# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f4c731ef-f187-481d-9e8a-2cde01a30ee8/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 BaHo2O4 / Pnma (62) / materials id 17363](https://mdr.nims.go.jp/datasets/3725c74c-474b-40e8-8b05-c6f1f0b3b767) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.316477620000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.421593480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.992650250000001 ] # c points: - symbol: O # 1 coordinates: [ 0.930825500000000, 0.250000000000000, 0.925459480000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.069174500000000, 0.750000000000000, 0.074540520000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.430825500000000, 0.250000000000000, 0.574540520000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.569174500000000, 0.750000000000000, 0.425459480000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.018184350000000, 0.250000000000000, 0.282547560000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.981815650000000, 0.750000000000000, 0.717452440000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.518184350000000, 0.250000000000000, 0.217452440000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.481815650000000, 0.750000000000000, 0.782547560000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.615240610000000, 0.250000000000000, 0.982504570000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.384759390000000, 0.750000000000000, 0.017495430000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.115240610000000, 0.250000000000000, 0.517495430000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.884759390000000, 0.750000000000000, 0.482504570000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.789985500000000, 0.750000000000000, 0.158320880000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.210014500000000, 0.250000000000000, 0.841679120000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.289985500000000, 0.750000000000000, 0.341679120000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.710014500000000, 0.250000000000000, 0.658320880000000 ] mass: 15.999400 - symbol: Ba # 17 coordinates: [ 0.247226560000000, 0.750000000000000, 0.649694990000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.752773440000000, 0.250000000000000, 0.350305010000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.747226560000000, 0.750000000000000, 0.850305010000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.252773440000000, 0.250000000000000, 0.149694990000000 ] mass: 137.327000 - symbol: Ho # 21 coordinates: [ 0.922672510000000, 0.250000000000000, 0.608999440000000 ] mass: 164.930320 - symbol: Ho # 22 coordinates: [ 0.077327490000000, 0.750000000000000, 0.391000560000000 ] mass: 164.930320 - symbol: Ho # 23 coordinates: [ 0.422672510000000, 0.250000000000000, 0.891000560000000 ] mass: 164.930320 - symbol: Ho # 24 coordinates: [ 0.577327490000000, 0.750000000000000, 0.108999440000000 ] mass: 164.930320 - symbol: Ho # 25 coordinates: [ 0.574405950000000, 0.750000000000000, 0.610539130000000 ] mass: 164.930320 - symbol: Ho # 26 coordinates: [ 0.425594050000000, 0.250000000000000, 0.389460870000000 ] mass: 164.930320 - symbol: Ho # 27 coordinates: [ 0.074405950000000, 0.750000000000000, 0.889460870000000 ] mass: 164.930320 - symbol: Ho # 28 coordinates: [ 0.925594050000000, 0.250000000000000, 0.110539130000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ 0.096932309343778, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.292261487475128, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.083384404543941 ] # c*unit_cell: lattice: - [ 10.316477620000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.421593480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.992650250000001 ] # c points: - symbol: O # 1 coordinates: [ 0.930825500000000, 0.250000000000000, 0.925459480000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.069174500000000, 0.750000000000000, 0.074540520000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.430825500000000, 0.250000000000000, 0.574540520000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.569174500000000, 0.750000000000000, 0.425459480000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.018184350000000, 0.250000000000000, 0.282547560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.981815650000000, 0.750000000000000, 0.717452440000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.518184350000000, 0.250000000000000, 0.217452440000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.481815650000000, 0.750000000000000, 0.782547560000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.615240610000000, 0.250000000000000, 0.982504570000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.384759390000000, 0.750000000000000, 0.017495430000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.115240610000000, 0.250000000000000, 0.517495430000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.884759390000000, 0.750000000000000, 0.482504570000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.789985500000000, 0.750000000000000, 0.158320880000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.210014500000000, 0.250000000000000, 0.841679120000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.289985500000000, 0.750000000000000, 0.341679120000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.710014500000000, 0.250000000000000, 0.658320880000000 ] mass: 15.999400 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.247226560000000, 0.750000000000000, 0.649694990000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.752773440000000, 0.250000000000000, 0.350305010000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.747226560000000, 0.750000000000000, 0.850305010000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.252773440000000, 0.250000000000000, 0.149694990000000 ] mass: 137.327000 reduced_to: 20 - symbol: Ho # 21 coordinates: [ 0.922672510000000, 0.250000000000000, 0.608999440000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 22 coordinates: [ 0.077327490000000, 0.750000000000000, 0.391000560000000 ] mass: 164.930320 reduced_to: 22 - symbol: Ho # 23 coordinates: [ 0.422672510000000, 0.250000000000000, 0.891000560000000 ] mass: 164.930320 reduced_to: 23 - symbol: Ho # 24 coordinates: [ 0.577327490000000, 0.750000000000000, 0.108999440000000 ] mass: 164.930320 reduced_to: 24 - symbol: Ho # 25 coordinates: [ 0.574405950000000, 0.750000000000000, 0.610539130000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 26 coordinates: [ 0.425594050000000, 0.250000000000000, 0.389460870000000 ] mass: 164.930320 reduced_to: 26 - symbol: Ho # 27 coordinates: [ 0.074405950000000, 0.750000000000000, 0.889460870000000 ] mass: 164.930320 reduced_to: 27 - symbol: Ho # 28 coordinates: [ 0.925594050000000, 0.250000000000000, 0.110539130000000 ] mass: 164.930320 reduced_to: 28supercell: lattice: - [ 10.316477620000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.686373919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.992650250000001 ] # c points: - symbol: O # 1 coordinates: [ 0.930825500000000, 0.062500000000000, 0.925459480000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.930825500000000, 0.312500000000000, 0.925459480000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.930825500000000, 0.562500000000000, 0.925459480000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.930825500000000, 0.812500000000000, 0.925459480000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.069174500000000, 0.187500000000000, 0.074540520000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.069174500000000, 0.437500000000000, 0.074540520000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.069174500000000, 0.687500000000000, 0.074540520000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.069174500000000, 0.937500000000000, 0.074540520000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.430825500000000, 0.062500000000000, 0.574540520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.430825500000000, 0.312500000000000, 0.574540520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.430825500000000, 0.562500000000000, 0.574540520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.430825500000000, 0.812500000000000, 0.574540520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.569174500000000, 0.187500000000000, 0.425459480000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.569174500000000, 0.437500000000000, 0.425459480000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.569174500000000, 0.687500000000000, 0.425459480000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.569174500000000, 0.937500000000000, 0.425459480000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.018184350000000, 0.062500000000000, 0.282547560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.018184350000000, 0.312500000000000, 0.282547560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.018184350000000, 0.562500000000000, 0.282547560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.018184350000000, 0.812500000000000, 0.282547560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.981815650000000, 0.187500000000000, 0.717452440000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.981815650000000, 0.437500000000000, 0.717452440000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.981815650000000, 0.687500000000000, 0.717452440000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.981815650000000, 0.937500000000000, 0.717452440000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.518184350000000, 0.062500000000000, 0.217452440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.518184350000000, 0.312500000000000, 0.217452440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.518184350000000, 0.562500000000000, 0.217452440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.518184350000000, 0.812500000000000, 0.217452440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.481815650000000, 0.187500000000000, 0.782547560000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.481815650000000, 0.437500000000000, 0.782547560000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.481815650000000, 0.687500000000000, 0.782547560000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.481815650000000, 0.937500000000000, 0.782547560000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.615240610000000, 0.062500000000000, 0.982504570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.615240610000000, 0.312500000000000, 0.982504570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.615240610000000, 0.562500000000000, 0.982504570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.615240610000000, 0.812500000000000, 0.982504570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.384759390000000, 0.187500000000000, 0.017495430000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.384759390000000, 0.437500000000000, 0.017495430000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.384759390000000, 0.687500000000000, 0.017495430000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.384759390000000, 0.937500000000000, 0.017495430000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.115240610000000, 0.062500000000000, 0.517495430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.115240610000000, 0.312500000000000, 0.517495430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.115240610000000, 0.562500000000000, 0.517495430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.115240610000000, 0.812500000000000, 0.517495430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.884759390000000, 0.187500000000000, 0.482504570000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.884759390000000, 0.437500000000000, 0.482504570000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.884759390000000, 0.687500000000000, 0.482504570000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.884759390000000, 0.937500000000000, 0.482504570000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.789985500000000, 0.187500000000000, 0.158320880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.789985500000000, 0.437500000000000, 0.158320880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.789985500000000, 0.687500000000000, 0.158320880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.789985500000000, 0.937500000000000, 0.158320880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.210014500000000, 0.062500000000000, 0.841679120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.210014500000000, 0.312500000000000, 0.841679120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.210014500000000, 0.562500000000000, 0.841679120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.210014500000000, 0.812500000000000, 0.841679120000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.289985500000000, 0.187500000000000, 0.341679120000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.289985500000000, 0.437500000000000, 0.341679120000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.289985500000000, 0.687500000000000, 0.341679120000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.289985500000000, 0.937500000000000, 0.341679120000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.710014500000000, 0.062500000000000, 0.658320880000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.710014500000000, 0.312500000000000, 0.658320880000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.710014500000000, 0.562500000000000, 0.658320880000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.710014500000000, 0.812500000000000, 0.658320880000000 ] mass: 15.999400 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.247226560000000, 0.187500000000000, 0.649694990000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.247226560000000, 0.437500000000000, 0.649694990000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.247226560000000, 0.687500000000000, 0.649694990000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.247226560000000, 0.937500000000000, 0.649694990000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.752773440000000, 0.062500000000000, 0.350305010000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.752773440000000, 0.312500000000000, 0.350305010000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.752773440000000, 0.562500000000000, 0.350305010000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.752773440000000, 0.812500000000000, 0.350305010000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.747226560000000, 0.187500000000000, 0.850305010000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.747226560000000, 0.437500000000000, 0.850305010000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.747226560000000, 0.687500000000000, 0.850305010000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.747226560000000, 0.937500000000000, 0.850305010000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.252773440000000, 0.062500000000000, 0.149694990000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.252773440000000, 0.312500000000000, 0.149694990000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.252773440000000, 0.562500000000000, 0.149694990000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.252773440000000, 0.812500000000000, 0.149694990000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ho # 81 coordinates: [ 0.922672510000000, 0.062500000000000, 0.608999440000000 ] mass: 164.930320 reduced_to: 81 - symbol: Ho # 82 coordinates: [ 0.922672510000000, 0.312500000000000, 0.608999440000000 ] mass: 164.930320 reduced_to: 81 - symbol: Ho # 83 coordinates: [ 0.922672510000000, 0.562500000000000, 0.608999440000000 ] mass: 164.930320 reduced_to: 81 - symbol: Ho # 84 coordinates: [ 0.922672510000000, 0.812500000000000, 0.608999440000000 ] mass: 164.930320 reduced_to: 81 - symbol: Ho # 85 coordinates: [ 0.077327490000000, 0.187500000000000, 0.391000560000000 ] mass: 164.930320 reduced_to: 85 - symbol: Ho # 86 coordinates: [ 0.077327490000000, 0.437500000000000, 0.391000560000000 ] mass: 164.930320 reduced_to: 85 - symbol: Ho # 87 coordinates: [ 0.077327490000000, 0.687500000000000, 0.391000560000000 ] mass: 164.930320 reduced_to: 85 - symbol: Ho # 88 coordinates: [ 0.077327490000000, 0.937500000000000, 0.391000560000000 ] mass: 164.930320 reduced_to: 85 - symbol: Ho # 89 coordinates: [ 0.422672510000000, 0.062500000000000, 0.891000560000000 ] mass: 164.930320 reduced_to: 89 - symbol: Ho # 90 coordinates: [ 0.422672510000000, 0.312500000000000, 0.891000560000000 ] mass: 164.930320 reduced_to: 89 - symbol: Ho # 91 coordinates: [ 0.422672510000000, 0.562500000000000, 0.891000560000000 ] mass: 164.930320 reduced_to: 89 - symbol: Ho # 92 coordinates: [ 0.422672510000000, 0.812500000000000, 0.891000560000000 ] mass: 164.930320 reduced_to: 89 - symbol: Ho # 93 coordinates: [ 0.577327490000000, 0.187500000000000, 0.108999440000000 ] mass: 164.930320 reduced_to: 93 - symbol: Ho # 94 coordinates: [ 0.577327490000000, 0.437500000000000, 0.108999440000000 ] mass: 164.930320 reduced_to: 93 - symbol: Ho # 95 coordinates: [ 0.577327490000000, 0.687500000000000, 0.108999440000000 ] mass: 164.930320 reduced_to: 93 - symbol: Ho # 96 coordinates: [ 0.577327490000000, 0.937500000000000, 0.108999440000000 ] mass: 164.930320 reduced_to: 93 - symbol: Ho # 97 coordinates: [ 0.574405950000000, 0.187500000000000, 0.610539130000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 98 coordinates: [ 0.574405950000000, 0.437500000000000, 0.610539130000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 99 coordinates: [ 0.574405950000000, 0.687500000000000, 0.610539130000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 100 coordinates: [ 0.574405950000000, 0.937500000000000, 0.610539130000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 101 coordinates: [ 0.425594050000000, 0.062500000000000, 0.389460870000000 ] mass: 164.930320 reduced_to: 101 - symbol: Ho # 102 coordinates: [ 0.425594050000000, 0.312500000000000, 0.389460870000000 ] mass: 164.930320 reduced_to: 101 - symbol: Ho # 103 coordinates: [ 0.425594050000000, 0.562500000000000, 0.389460870000000 ] mass: 164.930320 reduced_to: 101 - symbol: Ho # 104 coordinates: [ 0.425594050000000, 0.812500000000000, 0.389460870000000 ] mass: 164.930320 reduced_to: 101 - symbol: Ho # 105 coordinates: [ 0.074405950000000, 0.187500000000000, 0.889460870000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 106 coordinates: [ 0.074405950000000, 0.437500000000000, 0.889460870000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 107 coordinates: [ 0.074405950000000, 0.687500000000000, 0.889460870000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 108 coordinates: [ 0.074405950000000, 0.937500000000000, 0.889460870000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 109 coordinates: [ 0.925594050000000, 0.062500000000000, 0.110539130000000 ] mass: 164.930320 reduced_to: 109 - symbol: Ho # 110 coordinates: [ 0.925594050000000, 0.312500000000000, 0.110539130000000 ] mass: 164.930320 reduced_to: 109 - symbol: Ho # 111 coordinates: [ 0.925594050000000, 0.562500000000000, 0.110539130000000 ] mass: 164.930320 reduced_to: 109 - symbol: Ho # 112 coordinates: [ 0.925594050000000, 0.812500000000000, 0.110539130000000 ] mass: 164.930320 reduced_to: 109born_effective_charge:- # 1 (O) - [ -2.503168530000000, 0.000000000000000, -0.138995710000000 ] - [ 0.000000000000000, -2.772449790000000, 0.000000000000000 ] - [ 0.035107340000000, 0.000000000000000, -2.513609350000000 ]- # 2 (O) - [ -2.503168530000000, 0.000000000000000, -0.138995710000000 ] - [ 0.000000000000000, -2.772449790000000, 0.000000000000000 ] - [ 0.035107340000000, 0.000000000000000, -2.513609350000000 ]- # 3 (O) - [ -2.503168530000000, 0.000000000000000, 0.138995710000000 ] - [ 0.000000000000000, -2.772449790000000, 0.000000000000000 ] - [ -0.035107340000000, 0.000000000000000, -2.513609350000000 ]- # 4 (O) - [ -2.503168530000000, 0.000000000000000, 0.138995710000000 ] - [ 0.000000000000000, -2.772449790000000, 0.000000000000000 ] - [ -0.035107340000000, 0.000000000000000, -2.513609350000000 ]- # 5 (O) - [ -2.169040070000000, 0.000000000000000, -0.286637390000000 ] - [ 0.000000000000000, -2.527653060000000, 0.000000000000000 ] - [ -0.420739850000000, 0.000000000000000, -3.014275590000000 ]- # 6 (O) - [ -2.169040070000000, 0.000000000000000, -0.286637390000000 ] - [ 0.000000000000000, -2.527653060000000, 0.000000000000000 ] - [ -0.420739850000000, 0.000000000000000, -3.014275590000000 ]- # 7 (O) - [ -2.169040070000000, 0.000000000000000, 0.286637390000000 ] - [ 0.000000000000000, -2.527653060000000, 0.000000000000000 ] - [ 0.420739850000000, 0.000000000000000, -3.014275590000000 ]- # 8 (O) - [ -2.169040070000000, 0.000000000000000, 0.286637390000000 ] - [ 0.000000000000000, -2.527653060000000, 0.000000000000000 ] - [ 0.420739850000000, 0.000000000000000, -3.014275590000000 ]- # 9 (O) - [ -2.419276790000000, 0.000000000000000, 0.100067490000000 ] - [ 0.000000000000000, -2.756341250000000, 0.000000000000000 ] - [ 0.113500440000000, 0.000000000000000, -2.553289780000000 ]- # 10 (O) - [ -2.419276790000000, 0.000000000000000, 0.100067490000000 ] - [ 0.000000000000000, -2.756341250000000, 0.000000000000000 ] - [ 0.113500440000000, 0.000000000000000, -2.553289780000000 ]- # 11 (O) - [ -2.419276790000000, 0.000000000000000, -0.100067490000000 ] - [ 0.000000000000000, -2.756341250000000, 0.000000000000000 ] - [ -0.113500440000000, 0.000000000000000, -2.553289780000000 ]- # 12 (O) - [ -2.419276790000000, 0.000000000000000, -0.100067490000000 ] - [ 0.000000000000000, -2.756341250000000, 0.000000000000000 ] - [ -0.113500440000000, 0.000000000000000, -2.553289780000000 ]- # 13 (O) - [ -2.946420640000000, 0.000000000000000, 0.089353040000000 ] - [ 0.000000000000000, -2.719406030000000, 0.000000000000000 ] - [ 0.078433770000000, 0.000000000000000, -2.089622960000000 ]- # 14 (O) - [ -2.946420640000000, 0.000000000000000, 0.089353040000000 ] - [ 0.000000000000000, -2.719406030000000, 0.000000000000000 ] - [ 0.078433770000000, 0.000000000000000, -2.089622960000000 ]- # 15 (O) - [ -2.946420640000000, 0.000000000000000, -0.089353040000000 ] - [ 0.000000000000000, -2.719406030000000, 0.000000000000000 ] - [ -0.078433770000000, 0.000000000000000, -2.089622960000000 ]- # 16 (O) - [ -2.946420640000000, 0.000000000000000, -0.089353040000000 ] - [ 0.000000000000000, -2.719406030000000, 0.000000000000000 ] - [ -0.078433770000000, 0.000000000000000, -2.089622960000000 ]- # 17 (Ba) - [ 2.893992410000000, 0.000000000000000, 0.103982890000000 ] - [ 0.000000000000000, 2.529730320000000, 0.000000000000000 ] - [ 0.085249310000000, 0.000000000000000, 2.588174020000000 ]- # 18 (Ba) - [ 2.893992410000000, 0.000000000000000, 0.103982890000000 ] - [ 0.000000000000000, 2.529730320000000, 0.000000000000000 ] - [ 0.085249310000000, 0.000000000000000, 2.588174020000000 ]- # 19 (Ba) - [ 2.893992410000000, 0.000000000000000, -0.103982890000000 ] - [ 0.000000000000000, 2.529730320000000, 0.000000000000000 ] - [ -0.085249310000000, 0.000000000000000, 2.588174020000000 ]- # 20 (Ba) - [ 2.893992410000000, 0.000000000000000, -0.103982890000000 ] - [ 0.000000000000000, 2.529730320000000, 0.000000000000000 ] - [ -0.085249310000000, 0.000000000000000, 2.588174020000000 ]- # 21 (Ho) - [ 3.604479610000000, 0.000000000000000, -0.225497280000000 ] - [ 0.000000000000000, 4.194013810000000, 0.000000000000000 ] - [ -0.152704270000000, 0.000000000000000, 3.600566170000000 ]- # 22 (Ho) - [ 3.604479610000000, 0.000000000000000, -0.225497280000000 ] - [ 0.000000000000000, 4.194013810000000, 0.000000000000000 ] - [ -0.152704270000000, 0.000000000000000, 3.600566170000000 ]- # 23 (Ho) - [ 3.604479610000000, 0.000000000000000, 0.225497280000000 ] - [ 0.000000000000000, 4.194013810000000, 0.000000000000000 ] - [ 0.152704270000000, 0.000000000000000, 3.600566170000000 ]- # 24 (Ho) - [ 3.604479610000000, 0.000000000000000, 0.225497280000000 ] - [ 0.000000000000000, 4.194013810000000, 0.000000000000000 ] - [ 0.152704270000000, 0.000000000000000, 3.600566170000000 ]- # 25 (Ho) - [ 3.539434020000000, 0.000000000000000, 0.149463410000000 ] - [ 0.000000000000000, 4.052106010000000, 0.000000000000000 ] - [ 0.148611410000000, 0.000000000000000, 3.982057490000000 ]- # 26 (Ho) - [ 3.539434020000000, 0.000000000000000, 0.149463410000000 ] - [ 0.000000000000000, 4.052106010000000, 0.000000000000000 ] - [ 0.148611410000000, 0.000000000000000, 3.982057490000000 ]- # 27 (Ho) - [ 3.539434020000000, 0.000000000000000, -0.149463410000000 ] - [ 0.000000000000000, 4.052106010000000, 0.000000000000000 ] - [ -0.148611410000000, 0.000000000000000, 3.982057490000000 ]- # 28 (Ho) - [ 3.539434020000000, 0.000000000000000, -0.149463410000000 ] - [ 0.000000000000000, 4.052106010000000, 0.000000000000000 ] - [ -0.148611410000000, 0.000000000000000, 3.982057490000000 ]dielectric_constant: - [ 4.364816230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.504298100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.382666820000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0813623400000000, 0.0000000000000000, -0.0007349700000000 ] - [ -0.0079288300000000, 0.0007667400000000, -0.0006718500000000 ] - [ -0.0037595100000000, 0.0000000000000000, -0.0006251600000000 ] - [ -0.0079288300000000, -0.0007667400000000, -0.0006718500000000 ] - [ 0.0034448300000000, 0.0077418900000000, 0.0101918700000000 ] - [ 0.0025247700000000, 0.0003176200000000, 0.0007791600000000 ] - [ 0.0025247700000000, -0.0003176200000000, 0.0007791600000000 ] - [ 0.0034448300000000, -0.0077418900000000, 0.0101918700000000 ] - [ -0.0015613700000000, 0.0000000000000000, 0.0005130900000000 ] - [ -0.0018415800000000, -0.0002196700000000, 0.0005187500000000 ] - [ -0.0021303000000000, 0.0000000000000000, 0.0005124900000000 ] - [ -0.0018415800000000, 0.0002196700000000, 0.0005187500000000 ] - [ 0.0031551400000000, -0.0001572700000000, -0.0002919400000000 ] - [ 0.0029518100000000, -0.0001662700000000, -0.0004741100000000 ] - [ 0.0029518100000000, 0.0001662700000000, -0.0004741100000000 ] - [ 0.0031551400000000, 0.0001572700000000, -0.0002919400000000 ] - [ -0.0025174800000000, 0.0000000000000000, -0.0025442500000000 ] - [ -0.0007566000000000, 0.0001934200000000, 0.0014450800000000 ] - [ -0.0004067400000000, 0.0000000000000000, 0.0007600700000000 ] - [ -0.0007566000000000, -0.0001934200000000, 0.0014450800000000 ] - [ -0.0042966900000000, 0.0009448000000000, -0.0044098300000000 ] - [ -0.0003380000000000, 0.0001149100000000, -0.0010120600000000 ] - [ -0.0003380000000000, -0.0001149100000000, -0.0010120600000000 ] - [ -0.0042966900000000, -0.0009448000000000, -0.0044098300000000 ] - [ 0.0008155800000000, 0.0000000000000000, -0.0016481100000000 ] - [ 0.0005000500000000, -0.0007358500000000, -0.0012689800000000 ] - [ -0.0000027700000000, 0.0000000000000000, -0.0009618200000000 ] - [ 0.0005000500000000, 0.0007358500000000, -0.0012689800000000 ] - [ 0.0040742300000000, 0.0001071700000000, 0.0009080100000000 ] - [ 0.0010776600000000, -0.0000836400000000, 0.0004908200000000 ] - [ 0.0010776600000000, 0.0000836400000000, 0.0004908200000000 ] - [ 0.0040742300000000, -0.0001071700000000, 0.0009080100000000 ] - [ 0.0116476800000000, 0.0000000000000000, -0.0057548000000000 ] - [ 0.0031357000000000, -0.0022627900000000, -0.0051756000000000 ] - [ 0.0011611800000000, 0.0000000000000000, -0.0033461400000000 ] - [ 0.0031357000000000, 0.0022627900000000, -0.0051756000000000 ] - [ 0.0018769600000000, -0.0003473200000000, 0.0036144400000000 ] - [ 0.0000165100000000, 0.0000517900000000, 0.0033556900000000 ] - [ 0.0000165100000000, -0.0000517900000000, 0.0033556900000000 ] - [ 0.0018769600000000, 0.0003473200000000, 0.0036144400000000 ] - [ 0.0003028800000000, 0.0000000000000000, 0.0027298500000000 ] - [ 0.0004586300000000, 0.0000250100000000, 0.0030204800000000 ] - [ 0.0005542900000000, 0.0000000000000000, 0.0032006000000000 ] - [ 0.0004586300000000, -0.0000250100000000, 0.0030204800000000 ] - [ -0.0015263000000000, -0.0001262200000000, -0.0035831100000000 ] - [ -0.0013237300000000, -0.0000750700000000, -0.0033916400000000 ] - [ -0.0013237300000000, 0.0000750700000000, -0.0033916400000000 ] - [ -0.0015263000000000, 0.0001262200000000, -0.0035831100000000 ] - [ -0.0010320000000000, -0.0011721200000000, -0.0020702300000000 ] - [ -0.0007368200000000, 0.0001390900000000, 0.0002887400000000 ] - [ -0.0007368200000000, -0.0001390900000000, 0.0002887400000000 ] - [ -0.0010320000000000, 0.0011721200000000, -0.0020702300000000 ] - [ 0.0150515400000000, 0.0000000000000000, -0.0058325900000000 ] - [ 0.0066819100000000, 0.0074954200000000, -0.0027602000000000 ] - [ 0.0001785300000000, 0.0000000000000000, -0.0001504300000000 ] - [ 0.0066819100000000, -0.0074954200000000, -0.0027602000000000 ] - [ 0.0002993000000000, -0.0000409900000000, 0.0002497900000000 ] - [ 0.0002355800000000, 0.0000419200000000, 0.0000422700000000 ] - [ 0.0002355800000000, -0.0000419200000000, 0.0000422700000000 ] - [ 0.0002993000000000, 0.0000409900000000, 0.0002497900000000 ] - [ 0.0004516300000000, 0.0000000000000000, 0.0033817600000000 ] - [ -0.0000442400000000, -0.0018479800000000, 0.0028581400000000 ] - [ -0.0000750500000000, 0.0000000000000000, 0.0002275800000000 ] - [ -0.0000442400000000, 0.0018479800000000, 0.0028581400000000 ] - [ -0.0012945800000000, -0.0005062900000000, -0.0005791200000000 ] - [ -0.0005006400000000, -0.0003809900000000, -0.0019501300000000 ] - [ -0.0005006400000000, 0.0003809900000000, -0.0019501300000000 ] - [ -0.0012945800000000, 0.0005062900000000, -0.0005791200000000 ] - [ 0.0004867400000000, 0.0000000000000000, 0.0028846600000000 ] - [ 0.0005713100000000, 0.0003819400000000, 0.0026737900000000 ] - [ 0.0004328400000000, 0.0000000000000000, 0.0025962500000000 ] - [ 0.0005713100000000, -0.0003819400000000, 0.0026737900000000 ] - [ 0.0065160900000000, -0.0022586100000000, 0.0036205000000000 ] - [ 0.0004981100000000, 0.0015739900000000, 0.0028824400000000 ] - [ 0.0004981100000000, -0.0015739900000000, 0.0028824400000000 ] - [ 0.0065160900000000, 0.0022586100000000, 0.0036205000000000 ] - [ -0.0024801200000000, 0.0000000000000000, -0.0048316600000000 ] - [ -0.0011097700000000, -0.0006760200000000, -0.0033830200000000 ] - [ -0.0000532300000000, 0.0000000000000000, -0.0028500700000000 ] - [ -0.0011097700000000, 0.0006760200000000, -0.0033830200000000 ] - [ 0.0022017800000000, 0.0000000000000000, 0.0031999700000000 ] - [ 0.0008547500000000, -0.0002151400000000, 0.0037570300000000 ] - [ -0.0004406900000000, 0.0000000000000000, 0.0037018500000000 ] - [ 0.0008547500000000, 0.0002151400000000, 0.0037570300000000 ] - [ 0.0014964700000000, 0.0007136400000000, -0.0036148100000000 ] - [ 0.0011335200000000, -0.0001074200000000, -0.0036781400000000 ] - [ 0.0011335200000000, 0.0001074200000000, -0.0036781400000000 ] - [ 0.0014964700000000, -0.0007136400000000, -0.0036148100000000 ] - [ -0.0103120300000000, 0.0000000000000000, -0.0055911200000000 ] - [ -0.0053277300000000, 0.0007035900000000, -0.0042015600000000 ] - [ -0.0018837600000000, 0.0000000000000000, -0.0037043800000000 ] - [ -0.0053277300000000, -0.0007035900000000, -0.0042015600000000 ] - [ -0.0017336100000000, 0.0023018900000000, 0.0064589000000000 ] - [ 0.0006775800000000, 0.0009802700000000, 0.0041376000000000 ] - [ 0.0006775800000000, -0.0009802700000000, 0.0041376000000000 ] - [ -0.0017336100000000, -0.0023018900000000, 0.0064589000000000 ] - [ 0.0011905900000000, 0.0004182600000000, -0.0030775400000000 ] - [ 0.0023387400000000, 0.0008407500000000, -0.0013888900000000 ] - [ 0.0023387400000000, -0.0008407500000000, -0.0013888900000000 ] - [ 0.0011905900000000, -0.0004182600000000, -0.0030775400000000 ] - [ -0.0040066600000000, 0.0000000000000000, 0.0013582500000000 ] - [ -0.0038020900000000, 0.0001482000000000, 0.0012775800000000 ] - [ -0.0035584500000000, 0.0000000000000000, 0.0012858900000000 ] - [ -0.0038020900000000, -0.0001482000000000, 0.0012775800000000 ] - [ 0.0185247700000000, -0.0021157600000000, 0.0030892100000000 ] - [ 0.0047178500000000, -0.0015895000000000, 0.0008946400000000 ] - [ 0.0047178500000000, 0.0015895000000000, 0.0008946400000000 ] - [ 0.0185247700000000, 0.0021157600000000, 0.0030892100000000 ] - [ 0.0128325900000000, 0.0000000000000000, -0.0022162600000000 ] - [ 0.0002150000000000, -0.0007042200000000, -0.0016441400000000 ] - [ -0.0027161400000000, 0.0000000000000000, -0.0014165900000000 ] - [ 0.0002150000000000, 0.0007042200000000, -0.0016441400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0751530400000000, 0.0000000000000000, 0.0004137100000000 ] - [ 0.0023397800000000, -0.0007745300000000, -0.0004234000000000 ] - [ -0.0018211400000000, 0.0000000000000000, -0.0004806300000000 ] - [ 0.0023397800000000, 0.0007745300000000, -0.0004234000000000 ] - [ 0.0020796100000000, -0.0077301400000000, -0.0090278500000000 ] - [ 0.0030604200000000, -0.0003221300000000, 0.0003304400000000 ] - [ 0.0030604200000000, 0.0003221300000000, 0.0003304400000000 ] - [ 0.0020796100000000, 0.0077301400000000, -0.0090278500000000 ] - [ -0.0040252900000000, 0.0000000000000000, 0.0005889100000000 ] - [ -0.0037452500000000, 0.0002205800000000, 0.0005851500000000 ] - [ -0.0034563300000000, 0.0000000000000000, 0.0005921800000000 ] - [ -0.0037452500000000, -0.0002205800000000, 0.0005851500000000 ] - [ 0.0024343100000000, 0.0001545200000000, -0.0008234000000000 ] - [ 0.0026368800000000, 0.0001649300000000, -0.0006372300000000 ] - [ 0.0026368800000000, -0.0001649300000000, -0.0006372300000000 ] - [ 0.0024343100000000, -0.0001545200000000, -0.0008234000000000 ] - [ 0.0018472400000000, 0.0000000000000000, 0.0038114000000000 ] - [ 0.0001645500000000, -0.0002018600000000, -0.0000804500000000 ] - [ -0.0001858300000000, 0.0000000000000000, 0.0006039000000000 ] - [ 0.0001645500000000, 0.0002018600000000, -0.0000804500000000 ] - [ 0.0048702900000000, -0.0009905400000000, 0.0030881900000000 ] - [ 0.0009304900000000, -0.0001173800000000, -0.0003525700000000 ] - [ 0.0009304900000000, 0.0001173800000000, -0.0003525700000000 ] - [ 0.0048702900000000, 0.0009905400000000, 0.0030881900000000 ] - [ -0.0014082600000000, 0.0000000000000000, 0.0002945900000000 ] - [ -0.0010933100000000, 0.0007367200000000, -0.0000892600000000 ] - [ -0.0005902600000000, 0.0000000000000000, -0.0003980800000000 ] - [ -0.0010933100000000, -0.0007367200000000, -0.0000892600000000 ] - [ -0.0034840100000000, -0.0000991300000000, 0.0004498600000000 ] - [ -0.0004861900000000, 0.0000858300000000, 0.0008710800000000 ] - [ -0.0004861900000000, -0.0000858300000000, 0.0008710800000000 ] - [ -0.0034840100000000, 0.0000991300000000, 0.0004498600000000 ] - [ -0.0100175600000000, 0.0000000000000000, -0.0008432600000000 ] - [ -0.0014243900000000, 0.0022705400000000, -0.0014399800000000 ] - [ 0.0005551800000000, 0.0000000000000000, -0.0032865500000000 ] - [ -0.0014243900000000, -0.0022705400000000, -0.0014399800000000 ] - [ -0.0035983500000000, 0.0003567600000000, 0.0030332600000000 ] - [ -0.0017364800000000, -0.0000516100000000, 0.0032835800000000 ] - [ -0.0017364800000000, 0.0000516100000000, 0.0032835800000000 ] - [ -0.0035983500000000, -0.0003567600000000, 0.0030332600000000 ] - [ 0.0014058800000000, 0.0000000000000000, 0.0038931900000000 ] - [ 0.0012522000000000, -0.0000309200000000, 0.0036080400000000 ] - [ 0.0011611300000000, 0.0000000000000000, 0.0034313600000000 ] - [ 0.0012522000000000, 0.0000309200000000, 0.0036080400000000 ] - [ -0.0001853800000000, 0.0001209400000000, -0.0030531900000000 ] - [ -0.0003927800000000, 0.0000708800000000, -0.0032420300000000 ] - [ -0.0003927800000000, -0.0000708800000000, -0.0032420300000000 ] - [ -0.0001853800000000, -0.0001209400000000, -0.0030531900000000 ] - [ 0.0009730500000000, 0.0011361800000000, 0.0023646700000000 ] - [ 0.0006423100000000, -0.0001425500000000, 0.0000025600000000 ] - [ 0.0006423100000000, 0.0001425500000000, 0.0000025600000000 ] - [ 0.0009730500000000, -0.0011361800000000, 0.0023646700000000 ] - [ -0.0147789900000000, 0.0000000000000000, 0.0054487400000000 ] - [ -0.0065505000000000, -0.0074678900000000, 0.0024624400000000 ] - [ -0.0000845500000000, 0.0000000000000000, -0.0001360700000000 ] - [ -0.0065505000000000, 0.0074678900000000, 0.0024624400000000 ] - [ -0.0004046900000000, 0.0000368700000000, -0.0005403700000000 ] - [ -0.0003348900000000, -0.0000450500000000, -0.0003334700000000 ] - [ -0.0003348900000000, 0.0000450500000000, -0.0003334700000000 ] - [ -0.0004046900000000, -0.0000368700000000, -0.0005403700000000 ] - [ -0.0003427300000000, 0.0000000000000000, -0.0031063500000000 ] - [ 0.0001470300000000, 0.0018583300000000, -0.0025938200000000 ] - [ 0.0001752500000000, 0.0000000000000000, 0.0000585100000000 ] - [ 0.0001470300000000, -0.0018583300000000, -0.0025938200000000 ] - [ 0.0008578600000000, 0.0004988500000000, -0.0047640800000000 ] - [ 0.0000537100000000, 0.0003781200000000, -0.0034050900000000 ] - [ 0.0000537100000000, -0.0003781200000000, -0.0034050900000000 ] - [ 0.0008578600000000, -0.0004988500000000, -0.0047640800000000 ] - [ -0.0000601600000000, 0.0000000000000000, 0.0024927900000000 ] - [ -0.0001268000000000, -0.0003772500000000, 0.0026932900000000 ] - [ 0.0000156200000000, 0.0000000000000000, 0.0027669800000000 ] - [ -0.0001268000000000, 0.0003772500000000, 0.0026932900000000 ] - [ -0.0072645600000000, 0.0025677300000000, 0.0016013800000000 ] - [ -0.0009553400000000, -0.0015874500000000, 0.0024809200000000 ] - [ -0.0009553400000000, 0.0015874500000000, 0.0024809200000000 ] - [ -0.0072645600000000, -0.0025677300000000, 0.0016013800000000 ] - [ 0.0029504500000000, 0.0000000000000000, -0.0005518900000000 ] - [ 0.0015689100000000, 0.0006798100000000, -0.0019874500000000 ] - [ 0.0005065200000000, 0.0000000000000000, -0.0025175300000000 ] - [ 0.0015689100000000, -0.0006798100000000, -0.0019874500000000 ] - [ -0.0042394000000000, 0.0000000000000000, 0.0039873700000000 ] - [ -0.0028878600000000, 0.0002298500000000, 0.0034556600000000 ] - [ -0.0015809600000000, 0.0000000000000000, 0.0035153900000000 ] - [ -0.0028878600000000, -0.0002298500000000, 0.0034556600000000 ] - [ 0.0005325100000000, -0.0006870700000000, -0.0035782700000000 ] - [ 0.0008867000000000, 0.0001099200000000, -0.0035316400000000 ] - [ 0.0008867000000000, -0.0001099200000000, -0.0035316400000000 ] - [ 0.0005325100000000, 0.0006870700000000, -0.0035782700000000 ] - [ 0.0082897300000000, 0.0000000000000000, -0.0016282500000000 ] - [ 0.0033160200000000, -0.0007121200000000, -0.0030139600000000 ] - [ -0.0001319600000000, 0.0000000000000000, -0.0035068600000000 ] - [ 0.0033160200000000, 0.0007121200000000, -0.0030139600000000 ] - [ 0.0037441700000000, -0.0023167700000000, 0.0007182400000000 ] - [ 0.0013400200000000, -0.0009836200000000, 0.0030624400000000 ] - [ 0.0013400200000000, 0.0009836200000000, 0.0030624400000000 ] - [ 0.0037441700000000, 0.0023167700000000, 0.0007182400000000 ] - [ 0.0051522700000000, -0.0004184200000000, 0.0006025200000000 ] - [ 0.0040044400000000, -0.0008476700000000, -0.0010973400000000 ] - [ 0.0040044400000000, 0.0008476700000000, -0.0010973400000000 ] - [ 0.0051522700000000, 0.0004184200000000, 0.0006025200000000 ] - [ -0.0023272200000000, 0.0000000000000000, 0.0011425700000000 ] - [ -0.0025339700000000, -0.0001480600000000, 0.0012187200000000 ] - [ -0.0027783500000000, 0.0000000000000000, 0.0012075800000000 ] - [ -0.0025339700000000, 0.0001480600000000, 0.0012187200000000 ] - [ -0.0116134000000000, 0.0028537600000000, -0.0008235700000000 ] - [ 0.0016266000000000, 0.0015864800000000, 0.0015963600000000 ] - [ 0.0016266000000000, -0.0015864800000000, 0.0015963600000000 ] - [ -0.0116134000000000, -0.0028537600000000, -0.0008235700000000 ] - [ -0.0190822000000000, 0.0000000000000000, -0.0003434500000000 ] - [ -0.0065579900000000, 0.0007289100000000, -0.0008542800000000 ] - [ -0.0036248900000000, 0.0000000000000000, -0.0010824400000000 ] - [ -0.0065579900000000, -0.0007289100000000, -0.0008542800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0035312100000000, -0.0849000400000000, -0.0001342600000000 ] - [ -0.0035684900000000, 0.0081884000000000, 0.0002328200000000 ] - [ -0.0027927700000000, 0.0032738900000000, -0.0005526400000000 ] - [ -0.0020275800000000, 0.0081105400000000, -0.0013367400000000 ] - [ 0.0105509800000000, 0.0038365800000000, 0.0130696000000000 ] - [ 0.0031115900000000, 0.0022440600000000, 0.0015153100000000 ] - [ 0.0024734500000000, 0.0022471800000000, -0.0003968000000000 ] - [ -0.0049222400000000, 0.0038854600000000, -0.0118544800000000 ] - [ -0.0027916000000000, -0.0017243800000000, 0.0005522400000000 ] - [ -0.0025710300000000, 0.0001406500000000, 0.0001364500000000 ] - [ -0.0027903400000000, 0.0014568600000000, 0.0005518400000000 ] - [ -0.0030115700000000, 0.0001441500000000, 0.0009683200000000 ] - [ 0.0026378100000000, -0.0007038100000000, -0.0008422700000000 ] - [ 0.0026272300000000, 0.0007019100000000, -0.0007793700000000 ] - [ 0.0029586900000000, 0.0007048100000000, -0.0003319800000000 ] - [ 0.0029492200000000, -0.0006996600000000, -0.0002712900000000 ] - [ -0.0003350200000000, -0.0011293900000000, 0.0006261300000000 ] - [ -0.0000127700000000, 0.0004859700000000, 0.0024435600000000 ] - [ -0.0002959200000000, 0.0012057300000000, 0.0006845600000000 ] - [ -0.0005772600000000, 0.0004958300000000, -0.0010728500000000 ] - [ 0.0006700800000000, 0.0012206200000000, -0.0109598400000000 ] - [ 0.0001032800000000, 0.0018269300000000, -0.0017220700000000 ] - [ 0.0004844800000000, 0.0018271400000000, 0.0003471600000000 ] - [ -0.0000862200000000, 0.0012507500000000, 0.0095558600000000 ] - [ -0.0002930200000000, -0.0013496700000000, -0.0006840000000000 ] - [ -0.0001173200000000, 0.0000155900000000, -0.0003334800000000 ] - [ -0.0002948600000000, 0.0013003000000000, -0.0006825200000000 ] - [ -0.0004708700000000, 0.0000230700000000, -0.0010343900000000 ] - [ -0.0023139500000000, -0.0016495800000000, 0.0000836200000000 ] - [ 0.0004072400000000, 0.0014042200000000, 0.0004253400000000 ] - [ 0.0001853700000000, 0.0014054000000000, 0.0009393800000000 ] - [ 0.0028892600000000, -0.0016429300000000, 0.0012814700000000 ] - [ 0.0008730700000000, -0.0047733000000000, -0.0033121900000000 ] - [ -0.0004085000000000, 0.0014927800000000, -0.0011491100000000 ] - [ 0.0008566600000000, 0.0017650400000000, -0.0033143200000000 ] - [ 0.0021216300000000, 0.0014986500000000, -0.0054756900000000 ] - [ -0.0002586900000000, -0.0016283700000000, 0.0036275000000000 ] - [ -0.0006162000000000, 0.0016270600000000, 0.0035605300000000 ] - [ -0.0010948100000000, 0.0016290400000000, 0.0030772900000000 ] - [ -0.0014461200000000, -0.0016213300000000, 0.0030115100000000 ] - [ 0.0008539500000000, -0.0018729000000000, 0.0033103700000000 ] - [ 0.0012545400000000, 0.0002913900000000, 0.0024776700000000 ] - [ 0.0008553000000000, 0.0014659800000000, 0.0033142700000000 ] - [ 0.0004549900000000, 0.0002988100000000, 0.0041473000000000 ] - [ -0.0011064300000000, -0.0013202300000000, -0.0038409200000000 ] - [ -0.0008625100000000, 0.0013986400000000, -0.0037865800000000 ] - [ -0.0008522300000000, 0.0014033000000000, -0.0028487700000000 ] - [ -0.0006058600000000, -0.0013150700000000, -0.0027999600000000 ] - [ -0.0009200500000000, -0.0017136200000000, 0.0029088100000000 ] - [ -0.0004445500000000, 0.0017751000000000, 0.0007186100000000 ] - [ 0.0003437100000000, 0.0017812200000000, -0.0004241100000000 ] - [ 0.0008437800000000, -0.0016640200000000, -0.0026149900000000 ] - [ 0.0000227500000000, -0.0096620700000000, -0.0001379300000000 ] - [ 0.0071187500000000, 0.0101797400000000, -0.0035789300000000 ] - [ 0.0000532900000000, 0.0036157800000000, -0.0001462100000000 ] - [ -0.0069733000000000, 0.0100978900000000, 0.0032646600000000 ] - [ 0.0002759800000000, -0.0007889100000000, 0.0000218500000000 ] - [ 0.0001869300000000, 0.0008003900000000, 0.0000730400000000 ] - [ -0.0002872100000000, 0.0008043600000000, -0.0003653100000000 ] - [ -0.0003811300000000, -0.0007835000000000, -0.0003128600000000 ] - [ 0.0000539300000000, -0.0033797000000000, 0.0001450000000000 ] - [ -0.0007624600000000, 0.0013197700000000, -0.0019882300000000 ] - [ 0.0000500100000000, 0.0015337400000000, 0.0001428800000000 ] - [ 0.0008633900000000, 0.0013202900000000, 0.0022752200000000 ] - [ -0.0014122700000000, 0.0014748300000000, -0.0010867600000000 ] - [ -0.0004629800000000, -0.0014821700000000, -0.0016998300000000 ] - [ 0.0000109200000000, -0.0014792300000000, -0.0036471500000000 ] - [ 0.0009619000000000, 0.0014687000000000, -0.0042602500000000 ] - [ 0.0002153000000000, 0.0013015800000000, 0.0026890200000000 ] - [ 0.0005440700000000, -0.0001481700000000, 0.0023976500000000 ] - [ 0.0002259400000000, -0.0009922500000000, 0.0026797300000000 ] - [ -0.0000959300000000, -0.0001542600000000, 0.0029664800000000 ] - [ -0.0002875400000000, 0.0083533400000000, 0.0009349400000000 ] - [ 0.0006655500000000, -0.0028943800000000, 0.0030213400000000 ] - [ -0.0011079600000000, -0.0028885300000000, 0.0023426300000000 ] - [ -0.0004045300000000, 0.0081473800000000, 0.0042979100000000 ] - [ 0.0002336500000000, 0.0034214200000000, -0.0026808600000000 ] - [ -0.0012377600000000, -0.0007440900000000, -0.0038431400000000 ] - [ 0.0002254400000000, -0.0015813400000000, -0.0026827200000000 ] - [ 0.0016903500000000, -0.0007497800000000, -0.0015247600000000 ] - [ -0.0010107900000000, 0.0072531600000000, 0.0035919200000000 ] - [ -0.0007419300000000, -0.0022341500000000, 0.0065111400000000 ] - [ -0.0010102100000000, -0.0027267400000000, 0.0036094000000000 ] - [ -0.0012797100000000, -0.0022400600000000, 0.0007099000000000 ] - [ 0.0008290300000000, 0.0016769500000000, -0.0039658400000000 ] - [ 0.0008594600000000, -0.0016183700000000, -0.0037073800000000 ] - [ 0.0011613100000000, -0.0016217000000000, -0.0035001900000000 ] - [ 0.0011997700000000, 0.0016473400000000, -0.0032248800000000 ] - [ -0.0010116000000000, 0.0044002500000000, -0.0036097600000000 ] - [ -0.0027208100000000, -0.0006305700000000, -0.0045435700000000 ] - [ -0.0010126700000000, -0.0029927300000000, -0.0036058900000000 ] - [ 0.0006876900000000, -0.0006378900000000, -0.0026741100000000 ] - [ 0.0023083000000000, 0.0020442600000000, 0.0025475400000000 ] - [ 0.0012381100000000, -0.0020721000000000, 0.0028292900000000 ] - [ 0.0007799000000000, -0.0020764700000000, 0.0043708700000000 ] - [ -0.0003045400000000, 0.0020300500000000, 0.0046566800000000 ] - [ 0.0037951700000000, 0.0017720700000000, 0.0008983000000000 ] - [ 0.0035698000000000, -0.0017582300000000, -0.0005046400000000 ] - [ 0.0027724300000000, -0.0017573100000000, -0.0019759000000000 ] - [ 0.0025464000000000, 0.0017684300000000, -0.0033765000000000 ] - [ -0.0031697900000000, 0.0013297400000000, 0.0012487900000000 ] - [ -0.0033056700000000, 0.0000009800000000, 0.0011228900000000 ] - [ -0.0031712200000000, -0.0013236200000000, 0.0012444300000000 ] - [ -0.0030361400000000, -0.0000022300000000, 0.0013696900000000 ] - [ 0.0055317000000000, 0.0134521400000000, 0.0048700100000000 ] - [ 0.0029965300000000, -0.0065467800000000, 0.0012840200000000 ] - [ 0.0033413700000000, -0.0065218400000000, 0.0012036700000000 ] - [ 0.0017398600000000, 0.0125296400000000, -0.0026539200000000 ] - [ -0.0031411600000000, 0.0182122000000000, -0.0012576500000000 ] - [ -0.0017513200000000, -0.0042061000000000, -0.0061718500000000 ] - [ -0.0031696600000000, -0.0031494900000000, -0.0012503100000000 ] - [ -0.0045910300000000, -0.0042264200000000, 0.0036445500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0033278700000000, 0.0000000000000000, -0.1069770900000000 ] - [ -0.0029113800000000, -0.0008072900000000, -0.0038570200000000 ] - [ -0.0028621100000000, 0.0000000000000000, -0.0012777900000000 ] - [ -0.0029113800000000, 0.0008072900000000, -0.0038570200000000 ] - [ 0.0124483900000000, 0.0125116100000000, 0.0015999700000000 ] - [ 0.0030179500000000, 0.0009581500000000, -0.0003836100000000 ] - [ 0.0030179500000000, -0.0009581500000000, -0.0003836100000000 ] - [ 0.0124483900000000, -0.0125116100000000, 0.0015999700000000 ] - [ -0.0027550300000000, 0.0000000000000000, 0.0018534200000000 ] - [ -0.0027594700000000, -0.0004157600000000, 0.0013959800000000 ] - [ -0.0027525700000000, 0.0000000000000000, 0.0009873900000000 ] - [ -0.0027594700000000, 0.0004157600000000, 0.0013959800000000 ] - [ 0.0025237600000000, 0.0002885100000000, 0.0007565300000000 ] - [ 0.0027108100000000, 0.0002258600000000, 0.0000448000000000 ] - [ 0.0027108100000000, -0.0002258600000000, 0.0000448000000000 ] - [ 0.0025237600000000, -0.0002885100000000, 0.0007565300000000 ] - [ 0.0093224400000000, 0.0000000000000000, 0.0166930100000000 ] - [ -0.0002350600000000, 0.0013715600000000, 0.0018725900000000 ] - [ -0.0002956600000000, 0.0000000000000000, 0.0009927700000000 ] - [ -0.0002350600000000, -0.0013715600000000, 0.0018725900000000 ] - [ -0.0024096500000000, -0.0077439100000000, 0.0079374100000000 ] - [ 0.0002165500000000, -0.0006578700000000, -0.0008336300000000 ] - [ 0.0002165500000000, 0.0006578700000000, -0.0008336300000000 ] - [ -0.0024096500000000, 0.0077439100000000, 0.0079374100000000 ] - [ -0.0005458600000000, 0.0000000000000000, -0.0004025100000000 ] - [ -0.0003403500000000, 0.0005257600000000, -0.0006050400000000 ] - [ -0.0002236700000000, 0.0000000000000000, -0.0007866500000000 ] - [ -0.0003403500000000, -0.0005257600000000, -0.0006050400000000 ] - [ 0.0014466000000000, 0.0000238500000000, 0.0005497200000000 ] - [ 0.0003263200000000, -0.0002364600000000, 0.0005275200000000 ] - [ 0.0003263200000000, 0.0002364600000000, 0.0005275200000000 ] - [ 0.0014466000000000, -0.0000238500000000, 0.0005497200000000 ] - [ -0.0012412200000000, 0.0000000000000000, -0.0068492900000000 ] - [ 0.0014539000000000, -0.0005436500000000, -0.0061218700000000 ] - [ 0.0009456700000000, 0.0000000000000000, -0.0038881800000000 ] - [ 0.0014539000000000, 0.0005436500000000, -0.0061218700000000 ] - [ -0.0007090500000000, 0.0002645800000000, 0.0013145300000000 ] - [ -0.0006187000000000, 0.0000540200000000, 0.0024180500000000 ] - [ -0.0006187000000000, -0.0000540200000000, 0.0024180500000000 ] - [ -0.0007090500000000, -0.0002645800000000, 0.0013145300000000 ] - [ 0.0005796200000000, 0.0000000000000000, 0.0067717800000000 ] - [ 0.0006101900000000, 0.0002230900000000, 0.0054138400000000 ] - [ 0.0008714100000000, 0.0000000000000000, 0.0040092600000000 ] - [ 0.0006101900000000, -0.0002230900000000, 0.0054138400000000 ] - [ -0.0008747700000000, -0.0000332400000000, -0.0002931900000000 ] - [ -0.0007792300000000, -0.0004585700000000, -0.0020027800000000 ] - [ -0.0007792300000000, 0.0004585700000000, -0.0020027800000000 ] - [ -0.0008747700000000, 0.0000332400000000, -0.0002931900000000 ] - [ -0.0058310200000000, 0.0069671700000000, 0.0024450900000000 ] - [ -0.0006746700000000, 0.0010396400000000, 0.0001349900000000 ] - [ -0.0006746700000000, -0.0010396400000000, 0.0001349900000000 ] - [ -0.0058310200000000, -0.0069671700000000, 0.0024450900000000 ] - [ -0.0062215400000000, 0.0000000000000000, -0.0013503800000000 ] - [ -0.0020191200000000, -0.0030130300000000, 0.0005979600000000 ] - [ -0.0000042600000000, 0.0000000000000000, -0.0004216400000000 ] - [ -0.0020191200000000, 0.0030130300000000, 0.0005979600000000 ] - [ 0.0007426200000000, 0.0004753700000000, 0.0008530100000000 ] - [ -0.0000221600000000, 0.0002878400000000, 0.0003591800000000 ] - [ -0.0000221600000000, -0.0002878400000000, 0.0003591800000000 ] - [ 0.0007426200000000, -0.0004753700000000, 0.0008530100000000 ] - [ 0.0019724100000000, 0.0000000000000000, 0.0025939500000000 ] - [ 0.0006346600000000, -0.0008949700000000, 0.0011935600000000 ] - [ 0.0000590300000000, 0.0000000000000000, 0.0002833200000000 ] - [ 0.0006346600000000, 0.0008949700000000, 0.0011935600000000 ] - [ 0.0010594100000000, 0.0003437400000000, -0.0042277400000000 ] - [ -0.0001536500000000, 