686800000000, -0.0020207100000000, 0.0011295900000000 ] - [ -0.0000322500000000, 0.0001375000000000, 0.0002306100000000 ] - [ -0.0007653000000000, -0.0014090800000000, -0.0005412000000000 ] - [ 0.0003368700000000, 0.0007597700000000, 0.0003563600000000 ] - [ -0.0002545500000000, -0.0006647100000000, 0.0001154400000000 ] - [ -0.0000555700000000, -0.0002019700000000, 0.0002298800000000 ] - [ 0.0005938500000000, 0.0864193800000000, -0.0004993900000000 ] - [ -0.0000405800000000, 0.0047835900000000, -0.0002489100000000 ] - [ -0.0000069500000000, -0.0032532700000000, -0.0002465200000000 ] - [ -0.0000170800000000, -0.0026718800000000, -0.0002491200000000 ] - [ -0.0030300400000000, -0.0017560300000000, 0.0004502000000000 ] - [ 0.0029169900000000, -0.0013436600000000, 0.0021109800000000 ] - [ 0.0030262100000000, -0.0017516700000000, 0.0000466200000000 ] - [ -0.0028686100000000, -0.0013584400000000, -0.0016047200000000 ] - [ -0.0292959700000000, -0.0005142700000000, 0.0234049800000000 ] - [ 0.0008917400000000, -0.0024188200000000, -0.0006986000000000 ] - [ -0.0000582700000000, 0.0018182700000000, 0.0008096300000000 ] - [ -0.0001754400000000, 0.0014253200000000, 0.0006542500000000 ] - [ 0.0291442000000000, -0.0005233800000000, -0.0228456400000000 ] - [ -0.0008145200000000, -0.0024204900000000, 0.0009521500000000 ] - [ 0.0001154500000000, 0.0018118000000000, -0.0005578300000000 ] - [ 0.0002377600000000, 0.0014236500000000, -0.0004031100000000 ] - [ 0.0000973800000000, 0.0013321000000000, 0.0003601400000000 ] - [ 0.0000149200000000, 0.0004312100000000, 0.0001913100000000 ] - [ -0.0132624800000000, 0.0132451700000000, -0.0061470900000000 ] - [ 0.0013743300000000, -0.0009673400000000, 0.0008443500000000 ] - [ 0.0140363300000000, 0.0142882100000000, 0.0067317500000000 ] - [ -0.0008642800000000, -0.0002370800000000, -0.0004251700000000 ] - [ 0.0003940100000000, 0.0020678200000000, 0.0000624400000000 ] - [ 0.0004756100000000, 0.0011789300000000, 0.0002322900000000 ] - [ -0.0005571200000000, -0.1001853900000000, -0.0000778900000000 ] - [ 0.0002400900000000, -0.0015444600000000, -0.0000256400000000 ] - [ 0.0002182600000000, 0.0015734500000000, -0.0000224900000000 ] - [ 0.0002203900000000, 0.0010782400000000, -0.0000213600000000 ] - [ -0.0016605100000000, 0.0011329800000000, -0.0013370200000000 ] - [ 0.0009616300000000, 0.0003191400000000, 0.0005095100000000 ] - [ 0.0015132200000000, 0.0011312000000000, 0.0013500200000000 ] - [ -0.0010816300000000, 0.0003189300000000, -0.0004840100000000 ] - [ 0.0000811400000000, -0.0018396100000000, -0.0000036300000000 ] - [ 0.0001700400000000, -0.0163909200000000, -0.0000597200000000 ] - [ 0.0000685600000000, 0.0008439300000000, -0.0000084900000000 ] - [ 0.0000640000000000, 0.0008169000000000, -0.0000118600000000 ] - [ 0.0015605100000000, 0.0019922600000000, -0.0010942400000000 ] - [ -0.0014207600000000, 0.0002345100000000, 0.0000124100000000 ] - [ -0.0019879700000000, 0.0019794400000000, 0.0011269700000000 ] - [ 0.0009726100000000, 0.0002426500000000, 0.0000352400000000 ] - [ -0.0045404100000000, 0.0038262900000000, 0.0080887200000000 ] - [ -0.0002940200000000, -0.0005870700000000, -0.0005100300000000 ] - [ -0.0005250000000000, 0.0016493000000000, -0.0001040100000000 ] - [ -0.0003067900000000, 0.0012619200000000, -0.0000527900000000 ] - [ 0.0041326100000000, 0.0031509900000000, -0.0086906600000000 ] - [ -0.0001850000000000, -0.0013366300000000, 0.0000992200000000 ] - [ 0.0000306300000000, 0.0009049200000000, -0.0003199400000000 ] - [ -0.0001818000000000, 0.0005185000000000, -0.0003657500000000 ] - [ 0.0006611300000000, 0.0012707500000000, -0.0006304100000000 ] - [ -0.0004378600000000, 0.0010581600000000, -0.0009189200000000 ] - [ -0.0008440100000000, 0.0003955400000000, -0.0009947500000000 ] - [ 0.0009772500000000, 0.0001563200000000, 0.0001605800000000 ] - [ 0.0007888800000000, 0.0003917800000000, 0.0007465700000000 ] - [ -0.0010440000000000, 0.0001415200000000, -0.0004165600000000 ] - [ -0.0007152500000000, 0.0012617800000000, 0.0003775300000000 ] - [ 0.0003737400000000, 0.0010582000000000, 0.0006657200000000 ] - [ -0.0007684900000000, 0.0019696600000000, 0.0000946600000000 ] - [ 0.0008866100000000, 0.0007488600000000, 0.0008521200000000 ] - [ 0.0006499400000000, 0.0019808500000000, 0.0003735700000000 ] - [ -0.0009962400000000, 0.0007434600000000, -0.0003647300000000 ] - [ 0.0000534700000000, -0.0031390000000000, -0.0002391600000000 ] - [ 0.0000578500000000, -0.0035982600000000, -0.0002464500000000 ] - [ 0.0000609600000000, 0.0012861700000000, -0.0002387700000000 ] - [ 0.0000582600000000, 0.0011170500000000, -0.0002394500000000 ]- atom: 73 displacement: [ -0.0038840672446515, 0.0000000000000000, 0.0092148804462687 ] forces: - [ -0.0014422100000000, -0.0017692400000000, 0.0000319900000000 ] - [ 0.0006961800000000, -0.0001601500000000, -0.0001312500000000 ] - [ -0.0014422100000000, 0.0017692400000000, 0.0000319900000000 ] - [ 0.0006961800000000, 0.0001601500000000, -0.0001312500000000 ] - [ 0.0010639700000000, 0.0000000000000000, -0.0038855100000000 ] - [ -0.0003743300000000, 0.0000000000000000, 0.0012356600000000 ] - [ -0.0002354000000000, 0.0000000000000000, 0.0000932100000000 ] - [ -0.0000793200000000, 0.0000000000000000, 0.0001881500000000 ] - [ 0.0042864200000000, 0.0023352900000000, -0.0101938800000000 ] - [ 0.0004961400000000, 0.0005476100000000, 0.0011563500000000 ] - [ -0.0000146800000000, -0.0005792100000000, -0.0002795600000000 ] - [ 0.0002661700000000, 0.0002031400000000, 0.0000818700000000 ] - [ 0.0042864200000000, -0.0023352900000000, -0.0101938800000000 ] - [ 0.0004961400000000, -0.0005476100000000, 0.0011563500000000 ] - [ -0.0000146800000000, 0.0005792100000000, -0.0002795600000000 ] - [ 0.0002661700000000, -0.0002031400000000, 0.0000818700000000 ] - [ -0.0007005900000000, 0.0062819400000000, 0.0091533800000000 ] - [ 0.0010196100000000, 0.0002740500000000, -0.0000549400000000 ] - [ -0.0003135900000000, -0.0004301900000000, -0.0003542900000000 ] - [ -0.0000081000000000, -0.0001706800000000, -0.0002380900000000 ] - [ -0.0007005900000000, -0.0062819400000000, 0.0091533800000000 ] - [ 0.0010196100000000, -0.0002740500000000, -0.0000549400000000 ] - [ -0.0003135900000000, 0.0004301900000000, -0.0003542900000000 ] - [ -0.0000081000000000, 0.0001706800000000, -0.0002380900000000 ] - [ -0.0000946600000000, 0.0004532500000000, 0.0001965700000000 ] - [ 0.0000725400000000, -0.0000888700000000, -0.0000119600000000 ] - [ 0.0009512400000000, -0.0009793800000000, 0.0003544200000000 ] - [ 0.0005008900000000, 0.0010834700000000, 0.0007976600000000 ] - [ 0.0009512400000000, 0.0009793800000000, 0.0003544200000000 ] - [ 0.0005008900000000, -0.0010834700000000, 0.0007976600000000 ] - [ -0.0000946600000000, -0.0004532500000000, 0.0001965700000000 ] - [ 0.0000725400000000, 0.0000888700000000, -0.0000119600000000 ] - [ 0.0053336800000000, 0.0123374200000000, -0.0110679100000000 ] - [ 0.0003996700000000, 0.0000995800000000, 0.0001044400000000 ] - [ -0.0000734900000000, 0.0000796600000000, 0.0001148500000000 ] - [ 0.0000300300000000, 0.0000994800000000, 0.0000859200000000 ] - [ 0.0053336800000000, -0.0123374200000000, -0.0110679100000000 ] - [ 0.0003996700000000, -0.0000995800000000, 0.0001044400000000 ] - [ -0.0000734900000000, -0.0000796600000000, 0.0001148500000000 ] - [ 0.0000300300000000, -0.0000994800000000, 0.0000859200000000 ] - [ -0.0001810700000000, 0.0001643000000000, 0.0000673000000000 ] - [ 0.0003675500000000, -0.0004779600000000, 0.0003980800000000 ] - [ 0.0016826500000000, -0.0033508500000000, 0.0030604800000000 ] - [ 0.0003275500000000, -0.0000961400000000, 0.0005004900000000 ] - [ 0.0016826500000000, 0.0033508500000000, 0.0030604800000000 ] - [ 0.0003275500000000, 0.0000961400000000, 0.0005004900000000 ] - [ -0.0001810700000000, -0.0001643000000000, 0.0000673000000000 ] - [ 0.0003675500000000, 0.0004779600000000, 0.0003980800000000 ] - [ -0.1517575600000000, 0.0000000000000000, 0.1283688800000000 ] - [ 0.0048045000000000, 0.0000000000000000, 0.0020161200000000 ] - [ -0.0004917100000000, 0.0000000000000000, 0.0000494500000000 ] - [ 0.0004740600000000, 0.0000000000000000, -0.0001940500000000 ] - [ 0.0025357600000000, 0.0003196400000000, -0.0007446700000000 ] - [ -0.0013404200000000, 0.0001328500000000, 0.0005232200000000 ] - [ 0.0025357600000000, -0.0003196400000000, -0.0007446700000000 ] - [ -0.0013404200000000, -0.0001328500000000, 0.0005232200000000 ] - [ -0.0354775000000000, 0.0197435700000000, 0.0219263800000000 ] - [ -0.0009043800000000, -0.0002331300000000, -0.0005116300000000 ] - [ 0.0001878000000000, -0.0001375400000000, 0.0000444100000000 ] - [ -0.0001175400000000, 0.0000200100000000, 0.0001010700000000 ] - [ -0.0354775000000000, -0.0197435700000000, 0.0219263800000000 ] - [ -0.0009043800000000, 0.0002331300000000, -0.0005116300000000 ] - [ 0.0001878000000000, 0.0001375400000000, 0.0000444100000000 ] - [ -0.0001175400000000, -0.0000200100000000, 0.0001010700000000 ] - [ 0.0004803100000000, -0.0006956200000000, 0.0000793600000000 ] - [ 0.0000802200000000, -0.0000661000000000, 0.0001515900000000 ] - [ -0.0001313700000000, 0.0034693800000000, -0.0053167600000000 ] - [ -0.0021965600000000, -0.0010832600000000, -0.0004390700000000 ] - [ -0.0001313700000000, -0.0034693800000000, -0.0053167600000000 ] - [ -0.0021965600000000, 0.0010832600000000, -0.0004390700000000 ] - [ 0.0004803100000000, 0.0006956200000000, 0.0000793600000000 ] - [ 0.0000802200000000, 0.0000661000000000, 0.0001515900000000 ] - [ 0.2237155700000000, 0.0000000000000000, -0.1760783600000000 ] - [ -0.0026511900000000, 0.0000000000000000, -0.0000547000000000 ] - [ 0.0005979300000000, 0.0000000000000000, -0.0001251000000000 ] - [ -0.0001098000000000, 0.0000000000000000, -0.0000286300000000 ] - [ 0.0009026700000000, -0.0001894100000000, -0.0003739300000000 ] - [ -0.0008809300000000, 0.0000740900000000, -0.0001319000000000 ] - [ 0.0009026700000000, 0.0001894100000000, -0.0003739300000000 ] - [ -0.0008809300000000, -0.0000740900000000, -0.0001319000000000 ] - [ -0.0033822200000000, 0.0000000000000000, -0.0016132500000000 ] - [ 0.0007305600000000, 0.0000000000000000, -0.0098817300000000 ] - [ -0.0001168600000000, 0.0000000000000000, -0.0001313600000000 ] - [ 0.0001877000000000, 0.0000000000000000, -0.0000273200000000 ] - [ -0.0022109200000000, -0.0017070100000000, -0.0000106200000000 ] - [ 0.0002257900000000, 0.0004572200000000, -0.0005402600000000 ] - [ -0.0022109200000000, 0.0017070100000000, -0.0000106200000000 ] - [ 0.0002257900000000, -0.0004572200000000, -0.0005402600000000 ] - [ -0.0084616000000000, 0.0156551900000000, 0.0183385900000000 ] - [ -0.0008181600000000, 0.0000706200000000, -0.0006435900000000 ] - [ 0.0000300600000000, 0.0002361400000000, 0.0000167700000000 ] - [ -0.0004538300000000, 0.0004313600000000, -0.0003193700000000 ] - [ -0.0084616000000000, -0.0156551900000000, 0.0183385900000000 ] - [ -0.0008181600000000, -0.0000706200000000, -0.0006435900000000 ] - [ 0.0000300600000000, -0.0002361400000000, 0.0000167700000000 ] - [ -0.0004538300000000, -0.0004313600000000, -0.0003193700000000 ] - [ -0.0003776700000000, -0.0003533500000000, 0.0002843500000000 ] - [ 0.0000039600000000, 0.0001248800000000, -0.0001177000000000 ] - [ -0.0006004600000000, -0.0000508300000000, 0.0003239800000000 ] - [ 0.0007084100000000, 0.0001870800000000, 0.0001357000000000 ] - [ -0.0006004600000000, 0.0000508300000000, 0.0003239800000000 ] - [ 0.0007084100000000, -0.0001870800000000, 0.0001357000000000 ] - [ -0.0003776700000000, 0.0003533500000000, 0.0002843500000000 ] - [ 0.0000039600000000, -0.0001248800000000, -0.0001177000000000 ] - [ -0.0003706100000000, 0.0015007400000000, 0.0021855900000000 ] - [ -0.0004155300000000, -0.0001317200000000, 0.0000041800000000 ] - [ -0.0003706100000000, -0.0015007400000000, 0.0021855900000000 ] - [ -0.0004155300000000, 0.0001317200000000, 0.0000041800000000 ] - [ 0.0010016000000000, 0.0000000000000000, -0.0001286500000000 ] - [ -0.0014666800000000, 0.0000000000000000, 0.0031495800000000 ] - [ 0.0000023700000000, 0.0000000000000000, -0.0002511400000000 ] - [ 0.0000879300000000, 0.0000000000000000, -0.0001765100000000 ]- atom: 73 displacement: [ 0.0038840672446515, 0.0000000000000000, -0.0092148804462687 ] forces: - [ 0.0017217600000000, 0.0017673800000000, -0.0003444300000000 ] - [ -0.0003870500000000, 0.0001613100000000, -0.0001894300000000 ] - [ 0.0017217600000000, -0.0017673800000000, -0.0003444300000000 ] - [ -0.0003870500000000, -0.0001613100000000, -0.0001894300000000 ] - [ -0.0013981400000000, 0.0000000000000000, 0.0042043900000000 ] - [ 0.0000793800000000, 0.0000000000000000, -0.0009279300000000 ] - [ -0.0000685500000000, 0.0000000000000000, 0.0002270700000000 ] - [ -0.0002207300000000, 0.0000000000000000, 0.0001339400000000 ] - [ -0.0042364700000000, -0.0023295700000000, 0.0101961900000000 ] - [ -0.0004766300000000, -0.0005548700000000, -0.0011248100000000 ] - [ 0.0000174500000000, 0.0005684600000000, 0.0002789200000000 ] - [ -0.0002648500000000, -0.0001965300000000, -0.0000790000000000 ] - [ -0.0042364700000000, 0.0023295700000000, 0.0101961900000000 ] - [ -0.0004766300000000, 0.0005548700000000, -0.0011248100000000 ] - [ 0.0000174500000000, -0.0005684600000000, 0.0002789200000000 ] - [ -0.0002648500000000, 0.0001965300000000, -0.0000790000000000 ] - [ 0.0005913100000000, -0.0067248700000000, -0.0097926600000000 ] - [ -0.0013268800000000, -0.0008824300000000, -0.0005274300000000 ] - [ 0.0000034100000000, -0.0001867800000000, -0.0002341100000000 ] - [ -0.0002964400000000, -0.0004429100000000, -0.0003493100000000 ] - [ 0.0005913100000000, 0.0067248700000000, -0.0097926600000000 ] - [ -0.0013268800000000, 0.0008824300000000, -0.0005274300000000 ] - [ 0.0000034100000000, 0.0001867800000000, -0.0002341100000000 ] - [ -0.0002964400000000, 0.0004429100000000, -0.0003493100000000 ] - [ 0.0001413000000000, -0.0002285900000000, -0.0003344700000000 ] - [ -0.0000249400000000, 0.0003091900000000, -0.0001215500000000 ] - [ -0.0008999600000000, 0.0012031400000000, -0.0005324700000000 ] - [ -0.0004523100000000, -0.0008643000000000, -0.0009262300000000 ] - [ -0.0008999600000000, -0.0012031400000000, -0.0005324700000000 ] - [ -0.0004523100000000, 0.0008643000000000, -0.0009262300000000 ] - [ 0.0001413000000000, 0.0002285900000000, -0.0003344700000000 ] - [ -0.0000249400000000, -0.0003091900000000, -0.0001215500000000 ] - [ -0.0054497200000000, -0.0121622400000000, 0.0112402900000000 ] - [ -0.0004472300000000, 0.0001230700000000, 0.0000292100000000 ] - [ 0.0000287600000000, 0.0001411700000000, 0.0000174300000000 ] - [ -0.0000759100000000, 0.0001220400000000, 0.0000474300000000 ] - [ -0.0054497200000000, 0.0121622400000000, 0.0112402900000000 ] - [ -0.0004472300000000, -0.0001230700000000, 0.0000292100000000 ] - [ 0.0000287600000000, -0.0001411700000000, 0.0000174300000000 ] - [ -0.0000759100000000, -0.0001220400000000, 0.0000474300000000 ] - [ 0.0004847600000000, -0.0007793100000000, 0.0005162900000000 ] - [ -0.0000595500000000, -0.0001378100000000, 0.0001902300000000 ] - [ -0.0013793500000000, 0.0027473200000000, -0.0025080600000000 ] - [ -0.0000187000000000, -0.0005228700000000, 0.0000875000000000 ] - [ -0.0013793500000000, -0.0027473200000000, -0.0025080600000000 ] - [ -0.0000187000000000, 0.0005228700000000, 0.0000875000000000 ] - [ 0.0004847600000000, 0.0007793100000000, 0.0005162900000000 ] - [ -0.0000595500000000, 0.0001378100000000, 0.0001902300000000 ] - [ 0.1417722500000000, 0.0000000000000000, -0.1249951000000000 ] - [ -0.0048255500000000, 0.0000000000000000, -0.0025195100000000 ] - [ 0.0004677000000000, 0.0000000000000000, -0.0005271500000000 ] - [ -0.0004986400000000, 0.0000000000000000, -0.0002970600000000 ] - [ -0.0025221600000000, -0.0003208200000000, 0.0012270900000000 ] - [ 0.0013762700000000, -0.0001407600000000, -0.0000462700000000 ] - [ -0.0025221600000000, 0.0003208200000000, 0.0012270900000000 ] - [ 0.0013762700000000, 0.0001407600000000, -0.0000462700000000 ] - [ 0.0347743300000000, -0.0191372200000000, -0.0212300300000000 ] - [ 0.0009567700000000, 0.0002372400000000, 0.0007668800000000 ] - [ -0.0001253800000000, 0.0001359400000000, 0.0002042600000000 ] - [ 0.0001764600000000, -0.0000218100000000, 0.0001498400000000 ] - [ 0.0347743300000000, 0.0191372200000000, -0.0212300300000000 ] - [ 0.0009567700000000, -0.0002372400000000, 0.0007668800000000 ] - [ -0.0001253800000000, -0.0001359400000000, 0.0002042600000000 ] - [ 0.0001764600000000, 0.0000218100000000, 0.0001498400000000 ] - [ 0.0000155300000000, -0.0000515900000000, 0.0003429700000000 ] - [ 0.0004043400000000, -0.0006729400000000, 0.0002666600000000 ] - [ 0.0005000900000000, -0.0040607500000000, 0.0057208000000000 ] - [ 0.0026711400000000, 0.0003475700000000, 0.0008421800000000 ] - [ 0.0005000900000000, 0.0040607500000000, 0.0057208000000000 ] - [ 0.0026711400000000, -0.0003475700000000, 0.0008421800000000 ] - [ 0.0000155300000000, 0.0000515900000000, 0.0003429700000000 ] - [ 0.0004043400000000, 0.0006729400000000, 0.0002666600000000 ] - [ -0.2124007100000000, 0.0000000000000000, 0.1723513500000000 ] - [ 0.0030861100000000, 0.0000000000000000, 0.0000159600000000 ] - [ -0.0001592000000000, 0.0000000000000000, 0.0000872800000000 ] - [ 0.0005364100000000, 0.0000000000000000, -0.0000084700000000 ] - [ -0.0010403400000000, 0.0001902200000000, 0.0003864700000000 ] - [ 0.0007480400000000, -0.0000748000000000, 0.0001478500000000 ] - [ -0.0010403400000000, -0.0001902200000000, 0.0003864700000000 ] - [ 0.0007480400000000, 0.0000748000000000, 0.0001478500000000 ] - [ 0.0035336800000000, 0.0000000000000000, 0.0016130100000000 ] - [ -0.0003971700000000, 0.0000000000000000, 0.0097055000000000 ] - [ 0.0002571100000000, 0.0000000000000000, 0.0001232200000000 ] - [ -0.0000520000000000, 0.0000000000000000, 0.0000123600000000 ] - [ 0.0017895700000000, 0.0017115700000000, 0.0000688900000000 ] - [ -0.0006665600000000, -0.0004564500000000, 0.0005771600000000 ] - [ 0.0017895700000000, -0.0017115700000000, 0.0000688900000000 ] - [ -0.0006665600000000, 0.0004564500000000, 0.0005771600000000 ] - [ 0.0081580600000000, -0.0152165900000000, -0.0191191100000000 ] - [ 0.0003257000000000, 0.0006743100000000, 0.0002235500000000 ] - [ -0.0005182400000000, 0.0005058000000000, -0.0004326700000000 ] - [ -0.0000391600000000, 0.0003103300000000, -0.0001015100000000 ] - [ 0.0081580600000000, 0.0152165900000000, -0.0191191100000000 ] - [ 0.0003257000000000, -0.0006743100000000, 0.0002235500000000 ] - [ -0.0005182400000000, -0.0005058000000000, -0.0004326700000000 ] - [ -0.0000391600000000, -0.0003103300000000, -0.0001015100000000 ] - [ 0.0003195400000000, 0.0003521000000000, -0.0005348900000000 ] - [ -0.0000694500000000, -0.0001226500000000, -0.0001320200000000 ] - [ 0.0005526500000000, 0.0000487600000000, -0.0005791700000000 ] - [ -0.0007822400000000, -0.0001939900000000, -0.0003807800000000 ] - [ 0.0005526500000000, -0.0000487600000000, -0.0005791700000000 ] - [ -0.0007822400000000, 0.0001939900000000, -0.0003807800000000 ] - [ 0.0003195400000000, -0.0003521000000000, -0.0005348900000000 ] - [ -0.0000694500000000, 0.0001226500000000, -0.0001320200000000 ] - [ 0.0002472600000000, -0.0014689200000000, -0.0017039800000000 ] - [ 0.0002904500000000, 0.0001246200000000, 0.0004690500000000 ] - [ 0.0002472600000000, 0.0014689200000000, -0.0017039800000000 ] - [ 0.0002904500000000, -0.0001246200000000, 0.0004690500000000 ] - [ -0.0008925200000000, 0.0000000000000000, -0.0003743600000000 ] - [ 0.0015645400000000, 0.0000000000000000, -0.0036374600000000 ] - [ 0.0001172100000000, 0.0000000000000000, -0.0002283500000000 ] - [ 0.0000280000000000, 0.0000000000000000, -0.0003041400000000 ]- atom: 77 displacement: [ 0.0099999643502973, 0.0000000000000000, -0.0000267019247058 ] forces: - [ 0.0010910500000000, 0.0000000000000000, 0.0006893100000000 ] - [ -0.0013943900000000, 0.0000000000000000, -0.0014517700000000 ] - [ 0.0001326500000000, 0.0000000000000000, -0.0001649700000000 ] - [ 0.0001521400000000, 0.0000000000000000, -0.0001732300000000 ] - [ -0.0008875700000000, 0.0005852700000000, 0.0000699000000000 ] - [ 0.0001365600000000, -0.0015115900000000, 0.0003201600000000 ] - [ -0.0008875700000000, -0.0005852700000000, 0.0000699000000000 ] - [ 0.0001365600000000, 0.0015115900000000, 0.0003201600000000 ] - [ 0.0007983700000000, -0.0001053600000000, 0.0001650800000000 ] - [ -0.0006220300000000, -0.0001430200000000, -0.0002602700000000 ] - [ 0.0063223800000000, 0.0002490200000000, 0.0021630700000000 ] - [ -0.0031514800000000, -0.0000138200000000, -0.0024453600000000 ] - [ 0.0063223800000000, -0.0002490200000000, 0.0021630700000000 ] - [ -0.0031514800000000, 0.0000138200000000, -0.0024453600000000 ] - [ 0.0007983700000000, 0.0001053600000000, 0.0001650800000000 ] - [ -0.0006220300000000, 0.0001430200000000, -0.0002602700000000 ] - [ -0.0004564500000000, 0.0011428600000000, -0.0005761400000000 ] - [ -0.0007054300000000, -0.0014506100000000, -0.0006263100000000 ] - [ -0.0005446700000000, -0.0007567800000000, -0.0004757700000000 ] - [ 0.0000784700000000, 0.0000182200000000, -0.0002216400000000 ] - [ -0.0005446700000000, 0.0007567800000000, -0.0004757700000000 ] - [ 0.0000784700000000, -0.0000182200000000, -0.0002216400000000 ] - [ -0.0004564500000000, -0.0011428600000000, -0.0005761400000000 ] - [ -0.0007054300000000, 0.0014506100000000, -0.0006263100000000 ] - [ -0.0015953800000000, -0.0003332000000000, -0.0004377700000000 ] - [ -0.0009692900000000, 0.0032412500000000, 0.0044270900000000 ] - [ -0.0000676700000000, 0.0001285300000000, -0.0000395100000000 ] - [ 0.0001217300000000, 0.0001084600000000, -0.0000648200000000 ] - [ -0.0015953800000000, 0.0003332000000000, -0.0004377700000000 ] - [ -0.0009692900000000, -0.0032412500000000, 0.0044270900000000 ] - [ -0.0000676700000000, -0.0001285300000000, -0.0000395100000000 ] - [ 0.0001217300000000, -0.0001084600000000, -0.0000648200000000 ] - [ -0.0001289100000000, 0.0028719600000000, -0.0003027100000000 ] - [ -0.0007308300000000, -0.0005386500000000, 0.0010474700000000 ] - [ -0.0000090700000000, -0.0003152000000000, 0.0003166800000000 ] - [ -0.0000646400000000, 0.0004448700000000, -0.0000173700000000 ] - [ -0.0000090700000000, 0.0003152000000000, 0.0003166800000000 ] - [ -0.0000646400000000, -0.0004448700000000, -0.0000173700000000 ] - [ -0.0001289100000000, -0.0028719600000000, -0.0003027100000000 ] - [ -0.0007308300000000, 0.0005386500000000, 0.0010474700000000 ] - [ -0.0032857400000000, -0.0012388100000000, 0.0010762500000000 ] - [ -0.0040019000000000, 0.0065865300000000, -0.0021176300000000 ] - [ -0.0000122000000000, -0.0001565700000000, 0.0002148700000000 ] - [ 0.0003027300000000, -0.0004623800000000, 0.0003654200000000 ] - [ -0.0032857400000000, 0.0012388100000000, 0.0010762500000000 ] - [ -0.0040019000000000, -0.0065865300000000, -0.0021176300000000 ] - [ -0.0000122000000000, 0.0001565700000000, 0.0002148700000000 ] - [ 0.0003027300000000, 0.0004623800000000, 0.0003654200000000 ] - [ 0.0035645800000000, 0.0024999600000000, 0.0007219800000000 ] - [ -0.0024740700000000, -0.0009445500000000, -0.0011285400000000 ] - [ 0.0035645800000000, -0.0024999600000000, 0.0007219800000000 ] - [ -0.0024740700000000, 0.0009445500000000, -0.0011285400000000 ] - [ -0.0081288400000000, 0.0000000000000000, 0.0002187700000000 ] - [ 0.2597401700000000, 0.0000000000000000, 0.1832363000000000 ] - [ -0.0007105600000000, 0.0000000000000000, 0.0000275800000000 ] - [ 0.0007547500000000, 0.0000000000000000, 0.0006388800000000 ] - [ -0.0013976100000000, -0.0014515200000000, -0.0001010600000000 ] - [ 0.0009881600000000, 0.0005992900000000, 0.0009280700000000 ] - [ -0.0006517600000000, 0.0007875900000000, 0.0001894200000000 ] - [ 