0.0003977300000000, -0.0030912000000000 ] - [ -0.0001536500000000, -0.0003977300000000, -0.0030912000000000 ] - [ 0.0010594100000000, -0.0003437400000000, -0.0042277400000000 ] - [ 0.0024151500000000, 0.0000000000000000, -0.0013811900000000 ] - [ 0.0004565700000000, -0.0008836000000000, 0.0011429700000000 ] - [ 0.0001833400000000, 0.0000000000000000, 0.0022231900000000 ] - [ 0.0004565700000000, 0.0008836000000000, 0.0011429700000000 ] - [ 0.0000130400000000, -0.0021101900000000, 0.0096984300000000 ] - [ -0.0002163400000000, 0.0009041300000000, 0.0031720100000000 ] - [ -0.0002163400000000, -0.0009041300000000, 0.0031720100000000 ] - [ 0.0000130400000000, 0.0021101900000000, 0.0096984300000000 ] - [ -0.0036726400000000, 0.0000000000000000, -0.0023147700000000 ] - [ -0.0011584600000000, -0.0012476400000000, -0.0025243200000000 ] - [ 0.0000064300000000, 0.0000000000000000, -0.0025389200000000 ] - [ -0.0011584600000000, 0.0012476400000000, -0.0025243200000000 ] - [ -0.0013010000000000, 0.0000000000000000, -0.0063932800000000 ] - [ -0.0013696300000000, 0.0028947900000000, 0.0005600100000000 ] - [ -0.0009221300000000, 0.0000000000000000, 0.0030936200000000 ] - [ -0.0013696300000000, -0.0028947900000000, 0.0005600100000000 ] - [ 0.0002218700000000, -0.0032873600000000, -0.0083435900000000 ] - [ 0.0010910600000000, -0.0005674900000000, -0.0047825900000000 ] - [ 0.0010910600000000, 0.0005674900000000, -0.0047825900000000 ] - [ 0.0002218700000000, 0.0032873600000000, -0.0083435900000000 ] - [ 0.0003036300000000, 0.0000000000000000, -0.0007261000000000 ] - [ -0.0009091600000000, 0.0003293700000000, -0.0021156400000000 ] - [ -0.0009828500000000, 0.0000000000000000, -0.0029919900000000 ] - [ -0.0009091600000000, -0.0003293700000000, -0.0021156400000000 ] - [ 0.0038998000000000, -0.0011001500000000, 0.0056987100000000 ] - [ 0.0012372300000000, -0.0001640600000000, 0.0045105800000000 ] - [ 0.0012372300000000, 0.0001640600000000, 0.0045105800000000 ] - [ 0.0038998000000000, 0.0011001500000000, 0.0056987100000000 ] - [ 0.0022499400000000, 0.0007163100000000, -0.0033089700000000 ] - [ 0.0028823600000000, 0.0005241800000000, -0.0018840900000000 ] - [ 0.0028823600000000, -0.0005241800000000, -0.0018840900000000 ] - [ 0.0022499400000000, -0.0007163100000000, -0.0033089700000000 ] - [ -0.0034661700000000, 0.0000000000000000, -0.0007271900000000 ] - [ -0.0033418700000000, -0.0004623300000000, 0.0000207600000000 ] - [ -0.0032930900000000, 0.0000000000000000, 0.0007421400000000 ] - [ -0.0033418700000000, 0.0004623300000000, 0.0000207600000000 ] - [ 0.0027854100000000, 0.0023636700000000, 0.0169890800000000 ] - [ 0.0029083400000000, 0.0007748900000000, 0.0026768800000000 ] - [ 0.0029083400000000, -0.0007748900000000, 0.0026768800000000 ] - [ 0.0027854100000000, -0.0023636700000000, 0.0169890800000000 ] - [ -0.0099991900000000, 0.0000000000000000, 0.0404266700000000 ] - [ -0.0024338600000000, -0.0059518400000000, 0.0000435700000000 ] - [ -0.0031306600000000, 0.0000000000000000, -0.0007485500000000 ] - [ -0.0024338600000000, 0.0059518400000000, 0.0000435700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0021790300000000, 0.0000000000000000, 0.1023446600000000 ] - [ -0.0026611100000000, 0.0007620900000000, 0.0027321900000000 ] - [ -0.0027157900000000, 0.0000000000000000, 0.0001670200000000 ] - [ -0.0026611100000000, -0.0007620900000000, 0.0027321900000000 ] - [ -0.0067730600000000, -0.0124123200000000, -0.0005634300000000 ] - [ 0.0025677600000000, -0.0009540100000000, 0.0014745200000000 ] - [ 0.0025677600000000, 0.0009540100000000, 0.0014745200000000 ] - [ -0.0067730600000000, 0.0124123200000000, -0.0005634300000000 ] - [ -0.0028287200000000, 0.0000000000000000, -0.0007381600000000 ] - [ -0.0028238500000000, 0.0004163800000000, -0.0002837900000000 ] - [ -0.0028304200000000, 0.0000000000000000, 0.0001202900000000 ] - [ -0.0028238500000000, -0.0004163800000000, -0.0002837900000000 ] - [ 0.0030530800000000, -0.0002833200000000, -0.0018510800000000 ] - [ 0.0028713300000000, -0.0002225100000000, -0.0011430100000000 ] - [ 0.0028713300000000, 0.0002225100000000, -0.0011430100000000 ] - [ 0.0030530800000000, 0.0002833200000000, -0.0018510800000000 ] - [ -0.0097469300000000, 0.0000000000000000, -0.0150962400000000 ] - [ -0.0003529500000000, -0.0013566200000000, -0.0005093800000000 ] - [ -0.0002953200000000, 0.0000000000000000, 0.0003708200000000 ] - [ -0.0003529500000000, 0.0013566200000000, -0.0005093800000000 ] - [ 0.0030392500000000, 0.0078370400000000, -0.0093495300000000 ] - [ 0.0003764000000000, 0.0006588700000000, -0.0005207300000000 ] - [ 0.0003764000000000, -0.0006588700000000, -0.0005207300000000 ] - [ 0.0030392500000000, -0.0078370400000000, -0.0093495300000000 ] - [ -0.0000514600000000, 0.0000000000000000, -0.0009682000000000 ] - [ -0.0002534400000000, -0.0005222800000000, -0.0007648500000000 ] - [ -0.0003671800000000, 0.0000000000000000, -0.0005819600000000 ] - [ -0.0002534400000000, 0.0005222800000000, -0.0007648500000000 ] - [ -0.0008495600000000, -0.0000229900000000, 0.0008256600000000 ] - [ 0.0002613100000000, 0.0002333000000000, 0.0008427600000000 ] - [ 0.0002613100000000, -0.0002333000000000, 0.0008427600000000 ] - [ -0.0008495600000000, 0.0000229900000000, 0.0008256600000000 ] - [ 0.0029719300000000, 0.0000000000000000, 0.0001772300000000 ] - [ 0.0002501000000000, 0.0005463600000000, -0.0005260300000000 ] - [ 0.0007640500000000, 0.0000000000000000, -0.0027520500000000 ] - [ 0.0002501000000000, -0.0005463600000000, -0.0005260300000000 ] - [ -0.0010039900000000, -0.0002639800000000, 0.0052981900000000 ] - [ -0.0010931000000000, -0.0000564300000000, 0.0042065800000000 ] - [ -0.0010931000000000, 0.0000564300000000, 0.0042065800000000 ] - [ -0.0010039900000000, 0.0002639800000000, 0.0052981900000000 ] - [ 0.0011393500000000, 0.0000000000000000, -0.0001118000000000 ] - [ 0.0011042600000000, -0.0002118800000000, 0.0012336200000000 ] - [ 0.0008407800000000, 0.0000000000000000, 0.0026316400000000 ] - [ 0.0011042600000000, 0.0002118800000000, 0.0012336200000000 ] - [ -0.0008387400000000, 0.0000413900000000, -0.0063225900000000 ] - [ -0.0009303600000000, 0.0004636800000000, -0.0046246000000000 ] - [ -0.0009303600000000, -0.0004636800000000, -0.0046246000000000 ] - [ -0.0008387400000000, -0.0000413900000000, -0.0063225900000000 ] - [ 0.0056532400000000, -0.0068611000000000, -0.0021524700000000 ] - [ 0.0005738100000000, -0.0010319600000000, 0.0001482000000000 ] - [ 0.0005738100000000, 0.0010319600000000, 0.0001482000000000 ] - [ 0.0056532400000000, 0.0068611000000000, -0.0021524700000000 ] - [ 0.0062856500000000, 0.0000000000000000, 0.0011132700000000 ] - [ 0.0020584600000000, 0.0029367700000000, -0.0008714300000000 ] - [ 0.0001002300000000, 0.0000000000000000, 0.0001379300000000 ] - [ 0.0020584600000000, -0.0029367700000000, -0.0008714300000000 ] - [ -0.0008305900000000, -0.0004696100000000, -0.0011395200000000 ] - [ -0.0000770300000000, -0.0002859200000000, -0.0006482500000000 ] - [ -0.0000770300000000, 0.0002859200000000, -0.0006482500000000 ] - [ -0.0008305900000000, 0.0004696100000000, -0.0011395200000000 ] - [ -0.0018893000000000, 0.0000000000000000, -0.0022982200000000 ] - [ -0.0005393300000000, 0.0008892900000000, -0.0008851800000000 ] - [ 0.0000400800000000, 0.0000000000000000, 0.0000088800000000 ] - [ -0.0005393300000000, -0.0008892900000000, -0.0008851800000000 ] - [ -0.0015176800000000, -0.0003442400000000, -0.0011493700000000 ] - [ -0.0003002000000000, -0.0003985600000000, -0.0022731700000000 ] - [ -0.0003002000000000, 0.0003985600000000, -0.0022731700000000 ] - [ -0.0015176800000000, 0.0003442400000000, -0.0011493700000000 ] - [ -0.0019248300000000, 0.0000000000000000, 0.0066830000000000 ] - [ -0.0000016500000000, 0.0008698600000000, 0.0042042200000000 ] - [ 0.0002689900000000, 0.0000000000000000, 0.0031333900000000 ] - [ -0.0000016500000000, -0.0008698600000000, 0.0042042200000000 ] - [ -0.0005480400000000, 0.0021793900000000, -0.0043641700000000 ] - [ -0.0002384300000000, -0.0008986500000000, 0.0021853400000000 ] - [ -0.0002384300000000, 0.0008986500000000, 0.0021853400000000 ] - [ -0.0005480400000000, -0.0021793900000000, -0.0043641700000000 ] - [ 0.0040993900000000, 0.0000000000000000, -0.0030127800000000 ] - [ 0.0016044800000000, 0.0012421400000000, -0.0028246000000000 ] - [ 0.0004433100000000, 0.0000000000000000, -0.0028146600000000 ] - [ 0.0016044800000000, -0.0012421400000000, -0.0028246000000000 ] - [ -0.0007198300000000, 0.0000000000000000, 0.0136322900000000 ] - [ -0.0006473100000000, -0.0029055600000000, 0.0066341000000000 ] - [ -0.0010999100000000, 0.0000000000000000, 0.0041077500000000 ] - [ -0.0006473100000000, 0.0029055600000000, 0.0066341000000000 ] - [ 0.0017829900000000, 0.0032406500000000, 0.0011008900000000 ] - [ 0.0009276300000000, 0.0005561800000000, -0.0024288200000000 ] - [ 0.0009276300000000, -0.0005561800000000, -0.0024288200000000 ] - [ 0.0017829900000000, -0.0032406500000000, 0.0011008900000000 ] - [ -0.0023104300000000, 0.0000000000000000, -0.0064684000000000 ] - [ -0.0010948400000000, -0.0003252900000000, -0.0050777000000000 ] - [ -0.0010339700000000, 0.0000000000000000, -0.0042104500000000 ] - [ -0.0010948400000000, 0.0003252900000000, -0.0050777000000000 ] - [ -0.0018406700000000, 0.0011024800000000, 0.0015438400000000 ] - [ 0.0007896300000000, 0.0001597900000000, 0.0027049500000000 ] - [ 0.0007896300000000, -0.0001597900000000, 0.0027049500000000 ] - [ -0.0018406700000000, -0.0011024800000000, 0.0015438400000000 ] - [ 0.0040896400000000, -0.0007232700000000, 0.0007915300000000 ] - [ 0.0034558800000000, -0.0005252600000000, -0.0006196100000000 ] - [ 0.0034558800000000, 0.0005252600000000, -0.0006196100000000 ] - [ 0.0040896400000000, 0.0007232700000000, 0.0007915300000000 ] - [ -0.0028728700000000, 0.0000000000000000, 0.0032149800000000 ] - [ -0.0029957500000000, 0.0004527400000000, 0.0024691100000000 ] - [ -0.0030433200000000, 0.0000000000000000, 0.0017507000000000 ] - [ -0.0029957500000000, -0.0004527400000000, 0.0024691100000000 ] - [ 0.0036414000000000, -0.0022146800000000, -0.0144834400000000 ] - [ 0.0034229300000000, -0.0007539900000000, -0.0001754000000000 ] - [ 0.0034229300000000, 0.0007539900000000, -0.0001754000000000 ] - [ 0.0036414000000000, 0.0022146800000000, -0.0144834400000000 ] - [ 0.0033818600000000, 0.0000000000000000, -0.0394924400000000 ] - [ -0.0039206600000000, 0.0059122300000000, -0.0024989100000000 ] - [ -0.0032087900000000, 0.0000000000000000, -0.0017377400000000 ] - [ -0.0039206600000000, -0.0059122300000000, -0.0024989100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0049847700000000, 0.0000000000000000, 0.0089677600000000 ] - [ -0.0032531900000000, -0.0002826800000000, -0.0004960900000000 ] - [ -0.0029036200000000, 0.0000000000000000, -0.0005555300000000 ] - [ -0.0032531900000000, 0.0002826800000000, -0.0004960900000000 ] - [ -0.0018018600000000, 0.0003702300000000, -0.0021520200000000 ] - [ 0.0021603700000000, -0.0001913400000000, 0.0004751000000000 ] - [ 0.0021603700000000, 0.0001913400000000, 0.0004751000000000 ] - [ -0.0018018600000000, -0.0003702300000000, -0.0021520200000000 ] - [ -0.0016871000000000, 0.0000000000000000, 0.0008085500000000 ] - [ -0.0020011900000000, -0.0001747500000000, 0.0006021000000000 ] - [ -0.0025030000000000, 0.0000000000000000, 0.0004835800000000 ] - [ -0.0020011900000000, 0.0001747500000000, 0.0006021000000000 ] - [ 0.0065627600000000, -0.0025814400000000, -0.0016936600000000 ] - [ 0.0035784100000000, 0.0001139100000000, -0.0005863500000000 ] - [ 0.0035784100000000, -0.0001139100000000, -0.0005863500000000 ] - [ 0.0065627600000000, 0.0025814400000000, -0.0016936600000000 ] - [ -0.0533375500000000, 0.0000000000000000, -0.0321521600000000 ] - [ -0.0027026100000000, 0.0010127900000000, -0.0010386700000000 ] - [ -0.0005831500000000, 0.0000000000000000, 0.0003266300000000 ] - [ -0.0027026100000000, -0.0010127900000000, -0.0010386700000000 ] - [ -0.0005627700000000, -0.0004321900000000, -0.0002488500000000 ] - [ -0.0000236100000000, -0.0002311400000000, -0.0006734000000000 ] - [ -0.0000236100000000, 0.0002311400000000, -0.0006734000000000 ] - [ -0.0005627700000000, 0.0004321900000000, -0.0002488500000000 ] - [ 0.0040860600000000, 0.0000000000000000, 0.0001772900000000 ] - [ 0.0008323600000000, -0.0002838000000000, -0.0010264900000000 ] - [ -0.0000836100000000, 0.0000000000000000, -0.0008500200000000 ] - [ 0.0008323600000000, 0.0002838000000000, -0.0010264900000000 ] - [ 0.0009514800000000, 0.0000082100000000, 0.0005092800000000 ] - [ 0.0005649100000000, 0.0000757100000000, 0.0006859300000000 ] - [ 0.0005649100000000, -0.0000757100000000, 0.0006859300000000 ] - [ 0.0009514800000000, -0.0000082100000000, 0.0005092800000000 ] - [ 0.0022749700000000, 0.0000000000000000, -0.0027326600000000 ] - [ 0.0017183600000000, -0.0005089900000000, -0.0029589200000000 ] - [ 0.0010509300000000, 0.0000000000000000, -0.0032655300000000 ] - [ 0.0017183600000000, 0.0005089900000000, -0.0029589200000000 ] - [ 0.0013812000000000, 0.0019869000000000, 0.0020585300000000 ] - [ -0.0005224900000000, 0.0001551300000000, 0.0032203200000000 ] - [ -0.0005224900000000, -0.0001551300000000, 0.0032203200000000 ] - [ 0.0013812000000000, -0.0019869000000000, 0.0020585300000000 ] - [ -0.0008697000000000, 0.0000000000000000, 0.0102648900000000 ] - [ 0.0011625900000000, 0.0037818500000000, 0.0069143400000000 ] - [ 0.0006063300000000, 0.0000000000000000, 0.0033668700000000 ] - [ 0.0011625900000000, -0.0037818500000000, 0.0069143400000000 ] - [ -0.0039629300000000, -0.0034278100000000, -0.0068652600000000 ] - [ -0.0014706100000000, -0.0002457300000000, -0.0034063100000000 ] - [ -0.0014706100000000, 0.0002457300000000, -0.0034063100000000 ] - [ -0.0039629300000000, 0.0034278100000000, -0.0068652600000000 ] - [ 0.0043611700000000, -0.0054271000000000, 0.0044158900000000 ] - [ -0.0001716800000000, -0.0005028700000000, 0.0001793300000000 ] - [ -0.0001716800000000, 0.0005028700000000, 0.0001793300000000 ] - [ 0.0043611700000000, 0.0054271000000000, 0.0044158900000000 ] - [ -0.0004997500000000, 0.0000000000000000, -0.0000371600000000 ] - [ -0.0002887100000000, -0.0001527300000000, 0.0001053700000000 ] - [ -0.0001322200000000, 0.0000000000000000, 0.0000797900000000 ] - [ -0.0002887100000000, 0.0001527300000000, 0.0001053700000000 ] - [ 0.0055692000000000, 0.0042458900000000, 0.0020448600000000 ] - [ 0.0002242600000000, 0.0003277400000000, -0.0002124400000000 ] - [ 0.0002242600000000, -0.0003277400000000, -0.0002124400000000 ] - [ 0.0055692000000000, -0.0042458900000000, 0.0020448600000000 ] - [ 0.0000136000000000, 0.0000000000000000, -0.0000457600000000 ] - [ 0.0001131200000000, -0.0003907100000000, 0.0001412500000000 ] - [ 0.0001329700000000, 0.0000000000000000, 0.0002417500000000 ] - [ 0.0001131200000000, 0.0003907100000000, 0.0001412500000000 ] - [ -0.0009565500000000, -0.0002674700000000, -0.0039873300000000 ] - [ -0.0004450200000000, -0.0002037100000000, -0.0030002300000000 ] - [ -0.0004450200000000, 0.0002037100000000, -0.0030002300000000 ] - [ -0.0009565500000000, 0.0002674700000000, -0.0039873300000000 ] - [ -0.0013629400000000, 0.0000000000000000, 0.0044585300000000 ] - [ -0.0002096200000000, 0.0025025600000000, 0.0033574200000000 ] - [ 0.0002508600000000, 0.0000000000000000, 0.0028032200000000 ] - [ -0.0002096200000000, -0.0025025600000000, 0.0033574200000000 ] - [ -0.0009092500000000, 0.0007036700000000, 0.0019068100000000 ] - [ -0.0002568700000000, 0.0002373400000000, 0.0025480800000000 ] - [ -0.0002568700000000, -0.0002373400000000, 0.0025480800000000 ] - [ -0.0009092500000000, -0.0007036700000000, 0.0019068100000000 ] - [ -0.0001701800000000, 0.0000000000000000, 0.0023609900000000 ] - [ 0.0000363200000000, -0.0017968100000000, -0.0017406100000000 ] - [ 0.0002576800000000, 0.0000000000000000, -0.0025279200000000 ] - [ 0.0000363200000000, 0.0017968100000000, -0.0017406100000000 ] - [ 0.0021676600000000, 0.0000000000000000, 0.0044606400000000 ] - [ 0.0006361900000000, 0.0012199300000000, 0.0037612200000000 ] - [ -0.0007182900000000, 0.0000000000000000, 0.0035047400000000 ] - [ 0.0006361900000000, -0.0012199300000000, 0.0037612200000000 ] - [ 0.0169345600000000, 0.0032513000000000, 0.0003288200000000 ] - [ 0.0016407100000000, -0.0009768600000000, -0.0031163700000000 ] - [ 0.0016407100000000, 0.0009768600000000, -0.0031163700000000 ] - [ 0.0169345600000000, -0.0032513000000000, 0.0003288200000000 ] - [ -0.0023236100000000, 0.0000000000000000, -0.0026184600000000 ] - [ -0.0016102700000000, -0.0003864200000000, -0.0033055800000000 ] - [ -0.0011784000000000, 0.0000000000000000, -0.0036663300000000 ] - [ -0.0016102700000000, 0.0003864200000000, -0.0033055800000000 ] - [ -0.0034448800000000, 0.0004758400000000, 0.0024266300000000 ] - [ 0.0004854500000000, 0.0003769900000000, 0.0036045500000000 ] - [ 0.0004854500000000, -0.0003769900000000, 0.0036045500000000 ] - [ -0.0034448800000000, -0.0004758400000000, 0.0024266300000000 ] - [ 0.0020888000000000, 0.0002185300000000, -0.0002781800000000 ] - [ 0.0027920300000000, 0.0001873400000000, -0.0012906600000000 ] - [ 0.0027920300000000, -0.0001873400000000, -0.0012906600000000 ] - [ 0.0020888000000000, -0.0002185300000000, -0.0002781800000000 ] - [ -0.0103737500000000, 0.0000000000000000, -0.0004219000000000 ] - [ -0.0058372500000000, -0.0010435500000000, 0.0006935200000000 ] - [ -0.0035310300000000, 0.0000000000000000, 0.0013052800000000 ] - [ -0.0058372500000000, 0.0010435500000000, 0.0006935200000000 ] - [ 0.0051597500000000, 0.0014977900000000, 0.0014629400000000 ] - [ 0.0034782000000000, 0.0001183200000000, 0.0011269800000000 ] - [ 0.0034782000000000, -0.0001183200000000, 0.0011269800000000 ] - [ 0.0051597500000000, -0.0014977900000000, 0.0014629400000000 ] - [ 0.0162364000000000, 0.0000000000000000, 0.0009300100000000 ] - [ -0.0005043900000000, 0.0023157000000000, -0.0017684700000000 ] - [ -0.0028276900000000, 0.0000000000000000, -0.0011137800000000 ] - [ -0.0005043900000000, -0.0023157000000000, -0.0017684700000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006179900000000, 0.0000000000000000, -0.0101003700000000 ] - [ -0.0023296300000000, 0.0002812600000000, -0.0006134200000000 ] - [ -0.0026799500000000, 0.0000000000000000, -0.0005546900000000 ] - [ -0.0023296300000000, -0.0002812600000000, -0.0006134200000000 ] - [ 0.0073629100000000, -0.0003863700000000, 0.0032963000000000 ] - [ 0.0034266800000000, 0.0001906200000000, 0.0006341100000000 ] - [ 0.0034266800000000, -0.0001906200000000, 0.0006341100000000 ] - [ 0.0073629100000000, 0.0003863700000000, 0.0032963000000000 ] - [ -0.0039080100000000, 0.0000000000000000, 0.0003130500000000 ] - [ -0.0035920900000000, 0.0001792000000000, 0.0005144700000000 ] - [ -0.0030875400000000, 0.0000000000000000, 0.0006265600000000 ] - [ -0.0035920900000000, -0.0001792000000000, 0.0005144700000000 ] - [ -0.0009976300000000, 0.0026226700000000, 0.0006028200000000 ] - [ 0.0020125000000000, -0.0001081300000000, -0.0005207300000000 ] - [ 0.0020125000000000, 0.0001081300000000, -0.0005207300000000 ] - [ -0.0009976300000000, -0.0026226700000000, 0.0006028200000000 ] - [ 0.0531351300000000, 0.0000000000000000, 0.0338051300000000 ] - [ 0.0021177100000000, -0.0010539300000000, 0.0024186100000000 ] - [ -0.0000061900000000, 0.0000000000000000, 0.0010448500000000 ] - [ 0.0021177100000000, 0.0010539300000000, 0.0024186100000000 ] - [ 0.0011595200000000, 0.0004345900000000, -0.0011175000000000 ] - [ 0.0006171600000000, 0.0002296200000000, -0.0006947000000000 ] - [ 0.0006171600000000, -0.0002296200000000, -0.0006947000000000 ] - [ 0.0011595200000000, -0.0004345900000000, -0.0011175000000000 ] - [ -0.0046815800000000, 0.0000000000000000, -0.0015561100000000 ] - [ -0.0014235000000000, 0.0002912000000000, -0.0003424800000000 ] - [ -0.0005076900000000, 0.0000000000000000, -0.0005156200000000 ] - [ -0.0014235000000000, -0.0002912000000000, -0.0003424800000000 ] - [ -0.0003645000000000, -0.0000048900000000, 0.0008573000000000 ] - [ 0.0000255300000000, -0.0000732300000000, 0.0006793400000000 ] - [ 0.0000255300000000, 0.0000732300000000, 0.0006793400000000 ] - [ -0.0003645000000000, 0.0000048900000000, 0.0008573000000000 ] - [ -0.0005609800000000, 0.0000000000000000, -0.0039081100000000 ] - [ -0.0000083500000000, 0.0005163600000000, -0.0036801500000000 ] - [ 0.0006599000000000, 0.0000000000000000, -0.0033706800000000 ] - [ -0.0000083500000000, -0.0005163600000000, -0.0036801500000000 ] - [ -0.0030846600000000, -0.0019620500000000, 0.0045571200000000 ] - [ -0.0011892600000000, -0.0001535200000000, 0.0034126500000000 ] - [ -0.0011892600000000, 0.0001535200000000, 0.0034126500000000 ] - [ -0.0030846600000000, 0.0019620500000000, 0.0045571200000000 ] - [ 0.0025433400000000, 0.0000000000000000, -0.0036634100000000 ] - [ 0.0005519000000000, -0.0038320200000000, -0.0003306500000000 ] - [ 0.0011027100000000, 0.0000000000000000, 0.0032613200000000 ] - [ 0.0005519000000000, 0.0038320200000000, -0.0003306500000000 ] - [ 0.0022919900000000, 0.0034413300000000, 0.0002464100000000 ] - [ -0.0002316500000000, 0.0002446200000000, -0.0032243800000000 ] - [ -0.0002316500000000, -0.0002446200000000, -0.0032243800000000 ] - [ 0.0022919900000000, -0.0034413300000000, 0.0002464100000000 ] - [ -0.0044679900000000, 0.0054611300000000, -0.0041700900000000 ] - [ 0.0000725200000000, 0.0005041700000000, 0.0001127400000000 ] - [ 0.0000725200000000, -0.0005041700000000, 0.0001127400000000 ] - [ -0.0044679900000000, -0.0054611300000000, -0.0041700900000000 ] - [ 0.0005963300000000, 0.0000000000000000, -0.0002610000000000 ] - [ 0.0003888600000000, 0.0001530600000000, -0.0004012500000000 ] - [ 0.0002362400000000, 0.0000000000000000, -0.0003732300000000 ] - [ 0.0003888600000000, -0.0001530600000000, -0.0004012500000000 ] - [ -0.0056562700000000, -0.0041921800000000, -0.0022997800000000 ] - [ -0.0003374600000000, -0.0003247700000000, -0.0000787900000000 ] - [ -0.0003374600000000, 0.0003247700000000, -0.0000787900000000 ] - [ -0.0056562700000000, 0.0041921800000000, -0.0022997800000000 ] - [ 0.0000974100000000, 0.0000000000000000, 0.0003425000000000 ] - [ -0.0000020400000000, 0.0003933100000000, 0.0001508600000000 ] - [ -0.0000250900000000, 0.0000000000000000, 0.0000489500000000 ] - [ -0.0000020400000000, -0.0003933100000000, 0.0001508600000000 ] - [ 0.0005201500000000, 0.0002653600000000, -0.0013600300000000 ] - [ -0.0000004400000000, 0.0002014700000000, -0.0023459500000000 ] - [ -0.0000004400000000, -0.0002014700000000, -0.0023459500000000 ] - [ 0.0005201500000000, -0.0002653600000000, -0.0013600300000000 ] - [ 0.0013716400000000, 0.0000000000000000, 0.0010127500000000 ] - [ 0.0006471800000000, -0.0025219500000000, 0.0019973500000000 ] - [ 0.0001984600000000, 0.0000000000000000, 0.0025520600000000 ] - [ 0.0006471800000000, 0.0025219500000000, 0.0019973500000000 ] - [ 0.0004513400000000, -0.0007007500000000, 0.0034545400000000 ] - [ -0.0001991800000000, -0.0002389800000000, 0.0028122500000000 ] - [ -0.0001991800000000, 0.0002389800000000, 0.0028122500000000 ] - [ 0.0004513400000000, 0.0007007500000000, 0.0034545400000000 ] - [ 0.0008782300000000, 0.0000000000000000, -0.0078413200000000 ] - [ 0.0004316900000000, 0.0017876000000000, -0.0036168600000000 ] - [ 0.0001996100000000, 0.0000000000000000, -0.0028320100000000 ] - [ 0.0004316900000000, -0.0017876000000000, -0.0036168600000000 ] - [ -0.0042189800000000, 0.0000000000000000, 0.0027470200000000 ] - [ -0.0026816200000000, -0.0012222400000000, 0.0034457100000000 ] - [ -0.0013128900000000, 0.0000000000000000, 0.0036988000000000 ] - [ -0.0026816200000000, 0.0012222400000000, 0.0034457100000000 ] - [ -0.0149731700000000, -0.0031043600000000, -0.0074284800000000 ] - [ 0.0003858300000000, 0.0009927900000000, -0.0040882700000000 ] - [ 0.0003858300000000, -0.0009927900000000, -0.0040882700000000 ] - [ -0.0149731700000000, 0.0031043600000000, -0.0074284800000000 ] - [ 0.0003005000000000, 0.0000000000000000, -0.0045649800000000 ] - [ -0.0004102600000000, 0.0003792800000000, -0.0038883800000000 ] - [ -0.0008424000000000, 0.0000000000000000, -0.0035311300000000 ] - [ -0.0004102600000000, -0.0003792800000000, -0.0038883800000000 ] - [ 0.0054699100000000, -0.0004908700000000, 0.0047870500000000 ] - [ 0.0015382000000000, -0.0003841300000000, 0.0035941200000000 ] - [ 0.0015382000000000, 0.0003841300000000, 0.0035941200000000 ] - [ 0.0054699100000000, 0.0004908700000000, 0.0047870500000000 ] - [ 0.0042435600000000, -0.0002253100000000, -0.0022340700000000 ] - [ 0.0035396700000000, -0.0001925000000000, -0.0012049600000000 ] - [ 0.0035396700000000, 0.0001925000000000, -0.0012049600000000 ] - [ 0.0042435600000000, 0.0002253100000000, -0.0022340700000000 ] - [ 0.0040666400000000, 0.0000000000000000, 0.0028915100000000 ] - [ -0.0004840700000000, 0.0010207700000000, 0.0017976100000000 ] - [ -0.0027958100000000, 0.0000000000000000, 0.0011876900000000 ] - [ -0.0004840700000000, -0.0010207700000000, 0.0017976100000000 ] - [ 0.0011734000000000, -0.0014966100000000, 0.0010265500000000 ] - [ 0.0028527200000000, -0.0001188200000000, 0.0013702300000000 ] - [ 0.0028527200000000, 0.0001188200000000, 0.0013702300000000 ] - [ 0.0011734000000000, 0.0014966100000000, 0.0010265500000000 ] - [ -0.0226307800000000, 0.0000000000000000, -0.0038509300000000 ] - [ -0.0058492700000000, -0.0023125400000000, -0.0007388000000000 ] - [ -0.0035061100000000, 0.0000000000000000, -0.0013854400000000 ] - [ -0.0058492700000000, 0.0023125400000000, -0.0007388000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0028010200000000, -0.0011291700000000, -0.0005043200000000 ] - [ -0.0029881400000000, 0.0004839700000000, -0.0019173200000000 ] - [ -0.0027913500000000, 0.0012050000000000, -0.0005539500000000 ] - [ -0.0025934300000000, 0.0004965700000000, 0.0008099200000000 ] - [ 0.0037565200000000, 0.0012084000000000, -0.0072394500000000 ] - [ 0.0029068200000000, 0.0018246600000000, -0.0001084200000000 ] - [ 0.0026762300000000, 0.0018302400000000, 0.0012083700000000 ] - [ 0.0018207000000000, 0.0012627200000000, 0.0083403400000000 ] - [ -0.0027892100000000, -0.0013497900000000, 0.0005526400000000 ] - [ -0.0020518100000000, 0.0000163700000000, 0.0010773600000000 ] - [ -0.0027890400000000, 0.0013005600000000, 0.0005524100000000 ] - [ -0.0035248800000000, 0.0000217900000000, 0.0000292300000000 ] - [ 0.0029030500000000, -0.0016568500000000, -0.0005810100000000 ] - [ 0.0027080600000000, 0.0014036400000000, -0.0003180100000000 ] - [ 0.0028778300000000, 0.0014067500000000, -0.0007889300000000 ] - [ 0.0026965100000000, -0.0016357100000000, -0.0005352900000000 ] - [ -0.0008805600000000, -0.0958740200000000, -0.0005643800000000 ] - [ -0.0013369900000000, 0.0092914300000000, -0.0017608700000000 ] - [ -0.0002977400000000, 0.0032363200000000, 0.0006776600000000 ] - [ 0.0007297800000000, 0.0091947600000000, 0.0030878700000000 ] - [ -0.0001376800000000, -0.0014476400000000, -0.0006890900000000 ] - [ 0.0000637300000000, 0.0016607300000000, -0.0000403600000000 ] - [ 0.0005237100000000, 0.0016615600000000, -0.0013153200000000 ] - [ 0.0007293700000000, -0.0014417500000000, -0.0006565700000000 ] - [ -0.0002933600000000, -0.0015805500000000, -0.0006852400000000 ] - [ -0.0000058400000000, 0.0002905500000000, -0.0011963000000000 ] - [ -0.0002944100000000, 0.0009647800000000, -0.0006854300000000 ] - [ -0.0005809400000000, 0.0002988300000000, -0.0001774100000000 ] - [ 0.0003018600000000, -0.0005245400000000, 0.0009313600000000 ] - [ 0.0003702500000000, 0.0004921300000000, 0.0009620400000000 ] - [ 0.0002217300000000, 0.0004973300000000, 0.0004108400000000 ] - [ 0.0002891500000000, -0.0005225600000000, 0.0004429500000000 ] - [ 0.0008578700000000, -0.0013612800000000, -0.0033137300000000 ] - [ 0.0005920000000000, 0.0001987400000000, -0.0035899100000000 ] - [ 0.0008562100000000, 0.0010029700000000, -0.0033168200000000 ] - [ 0.0011197200000000, 0.0002078700000000, -0.0030407400000000 ] - [ -0.0009861200000000, -0.0011725200000000, 0.0029635800000000 ] - [ -0.0006478900000000, 0.0008979600000000, 0.0029126100000000 ] - [ -0.0010628900000000, 0.0009029200000000, 0.0037202100000000 ] - [ -0.0007303500000000, -0.0011533300000000, 0.0036810800000000 ] - [ 0.0008451400000000, -0.0103249400000000, 0.0032994200000000 ] - [ 0.0019643100000000, 0.0111753300000000, 0.0127360300000000 ] - [ 0.0008560500000000, 0.0035357100000000, 0.0033211200000000 ] - [ -0.0002490800000000, 0.0110638100000000, -0.0060235300000000 ] - [ -0.0063402600000000, -0.0008103100000000, 0.0025493800000000 ] - [ -0.0017426800000000, 0.0019385700000000, -0.0028735800000000 ] - [ 0.0000185800000000, 0.0019373400000000, -0.0037564500000000 ] - [ 0.0045744200000000, -0.0007768300000000, -0.0091633700000000 ] - [ -0.0041318900000000, -0.0003365900000000, -0.0032368700000000 ] - [ -0.0006383000000000, 0.0017139100000000, -0.0001538000000000 ] - [ 0.0005351100000000, 0.0017201100000000, 0.0004372300000000 ] - [ 0.0040423000000000, -0.0002867500000000, 0.0035178700000000 ] - [ 0.0000473800000000, -0.0016750300000000, -0.0001388100000000 ] - [ 0.0003238700000000, 0.0002053900000000, -0.0001532800000000 ] - [ 0.0000496100000000, 0.0012705000000000, -0.0001412900000000 ] - [ -0.0002253200000000, 0.0002142700000000, -0.0001293500000000 ] - [ 0.0079182100000000, -0.0010314100000000, -0.0005091700000000 ] - [ 0.0009848700000000, 0.0016603200000000, -0.0003338300000000 ] - [ -0.0010729500000000, 0.0016621300000000, 0.0000373600000000 ] - [ -0.0079671800000000, -0.0009995100000000, 0.0001922600000000 ] - [ 0.0000485100000000, -0.0015330100000000, 0.0001477900000000 ] - [ -0.0011168200000000, 0.0002707000000000, 0.0007062000000000 ] - [ 0.0000487100000000, 0.0010662800000000, 0.0001465700000000 ] - [ 0.0012107000000000, 0.0002747900000000, -0.0004106100000000 ] - [ -0.0014586600000000, 0.0015100500000000, -0.0042837400000000 ] - [ -0.0011835700000000, -0.0014260700000000, -0.0034908400000000 ] - [ 0.0007224600000000, -0.0014223600000000, -0.0018740000000000 ] - [ 0.0009965900000000, 0.0015034800000000, -0.0010973200000000 ] - [ 0.0002092300000000, 0.0075921400000000, 0.0026975300000000 ] - [ 0.0029978700000000, -0.0015087200000000, 0.0023672100000000 ] - [ 0.0002290200000000, -0.0016631000000000, 0.0026806600000000 ] - [ -0.0025266300000000, -0.0015150600000000, 0.0029979300000000 ] - [ 0.0001313700000000, 0.0007039900000000, 0.0028388900000000 ] - [ 0.0000167100000000, -0.0006926700000000, 0.0026514400000000 ] - [ -0.0004666100000000, -0.0006956500000000, 0.0027060900000000 ] - [ -0.0005888200000000, 0.0006925700000000, 0.0025115000000000 ] - [ 0.0002507900000000, 0.0071182300000000, -0.0026824100000000 ] - [ -0.0020791300000000, -0.0015005900000000, -0.0010236700000000 ] - [ 0.0002236500000000, -0.0015570700000000, -0.0026778600000000 ] - [ 0.0025203700000000, -0.0015110500000000, -0.0043170100000000 ] - [ -0.0010082600000000, 0.0060892500000000, 0.0035994100000000 ] - [ 0.0015757000000000, -0.0014601900000000, 0.0005898700000000 ] - [ -0.0010061200000000, -0.0030200200000000, 0.0036014400000000 ] - [ -0.0035736100000000, -0.0014648000000000, 0.0065997800000000 ] - [ 0.0085101800000000, 0.0255329600000000, 0.0069166800000000 ] - [ 0.0008326800000000, -0.0069321500000000, -0.0036211500000000 ] - [ 0.0011846000000000, -0.0068961600000000, -0.0035855900000000 ] - [ -0.0058891400000000, 0.0242626200000000, -0.0128931000000000 ] - [ -0.0010083300000000, 0.0013961200000000, -0.0036132500000000 ] - [ -0.0012505400000000, 0.0000285800000000, -0.0034865900000000 ] - [ -0.0010112200000000, -0.0014278700000000, -0.0036055000000000 ] - [ -0.0007705700000000, 0.0000143500000000, -0.0037296700000000 ] - [ 0.0023528500000000, 0.0013237300000000, 0.0044501400000000 ] - [ 0.0012396100000000, -0.0013153700000000, 0.0039535400000000 ] - [ 0.0007799600000000, -0.0013223800000000, 0.0032555600000000 ] - [ -0.0003428700000000, 0.0013093800000000, 0.0027554500000000 ] - [ 0.0036883300000000, 0.0012624100000000, -0.0017114900000000 ] - [ 0.0032754900000000, -0.0012750700000000, -0.0015038000000000 ] - [ 0.0030644400000000, -0.0012752300000000, -0.0009919300000000 ] - [ 0.0026502200000000, 0.0012597800000000, -0.0007835800000000 ] - [ -0.0031806200000000, 0.0054629600000000, 0.0012547000000000 ] - [ -0.0052368900000000, -0.0014352900000000, 0.0006653800000000 ] - [ -0.0031724400000000, -0.0024173200000000, 0.0012476800000000 ] - [ -0.0011189200000000, -0.0014376000000000, 0.0018321500000000 ] - [ 0.0033178500000000, 0.0014755400000000, 0.0030624100000000 ] - [ 0.0030141000000000, -0.0014413400000000, 0.0013245900000000 ] - [ 0.0033271400000000, -0.0014477600000000, 0.0011635800000000 ] - [ 0.0030332500000000, 0.0014510700000000, -0.0005993900000000 ] - [ -0.0031763400000000, 0.0132981100000000, -0.0013048200000000 ] - [ -0.0012426500000000, -0.0034224000000000, 0.0028497600000000 ] - [ -0.0031680500000000, -0.0026964800000000, -0.0012425800000000 ] - [ -0.0050852400000000, -0.0034521800000000, -0.0053030000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0059531200000000, 0.0000000000000000, 0.0152574500000000 ] - [ -0.0020378400000000, -0.0017525700000000, 0.0006319600000000 ] - [ -0.0027196400000000, 0.0000000000000000, -0.0002462700000000 ] - [ -0.0020378400000000, 0.0017525700000000, 0.0006319600000000 ] - [ -0.0009204900000000, -0.0102049900000000, 0.0091767800000000 ] - [ 0.0024696600000000, -0.0010320100000000, 0.0004019900000000 ] - [ 0.0024696600000000, 0.0010320100000000, 0.0004019900000000 ] - [ -0.0009204900000000, 0.0102049900000000, 0.0091767800000000 ] - [ -0.0018228800000000, 0.0000000000000000, 0.0008354000000000 ] - [ -0.0022060800000000, 0.0003509500000000, 0.0006330500000000 ] - [ -0.0025155800000000, 0.0000000000000000, 0.0004528600000000 ] - [ -0.0022060800000000, -0.0003509500000000, 0.0006330500000000 ] - [ 0.0025728400000000, 0.0005883600000000, -0.0007014700000000 ] - [ 0.0029869000000000, 0.0002546800000000, -0.0007162100000000 ] - [ 0.0029869000000000, -0.0002546800000000, -0.0007162100000000 ] - [ 0.0025728400000000, -0.0005883600000000, -0.0007014700000000 ] - [ -0.0331355100000000, 0.0000000000000000, -0.1117909600000000 ] - [ -0.0020267300000000, 0.0024077100000000, -0.0049649000000000 ] - [ -0.0006554600000000, 0.0000000000000000, -0.0005338500000000 ] - [ -0.0020267300000000, -0.0024077100000000, -0.0049649000000000 ] - [ 0.0007296400000000, -0.0000101700000000, 0.0038209200000000 ] - [ 0.0003073100000000, 0.0006384600000000, 0.0008587300000000 ] - [ 0.0003073100000000, -0.0006384600000000, 0.0008587300000000 ] - [ 0.0007296400000000, 0.0000101700000000, 0.0038209200000000 ] - [ -0.0011614800000000, 0.0000000000000000, -0.0034986800000000 ] - [ 0.0000432800000000, -0.0005087300000000, -0.0020896600000000 ] - [ -0.0001306500000000, 0.0000000000000000, -0.0013663600000000 ] - [ 0.0000432800000000, 0.0005087300000000, -0.0020896600000000 ] - [ 0.0004698400000000, -0.0002427200000000, 0.0023059400000000 ] - [ 0.0002937900000000, -0.0002758000000000, 0.0015890300000000 ] - [ 0.0002937900000000, 0.0002758000000000, 0.0015890300000000 ] - [ 0.0004698400000000, 0.0002427200000000, 0.0023059400000000 ] - [ 0.0018329400000000, 0.0000000000000000, -0.0026357000000000 ] - [ 0.0011252100000000, -0.0009012400000000, -0.0029605300000000 ] - [ 0.0008766700000000, 0.0000000000000000, -0.0032014200000000 ] - [ 0.0011252100000000, 0.0009012400000000, -0.0029605300000000 ] - [ -0.0016698300000000, -0.0016031700000000, 0.0047944900000000 ] - [ -0.0008939400000000, -0.0004281200000000, 0.0035162600000000 ] - [ -0.0008939400000000, 0.0004281200000000, 0.0035162600000000 ] - [ -0.0016698300000000, 0.0016031700000000, 0.0047944900000000 ] - [ 0.0065817000000000, 0.0000000000000000, 0.0191453100000000 ] - [ 0.0016962900000000, 0.0070613400000000, 0.0099353600000000 ] - [ 0.0008994600000000, 0.0000000000000000, 0.0033255100000000 ] - [ 0.0016962900000000, -0.0070613400000000, 0.0099353600000000 ] - [ -0.0061287900000000, 0.0040217600000000, 0.0011195500000000 ] - [ -0.0015313200000000, 0.0005611200000000, -0.0035456600000000 ] - [ -0.0015313200000000, -0.0005611200000000, -0.0035456600000000 ] - [ -0.0061287900000000, -0.0040217600000000, 0.0011195500000000 ] - [ 0.0060943200000000, -0.0061982600000000, -0.0018416500000000 ] - [ 0.0003550500000000, -0.0009560700000000, -0.0007457500000000 ] - [ 0.0003550500000000, 0.0009560700000000, -0.0007457500000000 ] - [ 0.0060943200000000, 0.0061982600000000, -0.0018416500000000 ] - [ -0.0013391500000000, 0.0000000000000000, 0.0023137500000000 ] - [ -0.0006890600000000, -0.0010956400000000, 0.0015677100000000 ] - [ -0.0001553100000000, 0.0000000000000000, 0.0007014700000000 ] - [ -0.0006890600000000, 0.0010956400000000, 0.0015677100000000 ] - [ 0.0045025400000000, 0.0003579000000000, -0.0039398800000000 ] - [ 0.0003012800000000, 0.0002665200000000, -0.0011310500000000 ] - [ 0.0003012800000000, -0.0002665200000000, -0.0011310500000000 ] - [ 0.0045025400000000, -0.0003579000000000, -0.0039398800000000 ] - [ -0.0011211700000000, 0.0000000000000000, 0.0019779500000000 ] - [ -0.0006260400000000, 0.0002882000000000, 0.0013699200000000 ] - [ -0.0000440700000000, 0.0000000000000000, 0.0006791500000000 ] - [ -0.0006260400000000, -0.0002882000000000, 0.0013699200000000 ] - [ -0.0022233700000000, -0.0007244300000000, -0.0060062900000000 ] - [ -0.0009153600000000, -0.0004437900000000, -0.0037048600000000 ] - [ -0.0009153600000000, 0.0004437900000000, -0.0037048600000000 ] - [ -0.0022233700000000, 0.0007244300000000, -0.0060062900000000 ] - [ 0.0031547400000000, 0.0000000000000000, 0.0099828600000000 ] - [ 0.0012744900000000, -0.0004955900000000, 0.0049310900000000 ] - [ 0.0005052700000000, 0.0000000000000000, 0.0033515900000000 ] - [ 0.0012744900000000, 0.0004955900000000, 0.0049310900000000 ] - [ -0.0014943400000000, 0.0011170500000000, 0.0004486900000000 ] - [ -0.0002450900000000, 0.0003736200000000, 0.0019101000000000 ] - [ -0.0002450900000000, -0.0003736200000000, 0.0019101000000000 ] - [ -0.0014943400000000, -0.0011170500000000, 0.0004486900000000 ] - [ 0.0056877200000000, 0.0000000000000000, 0.0013369700000000 ] - [ 0.0013833600000000, 0.0018543600000000, -0.0008402300000000 ] - [ 0.0002042400000000, 0.0000000000000000, -0.0020955800000000 ] - [ 0.0013833600000000, -0.0018543600000000, -0.0008402300000000 ] - [ 0.0025806200000000, 0.0000000000000000, -0.0041723000000000 ] - [ 0.0006494000000000, -0.0018866400000000, 0.0003844400000000 ] - [ -0.0005957600000000, 0.0000000000000000, 0.0030748000000000 ] - [ 0.0006494000000000, 0.0018866400000000, 0.0003844400000000 ] - [ 0.0066024600000000, 0.0073217100000000, 0.0179296500000000 ] - [ 0.0011592200000000, -0.0020243000000000, -0.0019609900000000 ] - [ 0.0011592200000000, 0.0020243000000000, -0.0019609900000000 ] - [ 0.0066024600000000, -0.0073217100000000, 0.0179296500000000 ] - [ -0.0005585700000000, 0.0000000000000000, -0.0059374500000000 ] - [ -0.0008605900000000, 0.0009500900000000, -0.0049413400000000 ] - [ -0.0011131100000000, 0.0000000000000000, -0.0042468500000000 ] - [ -0.0008605900000000, -0.0009500900000000, -0.0049413400000000 ] - [ -0.0010567900000000, 0.0009179100000000, 0.0040582000000000 ] - [ 0.0007997400000000, 0.0006518500000000, 0.0040384800000000 ] - [ 0.0007997400000000, -0.0006518500000000, 0.0040384800000000 ] - [ -0.0010567900000000, -0.0009179100000000, 0.0040582000000000 ] - [ 0.0035017200000000, -0.0003356600000000, -0.0027222700000000 ] - [ 0.0030735900000000, -0.0003469400000000, -0.0018342600000000 ] - [ 0.0030735900000000, 0.0003469400000000, -0.0018342600000000 ] - [ 0.0035017200000000, 0.0003356600000000, -0.0027222700000000 ] - [ -0.0050979700000000, 0.0000000000000000, 0.0034082400000000 ] - [ -0.0042023300000000, -0.0011324300000000, 0.0024378300000000 ] - [ -0.0033638800000000, 0.0000000000000000, 0.0019049100000000 ] - [ -0.0042023300000000, 0.0011324300000000, 0.0024378300000000 ] - [ 0.0047672000000000, 0.0032368900000000, -0.0052726900000000 ] - [ 0.0033612200000000, 0.0011397800000000, -0.0001898600000000 ] - [ 0.0033612200000000, -0.0011397800000000, -0.0001898600000000 ] - [ 0.0047672000000000, -0.0032368900000000, -0.0052726900000000 ] - [ 0.0088092600000000, 0.0000000000000000, 0.0151115100000000 ] - [ -0.0040708200000000, 0.0062081700000000, 0.0009282700000000 ] - [ -0.0030924100000000, 0.0000000000000000, -0.0004920700000000 ] - [ -0.0040708200000000, -0.0062081700000000, 0.0009282700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004097300000000, 0.0000000000000000, -0.0165290000000000 ] - [ -0.0035567200000000, 0.0017638700000000, -0.0017462200000000 ] - [ -0.0028687600000000, 0.0000000000000000, -0.0008645500000000 ] - [ -0.0035567200000000, -0.0017638700000000, -0.0017462200000000 ] - [ 0.0065715500000000, 0.0103098900000000, -0.0081133600000000 ] - [ 0.0031221700000000, 0.0010361800000000, 0.0007106600000000 ] - [ 0.0031221700000000, -0.0010361800000000, 0.0007106600000000 ] - [ 0.0065715500000000, -0.0103098900000000, -0.0081133600000000 ] - [ -0.0037592900000000, 0.0000000000000000, 0.0002648500000000 ] - [ -0.0033795200000000, -0.0003518100000000, 0.0004687800000000 ] - [ -0.0030728800000000, 0.0000000000000000, 0.0006539700000000 ] - [ -0.0033795200000000, 0.0003518100000000, 0.0004687800000000 ] - [ 0.0030251900000000, -0.0006095300000000, -0.0004214000000000 ] - [ 0.0026006500000000, -0.0002590900000000, -0.0003964300000000 ] - [ 0.0026006500000000, 0.0002590900000000, -0.0003964300000000 ] - [ 0.0030251900000000, 0.0006095300000000, -0.0004214000000000 ] - [ 0.0328576800000000, 0.0000000000000000, 0.1142077900000000 ] - [ 0.0014313300000000, -0.0024402400000000, 0.0063280100000000 ] - [ 0.0000637100000000, 0.0000000000000000, 0.0019000800000000 ] - [ 0.0014313300000000, 0.0024402400000000, 0.0063280100000000 ] - [ -0.0001399300000000, 0.0000202100000000, -0.0051997100000000 ] - [ 0.0002851100000000, -0.0006378600000000, -0.0022249200000000 ] - [ 0.0002851100000000, 0.0006378600000000, -0.0022249200000000 ] - [ -0.0001399300000000, -0.0000202100000000, -0.0051997100000000 ] - [ 0.0005730000000000, 0.0000000000000000, 0.0021566800000000 ] - [ -0.0006392200000000, 0.0005077700000000, 0.0007344500000000 ] - [ -0.0004630600000000, 0.0000000000000000, 0.0000069400000000 ] - [ -0.0006392200000000, -0.0005077700000000, 0.0007344500000000 ] - [ 0.0001212700000000, 0.0002453100000000, -0.0009475100000000 ] - [ 0.0002989100000000, 0.0002756000000000, -0.0002285900000000 ] - [ 0.0002989100000000, -0.0002756000000000, -0.0002285900000000 ] - [ 0.0001212700000000, -0.0002453100000000, -0.0009475100000000 ] - [ -0.0001306200000000, 0.0000000000000000, -0.0039976300000000 ] - [ 0.0005886900000000, 0.0009048600000000, -0.0036713800000000 ] - [ 0.0008410500000000, 0.0000000000000000, -0.0034325600000000 ] - [ 0.0005886900000000, -0.0009048600000000, -0.0036713800000000 ] - [ -0.0000528200000000, 0.0015992800000000, 0.0018443700000000 ] - [ -0.0008248900000000, 0.0004279800000000, 0.0031181500000000 ] - [ -0.0008248900000000, -0.0004279800000000, 0.0031181500000000 ] - [ -0.0000528200000000, -0.0015992800000000, 0.0018443700000000 ] - [ -0.0047656900000000, 0.0000000000000000, -0.0123260300000000 ] - [ 0.0000163700000000, -0.0070804000000000, -0.0033061300000000 ] - [ 0.0008180800000000, 0.0000000000000000, 0.0033008800000000 ] - [ 0.0000163700000000, 0.0070804000000000, -0.0033061300000000 ] - [ 0.0043918900000000, -0.0040002300000000, -0.0077617100000000 ] - [ -0.0001849300000000, -0.0005614100000000, -0.0030910900000000 ] - [ -0.0001849300000000, 0.0005614100000000, -0.0030910900000000 ] - [ 0.0043918900000000, 0.0040002300000000, -0.0077617100000000 ] - [ -0.0062351200000000, 0.0062529200000000, 0.0021927200000000 ] - [ -0.0004563300000000, 0.0009600500000000, 0.0010396900000000 ] - [ -0.0004563300000000, -0.0009600500000000, 0.0010396900000000 ] - [ -0.0062351200000000, -0.0062529200000000, 0.0021927200000000 ] - [ 0.0014519400000000, 0.0000000000000000, -0.0026087500000000 ] - [ 0.0007962300000000, 0.0011057700000000, -0.0018631900000000 ] - [ 0.0002578800000000, 0.0000000000000000, -0.0009932800000000 ] - [ 0.0007962300000000, -0.0011057700000000, -0.0018631900000000 ] - [ -0.0046314600000000, -0.0003858100000000, 0.0036323400000000 ] - [ -0.0004011900000000, -0.0002716900000000, 0.0008427900000000 ] - [ -0.0004011900000000, 0.0002716900000000, 0.0008427900000000 ] - [ -0.0046314600000000, 0.0003858100000000, 0.0036323400000000 ] - [ 0.0012158800000000, 0.0000000000000000, -0.0016989100000000 ] - [ 0.0007253000000000, -0.0002874500000000, -0.0010854700000000 ] - [ 0.0001441400000000, 0.0000000000000000, -0.0003926800000000 ] - [ 0.0007253000000000, 0.0002874500000000, -0.0010854700000000 ] - [ 0.0017614800000000, 0.0007136900000000, 0.0006515300000000 ] - [ 0.0004650500000000, 0.0004389600000000, -0.0016425700000000 ] - [ 0.0004650500000000, -0.0004389600000000, -0.0016425700000000 ] - [ 0.0017614800000000, -0.0007136900000000, 0.0006515300000000 ] - [ -0.0027915100000000, 0.0000000000000000, -0.0046167400000000 ] - [ -0.0008300300000000, 0.0005059700000000, 0.0004240100000000 ] - [ -0.0000537300000000, 0.0000000000000000, 0.0020049400000000 ] - [ -0.0008300300000000, -0.0005059700000000, 0.0004240100000000 ] - [ 0.0010558800000000, -0.0011263200000000, 0.0049256900000000 ] - [ -0.0002060100000000, -0.0003772500000000, 0.0034544300000000 ] - [ -0.0002060100000000, 0.0003772500000000, 0.0034544300000000 ] - [ 0.0010558800000000, 0.0011263200000000, 0.0049256900000000 ] - [ -0.0051226100000000, 0.0000000000000000, -0.0068329200000000 ] - [ -0.0009326600000000, -0.0018495400000000, -0.0045396600000000 ] - [ 0.0002482500000000, 0.0000000000000000, -0.0032719900000000 ] - [ -0.0009326600000000, 0.0018495400000000, -0.0045396600000000 ] - [ -0.0045807700000000, 0.0000000000000000, 0.0113880200000000 ] - [ -0.0026787100000000, 0.0018841000000000, 0.0068308400000000 ] - [ -0.0014303100000000, 0.0000000000000000, 0.0041316300000000 ] - [ -0.0026787100000000, -0.0018841000000000, 0.0068308400000000 ] - [ -0.0042415400000000, -0.0063858500000000, -0.0246153200000000 ] - [ 0.0008629800000000, 0.0020316500000000, -0.0052388200000000 ] - [ 0.0008629800000000, -0.0020316500000000, -0.0052388200000000 ] - [ -0.0042415400000000, 0.0063858500000000, -0.0246153200000000 ] - [ -0.0014637700000000, 0.0000000000000000, -0.0012648300000000 ] - [ -0.0011647300000000, -0.0009526300000000, -0.0022596900000000 ] - [ -0.0009106100000000, 0.0000000000000000, -0.0029518200000000 ] - [ -0.0011647300000000, 0.0009526300000000, -0.0022596900000000 ] - [ 0.0030998900000000, -0.0009211200000000, 0.0031304000000000 ] - [ 0.0012258800000000, -0.0006543100000000, 0.0031552600000000 ] - [ 0.0012258800000000, 0.0006543100000000, 0.0031552600000000 ] - [ 0.0030998900000000, 0.0009211200000000, 0.0031304000000000 ] - [ 0.0028248200000000, 0.0003340800000000, 0.0002394800000000 ] - [ 0.0032545400000000, 0.0003460800000000, -0.0006621300000000 ] - [ 0.0032545400000000, -0.0003460800000000, -0.0006621300000000 ] - [ 0.0028248200000000, -0.0003340800000000, 0.0002394800000000 ] - [ -0.0012238100000000, 0.0000000000000000, -0.0008957600000000 ] - [ -0.0021191500000000, 0.0011481400000000, 0.0000614700000000 ] - [ -0.0029615300000000, 0.0000000000000000, 0.0005947500000000 ] - [ -0.0021191500000000, -0.0011481400000000, 0.0000614700000000 ] - [ 0.0015431200000000, -0.0032641300000000, 0.0077957000000000 ] - [ 0.0029644500000000, -0.0011488600000000, 0.0026946500000000 ] - [ 0.0029644500000000, 0.0011488600000000, 0.0026946500000000 ] - [ 0.0015431200000000, 0.0032641300000000, 0.0077957000000000 ] - [ -0.0162518400000000, 0.0000000000000000, -0.0195237200000000 ] - [ -0.0022557700000000, -0.0062323600000000, -0.0034566100000000 ] - [ -0.0032346200000000, 0.0000000000000000, -0.0020162900000000 ] - [ -0.0022557700000000, 0.0062323600000000, -0.0034566100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0080872700000000, 0.0000000000000000, -0.0026774000000000 ] - [ -0.0005167900000000, 0.0012699800000000, 0.0000468400000000 ] - [ -0.0024888100000000, 0.0000000000000000, -0.0004632200000000 ] - [ -0.0005167900000000, -0.0012699800000000, 0.0000468400000000 ] - [ 0.0055287900000000, 0.0005981200000000, 0.0007077200000000 ] - [ 0.0036676100000000, 0.0002392400000000, 0.0007921100000000 ] - [ 0.0036676100000000, -0.0002392400000000, 0.0007921100000000 ] - [ 0.0055287900000000, -0.0005981200000000, 0.0007077200000000 ] - [ -0.0033414800000000, 0.0000000000000000, 0.0008263600000000 ] - [ -0.0031873900000000, -0.0003989000000000, 0.0007965300000000 ] - [ -0.0030935900000000, 0.0000000000000000, 0.0005360800000000 ] - [ -0.0031873900000000, 0.0003989000000000, 0.0007965300000000 ] - [ 0.0021200400000000, -0.0002505200000000, -0.0005434300000000 ] - [ 0.0023258200000000, -0.0000064700000000, -0.0006340800000000 ] - [ 0.0023258200000000, 0.0000064700000000, -0.0006340800000000 ] - [ 0.0021200400000000, 0.0002505200000000, -0.0005434300000000 ] - [ 0.0011224000000000, 0.0000000000000000, 0.0016662500000000 ] - [ 0.0005670500000000, 0.0002641200000000, 0.0009490400000000 ] - [ -0.0001005300000000, 0.0000000000000000, 0.0006973800000000 ] - [ 0.0005670500000000, -0.0002641200000000, 0.0009490400000000 ] - [ 0.0025234400000000, -0.0001242100000000, -0.0014911100000000 ] - [ 0.0006283300000000, 0.0002081500000000, -0.0007139400000000 ] - [ 0.0006283300000000, -0.0002081500000000, -0.0007139400000000 ] - [ 0.0025234400000000, 0.0001242100000000, -0.0014911100000000 ] - [ -0.0019775600000000, 0.0000000000000000, -0.0063761900000000 ] - [ 0.0000273100000000, -0.0011486000000000, -0.0015466500000000 ] - [ -0.0005421300000000, 0.0000000000000000, -0.0007216400000000 ] - [ 0.0000273100000000, 0.0011486000000000, -0.0015466500000000 ] - [ -0.0028088300000000, -0.0054360000000000, 0.0059298600000000 ] - [ -0.0003227800000000, -0.0008782000000000, 0.0013529300000000 ] - [ -0.0003227800000000, 0.0008782000000000, 0.0013529300000000 ] - [ -0.0028088300000000, 0.0054360000000000, 0.0059298600000000 ] - [ -0.0805486900000000, 0.0000000000000000, -0.0037615800000000 ] - [ -0.0021179400000000, 0.0002950600000000, -0.0022696800000000 ] - [ 0.0002982700000000, 0.0000000000000000, -0.0030451100000000 ] - [ -0.0021179400000000, -0.0002950600000000, -0.0022696800000000 ] - [ 0.0078185500000000, -0.0116601900000000, -0.0005572700000000 ] - [ -0.0011373900000000, -0.0008533200000000, 0.0030627100000000 ] - [ -0.0011373900000000, 0.0008533200000000, 0.0030627100000000 ] - [ 0.0078185500000000, 0.0116601900000000, -0.0005572700000000 ] - [ 0.0016652100000000, 0.0000000000000000, 0.0034774400000000 ] - [ 0.0014450300000000, -0.0000971000000000, 0.0033692800000000 ] - [ 0.0011389800000000, 0.0000000000000000, 0.0033373200000000 ] - [ 0.0014450300000000, 0.0000971000000000, 0.0033692800000000 ] - [ -0.0005330700000000, 0.0000992500000000, -0.0035390600000000 ] - [ -0.0005806300000000, 0.0002287600000000, -0.0034738800000000 ] - [ -0.0005806300000000, -0.0002287600000000, -0.0034738800000000 ] - [ -0.0005330700000000, -0.0000992500000000, -0.0035390600000000 ] - [ 0.0005702400000000, 0.0047385300000000, 0.0051736100000000 ] - [ -0.0003390900000000, 0.0004090400000000, 0.0001484400000000 ] - [ -0.0003390900000000, -0.0004090400000000, 0.0001484400000000 ] - [ 0.0005702400000000, -0.0047385300000000, 0.0051736100000000 ] - [ 0.0160857000000000, 0.0000000000000000, 0.0015885800000000 ] - [ 0.0016010700000000, -0.0005489400000000, 0.0002320700000000 ] - [ 0.0005389500000000, 0.0000000000000000, -0.0001710700000000 ] - [ 0.0016010700000000, 0.0005489400000000, 0.0002320700000000 ] - [ 0.0003419200000000, -0.0002892900000000, -0.0007640200000000 ] - [ 0.0000485300000000, -0.0003115600000000, -0.0005395600000000 ] - [ 0.0000485300000000, 0.0003115600000000, -0.0005395600000000 ] - [ 