0.0005354800000000, -0.0004294700000000, 0.0001397700000000 ] - [ -0.0006517600000000, -0.0007875900000000, 0.0001894200000000 ] - [ 0.0005354800000000, 0.0004294700000000, 0.0001397700000000 ] - [ -0.0013976100000000, 0.0014515200000000, -0.0001010600000000 ] - [ 0.0009881600000000, -0.0005992900000000, 0.0009280700000000 ] - [ 0.0028364500000000, 0.0012797500000000, 0.0021082200000000 ] - [ 0.0004988200000000, -0.0024796400000000, -0.0016273600000000 ] - [ 0.0006006100000000, -0.0006092100000000, 0.0003621700000000 ] - [ -0.0000378900000000, -0.0001932500000000, 0.0001437900000000 ] - [ 0.0028364500000000, -0.0012797500000000, 0.0021082200000000 ] - [ 0.0004988200000000, 0.0024796400000000, -0.0016273600000000 ] - [ 0.0006006100000000, 0.0006092100000000, 0.0003621700000000 ] - [ -0.0000378900000000, 0.0001932500000000, 0.0001437900000000 ] - [ -0.0009637600000000, -0.0015830000000000, 0.0005442400000000 ] - [ 0.0014463800000000, 0.0010209800000000, -0.0003872000000000 ] - [ -0.0009637600000000, 0.0015830000000000, 0.0005442400000000 ] - [ 0.0014463800000000, -0.0010209800000000, -0.0003872000000000 ] - [ -0.2913965600000000, 0.0000000000000000, -0.2259623600000000 ] - [ 0.0040132800000000, 0.0000000000000000, 0.0016377000000000 ] - [ -0.0004314100000000, 0.0000000000000000, -0.0002907700000000 ] - [ 0.0002597800000000, 0.0000000000000000, 0.0002343100000000 ] - [ 0.0012968000000000, -0.0000316500000000, 0.0008072800000000 ] - [ -0.0016071400000000, 0.0000294200000000, -0.0012075800000000 ] - [ 0.0012968000000000, 0.0000316500000000, 0.0008072800000000 ] - [ -0.0016071400000000, -0.0000294200000000, -0.0012075800000000 ] - [ 0.0056301700000000, 0.0000000000000000, -0.0012718900000000 ] - [ 0.0439447700000000, 0.0000000000000000, 0.0193427700000000 ] - [ 0.0001936600000000, 0.0000000000000000, -0.0000068300000000 ] - [ -0.0006007600000000, 0.0000000000000000, -0.0000120600000000 ] - [ -0.0002500500000000, -0.0001152600000000, -0.0003774000000000 ] - [ -0.0002320100000000, 0.0008412000000000, -0.0001389800000000 ] - [ 0.0019642900000000, 0.0044098300000000, -0.0027024900000000 ] - [ 0.0029094400000000, -0.0037932500000000, 0.0011436900000000 ] - [ 0.0019642900000000, -0.0044098300000000, -0.0027024900000000 ] - [ 0.0029094400000000, 0.0037932500000000, 0.0011436900000000 ] - [ -0.0002500500000000, 0.0001152600000000, -0.0003774000000000 ] - [ -0.0002320100000000, -0.0008412000000000, -0.0001389800000000 ] - [ 0.0019490900000000, 0.0003591200000000, -0.0000879600000000 ] - [ -0.0074481400000000, -0.0018097100000000, 0.0098826600000000 ] - [ 0.0001934300000000, -0.0000296700000000, -0.0000411200000000 ] - [ -0.0002510300000000, 0.0000845400000000, -0.0002610900000000 ] - [ 0.0019490900000000, -0.0003591200000000, -0.0000879600000000 ] - [ -0.0074481400000000, 0.0018097100000000, 0.0098826600000000 ] - [ 0.0001934300000000, 0.0000296700000000, -0.0000411200000000 ] - [ -0.0002510300000000, -0.0000845400000000, -0.0002610900000000 ] - [ -0.0023847000000000, 0.0000000000000000, -0.0014626500000000 ] - [ 0.0018293000000000, 0.0000000000000000, 0.0016577800000000 ] - [ -0.0002592500000000, 0.0000000000000000, 0.0001974000000000 ] - [ 0.0001160800000000, 0.0000000000000000, 0.0003138600000000 ] - [ 0.0008146600000000, -0.0001235600000000, 0.0002449900000000 ] - [ -0.0010873800000000, 0.0008892500000000, -0.0004352600000000 ] - [ 0.0008146600000000, 0.0001235600000000, 0.0002449900000000 ] - [ -0.0010873800000000, -0.0008892500000000, -0.0004352600000000 ]- atom: 77 displacement: [ -0.0099999643502973, 0.0000000000000000, 0.0000267019247058 ] forces: - [ -0.0007973000000000, 0.0000000000000000, -0.0009542600000000 ] - [ 0.0016839700000000, 0.0000000000000000, 0.0011102100000000 ] - [ 0.0001697600000000, 0.0000000000000000, -0.0001536300000000 ] - [ 0.0001470500000000, 0.0000000000000000, -0.0001460800000000 ] - [ 0.0005884800000000, -0.0005817400000000, 0.0002505900000000 ] - [ -0.0004491500000000, 0.0014991600000000, -0.0000013200000000 ] - [ 0.0005884800000000, 0.0005817400000000, 0.0002505900000000 ] - [ -0.0004491500000000, -0.0014991600000000, -0.0000013200000000 ] - [ -0.0008005800000000, 0.0001019400000000, -0.0001651100000000 ] - [ 0.0006235600000000, 0.0001465900000000, 0.0002616800000000 ] - [ -0.0062918300000000, -0.0002366700000000, -0.0021737000000000 ] - [ 0.0031515400000000, 0.0000090600000000, 0.0024558500000000 ] - [ -0.0062918300000000, 0.0002366700000000, -0.0021737000000000 ] - [ 0.0031515400000000, -0.0000090600000000, 0.0024558500000000 ] - [ -0.0008005800000000, -0.0001019400000000, -0.0001651100000000 ] - [ 0.0006235600000000, -0.0001465900000000, 0.0002616800000000 ] - [ 0.0001526700000000, -0.0017459700000000, -0.0000108900000000 ] - [ 0.0003983900000000, 0.0008393000000000, 0.0000384100000000 ] - [ 0.0002411200000000, 0.0001445700000000, -0.0001088100000000 ] - [ -0.0003867200000000, -0.0006331200000000, -0.0003654200000000 ] - [ 0.0002411200000000, -0.0001445700000000, -0.0001088100000000 ] - [ -0.0003867200000000, 0.0006331200000000, -0.0003654200000000 ] - [ 0.0001526700000000, 0.0017459700000000, -0.0000108900000000 ] - [ 0.0003983900000000, -0.0008393000000000, 0.0000384100000000 ] - [ 0.0016366100000000, 0.0005529000000000, 0.0003014900000000 ] - [ 0.0010048300000000, -0.0030482000000000, -0.0046019700000000 ] - [ 0.0001112400000000, 0.0000942800000000, -0.0000905900000000 ] - [ -0.0000788600000000, 0.0001135400000000, -0.0000666800000000 ] - [ 0.0016366100000000, -0.0005529000000000, 0.0003014900000000 ] - [ 0.0010048300000000, 0.0030482000000000, -0.0046019700000000 ] - [ 0.0001112400000000, -0.0000942800000000, -0.0000905900000000 ] - [ -0.0000788600000000, -0.0001135400000000, -0.0000666800000000 ] - [ 0.0000921200000000, -0.0026365600000000, 0.0004323500000000 ] - [ 0.0006886600000000, 0.0007655800000000, -0.0009230000000000 ] - [ -0.0000344700000000, 0.0005366300000000, -0.0001863900000000 ] - [ 0.0000203000000000, -0.0002254000000000, 0.0001473200000000 ] - [ -0.0000344700000000, -0.0005366300000000, -0.0001863900000000 ] - [ 0.0000203000000000, 0.0002254000000000, 0.0001473200000000 ] - [ 0.0000921200000000, 0.0026365600000000, 0.0004323500000000 ] - [ 0.0006886600000000, -0.0007655800000000, -0.0009230000000000 ] - [ 0.0035711300000000, 0.0006108400000000, -0.0004828000000000 ] - [ 0.0043339100000000, -0.0072958600000000, 0.0027406300000000 ] - [ 0.0003164900000000, -0.0004558600000000, 0.0003702800000000 ] - [ -0.0000006500000000, -0.0001480000000000, 0.0002181100000000 ] - [ 0.0035711300000000, -0.0006108400000000, -0.0004828000000000 ] - [ 0.0043339100000000, 0.0072958600000000, 0.0027406300000000 ] - [ 0.0003164900000000, 0.0004558600000000, 0.0003702800000000 ] - [ -0.0000006500000000, 0.0001480000000000, 0.0002181100000000 ] - [ -0.0035714700000000, -0.0025149700000000, -0.0011967300000000 ] - [ 0.0024521200000000, 0.0009487100000000, 0.0006474700000000 ] - [ -0.0035714700000000, 0.0025149700000000, -0.0011967300000000 ] - [ 0.0024521200000000, -0.0009487100000000, 0.0006474700000000 ] - [ 0.0081608100000000, 0.0000000000000000, 0.0002792600000000 ] - [ -0.2687575100000000, 0.0000000000000000, -0.1946520500000000 ] - [ 0.0007404000000000, 0.0000000000000000, 0.0004488200000000 ] - [ -0.0007362200000000, 0.0000000000000000, -0.0001632700000000 ] - [ 0.0014513600000000, 0.0014565700000000, 0.0003411200000000 ] - [ -0.0009209200000000, -0.0006058600000000, -0.0006798300000000 ] - [ 0.0007098300000000, -0.0007936800000000, 0.0000567000000000 ] - [ -0.0004737600000000, 0.0004264700000000, 0.0001080300000000 ] - [ 0.0007098300000000, 0.0007936800000000, 0.0000567000000000 ] - [ -0.0004737600000000, -0.0004264700000000, 0.0001080300000000 ] - [ 0.0014513600000000, -0.0014565700000000, 0.0003411200000000 ] - [ -0.0009209200000000, 0.0006058600000000, -0.0006798300000000 ] - [ -0.0023367900000000, -0.0020082900000000, -0.0016866800000000 ] - [ -0.0000130300000000, 0.0017563700000000, 0.0020693200000000 ] - [ -0.0001118500000000, -0.0001291700000000, 0.0000445500000000 ] - [ 0.0005286300000000, -0.0005460400000000, 0.0002666300000000 ] - [ -0.0023367900000000, 0.0020082900000000, -0.0016866800000000 ] - [ -0.0000130300000000, -0.0017563700000000, 0.0020693200000000 ] - [ -0.0001118500000000, 0.0001291700000000, 0.0000445500000000 ] - [ 0.0005286300000000, 0.0005460400000000, 0.0002666300000000 ] - [ 0.0013881300000000, 0.0015772100000000, -0.0005796300000000 ] - [ -0.0010147900000000, -0.0010257700000000, 0.0003540700000000 ] - [ 0.0013881300000000, -0.0015772100000000, -0.0005796300000000 ] - [ -0.0010147900000000, 0.0010257700000000, 0.0003540700000000 ] - [ 0.3012933300000000, 0.0000000000000000, 0.2383364200000000 ] - [ -0.0041456100000000, 0.0000000000000000, -0.0016181000000000 ] - [ 0.0002986700000000, 0.0000000000000000, 0.0003090600000000 ] - [ -0.0003941600000000, 0.0000000000000000, -0.0002175200000000 ] - [ -0.0011634400000000, 0.0000288000000000, -0.0008229800000000 ] - [ 0.0017343100000000, -0.0000229800000000, 0.0011815500000000 ] - [ -0.0011634400000000, -0.0000288000000000, -0.0008229800000000 ] - [ 0.0017343100000000, 0.0000229800000000, 0.0011815500000000 ] - [ -0.0060398900000000, 0.0000000000000000, 0.0013051300000000 ] - [ -0.0458754500000000, 0.0000000000000000, -0.0197910600000000 ] - [ -0.0006294400000000, 0.0000000000000000, 0.0000450000000000 ] - [ 0.0001701600000000, 0.0000000000000000, 0.0000482200000000 ] - [ -0.0002419000000000, 0.0008506800000000, -0.0000329900000000 ] - [ -0.0002562400000000, -0.0001088700000000, -0.0002677100000000 ] - [ -0.0024341600000000, -0.0036146600000000, 0.0022564800000000 ] - [ -0.0034188400000000, 0.0045936600000000, -0.0015793600000000 ] - [ -0.0024341600000000, 0.0036146600000000, 0.0022564800000000 ] - [ -0.0034188400000000, -0.0045936600000000, -0.0015793600000000 ] - [ -0.0002419000000000, -0.0008506800000000, -0.0000329900000000 ] - [ -0.0002562400000000, 0.0001088700000000, -0.0002677100000000 ] - [ -0.0020108000000000, -0.0003558100000000, -0.0001667700000000 ] - [ 0.0076273600000000, 0.0017562100000000, -0.0100787900000000 ] - [ -0.0002564300000000, 0.0000230200000000, -0.0002049900000000 ] - [ 0.0001883600000000, -0.0000900600000000, 0.0000142200000000 ] - [ -0.0020108000000000, 0.0003558100000000, -0.0001667700000000 ] - [ 0.0076273600000000, -0.0017562100000000, -0.0100787900000000 ] - [ -0.0002564300000000, -0.0000230200000000, -0.0002049900000000 ] - [ 0.0001883600000000, 0.0000900600000000, 0.0000142200000000 ] - [ 0.0022605200000000, 0.0000000000000000, 0.0019182400000000 ] - [ -0.0019410100000000, 0.0000000000000000, -0.0011931400000000 ] - [ 0.0001436000000000, 0.0000000000000000, 0.0002776800000000 ] - [ -0.0002330800000000, 0.0000000000000000, 0.0001594800000000 ] - [ -0.0007014600000000, 0.0001179200000000, -0.0007229600000000 ] - [ 0.0011976900000000, -0.0008832800000000, -0.0000349700000000 ] - [ -0.0007014600000000, -0.0001179200000000, -0.0007229600000000 ] - [ 0.0011976900000000, 0.0008832800000000, -0.0000349700000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001429800000000, 0.0017019200000000, -0.0001941900000000 ] - [ 0.0001493900000000, 0.0021250200000000, -0.0001664500000000 ] - [ 0.0001530300000000, -0.0008739000000000, -0.0001635300000000 ] - [ 0.0001521500000000, -0.0005901900000000, -0.0001633400000000 ] - [ 0.0004404300000000, -0.0003198900000000, 0.0002804400000000 ] - [ -0.0010358600000000, -0.0015568100000000, 0.0000791000000000 ] - [ -0.0007484900000000, -0.0003230200000000, 0.0000424900000000 ] - [ 0.0007342600000000, -0.0015466900000000, 0.0002507900000000 ] - [ -0.0002653900000000, -0.0017224500000000, 0.0001698800000000 ] - [ -0.0000891000000000, -0.0007570400000000, 0.0001914600000000 ] - [ -0.0028272700000000, 0.0004883800000000, 0.0027230100000000 ] - [ 0.0002232200000000, 0.0007292500000000, -0.0003723700000000 ] - [ 