0.0003419200000000, 0.0002892900000000, -0.0007640200000000 ] - [ -0.0013633700000000, 0.0000000000000000, -0.0019632400000000 ] - [ -0.0013095000000000, 0.0012010100000000, -0.0020817300000000 ] - [ -0.0001829000000000, 0.0000000000000000, 0.0000825400000000 ] - [ -0.0013095000000000, -0.0012010100000000, -0.0020817300000000 ] - [ -0.0013585100000000, 0.0006936800000000, -0.0039604300000000 ] - [ -0.0005100900000000, 0.0002267400000000, -0.0028101600000000 ] - [ -0.0005100900000000, -0.0002267400000000, -0.0028101600000000 ] - [ -0.0013585100000000, -0.0006936800000000, -0.0039604300000000 ] - [ 0.0013058000000000, 0.0000000000000000, 0.0017566500000000 ] - [ 0.0007636400000000, -0.0003870000000000, 0.0023977500000000 ] - [ 0.0003965900000000, 0.0000000000000000, 0.0027167700000000 ] - [ 0.0007636400000000, 0.0003870000000000, 0.0023977500000000 ] - [ 0.0065527800000000, 0.0018857700000000, 0.0016491500000000 ] - [ 0.0003046500000000, -0.0012142700000000, 0.0025030000000000 ] - [ 0.0003046500000000, 0.0012142700000000, 0.0025030000000000 ] - [ 0.0065527800000000, -0.0018857700000000, 0.0016491500000000 ] - [ -0.0034716500000000, 0.0000000000000000, 0.0000807700000000 ] - [ -0.0013751900000000, 0.0012218200000000, -0.0015883100000000 ] - [ -0.0001158400000000, 0.0000000000000000, -0.0026239800000000 ] - [ -0.0013751900000000, -0.0012218200000000, -0.0015883100000000 ] - [ -0.0021040900000000, 0.0000000000000000, 0.0047390300000000 ] - [ -0.0019460500000000, -0.0005846000000000, 0.0043804100000000 ] - [ -0.0011680400000000, 0.0000000000000000, 0.0036649200000000 ] - [ -0.0019460500000000, 0.0005846000000000, 0.0043804100000000 ] - [ -0.0000979700000000, -0.0001148100000000, -0.0037199100000000 ] - [ 0.0004754700000000, -0.0000596500000000, -0.0035168600000000 ] - [ 0.0004754700000000, 0.0000596500000000, -0.0035168600000000 ] - [ -0.0000979700000000, 0.0001148100000000, -0.0037199100000000 ] - [ 0.0174204500000000, 0.0000000000000000, 0.0015812800000000 ] - [ 0.0002756500000000, 0.0048250000000000, -0.0051091000000000 ] - [ -0.0008859100000000, 0.0000000000000000, -0.0037622300000000 ] - [ 0.0002756500000000, -0.0048250000000000, -0.0051091000000000 ] - [ 0.0157863600000000, 0.0000873700000000, 0.0038274100000000 ] - [ 0.0020344000000000, 0.0001879600000000, 0.0033893300000000 ] - [ 0.0020344000000000, -0.0001879600000000, 0.0033893300000000 ] - [ 0.0157863600000000, -0.0000873700000000, 0.0038274100000000 ] - [ 0.0058633800000000, 0.0001822800000000, -0.0022144800000000 ] - [ 0.0041351400000000, -0.0002950400000000, -0.0013514600000000 ] - [ 0.0041351400000000, 0.0002950400000000, -0.0013514600000000 ] - [ 0.0058633800000000, -0.0001822800000000, -0.0022144800000000 ] - [ -0.0031271600000000, 0.0000000000000000, 0.0025654600000000 ] - [ -0.0028708700000000, 0.0003785000000000, 0.0017775200000000 ] - [ -0.0029001200000000, 0.0000000000000000, 0.0014630000000000 ] - [ -0.0028708700000000, -0.0003785000000000, 0.0017775200000000 ] - [ -0.0031943800000000, 0.0002111100000000, 0.0020785300000000 ] - [ 0.0020349500000000, -0.0002473000000000, 0.0014151900000000 ] - [ 0.0020349500000000, 0.0002473000000000, 0.0014151900000000 ] - [ -0.0031943800000000, -0.0002111100000000, 0.0020785300000000 ] - [ -0.0140409000000000, 0.0000000000000000, -0.0079381700000000 ] - [ -0.0048496200000000, -0.0018183000000000, -0.0015261700000000 ] - [ -0.0033749500000000, 0.0000000000000000, -0.0013322900000000 ] - [ -0.0048496200000000, 0.0018183000000000, -0.0015261700000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0135842300000000, 0.0000000000000000, 0.0015342800000000 ] - [ -0.0050827900000000, -0.0012604900000000, -0.0011585500000000 ] - [ -0.0031009400000000, 0.0000000000000000, -0.0006472500000000 ] - [ -0.0050827900000000, 0.0012604900000000, -0.0011585500000000 ] - [ 0.0000601000000000, -0.0005883000000000, 0.0004154300000000 ] - [ 0.0019206500000000, -0.0002384200000000, 0.0003201600000000 ] - [ 0.0019206500000000, 0.0002384200000000, 0.0003201600000000 ] - [ 0.0000601000000000, 0.0005883000000000, 0.0004154300000000 ] - [ -0.0022442000000000, 0.0000000000000000, 0.0002691700000000 ] - [ -0.0023996900000000, 0.0004008100000000, 0.0003047400000000 ] - [ -0.0024934200000000, 0.0000000000000000, 0.0005693000000000 ] - [ -0.0023996900000000, -0.0004008100000000, 0.0003047400000000 ] - [ 0.0034672500000000, 0.0002492800000000, -0.0005812700000000 ] - [ 0.0032635400000000, 0.0000037000000000, -0.0004852200000000 ] - [ 0.0032635400000000, -0.0000037000000000, -0.0004852200000000 ] - [ 0.0034672500000000, -0.0002492800000000, -0.0005812700000000 ] - [ -0.0017150100000000, 0.0000000000000000, -0.0002951900000000 ] - [ -0.0011618700000000, -0.0002634600000000, 0.0004140900000000 ] - [ -0.0004942400000000, 0.0000000000000000, 0.0006620000000000 ] - [ -0.0011618700000000, 0.0002634600000000, 0.0004140900000000 ] - [ -0.0019402900000000, 0.0001321000000000, 0.0001241400000000 ] - [ -0.0000363700000000, -0.0002059000000000, -0.0006461000000000 ] - [ -0.0000363700000000, 0.0002059000000000, -0.0006461000000000 ] - [ -0.0019402900000000, -0.0001321000000000, 0.0001241400000000 ] - [ 0.0014339700000000, 0.0000000000000000, 0.0049675700000000 ] - [ -0.0005856900000000, 0.0010646100000000, 0.0001316400000000 ] - [ -0.0000477300000000, 0.0000000000000000, -0.0006420400000000 ] - [ -0.0005856900000000, -0.0010646100000000, 0.0001316400000000 ] - [ 0.0034490200000000, 0.0054783000000000, -0.0045897100000000 ] - [ 0.0009187700000000, 0.0008820600000000, 0.0000082400000000 ] - [ 0.0009187700000000, -0.0008820600000000, 0.0000082400000000 ] - [ 0.0034490200000000, -0.0054783000000000, -0.0045897100000000 ] - [ 0.0839127400000000, 0.0000000000000000, -0.0014947000000000 ] - [ 0.0038380600000000, -0.0003328000000000, -0.0043396400000000 ] - [ 0.0014223400000000, 0.0000000000000000, -0.0035811700000000 ] - [ 0.0038380600000000, 0.0003328000000000, -0.0043396400000000 ] - [ -0.0096034300000000, 0.0118114800000000, 0.0072520000000000 ] - [ -0.0005760200000000, 0.0008546100000000, 0.0035779100000000 ] - [ -0.0005760200000000, -0.0008546100000000, 0.0035779100000000 ] - [ -0.0096034300000000, -0.0118114800000000, 0.0072520000000000 ] - [ 0.0000534400000000, 0.0000000000000000, 0.0031537800000000 ] - [ 0.0002741100000000, 0.0001000200000000, 0.0032617500000000 ] - [ 0.0005810700000000, 0.0000000000000000, 0.0032958700000000 ] - [ 0.0002741100000000, -0.0001000200000000, 0.0032617500000000 ] - [ -0.0011902200000000, -0.0000991200000000, -0.0030992100000000 ] - [ -0.0011418400000000, -0.0002282700000000, -0.0031637500000000 ] - [ -0.0011418400000000, 0.0002282700000000, -0.0031637500000000 ] - [ -0.0011902200000000, 0.0000991200000000, -0.0030992100000000 ] - [ -0.0007021700000000, -0.0047159100000000, -0.0048555200000000 ] - [ 0.0002333200000000, -0.0004101700000000, 0.0001418800000000 ] - [ 0.0002333200000000, 0.0004101700000000, 0.0001418800000000 ] - [ -0.0007021700000000, 0.0047159100000000, -0.0048555200000000 ] - [ -0.0161453500000000, 0.0000000000000000, -0.0018868600000000 ] - [ -0.0014964800000000, 0.0005625300000000, -0.0005275700000000 ] - [ -0.0004374800000000, 0.0000000000000000, -0.0001157500000000 ] - [ -0.0014964800000000, -0.0005625300000000, -0.0005275700000000 ] - [ -0.0004308200000000, 0.0002883700000000, 0.0004737900000000 ] - [ -0.0001406700000000, 0.0003094200000000, 0.0002468900000000 ] - [ -0.0001406700000000, -0.0003094200000000, 0.0002468900000000 ] - [ -0.0004308200000000, -0.0002883700000000, 0.0004737900000000 ] - [ 0.0014604100000000, 0.0000000000000000, 0.0022551000000000 ] - [ 0.0014062700000000, -0.0011927800000000, 0.0023591000000000 ] - [ 0.0002828800000000, 0.0000000000000000, 0.0002068300000000 ] - [ 0.0014062700000000, 0.0011927800000000, 0.0023591000000000 ] - [ 0.0009105300000000, -0.0007050500000000, -0.0013812000000000 ] - [ 0.0000567500000000, -0.0002317500000000, -0.0025438800000000 ] - [ 0.0000567500000000, 0.0002317500000000, -0.0025438800000000 ] - [ 0.0009105300000000, 0.0007050500000000, -0.0013812000000000 ] - [ -0.0008441800000000, 0.0000000000000000, 0.0036135800000000 ] - [ -0.0003032500000000, 0.0003876400000000, 0.0029728400000000 ] - [ 0.0000599300000000, 0.0000000000000000, 0.0026484100000000 ] - [ -0.0003032500000000, -0.0003876400000000, 0.0029728400000000 ] - [ -0.0068856000000000, -0.0017381800000000, 0.0035783800000000 ] - [ -0.0007501900000000, 0.0012102300000000, 0.0028532800000000 ] - [ -0.0007501900000000, -0.0012102300000000, 0.0028532800000000 ] - [ -0.0068856000000000, 0.0017381800000000, 0.0035783800000000 ] - [ 0.0039157400000000, 0.0000000000000000, -0.0054673900000000 ] - [ 0.0018198500000000, -0.0012289200000000, -0.0037874500000000 ] - [ 0.0005635200000000, 0.0000000000000000, -0.0027429800000000 ] - [ 0.0018198500000000, 0.0012289200000000, -0.0037874500000000 ] - [ 0.0000852600000000, 0.0000000000000000, 0.0024684500000000 ] - [ -0.0000789800000000, 0.0005797000000000, 0.0028238700000000 ] - [ -0.0008550300000000, 0.0000000000000000, 0.0035352800000000 ] - [ -0.0000789800000000, -0.0005797000000000, 0.0028238700000000 ] - [ 0.0021200200000000, 0.0001127500000000, -0.0034745100000000 ] - [ 0.0015462900000000, 0.0000563600000000, -0.0036766500000000 ] - [ 0.0015462900000000, -0.0000563600000000, -0.0036766500000000 ] - [ 0.0021200200000000, -0.0001127500000000, -0.0034745100000000 ] - [ -0.0211890600000000, 0.0000000000000000, -0.0099312400000000 ] - [ -0.0023257200000000, -0.0048461500000000, -0.0020932300000000 ] - [ -0.0011422800000000, 0.0000000000000000, -0.0034393500000000 ] - [ -0.0023257200000000, 0.0048461500000000, -0.0020932300000000 ] - [ -0.0137740600000000, 0.0000438300000000, 0.0034207500000000 ] - [ -0.0000080900000000, -0.0001655100000000, 0.0037941900000000 ] - [ -0.0000080900000000, 0.0001655100000000, 0.0037941900000000 ] - [ -0.0137740600000000, -0.0000438300000000, 0.0034207500000000 ] - [ 0.0004618500000000, -0.0001822200000000, -0.0002654500000000 ] - [ 0.0021941200000000, 0.0002903300000000, -0.0011393900000000 ] - [ 0.0021941200000000, -0.0002903300000000, -0.0011393900000000 ] - [ 0.0004618500000000, 0.0001822200000000, -0.0002654500000000 ] - [ -0.0032087300000000, 0.0000000000000000, -0.0000385100000000 ] - [ -0.0034646000000000, -0.0003796400000000, 0.0007451900000000 ] - [ -0.0034298900000000, 0.0000000000000000, 0.0010416300000000 ] - [ -0.0034646000000000, 0.0003796400000000, 0.0007451900000000 ] - [ 0.0095275600000000, -0.0002553100000000, 0.0004186800000000 ] - [ 0.0042930200000000, 0.0002398200000000, 0.0010794400000000 ] - [ 0.0042930200000000, -0.0002398200000000, 0.0010794400000000 ] - [ 0.0095275600000000, 0.0002553100000000, 0.0004186800000000 ] - [ 0.0076706900000000, 0.0000000000000000, 0.0053643600000000 ] - [ -0.0014642300000000, 0.0018145200000000, -0.0009770000000000 ] - [ -0.0029462500000000, 0.0000000000000000, -0.0011693700000000 ] - [ -0.0014642300000000, -0.0018145200000000, -0.0009770000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0028093900000000, -0.0047733400000000, -0.0005501000000000 ] - [ -0.0005228000000000, 0.0014900700000000, -0.0000132400000000 ] - [ -0.0027905200000000, 0.0017643300000000, -0.0005562100000000 ] - [ -0.0050570300000000, 0.0015005500000000, -0.0011039700000000 ] - [ 0.0024426500000000, -0.0016275300000000, 0.0008159200000000 ] - [ 0.0028447400000000, 0.0016270600000000, 0.0006096800000000 ] - [ 0.0027432900000000, 0.0016309800000000, 0.0004998400000000 ] - [ 0.0031464500000000, -0.0016219700000000, 0.0002877100000000 ] - [ -0.0027945400000000, -0.0018728300000000, 0.0005585600000000 ] - [ -0.0028219600000000, 0.0002919700000000, 0.0007773800000000 ] - [ -0.0027937500000000, 0.0014657100000000, 0.0005558400000000 ] - [ -0.0027660000000000, 0.0002986800000000, 0.0003416800000000 ] - [ 0.0026703300000000, -0.0013203900000000, -0.0005141800000000 ] - [ 0.0027217200000000, 0.0014012500000000, -0.0000918600000000 ] - [ 0.0028675800000000, 0.0014019900000000, -0.0010152800000000 ] - [ 0.0029170500000000, -0.0013150600000000, -0.0005904200000000 ] - [ -0.0002951700000000, -0.0013612000000000, 0.0006808400000000 ] - [ 0.0002191200000000, 0.0002022000000000, 0.0015876400000000 ] - [ -0.0002949000000000, 0.0010022700000000, 0.0006842400000000 ] - [ -0.0008070400000000, 0.0002045600000000, -0.0002191300000000 ] - [ 0.0022785000000000, -0.0011649100000000, -0.0022844600000000 ] - [ 0.0004503000000000, 0.0008993800000000, -0.0011126800000000 ] - [ 0.0001417700000000, 0.0009017800000000, -0.0002537500000000 ] - [ -0.0016703100000000, -0.0011594600000000, 0.0009199300000000 ] - [ -0.0002920800000000, -0.0103248300000000, -0.0007046900000000 ] - [ -0.0041166300000000, 0.0111593000000000, 0.0064053300000000 ] - [ -0.0002969300000000, 0.0035352800000000, -0.0006807100000000 ] - [ 0.0034979600000000, 0.0110808300000000, -0.0077341800000000 ] - [ -0.0031494200000000, -0.0008176000000000, -0.0033233400000000 ] - [ 0.0000480700000000, 0.0019355000000000, 0.0001222000000000 ] - [ 0.0005382200000000, 0.0019403500000000, 0.0012445000000000 ] - [ 0.0037194800000000, -0.0007697100000000, 0.0046977300000000 ] - [ 0.0008964600000000, -0.0800127500000000, -0.0039945000000000 ] - [ 0.0005412400000000, 0.0079924900000000, -0.0043721500000000 ] - [ 0.0008544200000000, 0.0033911100000000, -0.0033173800000000 ] - [ 0.0011693100000000, 0.0079102400000000, -0.0022763100000000 ] - [ -0.0126260900000000, 0.0022589900000000, 0.0037524400000000 ] - [ -0.0017136700000000, 0.0022505900000000, 0.0031563700000000 ] - [ -0.0000061400000000, 0.0022541700000000, 0.0034685100000000 ] - [ 0.0108437700000000, 0.0023097400000000, 0.0028584900000000 ] - [ 0.0008566200000000, -0.0013019300000000, 0.0033172900000000 ] - [ 0.0009542000000000, 0.0001140600000000, 0.0030493500000000 ] - [ 0.0008560800000000, 0.0010583600000000, 0.0033151300000000 ] - [ 0.0007580900000000, 0.0001173500000000, 0.0035829100000000 ] - [ -0.0007564500000000, -0.0010388900000000, -0.0032257200000000 ] - [ -0.0006272100000000, 0.0010484400000000, -0.0032294400000000 ] - [ -0.0010842000000000, 0.0010506500000000, -0.0033980000000000 ] - [ -0.0009542900000000, -0.0010365600000000, -0.0034009400000000 ] - [ 0.0064380700000000, 0.0003115800000000, 0.0050064500000000 ] - [ 0.0007928600000000, 0.0017752100000000, 0.0005684800000000 ] - [ -0.0008903600000000, 0.0017756100000000, -0.0002752700000000 ] - [ -0.0065114800000000, 0.0003419300000000, -0.0047080000000000 ] - [ 0.0001179000000000, -0.0015654200000000, -0.0001376900000000 ] - [ -0.0011296600000000, 0.0004541400000000, -0.0007871900000000 ] - [ 0.0000519500000000, 0.0015219300000000, -0.0001449800000000 ] - [ 0.0012317400000000, 0.0004649100000000, 0.0004952600000000 ] - [ -0.0003469600000000, -0.0012119400000000, 0.0001189100000000 ] - [ -0.0003910400000000, 0.0012821100000000, 0.0003883200000000 ] - [ 0.0002832300000000, 0.0012840100000000, -0.0006788700000000 ] - [ 0.0002408800000000, -0.0012073100000000, -0.0004084300000000 ] - [ 0.0000484200000000, -0.0035021300000000, 0.0001470300000000 ] - [ -0.0005083500000000, 0.0014127100000000, -0.0021094400000000 ] - [ 0.0000520900000000, 0.0015766300000000, 0.0001439700000000 ] - [ 0.0006097200000000, 0.0014145000000000, 0.0023994200000000 ] - [ 0.0001389800000000, 0.0008227300000000, -0.0021040500000000 ] - [ -0.0000561500000000, -0.0008255700000000, -0.0024644300000000 ] - [ -0.0004000200000000, -0.0008239900000000, -0.0028820500000000 ] - [ -0.0005963900000000, 0.0008157900000000, -0.0032589100000000 ] - [ 0.0002248100000000, 0.0023459300000000, 0.0026752400000000 ] - [ -0.0006030100000000, -0.0004534600000000, 0.0013129600000000 ] - [ 0.0002268100000000, -0.0014494600000000, 0.0026741400000000 ] - [ 0.0010503800000000, -0.0004524800000000, 0.0040328200000000 ] - [ -0.0009993400000000, 0.0084929400000000, 0.0013222200000000 ] - [ -0.0009606600000000, -0.0028516700000000, 0.0034197600000000 ] - [ 0.0004957500000000, -0.0028460300000000, 0.0019430900000000 ] - [ 0.0007221000000000, 0.0082686200000000, 0.0038144300000000 ] - [ 0.0002233900000000, 0.0032891600000000, -0.0026685500000000 ] - [ 0.0020875500000000, -0.0007031900000000, -0.0035144700000000 ] - [ 0.0002300300000000, -0.0017332300000000, -0.0026771700000000 ] - [ -0.0016257700000000, -0.0007087200000000, -0.0018354900000000 ] - [ -0.0010168300000000, 0.0030905400000000, 0.0035938800000000 ] - [ -0.0018450000000000, -0.0006553900000000, 0.0047314200000000 ] - [ -0.0010157600000000, -0.0018382000000000, 0.0035961800000000 ] - [ -0.0001882800000000, -0.0006583300000000, 0.0024621500000000 ] - [ 0.0008857000000000, 0.0012632100000000, -0.0039123700000000 ] - [ 0.0010846500000000, -0.0012615500000000, -0.0038917200000000 ] - [ 0.0009450000000000, -0.0012638600000000, -0.0033021700000000 ] - [ 0.0011435800000000, 0.0012579500000000, -0.0032811300000000 ] - [ -0.0010486900000000, 0.0187753700000000, -0.0035905400000000 ] - [ 0.0021280200000000, -0.0039832000000000, -0.0008984400000000 ] - [ -0.0010112500000000, -0.0033397200000000, -0.0035928700000000 ] - [ -0.0041287700000000, -0.0040047800000000, -0.0062746600000000 ] - [ 0.0019850800000000, 0.0113511300000000, 0.0033405700000000 ] - [ 0.0008116800000000, -0.0067911200000000, 0.0034230300000000 ] - [ 0.0012220600000000, -0.0067667300000000, 