0.0028638900000000, 0.0004813400000000, -0.0027293500000000 ] - [ -0.0002391800000000, 0.0007288800000000, 0.0003602400000000 ] - [ 0.0002706700000000, -0.0017218100000000, -0.0001699100000000 ] - [ 0.0000849800000000, -0.0007555800000000, -0.0001933300000000 ] - [ 0.0005468400000000, -0.0002697700000000, 0.0001246200000000 ] - [ -0.0004191600000000, -0.0004950400000000, -0.0005301100000000 ] - [ -0.0006851000000000, -0.0009910600000000, -0.0005312500000000 ] - [ -0.0000984300000000, -0.0006132800000000, -0.0002529500000000 ] - [ 0.0003723800000000, -0.0003699700000000, -0.0000592100000000 ] - [ -0.0002067000000000, 0.0000018600000000, -0.0003355900000000 ] - [ -0.0008576900000000, 0.0003437900000000, -0.0007155100000000 ] - [ 0.0001114300000000, 0.0001241600000000, -0.0000591700000000 ] - [ -0.0004658900000000, 0.0007279100000000, 0.0002057900000000 ] - [ 0.0005416400000000, 0.0012582700000000, 0.0003650100000000 ] - [ 0.0001204700000000, -0.0002378800000000, -0.0002904000000000 ] - [ 0.0000580700000000, -0.0003154900000000, -0.0003048800000000 ] - [ 0.0005055800000000, 0.0005093700000000, -0.0003420300000000 ] - [ -0.0004934800000000, 0.0010189900000000, -0.0004740900000000 ] - [ -0.0000758500000000, -0.0004586800000000, 0.0001562400000000 ] - [ -0.0000097900000000, -0.0005368100000000, 0.0001701100000000 ] - [ 0.0010427600000000, -0.0016749500000000, 0.0004936600000000 ] - [ -0.0000721700000000, 0.0000943000000000, -0.0000649300000000 ] - [ -0.0001955800000000, -0.0004410500000000, 0.0003708300000000 ] - [ -0.0000056300000000, -0.0000773600000000, 0.0002257900000000 ] - [ 0.0001477900000000, -0.0006578300000000, -0.0002327500000000 ] - [ -0.0000405700000000, -0.0002991000000000, -0.0000922400000000 ] - [ -0.0010955200000000, -0.0019100800000000, -0.0003612300000000 ] - [ 0.0000214100000000, -0.0001233200000000, 0.0002062900000000 ] - [ -0.0018373100000000, 0.0013034400000000, 0.0001136700000000 ] - [ -0.0000183500000000, 0.0013494600000000, -0.0004987400000000 ] - [ 0.0004490400000000, -0.0008898600000000, 0.0004127500000000 ] - [ 0.0002823000000000, -0.0007229400000000, 0.0003482700000000 ] - [ 0.0021353600000000, 0.0019155000000000, 0.0004755100000000 ] - [ 0.0003052600000000, 0.0019297000000000, 0.0010776600000000 ] - [ -0.0001436400000000, -0.0002753400000000, 0.0001749300000000 ] - [ 0.0000265900000000, -0.0001063600000000, 0.0002404300000000 ] - [ 0.0005017900000000, -0.0034632200000000, 0.0009139500000000 ] - [ -0.0001066700000000, -0.0008766300000000, -0.0003864900000000 ] - [ -0.0005114100000000, -0.0034916000000000, -0.0014161000000000 ] - [ 0.0000704600000000, -0.0008740400000000, -0.0001230400000000 ] - [ -0.0000074700000000, 0.0022279800000000, 0.0002448800000000 ] - [ 0.0008761600000000, 0.0834251000000000, 0.0011316500000000 ] - [ 0.0000059100000000, -0.0015382000000000, 0.0002485000000000 ] - [ 0.0000165200000000, -0.0022820300000000, 0.0002523200000000 ] - [ -0.0000225800000000, 0.0014649400000000, -0.0007051600000000 ] - [ 0.0003320400000000, 0.0003422000000000, 0.0004997000000000 ] - [ 0.0000342000000000, 0.0014731500000000, 0.0007969500000000 ] - [ -0.0000668600000000, 0.0004957500000000, 0.0002851200000000 ] - [ 0.0000193700000000, 0.0014633500000000, -0.0005454700000000 ] - [ 0.0001254600000000, 0.0004971400000000, -0.0000361800000000 ] - [ 0.0000725100000000, 0.0014835600000000, 0.0009633200000000 ] - [ -0.0002703400000000, 0.0003393200000000, -0.0002462400000000 ] - [ 0.0012500400000000, -0.0009355000000000, 0.0007170800000000 ] - [ 0.0002711200000000, -0.0013140500000000, -0.0012924200000000 ] - [ -0.0000947400000000, 0.0003836100000000, 0.0001630100000000 ] - [ 0.0003491400000000, 0.0003228800000000, 0.0003941800000000 ] - [ -0.0007466600000000, -0.0001964400000000, -0.0002827300000000 ] - [ 0.0002163800000000, -0.0005603100000000, 0.0017029800000000 ] - [ 0.0005896700000000, 0.0011304300000000, 0.0002612900000000 ] - [ 0.0001369800000000, 0.0010686000000000, 0.0000313300000000 ] - [ -0.0004184100000000, 0.0011262200000000, -0.0004942900000000 ] - [ 0.0003240100000000, 0.0003200000000000, 0.0001016000000000 ] - [ 0.0008526500000000, 0.0011384000000000, 0.0004568500000000 ] - [ 0.0001126300000000, 0.0003167500000000, -0.0001442100000000 ] - [ -0.0008527000000000, -0.0673655600000000, -0.0004627900000000 ] - [ -0.0000608900000000, -0.0005553400000000, 0.0000097300000000 ] - [ -0.0000746000000000, 0.0006732900000000, 0.0000010800000000 ] - [ -0.0000690900000000, 0.0004147900000000, 0.0000062700000000 ] - [ 0.0000444800000000, 0.0002142300000000, 0.0000908900000000 ] - [ 0.0000878200000000, 0.0010903500000000, -0.0005826400000000 ] - [ 0.0001059000000000, 0.0002153000000000, -0.0000929400000000 ] - [ 0.0000430300000000, 0.0010978100000000, 0.0005679400000000 ] - [ -0.0002083300000000, -0.0018395800000000, 0.0000192600000000 ] - [ -0.0001592500000000, -0.0163900400000000, 0.0000683000000000 ] - [ -0.0002139000000000, 0.0008414500000000, 0.0000203700000000 ] - [ -0.0002191600000000, 0.0008171600000000, 0.0000196900000000 ] - [ -0.0005023000000000, 0.0012747100000000, -0.0001570400000000 ] - [ -0.0001792100000000, 0.0008612400000000, -0.0001279000000000 ] - [ 0.0031724900000000, 0.0019577000000000, -0.0013428800000000 ] - [ -0.0004596900000000, -0.0006631800000000, 0.0001978000000000 ] - [ -0.0036284100000000, 0.0011814900000000, 0.0008902800000000 ] - [ -0.0000150000000000, -0.0013896800000000, -0.0006205900000000 ] - [ 0.0000123300000000, 0.0005340600000000, -0.0002696200000000 ] - [ -0.0003121500000000, 0.0001170900000000, -0.0002920700000000 ] - [ 0.0000212900000000, -0.0011887900000000, 0.0004233200000000 ] - [ -0.0180792900000000, -0.0020091100000000, -0.0308936900000000 ] - [ -0.0000052200000000, 0.0008162900000000, -0.0004618500000000 ] - [ 0.0001172400000000, 0.0012556500000000, -0.0005541800000000 ] - [ -0.0000671700000000, -0.0011897300000000, -0.0006686300000000 ] - [ 0.0178691500000000, -0.0020777700000000, 0.0302262100000000 ] - [ -0.0000491500000000, 0.0008168900000000, 0.0002154400000000 ] - [ -0.0001775400000000, 0.0012552600000000, 0.0003047700000000 ] - [ -0.0000682800000000, -0.0028284600000000, 0.0002430200000000 ] - [ -0.0000556300000000, -0.0010490200000000, 0.0002435100000000 ] - [ -0.0000607900000000, 0.0009721500000000, 0.0002397900000000 ] - [ -0.0000605500000000, 0.0005910100000000, 0.0002402500000000 ] - [ -0.0000365600000000, 0.0001252700000000, -0.0003902800000000 ] - [ -0.0000670400000000, 0.0013089100000000, 0.0001453400000000 ] - [ 0.0001613000000000, 0.0001254100000000, -0.0000854900000000 ] - [ 0.0001792000000000, 0.0013034200000000, -0.0006244300000000 ]- atom: 77 displacement: [ -0.0038840672446515, 0.0000000000000000, 0.0092148804462687 ] forces: - [ 0.0013297400000000, 0.0000000000000000, 0.0074302400000000 ] - [ -0.0007251700000000, 0.0000000000000000, -0.0023077800000000 ] - [ 0.0001113800000000, 0.0000000000000000, -0.0001650000000000 ] - [ 0.0001401400000000, 0.0000000000000000, -0.0001896300000000 ] - [ -0.0000584000000000, 0.0000214400000000, -0.0001305100000000 ] - [ -0.0008346100000000, -0.0017664200000000, 0.0007248100000000 ] - [ -0.0000584000000000, -0.0000214400000000, -0.0001305100000000 ] - [ -0.0008346100000000, 0.0017664200000000, 0.0007248100000000 ] - [ 0.0005484800000000, -0.0004035400000000, -0.0002209300000000 ] - [ -0.0002571300000000, 0.0000364600000000, -0.0000498700000000 ] - [ 0.0052501000000000, 0.0016147800000000, -0.0048531100000000 ] - [ -0.0010904500000000, -0.0000673400000000, -0.0003551600000000 ] - [ 0.0052501000000000, -0.0016147800000000, -0.0048531100000000 ] - [ -0.0010904500000000, 0.0000673400000000, -0.0003551600000000 ] - [ 0.0005484800000000, 0.0004035400000000, -0.0002209300000000 ] - [ -0.0002571300000000, -0.0000364600000000, -0.0000498700000000 ] - [ -0.0004291900000000, 0.0003183900000000, -0.0001826600000000 ] - [ -0.0000698400000000, -0.0001485300000000, -0.0003440000000000 ] - [ -0.0003408100000000, -0.0005112400000000, -0.0003428100000000 ] - [ -0.0000997600000000, -0.0002459600000000, -0.0003603800000000 ] - [ -0.0003408100000000, 0.0005112400000000, -0.0003428100000000 ] - [ -0.0000997600000000, 0.0002459600000000, -0.0003603800000000 ] - [ -0.0004291900000000, -0.0003183900000000, -0.0001826600000000 ] - [ -0.0000698400000000, 0.0001485300000000, -0.0003440000000000 ] - [ -0.0005945200000000, 0.0000848700000000, 0.0003231700000000 ] - [ 0.0019289100000000, -0.0010901600000000, -0.0006520600000000 ] - [ -0.0000209100000000, 0.0001197500000000, -0.0000169300000000 ] - [ 0.0000898700000000, 0.0001461500000000, -0.0000513100000000 ] - [ -0.0005945200000000, -0.0000848700000000, 0.0003231700000000 ] - [ 0.0019289100000000, 0.0010901600000000, -0.0006520600000000 ] - [ -0.0000209100000000, -0.0001197500000000, -0.0000169300000000 ] - [ 0.0000898700000000, -0.0001461500000000, -0.0000513100000000 ] - [ -0.0000861500000000, -0.0002113100000000, 0.0012793200000000 ] - [ 0.0000832900000000, 0.0000179200000000, -0.0000378500000000 ] - [ -0.0000933600000000, 0.0000384600000000, 0.0003861600000000 ] - [ -0.0000205100000000, 0.0001205100000000, 0.0000272400000000 ] - [ -0.0000933600000000, -0.0000384600000000, 0.0003861600000000 ] - [ -0.0000205100000000, -0.0001205100000000, 0.0000272400000000 ] - [ -0.0000861500000000, 0.0002113100000000, 0.0012793200000000 ] - [ 0.0000832900000000, -0.0000179200000000, -0.0000378500000000 ] - [ 0.0011227700000000, -0.0005968400000000, 0.0008940700000000 ] - [ 0.0007227600000000, -0.0030957300000000, 0.0015205900000000 ] - [ 0.0001646400000000, -0.0003172300000000, 0.0002790100000000 ] - [ 0.0001617400000000, -0.0003306500000000, 0.0003101600000000 ] - [ 0.0011227700000000, 0.0005968400000000, 0.0008940700000000 ] - [ 0.0007227600000000, 0.0030957300000000, 0.0015205900000000 ] - [ 0.0001646400000000, 0.0003172300000000, 0.0002790100000000 ] - [ 0.0001617400000000, 0.0003306500000000, 0.0003101600000000 ] - [ 0.0001750600000000, 0.0039095000000000, 0.0016640400000000 ] - [ -0.0002119000000000, -0.0006918400000000, -0.0010856000000000 ] - [ 0.0001750600000000, -0.0039095000000000, 0.0016640400000000 ] - [ -0.0002119000000000, 0.0006918400000000, -0.0010856000000000 ] - [ 0.0000928600000000, 0.0000000000000000, -0.0004051700000000 ] - [ 0.0688557800000000, 0.0000000000000000, 0.1759728400000000 ] - [ -0.0001333600000000, 0.0000000000000000, 0.0000939600000000 ] - [ 0.0002051300000000, 0.0000000000000000, 0.0006993100000000 ] - [ -0.0004301800000000, -0.0032033200000000, 0.0008406700000000 ] - [ 0.0005448000000000, 0.0004997500000000, 0.0007515500000000 ] - [ -0.0001834000000000, 0.0011534900000000, 0.0001917700000000 ] - [ 0.0001357200000000, -0.0001971000000000, 0.0002179900000000 ] - [ -0.0001834000000000, -0.0011534900000000, 0.0001917700000000 ] - [ 0.0001357200000000, 0.0001971000000000, 0.0002179900000000 ] - [ -0.0004301800000000, 0.0032033200000000, 0.0008406700000000 ] - [ 0.0005448000000000, -0.0004997500000000, 0.0007515500000000 ] - [ 0.0016764900000000, 0.0003800600000000, 0.0005309000000000 ] - [ -0.0009338200000000, 0.0001493900000000, 0.0015485200000000 ] - [ 0.0004191300000000, -0.0004933300000000, 0.0002322800000000 ] - [ 0.0001159600000000, -0.0003082000000000, 0.0002902300000000 ] - [ 0.0016764900000000, -0.0003800600000000, 0.0005309000000000 ] - [ -0.0009338200000000, -0.0001493900000000, 0.0015485200000000 ] - [ 0.0004191300000000, 0.0004933300000000, 0.0002322800000000 ] - [ 0.0001159600000000, 0.0003082000000000, 0.0002902300000000 ] - [ 0.0005303100000000, -0.0006249200000000, -0.0006779100000000 ] - [ 0.0001485100000000, 0.0000633500000000, 0.0001506100000000 ] - [ 0.0005303100000000, 0.0006249200000000, -0.0006779100000000 ] - [ 0.0001485100000000, -0.0000633500000000, 0.0001506100000000 ] - [ -0.0978373900000000, 0.0000000000000000, -0.1946880200000000 ] - [ -0.0001441700000000, 0.0000000000000000, 0.0003157200000000 ] - [ -0.0002078800000000, 0.0000000000000000, -0.0002370200000000 ] - [ 0.0000106800000000, 0.0000000000000000, 0.0000902200000000 ] - [ 0.0003488300000000, 0.0000960300000000, 0.0003402200000000 ] - [ -0.0003875000000000, -0.0005398200000000, -0.0009476200000000 ] - [ 0.0003488300000000, -0.0000960300000000, 0.0003402200000000 ] - [ -0.0003875000000000, 0.0005398200000000, -0.0009476200000000 ] - [ -0.0007777000000000, 0.0000000000000000, -0.0003768200000000 ] - [ -0.0233435700000000, 0.0000000000000000, -0.0197871800000000 ] - [ -0.0001806000000000, 0.0000000000000000, -0.0000129500000000 ] - [ -0.0002490800000000, 0.0000000000000000, -0.0000629400000000 ] - [ -0.0002854400000000, 0.0004330900000000, -0.0003538100000000 ] - [ -0.0001691500000000, 0.0004143200000000, -0.0002107000000000 ] - [ -0.0024287200000000, -0.0011806900000000, -0.0003968700000000 ] - [ -0.0002371800000000, 0.0017277200000000, -0.0010418600000000 ] - [ -0.0024287200000000, 0.0011806900000000, -0.0003968700000000 ] - [ -0.0002371800000000, -0.0017277200000000, -0.0010418600000000 ] - [ -0.0002854400000000, -0.0004330900000000, -0.0003538100000000 ] - [ -0.0001691500000000, -0.0004143200000000, -0.0002107000000000 ] - [ 0.0001066900000000, 0.0000272400000000, 0.0002089900000000 ] - [ 0.0231436000000000, -0.0118476800000000, 0.0140706700000000 ] - [ 0.0000163600000000, -0.0000210100000000, -0.0000612400000000 ] - [ -0.0000659900000000, 0.0001335900000000, -0.0002853900000000 ] - [ 0.0001066900000000, -0.0000272400000000, 0.0002089900000000 ] - [ 0.0231436000000000, 0.0118476800000000, 0.0140706700000000 ] - [ 0.0000163600000000, 0.0000210100000000, -0.0000612400000000 ] - [ -0.0000659900000000, -0.0001335900000000, -0.0002853900000000 ] - [ -0.0029272700000000, 0.0000000000000000, 0.0040882500000000 ] - [ 0.0008213000000000, 0.0000000000000000, 0.0002013000000000 ] - [ -0.0001894400000000, 0.0000000000000000, 0.0003139800000000 ] - [ 0.0000207000000000, 0.0000000000000000, 0.0002563200000000 ] - [ 0.0002425100000000, -0.0001670300000000, -0.0001382400000000 ] - [ -0.0007836400000000, 0.0011954500000000, 0.0003990200000000 ] - [ 0.0002425100000000, 0.0001670300000000, -0.0001382400000000 ] - [ -0.0007836400000000, -0.0011954500000000, 0.0003990200000000 ]- atom: 77 displacement: [ 0.0038840672446515, 0.0000000000000000, -0.0092148804462687 ] forces: - [ -0.0008347500000000, 0.0000000000000000, -0.0073237800000000 ] - [ 0.0010190500000000, 0.0000000000000000, 0.0019818800000000 ] - [ 0.0001891400000000, 0.0000000000000000, -0.0001562200000000 ] - [ 0.0001613100000000, 0.0000000000000000, -0.0001318400000000 ] - [ -0.0002454400000000, -0.0000201800000000, 0.0004502100000000 ] - [ 0.0005355100000000, 0.0017622400000000, -0.0004029200000000 ] - [ -0.0002454400000000, 0.0000201800000000, 0.0004502100000000 ] - [ 0.0005355100000000, -0.0017622400000000, -0.0004029200000000 ] - [ -0.0005456300000000, 0.0004033500000000, 0.0002209500000000 ] - [ 0.0002551900000000, -0.0000373800000000, 0.0000495700000000 ] - [ -0.0052165300000000, -0.0016169300000000, 0.0048394400000000 ] - [ 0.0010779200000000, 0.0000687400000000, 0.0003420500000000 ] - [ -0.0052165300000000, 0.0016169300000000, 0.0048394400000000 ] - [ 0.0010779200000000, -0.0000687400000000, 0.0003420500000000 ] - [ -0.0005456300000000, -0.0004033500000000, 0.0002209500000000 ] - [ 0.0002551900000000, 0.0000373800000000, 0.0000495700000000 ] - [ 0.0001217500000000, -0.0009222800000000, -0.0004009100000000 ] - [ -0.0002363300000000, -0.0004651400000000, -0.0002384400000000 ] - [ 0.0000340200000000, -0.0001016500000000, -0.0002405400000000 ] - [ -0.0002035900000000, -0.0003646100000000, -0.0002222300000000 ] - [ 0.0000340200000000, 0.0001016500000000, -0.0002405400000000 ] - [ -0.0002035900000000, 0.0003646100000000, -0.0002222300000000 ] - [ 0.0001217500000000, 0.0009222800000000, -0.0004009100000000 ] - [ -0.0002363300000000, 0.0004651400000000, -0.0002384400000000 ] - [ 0.0006261200000000, 0.0001344700000000, -0.0004505800000000 ] - [ -0.0018778400000000, 0.0013307300000000, 0.0005620000000000 ] - [ 0.0000616500000000, 0.0001032000000000, -0.0001099300000000 ] - [ -0.0000465800000000, 0.0000761400000000, -0.0000773600000000 ] - [ 0.0006261200000000, -0.0001344700000000, -0.0004505800000000 ] - [ -0.0018778400000000, -0.0013307300000000, 0.0005620000000000 ] - [ 0.0000616500000000, -0.0001032000000000, -0.0001099300000000 ] - [ -0.0000465800000000, -0.0000761400000000, -0.0000773600000000 ] - [ 0.0000470600000000, 0.0004354800000000, -0.0011463400000000 ] - [ -0.0001301500000000, 0.0002000900000000, 0.0001751200000000 ] - [ 0.0000505800000000, 0.0001816300000000, -0.0002542200000000 ] - [ -0.0000202900000000, 0.0001037500000000, 0.0001000500000000 ] - [ 0.0000505800000000, -0.0001816300000000, -0.0002542200000000 ] - [ -0.0000202900000000, -0.0001037500000000, 0.0001000500000000 ] - [ 0.0000470600000000, -0.0004354800000000, -0.0011463400000000 ] - [ -0.0001301500000000, -0.0002000900000000, 0.0001751200000000 ] - [ -0.0008168100000000, -0.0000092300000000, -0.0003109900000000 ] - [ -0.0004401600000000, 0.0025262600000000, -0.0009554700000000 ] - [ 0.0001392500000000, -0.0002931000000000, 0.0003042500000000 ] - [ 0.0001433700000000, -0.0002792400000000, 0.0002730200000000 ] - [ -0.0008168100000000, 0.0000092300000000, -0.0003109900000000 ] - [ -0.0004401600000000, -0.0025262600000000, -0.0009554700000000 ] - [ 0.0001392500000000, 0.0002931000000000, 0.0003042500000000 ] - [ 0.0001433700000000, 0.0002792400000000, 0.0002730200000000 ] - [ -0.0001880300000000, -0.0038806700000000, -0.0021185400000000 ] - [ 0.0001795900000000, 0.0006898600000000, 0.0006105000000000 ] - [ -0.0001880300000000, 0.0038806700000000, -0.0021185400000000 ] - [ 0.0001795900000000, -0.0006898600000000, 0.0006105000000000 ] - [ -0.0001021200000000, 0.0000000000000000, 0.0008669500000000 ] - [ -0.0714981700000000, 0.0000000000000000, -0.1761620400000000 ] - [ 0.0001509800000000, 0.0000000000000000, 0.0003771600000000 ] - [ -0.0001777000000000, 0.0000000000000000, -0.0002248700000000 ] - [ 0.0004854400000000, 0.0031751900000000, -0.0005842300000000 ] - [ -0.0004836100000000, -0.0004955700000000, -0.0004971000000000 ] - [ 0.0002385400000000, -0.0011397000000000, 0.0000601700000000 ] - [ -0.0000762400000000, 0.0001972700000000, 0.0000324300000000 ] - [ 0.0002385400000000, 0.0011397000000000, 0.0000601700000000 ] - [ -0.0000762400000000, -0.0001972700000000, 0.0000324300000000 ] - [ 0.0004854400000000, -0.0031751900000000, -0.0005842300000000 ] - [ -0.0004836100000000, 0.0004955700000000, -0.0004971000000000 ] - [ -0.0011689300000000, -0.0011066800000000, -0.0001098200000000 ] - [ 0.0014198800000000, -0.0008946100000000, -0.0011557300000000 ] - [ 0.0000752800000000, -0.0002432500000000, 0.0001736200000000 ] - [ 0.0003722600000000, -0.0004288600000000, 0.0001187700000000 ] - [ -0.0011689300000000, 0.0011066800000000, -0.0001098200000000 ] - [ 0.0014198800000000, 0.0008946100000000, -0.0011557300000000 ] - [ 0.0000752800000000, 0.0002432500000000, 0.0001736200000000 ] - [ 0.0003722600000000, 0.0004288600000000, 0.0001187700000000 ] - [ -0.0000960600000000, 0.0006165300000000, 0.0006381200000000 ] - [ 0.0002898900000000, -0.0000605900000000, -0.0001900900000000 ] - [ -0.0000960600000000, -0.0006165300000000, 0.0006381200000000 ] - [ 0.0002898900000000, 0.0000605900000000, -0.0001900900000000 ] - [ 0.1007306600000000, 0.0000000000000000, 0.1951619200000000 ] - [ 0.0000271900000000, 0.0000000000000000, -0.0002931900000000 ] - [ 0.0000678100000000, 0.0000000000000000, 0.0002460500000000 ] - [ -0.0001464400000000, 0.0000000000000000, -0.0000777600000000 ] - [ -0.0002055800000000, -0.0000972900000000, -0.0003476400000000 ] - [ 0.0005164700000000, 0.0005365500000000, 0.0009279900000000 ] - [ -0.0002055800000000, 0.0000972900000000, -0.0003476400000000 ] - [ 0.0005164700000000, -0.0005365500000000, 0.0009279900000000 ] - [ 0.0003599900000000, 0.0000000000000000, 0.0004103200000000 ] - [ 0.0230457500000000, 0.0000000000000000, 0.0198245600000000 ] - [ -0.0002490200000000, 0.0000000000000000, 0.0000501000000000 ] - [ -0.0001866700000000, 0.0000000000000000, 0.0000991400000000 ] - [ -0.0002045600000000, 0.0003003900000000, -0.0000560500000000 ] - [ -0.0003229800000000, 0.0003199600000000, -0.0001908800000000 ] - [ 0.0019463700000000, 0.0019334200000000, -0.0000160000000000 ] - [ -0.0002392600000000, -0.0010117300000000, 0.0006386300000000 ] - [ 0.0019463700000000, -0.0019334200000000, -0.0000160000000000 ] - [ -0.0002392600000000, 0.0010117300000000, 0.0006386300000000 ] - [ -0.0002045600000000, -0.0003003900000000, -0.0000560500000000 ] - [ -0.0003229800000000, -0.0003199600000000, -0.0001908800000000 ] - [ -0.0001553000000000, -0.0000229100000000, -0.0004562200000000 ] - [ -0.0235840300000000, 0.0121713400000000, -0.0144796100000000 ] - [ -0.0000719200000000, 0.0000217300000000, -0.0001879200000000 ] - [ 0.0000067200000000, -0.0001319900000000, 0.0000343500000000 ] - [ -0.0001553000000000, 0.0000229100000000, -0.0004562200000000 ] - [ -0.0235840300000000, -0.0121713400000000, -0.0144796100000000 ] - [ -0.0000719200000000, -0.0000217300000000, -0.0001879200000000 ] - [ 0.0000067200000000, 0.0001319900000000, 0.0000343500000000 ] - [ 0.0028003100000000, 0.0000000000000000, -0.0036012100000000 ] - [ -0.0009261200000000, 0.0000000000000000, 0.0002803700000000 ] - [ 0.0000759100000000, 0.0000000000000000, 0.0001618300000000 ] - [ -0.0001330700000000, 0.0000000000000000, 0.0002185000000000 ] - [ -0.0001267400000000, 0.0001658400000000, -0.0003331400000000 ] - [ 0.0008926900000000, -0.0011924800000000, -0.0008722900000000 ] - [ -0.0001267400000000, -0.0001658400000000, -0.0003331400000000 ] - [ 0.0008926900000000, 0.0011924800000000, -0.0008722900000000 ]- atom: 105 displacement: [ 0.0099999643502973, 0.0000000000000000, -0.0000267019247058 ] forces: - [ 0.0111377400000000, 0.0000000000000000, -0.0044566100000000 ] - [ -0.0020562800000000, 0.0000000000000000, -0.0011196300000000 ] - [ 0.0001261600000000, 0.0000000000000000, -0.0001480400000000 ] - [ 0.0001200500000000, 0.0000000000000000, -0.0001742800000000 ] - [ -0.0003104100000000, 0.0006292800000000, -0.0001251400000000 ] - [ -0.0003573000000000, -0.0008073000000000, 0.0003366700000000 ] - [ -0.0003104100000000, -0.0006292800000000, -0.0001251400000000 ] - [ -0.0003573000000000, 0.0008073000000000, 0.0003366700000000 ] - [ 0.0006438500000000, -0.0003157800000000, -0.0000299100000000 ] - [ -0.0003839500000000, 0.0000759100000000, -0.0000818300000000 ] - [ 0.0156162800000000, -0.0156061400000000, -0.0006522400000000 ] - [ -0.0019237200000000, -0.0004767200000000, -0.0003057600000000 ] - [ 0.0156162800000000, 0.0156061400000000, -0.0006522400000000 ] - [ -0.0019237200000000, 0.0004767200000000, -0.0003057600000000 ] - [ 0.0006438500000000, 0.0003157800000000, -0.0000299100000000 ] - [ -0.0003839500000000, -0.0000759100000000, -0.0000818300000000 ] - [ -0.0001221900000000, 0.0001124800000000, -0.0001180900000000 ] - [ -0.0010073500000000, -0.0020521800000000, 0.0000806200000000 ] - [ -0.0003124700000000, -0.0004980400000000, -0.0003374900000000 ] - [ -0.0000472000000000, -0.0000692100000000, -0.0002990800000000 ] - [ -0.0003124700000000, 0.0004980400000000, -0.0003374900000000 ] - [ -0.0000472000000000, 0.0000692100000000, -0.0002990800000000 ] - [ -0.0001221900000000, -0.0001124800000000, -0.0001180900000000 ] - [ -0.0010073500000000, 0.0020521800000000, 0.0000806200000000 ] - [ 0.0000266100000000, -0.0001044300000000, -0.0003322600000000 ] - [ 0.0003117600000000, 0.0003676700000000, -0.0007985600000000 ] - [ -0.0000265200000000, 0.0001201400000000, -0.0000444800000000 ] - [ 0.0001025800000000, 0.0001120100000000, -0.0000822500000000 ] - [ 0.0000266100000000, 0.0001044300000000, -0.0003322600000000 ] - [ 0.0003117600000000, -0.0003676700000000, -0.0007985600000000 ] - [ -0.0000265200000000, -0.0001201400000000, -0.0000444800000000 ] - [ 0.0001025800000000, -0.0001120100000000, -0.0000822500000000 ] - [ 0.0005517500000000, -0.0000629300000000, 0.0001342000000000 ] - [ -0.0003129500000000, 0.0000042700000000, -0.0000602400000000 ] - [ -0.0000147000000000, -0.0000585300000000, 0.0002701100000000 ] - [ -0.0000019600000000, 0.0002556500000000, -0.0000933700000000 ] - [ -0.0000147000000000, 0.0000585300000000, 0.0002701100000000 ] - [ -0.0000019600000000, -0.0002556500000000, -0.0000933700000000 ] - [ 0.0005517500000000, 0.0000629300000000, 0.0001342000000000 ] - [ -0.0003129500000000, -0.0000042700000000, -0.0000602400000000 ] - [ 0.0007953700000000, -0.0013122200000000, -0.0012465100000000 ] - [ -0.0007634400000000, 0.0001862700000000, -0.0000370300000000 ] - [ 0.0001098900000000, -0.0002651800000000, 0.0002591400000000 ] - [ 0.0001886700000000, -0.0003592100000000, 0.0003198700000000 ] - [ 0.0007953700000000, 0.0013122200000000, -0.0012465100000000 ] - [ -0.0007634400000000, -0.0001862700000000, -0.0000370300000000 ] - [ 0.0001098900000000, 0.0002651800000000, 0.0002591400000000 ] - [ 0.0001886700000000, 0.0003592100000000, 0.0003198700000000 ] - [ 0.0013506700000000, 0.0018582400000000, 0.0022687300000000 ] - [ -0.0018096900000000, -0.0003756600000000, -0.0005426200000000 ] - [ 0.0013506700000000, -0.0018582400000000, 0.0022687300000000 ] - [ -0.0018096900000000, 0.0003756600000000, -0.0005426200000000 ] - [ -0.0041591200000000, 0.0000000000000000, -0.0035270800000000 ] - [ 0.0013439400000000, 0.0000000000000000, 0.0108683200000000 ] - [ -0.0003143700000000, 0.0000000000000000, 0.0000094500000000 ] - [ 0.0003798900000000, 0.0000000000000000, 0.0006049300000000 ] - [ -0.0005851200000000, -0.0042703500000000, -0.0024608600000000 ] - [ 0.0007489200000000, 0.0002438600000000, 0.0003927800000000 ] - [ -0.0003413900000000, 0.0011752900000000, 0.0000373900000000 ] - [ 0.0003871800000000, -0.0002157800000000, 0.0000594300000000 ] - [ -0.0003413900000000, -0.0011752900000000, 0.0000373900000000 ] - [ 0.0003871800000000, 0.0002157800000000, 0.0000594300000000 ] - [ -0.0005851200000000, 0.0042703500000000, -0.0024608600000000 ] - [ 0.0007489200000000, -0.0002438600000000, 0.0003927800000000 ] - [ 0.0008751200000000, 0.0002718700000000, 0.0001541300000000 ] - [ 0.0032785100000000, -0.0053206000000000, 0.0029002500000000 ] - [ 0.0004182600000000, -0.0004856500000000, 0.0002387900000000 ] - [ 0.0000723000000000, -0.0002234200000000, 0.0002284200000000 ] - [ 0.0008751200000000, -0.0002718700000000, 0.0001541300000000 ] - [ 0.0032785100000000, 0.0053206000000000, 0.0029002500000000 ] - [ 0.0004182600000000, 0.0004856500000000, 0.0002387900000000 ] - [ 0.0000723000000000, 0.0002234200000000, 0.0002284200000000 ] - [ 0.0000667100000000, -0.0007057600000000, -0.0004234500000000 ] - [ 0.0014660200000000, 0.0009385500000000, 0.0001242100000000 ] - [ 0.0000667100000000, 0.0007057600000000, -0.0004234500000000 ] - [ 0.0014660200000000, -0.0009385500000000, 0.0001242100000000 ] - [ -0.0023833400000000, 0.0000000000000000, -0.0040788100000000 ] - [ 0.0018184900000000, 0.0000000000000000, 0.0017557800000000 ] - [ -0.0002666100000000, 0.0000000000000000, -0.0002178900000000 ] - [ 0.0001066900000000, 0.0000000000000000, 0.0001665900000000 ] - [ 0.0008227700000000, -0.0000977200000000, 0.0005073800000000 ] - [ -0.0010765800000000, -0.0001228300000000, -0.0014025900000000 ] - [ 0.0008227700000000, 0.0000977200000000, 0.0005073800000000 ] - [ -0.0010765800000000, 0.0001228300000000, -0.0014025900000000 ] - [ 0.0010553800000000, 0.0000000000000000, 0.0015935000000000 ] - [ 0.0009413900000000, 0.0000000000000000, -0.0011362000000000 ] - [ -0.0000742600000000, 0.0000000000000000, 0.0000182000000000 ] - [ -0.0003535000000000, 0.0000000000000000, -0.0000052700000000 ] - [ -0.0003123000000000, 0.0002332900000000, -0.0003279300000000 ] - [ -0.0002088600000000, 0.0005180800000000, -0.0001142000000000 ] - [ -0.0026099100000000, 0.0015607900000000, 0.0009737000000000 ] - [ 0.0008067800000000, 0.0000171900000000, 0.0001671800000000 ] - [ -0.0026099100000000, -0.0015607900000000, 0.0009737000000000 ] - [ 0.0008067800000000, -0.0000171900000000, 0.0001671800000000 ] - [ -0.0003123000000000, -0.0002332900000000, -0.0003279300000000 ] - [ -0.0002088600000000, -0.0005180800000000, -0.0001142000000000 ] - [ 0.0017185600000000, 0.0001266000000000, 0.0011390200000000 ] - [ 0.0040231300000000, -0.0011770300000000, -0.0057591100000000 ] - [ 0.0000696900000000, -0.0000525300000000, -0.0000330800000000 ] - [ -0.0001155500000000, 0.0000985900000000, -0.0002550900000000 ] - [ 0.0017185600000000, -0.0001266000000000, 0.0011390200000000 ] - [ 0.0040231300000000, 0.0011770300000000, -0.0057591100000000 ] - [ 0.0000696900000000, 0.0000525300000000, -0.0000330800000000 ] - [ -0.0001155500000000, -0.0000985900000000, -0.0002550900000000 ] - [ -0.0518894800000000, 0.0000000000000000, 0.0106434400000000 ] - [ 0.0010289000000000, 0.0000000000000000, 0.0004273100000000 ] - [ -0.0002248500000000, 0.0000000000000000, 0.0002619800000000 ] - [ 0.0000508600000000, 0.0000000000000000, 0.0002660500000000 ] - [ 0.0004827200000000, -0.0003116900000000, -0.0001584700000000 ] - [ -0.0004843800000000, 0.0011578000000000, -0.0003462500000000 ] - [ 0.0004827200000000, 0.0003116900000000, -0.0001584700000000 ] - [ -0.0004843800000000, -0.0011578000000000, -0.0003462500000000 ]- atom: 105 displacement: [ -0.0099999643502973, 0.0000000000000000, 0.0000267019247058 ] forces: - [ -0.0101790900000000, 0.0000000000000000, 0.0036961000000000 ] - [ 0.0023629300000000, 0.0000000000000000, 0.0007969400000000 ] - [ 0.0001803600000000, 0.0000000000000000, -0.0001772900000000 ] - [ 0.0001840000000000, 0.0000000000000000, -0.0001522000000000 ] - [ 0.0000112800000000, -0.0006253700000000, 0.0004506000000000 ] - [ 0.0000541600000000, 0.0008118400000000, -0.0000102600000000 ] - [ 0.0000112800000000, 0.0006253700000000, 0.0004506000000000 ] - [ 0.0000541600000000, -0.0008118400000000, -0.0000102600000000 ] - [ -0.0006450100000000, 0.0003143200000000, 0.0000297900000000 ] - [ 0.0003856800000000, -0.0000732100000000, 0.0000817200000000 ] - [ -0.0155533400000000, 0.0159683000000000, 0.0006754700000000 ] - [ 0.0019192800000000, 0.0004700600000000, 0.0003086000000000 ] - [ -0.0155533400000000, -0.0159683000000000, 0.0006754700000000 ] - [ 0.0019192800000000, -0.0004700600000000, 0.0003086000000000 ] - [ -0.0006450100000000, -0.0003143200000000, 0.0000297900000000 ] - [ 0.0003856800000000, 0.0000732100000000, 0.0000817200000000 ] - [ -0.0001810700000000, -0.0007233700000000, -0.0004680800000000 ] - [ 0.0007029700000000, 0.0014341000000000, -0.0006779200000000 ] - [ 0.0000059200000000, -0.0001191400000000, -0.0002505800000000 ] - [ -0.0002603400000000, -0.0005495200000000, -0.0002909100000000 ] - [ 0.0000059200000000, 0.0001191400000000, -0.0002505800000000 ] - [ -0.0002603400000000, 0.0005495200000000, -0.0002909100000000 ] - [ -0.0001810700000000, 0.0007233700000000, -0.0004680800000000 ] - [ 0.0007029700000000, -0.0014341000000000, -0.0006779200000000 ] - [ 0.0000221900000000, 0.0003222800000000, 0.0001957100000000 ] - [ -0.0002703300000000, -0.0001465500000000, 0.0006534700000000 ] - [ 0.0000736100000000, 0.0001004400000000, -0.0000904000000000 ] - [ -0.0000539600000000, 0.0001088500000000, -0.0000533400000000 ] - [ 0.0000221900000000, -0.0003222800000000, 0.0001957100000000 ] - [ -0.0002703300000000, 0.0001465500000000, 0.0006534700000000 ] - [ 0.0000736100000000, -0.0001004400000000, -0.0000904000000000 ] - [ -0.0000539600000000, -0.0001088500000000, -0.0000533400000000 ] - [ -0.0006087400000000, 0.0002827200000000, 0.0000053600000000 ] - [ 0.0002652200000000, 0.0002191500000000, 0.0001953800000000 ] - [ -0.0000320300000000, 0.0002794100000000, -0.0001336100000000 ] - [ -0.0000443700000000, -0.0000372800000000, 0.0002291500000000 ] - [ -0.0000320300000000, -0.0002794100000000, -0.0001336100000000 ] - [ -0.0000443700000000, 0.0000372800000000, 0.0002291500000000 ] - [ -0.0006087400000000, -0.0002827200000000, 0.0000053600000000 ] - [ 0.0002652200000000, -0.0002191500000000, 0.0001953800000000 ] - [ -0.0004643100000000, 0.0006858900000000, 0.0018412900000000 ] - [ 0.0010722400000000, -0.0008038800000000, 0.0006267100000000 ] - [ 0.0001981700000000, -0.0003509800000000, 0.0003300900000000 ] - [ 0.0001192000000000, -0.0002561900000000, 0.0002685600000000 ] - [ -0.0004643100000000, -0.0006858900000000, 0.0018412900000000 ] - [ 0.0010722400000000, 0.0008038800000000, 0.0006267100000000 ] - [ 0.0001981700000000, 0.0003509800000000, 0.0003300900000000 ] - [ 0.0001192000000000, 0.0002561900000000, 0.0002685600000000 ] - [ -0.0013777600000000, -0.0018729900000000, -0.0027799300000000 ] - [ 0.0017846500000000, 0.0003872800000000, 0.0000463700000000 ] - [ -0.0013777600000000, 0.0018729900000000, -0.0027799300000000 ] - [ 0.0017846500000000, -0.0003872800000000, 0.0000463700000000 ] - [ 0.0041725700000000, 0.0000000000000000, 0.0039845700000000 ] - [ -0.0013403900000000, 0.0000000000000000, -0.0104138400000000 ] - [ 0.0003352600000000, 0.0000000000000000, 0.0004834400000000 ] - [ -0.0003528800000000, 0.0000000000000000, -0.0001089100000000 ] - [ 0.0006251000000000, 0.0042805800000000, 0.0027175900000000 ] - [ -0.0006879100000000, -0.0002513200000000, -0.0001481400000000 ] - [ 0.0004021900000000, -0.0011781100000000, 0.0002110300000000 ] - [ -0.0003289700000000, 0.0002181000000000, 0.0001884100000000 ] - [ 0.0004021900000000, 0.0011781100000000, 0.0002110300000000 ] - [ -0.0003289700000000, -0.0002181000000000, 0.0001884100000000 ] - [ 0.0006251000000000, -0.0042805800000000, 0.0027175900000000 ] - [ -0.0006879100000000, 0.0002513200000000, -0.0001481400000000 ] - [ -0.0003805300000000, -0.0010093700000000, 0.0002722200000000 ] - [ -0.0028053400000000, 0.0046178000000000, -0.0025006300000000 ] - [ 0.0000730600000000, -0.0002597000000000, 0.0001851300000000 ] - [ 0.0004184600000000, -0.0005241500000000, 0.0001984000000000 ] - [ -0.0003805300000000, 0.0010093700000000, 0.0002722200000000 ] - [ -0.0028053400000000, -0.0046178000000000, -0.0025006300000000 ] - [ 0.0000730600000000, 0.0002597000000000, 0.0001851300000000 ] - [ 0.0004184600000000, 0.0005241500000000, 0.0001984000000000 ] - [ 0.0003677800000000, 0.0007070400000000, 0.0003816100000000 ] - [ -0.0010312100000000, -0.0009439400000000, -0.0001662700000000 ] - [ 0.0003677800000000, -0.0007070400000000, 0.0003816100000000 ] - [ -0.0010312100000000, 0.0009439400000000, -0.0001662700000000 ] - [ 0.0022589400000000, 0.0000000000000000, 0.0041029800000000 ] - [ -0.0019476100000000, 0.0000000000000000, -0.0017301800000000 ] - [ 0.0001276800000000, 0.0000000000000000, 0.0002293000000000 ] - [ -0.0002412800000000, 0.0000000000000000, -0.0001501300000000 ] - [ -0.0006838800000000, 0.0000939100000000, -0.0005198900000000 ] - [ 0.0012134100000000, 0.0001221100000000, 0.0013892200000000 ] - [ -0.0006838800000000, -0.0000939100000000, -0.0005198900000000 ] - [ 0.0012134100000000, -0.0001221100000000, 0.0013892200000000 ] - [ -0.0015008500000000, 0.0000000000000000, -0.0015352800000000 ] - [ -0.0013844000000000, 0.0000000000000000, 0.0011921300000000 ] - [ -0.0003595100000000, 0.0000000000000000, 0.0000249800000000 ] - [ -0.0000821600000000, 0.0000000000000000, 0.0000472200000000 ] - [ -0.0001779000000000, 0.0005120500000000, -0.0000977000000000 ] - [ -0.0002797200000000, 0.0002218300000000, -0.0003079300000000 ] - [ 0.0021068000000000, -0.0008413900000000, -0.0014302800000000 ] - [ -0.0012957000000000, 0.0007337400000000, -0.0005941300000000 ] - [ 0.0021068000000000, 0.0008413900000000, -0.0014302800000000 ] - [ -0.0012957000000000, -0.0007337400000000, -0.0005941300000000 ] - [ -0.0001779000000000, -0.0005120500000000, -0.0000977000000000 ] - [ -0.0002797200000000, -0.0002218300000000, -0.0003079300000000 ] - [ -0.0017638900000000, -0.0001238800000000, -0.0013734400000000 ] - [ -0.0041389800000000, 0.0012149600000000, 0.0055712500000000 ] - [ -0.0001269800000000, 0.0000497500000000, -0.0002118400000000 ] - [ 0.0000573300000000, -0.0001007600000000, 0.0000088800000000 ] - [ -0.0017638900000000, 0.0001238800000000, -0.0013734400000000 ] - [ -0.0041389800000000, -0.0012149600000000, 0.0055712500000000 ] - [ -0.0001269800000000, -0.0000497500000000, -0.0002118400000000 ] - [ 0.0000573300000000, 0.0001007600000000, 0.0000088800000000 ] - [ 0.0511089300000000, 0.0000000000000000, -0.0097789500000000 ] - [ -0.0011469800000000, 0.0000000000000000, 0.0000510500000000 ] - [ 0.0001065400000000, 0.0000000000000000, 0.0002168500000000 ] - [ -0.0001721900000000, 0.0000000000000000, 0.0002137900000000 ] - [ -0.0003609400000000, 0.0003070500000000, -0.0003202800000000 ] - [ 0.0006095600000000, -0.0011548600000000, -0.0001327000000000 ] - [ -0.0003609400000000, -0.0003070500000000, -0.0003202800000000 ] - [ 0.0006095600000000, 0.0011548600000000, -0.0001327000000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001306000000000, 0.0042231000000000, -0.0001465800000000 ] - [ 0.0001482400000000, 0.0016758500000000, -0.0001624700000000 ] - [ 0.0001515700000000, -0.0014351900000000, -0.0001612000000000 ] - [ 0.0001527300000000, -0.0007943200000000, -0.0001609600000000 ] - [ 0.0010200700000000, -0.0007751700000000, 0.0005835100000000 ] - [ -0.0008066800000000, -0.0003597900000000, -0.0000019200000000 ] - [ -0.0013291300000000, -0.0007742200000000, -0.0002652200000000 ] - [ 0.0005055500000000, -0.0003545400000000, 0.0003263600000000 ] - [ -0.0006824900000000, -0.0026740100000000, 0.0003541700000000 ] - [ 0.0000058700000000, -0.0010371200000000, 0.0002880900000000 ] - [ -0.0149085400000000, 0.0477070100000000, 0.0024758700000000 ] - [ -0.0002006100000000, 0.0009929600000000, -0.0002878000000000 ] - [ 0.0135286300000000, 0.0446760900000000, -0.0022428500000000 ] - [ 0.0002012700000000, 0.0009872300000000, 0.0002859500000000 ] - [ 0.0006857200000000, -0.0026774900000000, -0.0003533600000000 ] - [ -0.0000084200000000, -0.0010340500000000, -0.0002888600000000 ] - [ 0.0007093100000000, 0.0002861200000000, 0.0001022400000000 ] - [ -0.0006331000000000, -0.0017247200000000, -0.0000769900000000 ] - [ -0.0009325900000000, -0.0012735300000000, -0.0006475700000000 ] - [ -0.0000572900000000, -0.0007487700000000, -0.0002179400000000 ] - [ 0.0006212100000000, -0.0006543900000000, 0.0000578200000000 ] - [ -0.0002458500000000, -0.0001353900000000, -0.0003684300000000 ] - [ -0.0010218000000000, 0.0009084800000000, -0.0006933400000000 ] - [ 0.0003231600000000, -0.0011036000000000, -0.0005107100000000 ] - [ -0.0003322400000000, 0.0009504200000000, 0.0002330200000000 ] - [ 0.0001236700000000, 0.0018098500000000, 0.0018264700000000 ] - [ 0.0001816600000000, -0.0004030000000000, -0.0003845400000000 ] - [ 0.0000629000000000, -0.0004897300000000, -0.0004271300000000 ] - [ 0.0003771500000000, 0.0007261800000000, -0.0003650400000000 ] - [ -0.0000825600000000, 0.0015783400000000, -0.0019645700000000 ] - [ -0.0001369100000000, -0.0006240100000000, 0.0002513500000000 ] - [ -0.0000152600000000, -0.0007116100000000, 0.0002945600000000 ] - [ -0.0016748300000000, -0.0000646400000000, 0.0005681900000000 ] - [ -0.0001334300000000, 0.0001681000000000, -0.0002320000000000 ] - [ -0.0002001300000000, -0.0007801100000000, 0.0005845700000000 ] - [ -0.0000427300000000, -0.0001605600000000, 0.0003291100000000 ] - [ 0.0001524400000000, -0.0009976800000000, -0.0004472200000000 ] - [ -0.0000030500000000, -0.0003823900000000, -0.0001959900000000 ] - [ 0.0016390900000000, -0.0002804000000000, -0.0004251000000000 ] - [ 0.0000860000000000, -0.0000519400000000, 0.0003675400000000 ] - [ -0.0022906200000000, 0.0021305400000000, -0.0022306700000000 ] - [ 0.0000270100000000, 0.0004740500000000, 0.0002749600000000 ] - [ 0.0006314900000000, -0.0012079500000000, 0.0004887200000000 ] - [ 0.0003158200000000, -0.0008439100000000, 0.0003565800000000 ] - [ 0.0025942600000000, 0.0027200200000000, 0.0028259400000000 ] - [ 0.0002749000000000, 0.0010848100000000, 0.0003134100000000 ] - [ -0.0003273000000000, -0.0005944000000000, 0.0000992100000000 ] - [ -0.0000079200000000, -0.0002277300000000, 0.0002326800000000 ] - [ -0.0004679500000000, -0.0066945000000000, -0.0047510700000000 ] - [ -0.0005624900000000, -0.0004124800000000, 0.0005309600000000 ] - [ 0.0004628300000000, -0.0067059100000000, 0.0042743400000000 ] - [ 0.0005336000000000, -0.0004076600000000, -0.0010342300000000 ] - [ 0.0000171100000000, 0.0048663700000000, 0.0002516100000000 ] - [ -0.0000036600000000, 0.0133991100000000, 0.0002582400000000 ] - [ 0.0000060700000000, -0.0022835000000000, 0.0002484200000000 ] - [ 0.0000162400000000, -0.0030928500000000, 0.0002506700000000 ] - [ -0.0032481600000000, 0.0099850100000000, 0.0065470400000000 ] - [ 0.0002863700000000, -0.0000916200000000, -0.0000114500000000 ] - [ -0.0003481400000000, 0.0034977100000000, 0.0005544400000000 ] - [ -0.0001118200000000, 0.0005295700000000, 0.0004950500000000 ] - [ 0.0004050100000000, 0.0034852600000000, -0.0003042600000000 ] - [ 0.0001733400000000, 0.0005358600000000, -0.0002452500000000 ] - [ 0.0033637300000000, 0.0101185500000000, -0.0063778800000000 ] - [ -0.0002237000000000, -0.0000912000000000, 0.0002639400000000 ] - [ 0.0010648300000000, -0.0015162500000000, 0.0003112900000000 ] - [ -0.0040020300000000, 0.0014095400000000, -0.0033943400000000 ] - [ -0.0002878600000000, 0.0007085600000000, 0.0001355400000000 ] - [ 0.0004483400000000, 0.0006173200000000, 0.0005088400000000 ] - [ -0.0005728500000000, -0.0007642600000000, 0.0001122500000000 ] - [ 0.0044739100000000, 0.0021681800000000, 0.0037975100000000 ] - [ 0.0007828600000000, 0.0014530400000000, 0.0002852900000000 ] - [ 0.0000377500000000, 0.0013605500000000, -0.0000912500000000 ] - [ -0.0014632100000000, 0.0019714700000000, 0.0008715600000000 ] - [ 0.0009150300000000, 0.0007487000000000, 0.0001330300000000 ] - [ 0.0019149000000000, 0.0019818500000000, -0.0009210000000000 ] - [ -0.0004773400000000, 0.0007447500000000, -0.0001698000000000 ] - [ -0.0000645100000000, -0.0028246200000000, 0.0000103100000000 ] - [ -0.0000670700000000, -0.0010460000000000, 0.0000088000000000 ] - [ -0.0000694400000000, 0.0009707400000000, 0.0000058700000000 ] - [ -0.0000646300000000, 0.0005897900000000, 0.0000100100000000 ] - [ -0.0000538700000000, 0.0001259900000000, -0.0002379900000000 ] - [ 0.0009475700000000, 0.0013041700000000, 0.0016540400000000 ] - [ 0.0001918700000000, 0.0001251100000000, 0.0002271200000000 ] - [ -0.0008268100000000, 0.0013075500000000, -0.0016840800000000 ] - [ -0.0002217400000000, -0.0031354900000000, 0.0000138600000000 ] - [ -0.0002141300000000, -0.0035941500000000, 0.0000211000000000 ] - [ -0.0002158300000000, 0.0012812200000000, 0.0000191700000000 ] - [ -0.0002209900000000, 0.0011128000000000, 0.0000188800000000 ] - [ -0.0006266600000000, 0.0018313500000000, -0.0000776600000000 ] - [ -0.0002326400000000, 0.0009887400000000, -0.0000677800000000 ] - [ 0.0004627800000000, 0.0050748600000000, 0.0070959800000000 ] - [ -0.0003665900000000, -0.0002088300000000, -0.0004034900000000 ] - [ -0.0009485600000000, 0.0042759700000000, -0.0074305900000000 ] - [ -0.0001218000000000, -0.0009484100000000, -0.0000157900000000 ] - [ 0.0001377600000000, 0.0010923500000000, -0.0003424800000000 ] - [ -0.0002589600000000, 0.0002469600000000, -0.0003480300000000 ] - [ 0.0005484200000000, -0.0021974100000000, 0.0010528700000000 ] - [ -0.0042130900000000, -0.0044556300000000, 0.0042487100000000 ] - [ -0.0000285700000000, 0.0012146900000000, -0.0006396700000000 ] - [ 0.0002237300000000, 0.0016978000000000, -0.0007305600000000 ] - [ -0.0006125800000000, -0.0021902000000000, -0.0013038100000000 ] - [ 0.0041602600000000, -0.0044347800000000, -0.0045072800000000 ] - [ -0.0000300000000000, 0.0012190200000000, 0.0003921400000000 ] - [ -0.0002887400000000, 0.0017028500000000, 0.0004815900000000 ] - [ 0.0013127300000000, -0.1324284100000000, -0.0000273200000000 ] - [ -0.0000577200000000, -0.0010418900000000, 0.0002403800000000 ] - [ -0.0000583700000000, 0.0015916100000000, 0.0002400600000000 ] - [ -0.0000577400000000, 0.0007941700000000, 0.0002401400000000 ] - [ -0.0002527200000000, 0.0001645100000000, -0.0004070300000000 ] - [ 0.0012071200000000, 0.0021890600000000, -0.0004084800000000 ] - [ 0.0003717500000000, 0.0001616800000000, -0.0000701400000000 ] - [ -0.0010998200000000, 0.0021988500000000, -0.0000701900000000 ]- atom: 105 displacement: [ -0.0038840672446515, 0.0000000000000000, 0.0092148804462687 ] forces: - [ -0.0078782700000000, 0.0000000000000000, 0.0055892300000000 ] - [ 0.0001564300000000, 0.0000000000000000, 0.0004878400000000 ] - [ 0.0002517200000000, 0.0000000000000000, -0.0001516000000000 ] - [ 0.0001224700000000, 0.0000000000000000, -0.0001541300000000 ] - [ -0.0004044800000000, 0.0002231000000000, 0.0005618800000000 ] - [ 0.0000440700000000, 0.0005496600000000, 0.0000308500000000 ] - [ -0.0004044800000000, -0.0002231000000000, 0.0005618800000000 ] - [ 0.0000440700000000, -0.0005496600000000, 0.0000308500000000 ] - [ -0.0003088100000000, 0.0001976900000000, 0.0003166800000000 ] - [ 0.0000765000000000, 0.0000427400000000, 0.0000252900000000 ] - [ -0.0066548800000000, 0.0088878500000000, 0.0075975400000000 ] - [ 0.0003613700000000, -0.0000915400000000, 0.0002719100000000 ] - [ -0.0066548800000000, -0.0088878500000000, 0.0075975400000000 ] - [ 0.0003613700000000, 0.0000915400000000, 0.0002719100000000 ] - [ -0.0003088100000000, -0.0001976900000000, 0.0003166800000000 ] - [ 0.0000765000000000, -0.0000427400000000, 0.0000252900000000 ] - [ 0.0000606300000000, -0.0003122200000000, -0.0005395700000000 ] - [ -0.0001365000000000, -0.0009777300000000, -0.0003370700000000 ] - [ -0.0000461900000000, -0.0002463500000000, -0.0002820600000000 ] - [ -0.0002043900000000, -0.0003243100000000, -0.0002684100000000 ] - [ -0.0000461900000000, 0.0002463500000000, -0.0002820600000000 ] - [ -0.0002043900000000, 0.0003243100000000, -0.0002684100000000 ] - [ 0.0000606300000000, 0.0003122200000000, -0.0005395700000000 ] - [ -0.0001365000000000, 0.0009777300000000, -0.0003370700000000 ] - [ 0.0001380000000000, -0.0001182600000000, -0.0006502400000000 ] - [ -0.0008853500000000, 0.0002726200000000, -0.0019797400000000 ] - [ 0.0000409100000000, 0.0001096200000000, -0.0001009700000000 ] - [ -0.0000240200000000, 0.0000786100000000, -0.0000938500000000 ] - [ 0.0001380000000000, 0.0001182600000000, -0.0006502400000000 ] - [ -0.0008853500000000, -0.0002726200000000, -0.0019797400000000 ] - [ 0.0000409100000000, -0.0001096200000000, -0.0001009700000000 ] - [ -0.0000240200000000, -0.0000786100000000, -0.0000938500000000 ] - [ 0.0010413100000000, 0.0004967500000000, -0.0011265700000000 ] - [ -0.0000427900000000, 0.0002017400000000, -0.0001340400000000 ] - [ 0.0000970800000000, 0.0000300200000000, -0.0002014700000000 ] - [ -0.0000214100000000, 0.0000963100000000, 0.0000355200000000 ] - [ 0.0000970800000000, -0.0000300200000000, -0.0002014700000000 ] - [ -0.0000214100000000, -0.0000963100000000, 0.0000355200000000 ] - [ 0.0010413100000000, -0.0004967500000000, -0.0011265700000000 ] - [ -0.0000427900000000, -0.0002017400000000, -0.0001340400000000 ] - [ -0.0018966200000000, -0.0006091000000000, -0.0012758700000000 ] - [ 0.0005103200000000, -0.0004789400000000, 0.0001900900000000 ] - [ 0.0001098900000000, -0.0002679800000000, 0.0002904600000000 ] - [ 0.0001221900000000, -0.0002864100000000, 0.0002730900000000 ] - [ -0.0018966200000000, 0.0006091000000000, -0.0012758700000000 ] - [ 0.0005103200000000, 0.0004789400000000, 0.0001900900000000 ] - [ 0.0001098900000000, 0.0002679800000000, 0.0002904600000000 ] - [ 0.0001221900000000, 0.0002864100000000, 0.0002730900000000 ] - [ 0.0006611800000000, -0.0030139700000000, -0.0037372700000000 ] - [ -0.0004288100000000, 0.0002243200000000, -0.0000895600000000 ] - [ 0.0006611800000000, 0.0030139700000000, -0.0037372700000000 ] - [ -0.0004288100000000, -0.0002243200000000, -0.0000895600000000 ] - [ -0.0022454500000000, 0.0000000000000000, 0.0023384500000000 ] - [ 0.0040330400000000, 0.0000000000000000, -0.0096925500000000 ] - [ 0.0000022200000000, 0.0000000000000000, 0.0002914300000000 ] - [ -0.0000701100000000, 0.0000000000000000, 0.0000105800000000 ] - [ -0.0012488500000000, 0.0062244100000000, 0.0025332400000000 ] - [ 0.0000561600000000, -0.0001317000000000, -0.0000309000000000 ] - [ 0.0000513500000000, -0.0015163900000000, 0.0002628500000000 ] - [ 0.0000651500000000, 0.0000984600000000, 0.0001349900000000 ] - [ 0.0000513500000000, 0.0015163900000000, 0.0002628500000000 ] - [ 0.0000651500000000, -0.0000984600000000, 0.0001349900000000 ] - [ -0.0012488500000000, -0.0062244100000000, 0.0025332400000000 ] - [ 0.0000561600000000, 0.0001317000000000, -0.0000309000000000 ] - [ -0.0003937800000000, -0.0004563600000000, 0.0006873800000000 ] - [ 0.0024953700000000, -0.0022508400000000, 0.0008225600000000 ] - [ 0.0001412300000000, -0.0003379300000000, 0.0002095500000000 ] - [ 0.0003501600000000, -0.0003902900000000, 0.0001850700000000 ] - [ -0.0003937800000000, 0.0004563600000000, 0.0006873800000000 ] - [ 0.0024953700000000, 0.0022508400000000, 0.0008225600000000 ] - [ 0.0001412300000000, 0.0003379300000000, 0.0002095500000000 ] - [ 0.0003501600000000, 0.0003902900000000, 0.0001850700000000 ] - [ -0.0010119200000000, 0.0001455100000000, 0.0015382600000000 ] - [ 0.0006347000000000, 0.0001941900000000, 0.0000731900000000 ] - [ -0.0010119200000000, -0.0001455100000000, 0.0015382600000000 ] - [ 0.0006347000000000, -0.0001941900000000, 0.0000731900000000 ] - [ -0.0007302700000000, 0.0000000000000000, 0.0047724000000000 ] - [ 0.0005087000000000, 0.0000000000000000, -0.0001649000000000 ] - [ -0.0000343500000000, 0.0000000000000000, 0.0001460500000000 ] - [ -0.0000705700000000, 0.0000000000000000, -0.0000138500000000 ] - [ 0.0002293600000000, -0.0001045400000000, 0.0000880600000000 ] - [ 0.0003355100000000, 0.0004010600000000, 0.0011023900000000 ] - [ 0.0002293600000000, 0.0001045400000000, 0.0000880600000000 ] - [ 0.0003355100000000, -0.0004010600000000, 0.0011023900000000 ] - [ 0.0019753400000000, 0.0000000000000000, 0.0006629300000000 ] - [ -0.0025658400000000, 0.0000000000000000, 0.0030675800000000 ] - [ -0.0001822900000000, 0.0000000000000000, 0.0000454600000000 ] - [ -0.0001934300000000, 0.0000000000000000, 0.0000804000000000 ] - [ -0.0002721400000000, 0.0001511400000000, -0.0001503800000000 ] - [ -0.0002380400000000, 0.0003216600000000, -0.0001675500000000 ] - [ 0.0010772400000000, 0.0051726000000000, 0.0034644600000000 ] - [ -0.0005525000000000, 0.0006252400000000, -0.0000768100000000 ] - [ 0.0010772400000000, -0.0051726000000000, 0.0034644600000000 ] - [ -0.0005525000000000, -0.0006252400000000, -0.0000768100000000 ] - [ -0.0002721400000000, -0.0001511400000000, -0.0001503800000000 ] - [ -0.0002380400000000, -0.0003216600000000, -0.0001675500000000 ] - [ 0.0001102400000000, 0.0002032200000000, -0.0009647800000000 ] - [ -0.0049408900000000, 0.0007958700000000, 0.0038300300000000 ] - [ -0.0000371300000000, -0.0000037300000000, -0.0001651600000000 ] - [ -0.0000235300000000, -0.0000614400000000, -0.0000534200000000 ] - [ 0.0001102400000000, -0.0002032200000000, -0.0009647800000000 ] - [ -0.0049408900000000, -0.0007958700000000, 0.0038300300000000 ] - [ -0.0000371300000000, 0.0000037300000000, -0.0001651600000000 ] - [ -0.0000235300000000, 0.0000614400000000, -0.0000534200000000 ] - [ 0.0289231700000000, 0.0000000000000000, -0.0298283700000000 ] - [ -0.0003064300000000, 0.0000000000000000, 0.0001168400000000 ] - [ 0.0000260000000000, 0.0000000000000000, 0.0001219900000000 ] - [ -0.0000762600000000, 0.0000000000000000, 0.0002363600000000 ] - [ -0.0000298500000000, -0.0000367500000000, -0.0003237000000000 ] - [ 0.0001700600000000, -0.0006031900000000, -0.0007570100000000 ] - [ -0.0000298500000000, 0.0000367500000000, -0.0003237000000000 ] - [ 0.0001700600000000, 0.0006031900000000, -0.0007570100000000 ]- atom: 105 displacement: [ 0.0038840672446515, 0.0000000000000000, -0.0092148804462687 ] forces: - [ 0.0087742900000000, 0.0000000000000000, -0.0061998800000000 ] - [ 0.0001381400000000, 0.0000000000000000, -0.0008076500000000 ] - [ 0.0000511700000000, 0.0000000000000000, -0.0001718100000000 ] - [ 0.0001792400000000, 0.0000000000000000, -0.0001685700000000 ] - [ 0.0001028800000000, -0.0002231900000000, -0.0002375900000000 ] - [ -0.0003452200000000, -0.0005448500000000, 0.0002951400000000 ] - [ 0.0001028800000000, 0.0002231900000000, -0.0002375900000000 ] - [ -0.0003452200000000, 0.0005448500000000, 0.0002951400000000 ] - [ 0.0003098100000000, -0.0001989900000000, -0.0003159100000000 ] - [ -0.0000760900000000, -0.0000421700000000, -0.0000249200000000 ] - [ 0.0067177900000000, -0.0089329200000000, -0.0076954000000000 ] - [ -0.0003599800000000, 0.0000906100000000, -0.0002726200000000 ] - [ 0.0067177900000000, 0.0089329200000000, -0.0076954000000000 ] - [ -0.0003599800000000, -0.0000906100000000, -0.0002726200000000 ] - [ 0.0003098100000000, 0.0001989900000000, -0.0003159100000000 ] - [ -0.0000760900000000, 0.0000421700000000, -0.0000249200000000 ] - [ -0.0003680700000000, -0.0003011400000000, -0.0000472600000000 ] - [ -0.0001754500000000, 0.0003556300000000, -0.0002434200000000 ] - [ -0.0002621400000000, -0.0003701300000000, -0.0003040300000000 ] - [ -0.0001028400000000, -0.0002922200000000, -0.0003186700000000 ] - [ -0.0002621400000000, 0.0003701300000000, -0.0003040300000000 ] - [ -0.0001028400000000, 0.0002922200000000, -0.0003186700000000 ] - [ -0.0003680700000000, 0.0003011400000000, -0.0000472600000000 ] - [ -0.0001754500000000, -0.0003556300000000, -0.0002434200000000 ] - [ -0.0000939900000000, 0.0003378900000000, 0.0005165400000000 ] - [ 0.0009433700000000, -0.0000602600000000, 0.0018400800000000 ] - [ 0.0000035400000000, 0.0001112700000000, -0.0000310900000000 ] - [ 0.0000710400000000, 0.0001420200000000, -0.0000400200000000 ] - [ -0.0000939900000000, -0.0003378900000000, 0.0005165400000000 ] - [ 0.0009433700000000, 0.0000602600000000, 0.0018400800000000 ] - [ 0.0000035400000000, -0.0001112700000000, -0.0000310900000000 ] - [ 0.0000710400000000, -0.0001420200000000, -0.0000400200000000 ] - [ -0.0010890100000000, -0.0002774600000000, 0.0012603700000000 ] - [ -0.0000039900000000, 0.0000197700000000, 0.0002679900000000 ] - [ -0.0001430100000000, 0.0001890300000000, 0.0003376500000000 ] - [ -0.0000228100000000, 0.0001237200000000, 0.0000971900000000 ] - [ -0.0001430100000000, -0.0001890300000000, 0.0003376500000000 ] - [ -0.0000228100000000, -0.0001237200000000, 0.0000971900000000 ] - [ -0.0010890100000000, 0.0002774600000000, 0.0012603700000000 ] - [ -0.0000039900000000, -0.0000197700000000, 0.0002679900000000 ] - [ 0.0021944200000000, -0.0000056900000000, 0.0018707000000000 ] - [ -0.0001970900000000, -0.0001426900000000, 0.0003990300000000 ] - [ 0.0001968700000000, -0.0003470700000000, 0.0002971400000000 ] - [ 0.0001849100000000, -0.0003273000000000, 0.0003137700000000 ] - [ 0.0021944200000000, 0.0000056900000000, 0.0018707000000000 ] - [ -0.0001970900000000, 0.0001426900000000, 0.0003990300000000 ] - [ 0.0001968700000000, 0.0003470700000000, 0.0002971400000000 ] - [ 0.0001849100000000, 0.0003273000000000, 0.0003137700000000 ] - [ -0.0006823500000000, 0.0030130200000000, 0.0032522100000000 ] - [ 0.0003986400000000, -0.0002185800000000, -0.0003958800000000 ] - [ -0.0006823500000000, -0.0030130200000000, 0.0032522100000000 ] - [ 0.0003986400000000, 0.0002185800000000, -0.0003958800000000 ] - [ 0.0022666300000000, 0.0000000000000000, -0.0018413600000000 ] - [ -0.0039520900000000, 0.0000000000000000, 0.0102082100000000 ] - [ 0.0000174000000000, 0.0000000000000000, 0.0001931600000000 ] - [ 0.0000989600000000, 0.0000000000000000, 0.0004773300000000 ] - [ 0.0013085200000000, -0.0062528200000000, -0.0022719200000000 ] - [ 0.0000032000000000, 0.0001344700000000, 0.0002818600000000 ] - [ 0.0000041600000000, 0.0015282900000000, -0.0000097600000000 ] - [ -0.0000078600000000, -0.0000930700000000, 0.0001160100000000 ] - [ 0.0000041600000000, -0.0015282900000000, -0.0000097600000000 ] - [ -0.0000078600000000, 0.0000930700000000, 0.0001160100000000 ] - [ 0.0013085200000000, 0.0062528200000000, -0.0022719200000000 ] - [ 0.0000032000000000, -0.0001344700000000, 0.0002818600000000 ] - [ 0.0008906800000000, -0.0002824400000000, -0.0002571400000000 ] - [ -0.0019987400000000, 0.0014947100000000, -0.0003818700000000 ] - [ 0.0003518500000000, -0.0004043500000000, 0.0002122800000000 ] - [ 0.0001380900000000, -0.0003541000000000, 0.0002402500000000 ] - [ 0.0008906800000000, 0.0002824400000000, -0.0002571400000000 ] - [ -0.0019987400000000, -0.0014947100000000, -0.0003818700000000 ] - [ 0.0003518500000000, 0.0004043500000000, 0.0002122800000000 ] - [ 0.0001380900000000, 0.0003541000000000, 0.0002402500000000 ] - [ 0.0014502000000000, -0.0001462900000000, -0.0015796000000000 ] - [ -0.0001929800000000, -0.0001940700000000, -0.0001138700000000 ] - [ 0.0014502000000000, 0.0001462900000000, -0.0015796000000000 ] - [ -0.0001929800000000, 0.0001940700000000, -0.0001138700000000 ] - [ 0.0005685200000000, 0.0000000000000000, -0.0047681700000000 ] - [ -0.0006436900000000, 0.0000000000000000, 0.0001803100000000 ] - [ -0.0001098700000000, 0.0000000000000000, -0.0001356900000000 ] - [ -0.0000685400000000, 0.0000000000000000, 0.0000291400000000 ] - [ -0.0000850000000000, 0.0001020200000000, -0.0000980000000000 ] - [ -0.0001974400000000, -0.0004017000000000, -0.0011136100000000 ] - [ -0.0000850000000000, -0.0001020200000000, -0.0000980000000000 ] - [ -0.0001974400000000, 0.0004017000000000, -0.0011136100000000 ] - [ -0.0024083500000000, 0.0000000000000000, -0.0006218300000000 ] - [ 0.0021024000000000, 0.0000000000000000, -0.0030216700000000 ] - [ -0.0002527400000000, 0.0000000000000000, -0.0000021200000000 ] - [ -0.0002468500000000, 0.0000000000000000, -0.0000385900000000 ] - [ -0.0002183000000000, 0.0005896700000000, -0.0002737100000000 ] - [ -0.0002526100000000, 0.0004159400000000, -0.0002491500000000 ] - [ -0.0015399800000000, -0.0043865600000000, -0.0038770000000000 ] - [ 0.0000585000000000, 0.0001243800000000, -0.0003493700000000 ] - [ -0.0015399800000000, 0.0043865600000000, -0.0038770000000000 ] - [ 0.0000585000000000, -0.0001243800000000, -0.0003493700000000 ] - [ -0.0002183000000000, -0.0005896700000000, -0.0002737100000000 ] - [ -0.0002526100000000, -0.0004159400000000, -0.0002491500000000 ] - [ -0.0001681700000000, -0.0001962700000000, 0.0007123300000000 ] - [ 0.0048185100000000, -0.0007506200000000, -0.0040784000000000 ] - [ -0.0000180100000000, 0.0000072700000000, -0.0000832100000000 ] - [ -0.0000347900000000, 0.0000659400000000, -0.0001971000000000 ] - [ -0.0001681700000000, 0.0001962700000000, 0.0007123300000000 ] - [ 0.0048185100000000, 0.0007506200000000, -0.0040784000000000 ] - [ -0.0000180100000000, -0.0000072700000000, -0.0000832100000000 ] - [ -0.0000347900000000, -0.0000659400000000, -0.0001971000000000 ] - [ -0.0297354500000000, 0.0000000000000000, 0.0305794900000000 ] - [ 0.0001882900000000, 0.0000000000000000, 0.0003626300000000 ] - [ -0.0001455200000000, 0.0000000000000000, 0.0003585100000000 ] - [ -0.0000429300000000, 0.0000000000000000, 0.0002440100000000 ] - [ 0.0001496700000000, 0.0000352400000000, -0.0001538400000000 ] - [ -0.0000502300000000, 0.0006080800000000, 0.0002760800000000 ] - [ 0.0001496700000000, -0.0000352400000000, -0.0001538400000000 ] - [ -0.0000502300000000, -0.0006080800000000, 0.0002760800000000 ]