0.0037628100000000 ] - [ -0.0001405900000000, 0.0105233300000000, 0.0047064600000000 ] - [ 0.0033066200000000, 0.0019807500000000, 0.0012306800000000 ] - [ 0.0034900900000000, -0.0019276800000000, -0.0008366000000000 ] - [ 0.0028315200000000, -0.0019326100000000, -0.0016665100000000 ] - [ 0.0030218300000000, 0.0019750200000000, -0.0037451100000000 ] - [ -0.0031587200000000, 0.0021828600000000, 0.0012483900000000 ] - [ -0.0021019200000000, 0.0001889600000000, -0.0017515300000000 ] - [ -0.0031584800000000, -0.0023912800000000, 0.0012478800000000 ] - [ -0.0042120600000000, 0.0001854400000000, 0.0042363200000000 ] - [ 0.0026487000000000, 0.0022881600000000, 0.0012882900000000 ] - [ 0.0028747200000000, -0.0022401400000000, 0.0015703300000000 ] - [ 0.0034418600000000, -0.0022471900000000, 0.0009328900000000 ] - [ 0.0036570000000000, 0.0022511500000000, 0.0012178000000000 ] - [ -0.0031368000000000, 0.0072707600000000, -0.0012287000000000 ] - [ -0.0054295000000000, -0.0019344200000000, -0.0017596000000000 ] - [ -0.0031627200000000, -0.0026957200000000, -0.0012512200000000 ] - [ -0.0009011100000000, -0.0019398800000000, -0.0007403000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0052694300000000, 0.0000000000000000, -0.0040631200000000 ] - [ -0.0046580900000000, -0.0021638100000000, -0.0033520700000000 ] - [ -0.0028244200000000, 0.0000000000000000, -0.0011260900000000 ] - [ -0.0046580900000000, 0.0021638100000000, -0.0033520700000000 ] - [ 0.0030898400000000, 0.0003074900000000, -0.0014366600000000 ] - [ 0.0028339700000000, 0.0002420700000000, -0.0003371700000000 ] - [ 0.0028339700000000, -0.0002420700000000, -0.0003371700000000 ] - [ 0.0030898400000000, -0.0003074900000000, -0.0014366600000000 ] - [ -0.0022141000000000, 0.0000000000000000, 0.0040050500000000 ] - [ -0.0025029700000000, -0.0008335900000000, 0.0026471900000000 ] - [ -0.0026804600000000, 0.0000000000000000, 0.0012451400000000 ] - [ -0.0025029700000000, 0.0008335900000000, 0.0026471900000000 ] - [ 0.0030630300000000, 0.0005239700000000, 0.0024586200000000 ] - [ 0.0028723700000000, 0.0004697200000000, 0.0007536400000000 ] - [ 0.0028723700000000, -0.0004697200000000, 0.0007536400000000 ] - [ 0.0030630300000000, -0.0005239700000000, 0.0024586200000000 ] - [ 0.0002921400000000, 0.0000000000000000, 0.0013591200000000 ] - [ 0.0000653700000000, 0.0002743300000000, 0.0010363600000000 ] - [ -0.0002439500000000, 0.0000000000000000, 0.0007964400000000 ] - [ 0.0000653700000000, -0.0002743300000000, 0.0010363600000000 ] - [ -0.0009512800000000, -0.0003579400000000, 0.0007965000000000 ] - [ 0.0002009200000000, -0.0004026800000000, -0.0004807200000000 ] - [ 0.0002009200000000, 0.0004026800000000, -0.0004807200000000 ] - [ -0.0009512800000000, 0.0003579400000000, 0.0007965000000000 ] - [ -0.0073190700000000, 0.0000000000000000, 0.0151658200000000 ] - [ -0.0039256400000000, 0.0093928800000000, 0.0059569800000000 ] - [ -0.0003483600000000, 0.0000000000000000, -0.0006710600000000 ] - [ -0.0039256400000000, -0.0093928800000000, 0.0059569800000000 ] - [ 0.0038322400000000, -0.0058384200000000, 0.0051169200000000 ] - [ 0.0003863000000000, -0.0004421900000000, 0.0004558600000000 ] - [ 0.0003863000000000, 0.0004421900000000, 0.0004558600000000 ] - [ 0.0038322400000000, 0.0058384200000000, 0.0051169200000000 ] - [ 0.0000566800000000, 0.0000000000000000, -0.0867490800000000 ] - [ 0.0018943900000000, 0.0010427000000000, -0.0086676900000000 ] - [ 0.0011276300000000, 0.0000000000000000, -0.0046542600000000 ] - [ 0.0018943900000000, -0.0010427000000000, -0.0086676900000000 ] - [ -0.0047326100000000, 0.0004164100000000, -0.0036429000000000 ] - [ -0.0011187500000000, -0.0001574100000000, 0.0021254900000000 ] - [ -0.0011187500000000, 0.0001574100000000, 0.0021254900000000 ] - [ -0.0047326100000000, -0.0004164100000000, -0.0036429000000000 ] - [ 0.0006977100000000, 0.0000000000000000, 0.0049247500000000 ] - [ 0.0008059800000000, -0.0002662400000000, 0.0043408900000000 ] - [ 0.0008393000000000, 0.0000000000000000, 0.0038335400000000 ] - [ 0.0008059800000000, 0.0002662400000000, 0.0043408900000000 ] - [ -0.0006399100000000, -0.0000857500000000, -0.0015263000000000 ] - [ -0.0007059200000000, -0.0000839400000000, -0.0023903100000000 ] - [ -0.0007059200000000, 0.0000839400000000, -0.0023903100000000 ] - [ -0.0006399100000000, 0.0000857500000000, -0.0015263000000000 ] - [ 0.0066029700000000, 0.0045270100000000, 0.0029382500000000 ] - [ 0.0004090100000000, 0.0005193200000000, -0.0001464000000000 ] - [ 0.0004090100000000, -0.0005193200000000, -0.0001464000000000 ] - [ 0.0066029700000000, -0.0045270100000000, 0.0029382500000000 ] - [ 0.0097421400000000, 0.0000000000000000, 0.0013014600000000 ] - [ -0.0002494600000000, -0.0008063600000000, -0.0005884000000000 ] - [ -0.0003113900000000, 0.0000000000000000, -0.0002691600000000 ] - [ -0.0002494600000000, 0.0008063600000000, -0.0005884000000000 ] - [ -0.0011582100000000, 0.0004181500000000, 0.0006913200000000 ] - [ -0.0006362000000000, 0.0003744200000000, 0.0003116100000000 ] - [ -0.0006362000000000, -0.0003744200000000, 0.0003116100000000 ] - [ -0.0011582100000000, -0.0004181500000000, 0.0006913200000000 ] - [ -0.0002277600000000, 0.0000000000000000, 0.0038334600000000 ] - [ 0.0004340200000000, -0.0016604800000000, 0.0024175900000000 ] - [ 0.0000094700000000, 0.0000000000000000, 0.0003707600000000 ] - [ 0.0004340200000000, 0.0016604800000000, 0.0024175900000000 ] - [ -0.0007586500000000, 0.0006903400000000, -0.0044519500000000 ] - [ -0.0002574000000000, 0.0003559500000000, -0.0030395700000000 ] - [ -0.0002574000000000, -0.0003559500000000, -0.0030395700000000 ] - [ -0.0007586500000000, -0.0006903400000000, -0.0044519500000000 ] - [ -0.0016133900000000, 0.0000000000000000, -0.0010103300000000 ] - [ -0.0006820600000000, -0.0007694300000000, 0.0008903300000000 ] - [ -0.0001549800000000, 0.0000000000000000, 0.0022496300000000 ] - [ -0.0006820600000000, 0.0007694300000000, 0.0008903300000000 ] - [ -0.0000700400000000, -0.0026409200000000, 0.0102775900000000 ] - [ -0.0007047900000000, 0.0014388200000000, 0.0033734100000000 ] - [ -0.0007047900000000, -0.0014388200000000, 0.0033734100000000 ] - [ -0.0000700400000000, 0.0026409200000000, 0.0102775900000000 ] - [ 0.0029094600000000, 0.0000000000000000, -0.0015606700000000 ] - [ 0.0014480100000000, -0.0004284100000000, -0.0020944500000000 ] - [ 0.0005226100000000, 0.0000000000000000, -0.0023747200000000 ] - [ 0.0014480100000000, 0.0004284100000000, -0.0020944500000000 ] - [ -0.0000863100000000, 0.0000000000000000, 0.0006291100000000 ] - [ -0.0003714500000000, 0.0010798900000000, 0.0017141700000000 ] - [ -0.0009478100000000, 0.0000000000000000, 0.0029787100000000 ] - [ -0.0003714500000000, -0.0010798900000000, 0.0017141700000000 ] - [ 0.0012170300000000, -0.0000609900000000, -0.0051757200000000 ] - [ 0.0012263700000000, -0.0000823800000000, -0.0043292600000000 ] - [ 0.0012263700000000, 0.0000823800000000, -0.0043292600000000 ] - [ 0.0012170300000000, 0.0000609900000000, -0.0051757200000000 ] - [ 0.0002244600000000, 0.0000000000000000, 0.0152963000000000 ] - [ -0.0015933600000000, 0.0025374300000000, -0.0000887300000000 ] - [ -0.0007881400000000, 0.0000000000000000, -0.0027808400000000 ] - [ -0.0015933600000000, -0.0025374300000000, -0.0000887300000000 ] - [ 0.0025502700000000, -0.0056778400000000, 0.0179087300000000 ] - [ 0.0005487900000000, -0.0021036800000000, 0.0058592900000000 ] - [ 0.0005487900000000, 0.0021036800000000, 0.0058592900000000 ] - [ 0.0025502700000000, 0.0056778400000000, 0.0179087300000000 ] - [ 0.0026339100000000, 0.0009154900000000, -0.0068884400000000 ] - [ 0.0027290600000000, 0.0009794300000000, -0.0023459300000000 ] - [ 0.0027290600000000, -0.0009794300000000, -0.0023459300000000 ] - [ 0.0026339100000000, -0.0009154900000000, -0.0068884400000000 ] - [ -0.0017167500000000, 0.0000000000000000, -0.0051717000000000 ] - [ -0.0022590300000000, -0.0004289700000000, -0.0024208300000000 ] - [ -0.0029391500000000, 0.0000000000000000, 0.0003062900000000 ] - [ -0.0022590300000000, 0.0004289700000000, -0.0024208300000000 ] - [ 0.0038730100000000, 0.0022366000000000, 0.0035412600000000 ] - [ 0.0036522500000000, 0.0010157500000000, 0.0017288500000000 ] - [ 0.0036522500000000, -0.0010157500000000, 0.0017288500000000 ] - [ 0.0038730100000000, -0.0022366000000000, 0.0035412600000000 ] - [ -0.0101443400000000, 0.0000000000000000, 0.0017977200000000 ] - [ -0.0049402400000000, -0.0019522800000000, 0.0015217200000000 ] - [ -0.0034978800000000, 0.0000000000000000, -0.0005804400000000 ] - [ -0.0049402400000000, 0.0019522800000000, 0.0015217200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003539100000000, 0.0000000000000000, 0.0029678800000000 ] - [ -0.0009185800000000, 0.0021639700000000, 0.0022488400000000 ] - [ -0.0027610400000000, 0.0000000000000000, 0.0000149200000000 ] - [ -0.0009185800000000, -0.0021639700000000, 0.0022488400000000 ] - [ 0.0025044900000000, -0.0003097000000000, 0.0025426400000000 ] - [ 0.0027576600000000, -0.0002424700000000, 0.0014466400000000 ] - [ 0.0027576600000000, 0.0002424700000000, 0.0014466400000000 ] - [ 0.0025044900000000, 0.0003097000000000, 0.0025426400000000 ] - [ -0.0033733400000000, 0.0000000000000000, -0.0028832700000000 ] - [ -0.0030865200000000, 0.0008367100000000, -0.0015371500000000 ] - [ -0.0029072900000000, 0.0000000000000000, -0.0001364600000000 ] - [ -0.0030865200000000, -0.0008367100000000, -0.0015371500000000 ] - [ 0.0025284600000000, -0.0005178800000000, -0.0035657300000000 ] - [ 0.0027184300000000, -0.0004679700000000, -0.0018635400000000 ] - [ 0.0027184300000000, 0.0004679700000000, -0.0018635400000000 ] - [ 0.0025284600000000, 0.0005178800000000, -0.0035657300000000 ] - [ -0.0008830800000000, 0.0000000000000000, -0.0000021500000000 ] - [ -0.0006548400000000, -0.0002741800000000, 0.0003264600000000 ] - [ -0.0003484400000000, 0.0000000000000000, 0.0005659800000000 ] - [ -0.0006548400000000, 0.0002741800000000, 0.0003264600000000 ] - [ 0.0015458000000000, 0.0003585400000000, -0.0021551900000000 ] - [ 0.0003915600000000, 0.0004032900000000, -0.0008810100000000 ] - [ 0.0003915600000000, -0.0004032900000000, -0.0008810100000000 ] - [ 0.0015458000000000, -0.0003585400000000, -0.0021551900000000 ] - [ 0.0066122000000000, 0.0000000000000000, -0.0163084200000000 ] - [ 0.0033210100000000, -0.0093654300000000, -0.0072864800000000 ] - [ -0.0002415400000000, 0.0000000000000000, -0.0006977000000000 ] - [ 0.0033210100000000, 0.0093654300000000, -0.0072864800000000 ] - [ -0.0032802700000000, 0.0058740600000000, -0.0037630500000000 ] - [ 0.0002034600000000, 0.0004402600000000, 0.0009121800000000 ] - [ 0.0002034600000000, -0.0004402600000000, 0.0009121800000000 ] - [ -0.0032802700000000, -0.0058740600000000, -0.0037630500000000 ] - [ 0.0023059100000000, 0.0000000000000000, 0.0794002600000000 ] - [ -0.0001806900000000, -0.0010519300000000, 0.0020239800000000 ] - [ 0.0005873300000000, 0.0000000000000000, -0.0019792800000000 ] - [ -0.0001806900000000, 0.0010519300000000, 0.0020239800000000 ] - [ 0.0030800200000000, -0.0004780900000000, 0.0102453000000000 ] - [ -0.0005989800000000, 0.0001534200000000, 0.0045076900000000 ] - [ -0.0005989800000000, -0.0001534200000000, 0.0045076900000000 ] - [ 0.0030800200000000, 0.0004780900000000, 0.0102453000000000 ] - [ 0.0010175600000000, 0.0000000000000000, 0.0017080900000000 ] - [ 0.0009091500000000, 0.0002676200000000, 0.0022920000000000 ] - [ 0.0008773000000000, 0.0000000000000000, 0.0027992200000000 ] - [ 0.0009091500000000, -0.0002676200000000, 0.0022920000000000 ] - [ -0.0010746600000000, 0.0000880700000000, -0.0051054100000000 ] - [ -0.0010111400000000, 0.0000840100000000, -0.0042422700000000 ] - [ -0.0010111400000000, -0.0000840100000000, -0.0042422700000000 ] - [ -0.0010746600000000, -0.0000880700000000, -0.0051054100000000 ] - [ -0.0066751000000000, -0.0045145800000000, -0.0026589800000000 ] - [ -0.0005111800000000, -0.0005191100000000, 0.0004350900000000 ] - [ -0.0005111800000000, 0.0005191100000000, 0.0004350900000000 ] - [ -0.0066751000000000, 0.0045145800000000, -0.0026589800000000 ] - [ -0.0096388800000000, 0.0000000000000000, -0.0016066200000000 ] - [ 0.0003521700000000, 0.0008021900000000, 0.0003022000000000 ] - [ 0.0004147100000000, 0.0000000000000000, -0.0000188100000000 ] - [ 0.0003521700000000, -0.0008021900000000, 0.0003022000000000 ] - [ 0.0010498500000000, -0.0004136900000000, -0.0009847800000000 ] - [ 0.0005326200000000, -0.0003753000000000, -0.0006070000000000 ] - [ 0.0005326200000000, 0.0003753000000000, -0.0006070000000000 ] - [ 0.0010498500000000, 0.0004136900000000, -0.0009847800000000 ] - [ 0.0003371800000000, 0.0000000000000000, -0.0035527800000000 ] - [ -0.0003302400000000, 0.0016612700000000, -0.0021256500000000 ] - [ 0.0000935700000000, 0.0000000000000000, -0.0000802700000000 ] - [ -0.0003302400000000, -0.0016612700000000, -0.0021256500000000 ] - [ 0.0003127100000000, -0.0006913600000000, -0.0009080800000000 ] - [ -0.0001953000000000, -0.0003593900000000, -0.0023144000000000 ] - [ -0.0001953000000000, 0.0003593900000000, -0.0023144000000000 ] - [ 0.0003127100000000, 0.0006913600000000, -0.0009080800000000 ] - [ 0.0020442600000000, 0.0000000000000000, 0.0063588200000000 ] - [ 0.0011289900000000, 0.0007653200000000, 0.0044672700000000 ] - [ 0.0006074000000000, 0.0000000000000000, 0.0031085400000000 ] - [ 0.0011289900000000, -0.0007653200000000, 0.0044672700000000 ] - [ -0.0002376400000000, 0.0028701000000000, -0.0050988500000000 ] - [ 0.0002545200000000, -0.0014439600000000, 0.0019815200000000 ] - [ 0.0002545200000000, 0.0014439600000000, 0.0019815200000000 ] - [ -0.0002376400000000, -0.0028701000000000, -0.0050988500000000 ] - [ -0.0024560900000000, 0.0000000000000000, -0.0037747500000000 ] - [ -0.0009973400000000, 0.0004341800000000, -0.0032563400000000 ] - [ -0.0000705200000000, 0.0000000000000000, -0.0029851300000000 ] - [ -0.0009973400000000, -0.0004341800000000, -0.0032563400000000 ] - [ -0.0019468500000000, 0.0000000000000000, 0.0065688000000000 ] - [ -0.0016561200000000, -0.0010820200000000, 0.0054869500000000 ] - [ -0.0010769400000000, 0.0000000000000000, 0.0042224300000000 ] - [ -0.0016561200000000, 0.0010820200000000, 0.0054869500000000 ] - [ 0.0008087800000000, 0.0000612600000000, -0.0020231500000000 ] - [ 0.0007961300000000, 0.0000803200000000, -0.0028707300000000 ] - [ 0.0007961300000000, -0.0000803200000000, -0.0028707300000000 ] - [ 0.0008087800000000, -0.0000612600000000, -0.0020231500000000 ] - [ -0.0028591400000000, 0.0000000000000000, -0.0227443600000000 ] - [ -0.0004264700000000, -0.0025240900000000, -0.0071339000000000 ] - [ -0.0012349200000000, 0.0000000000000000, -0.0044205200000000 ] - [ -0.0004264700000000, 0.0025240900000000, -0.0071339000000000 ] - [ -0.0006790400000000, 0.0063765300000000, -0.0101360600000000 ] - [ 0.0014757200000000, 0.0021037200000000, 0.0013451800000000 ] - [ 0.0014757200000000, -0.0021037200000000, 0.0013451800000000 ] - [ -0.0006790400000000, -0.0063765300000000, -0.0101360600000000 ] - [ 0.0036948300000000, -0.0009260200000000, 0.0043960100000000 ] - [ 0.0035999500000000, -0.0009836400000000, -0.0001543100000000 ] - [ 0.0035999500000000, 0.0009836400000000, -0.0001543100000000 ] - [ 0.0036948300000000, 0.0009260200000000, 0.0043960100000000 ] - [ -0.0046035400000000, 0.0000000000000000, 0.0076441500000000 ] - [ -0.0040665300000000, 0.0004202500000000, 0.0049200700000000 ] - [ -0.0033875000000000, 0.0000000000000000, 0.0021937000000000 ] - [ -0.0040665300000000, -0.0004202500000000, 0.0049200700000000 ] - [ 0.0024506500000000, -0.0022197500000000, -0.0010500700000000 ] - [ 0.0026718200000000, -0.0010152100000000, 0.0007693100000000 ] - [ 0.0026718200000000, 0.0010152100000000, 0.0007693100000000 ] - [ 0.0024506500000000, 0.0022197500000000, -0.0010500700000000 ] - [ 0.0038379800000000, 0.0000000000000000, -0.0042561700000000 ] - [ -0.0013895300000000, 0.0019552700000000, -0.0040205600000000 ] - [ -0.0028295600000000, 0.0000000000000000, -0.0019194000000000 ] - [ -0.0013895300000000, -0.0019552700000000, -0.0040205600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0038099300000000, -0.0008756000000000, -0.0062956200000000 ] - [ -0.0038099300000000, 0.0008756000000000, -0.0062956200000000 ] - [ -0.0034844200000000, 0.0003943300000000, -0.0011796400000000 ] - [ -0.0034844200000000, -0.0003943300000000, -0.0011796400000000 ] - [ 0.0177878100000000, 0.0000000000000000, -0.0057405000000000 ] - [ 0.0094158500000000, 0.0070444400000000, -0.0014809500000000 ] - [ 0.0029244300000000, 0.0000000000000000, 0.0005033200000000 ] - [ 0.0094158500000000, -0.0070444400000000, -0.0014809500000000 ] - [ -0.0024405600000000, 0.0003286800000000, -0.0002291700000000 ] - [ -0.0024405600000000, -0.0003286800000000, -0.0002291700000000 ] - [ -0.0025081900000000, -0.0002377700000000, 0.0005260500000000 ] - [ -0.0025081900000000, 0.0002377700000000, 0.0005260500000000 ] - [ 0.0032047800000000, 0.0000000000000000, -0.0024823900000000 ] - [ 0.0027124000000000, -0.0008166300000000, -0.0011418200000000 ] - [ 0.0026727000000000, 0.0000000000000000, -0.0005657900000000 ] - [ 0.0027124000000000, 0.0008166300000000, -0.0011418200000000 ] - [ 0.0041165800000000, -0.0040958400000000, 0.0068585200000000 ] - [ 0.0041165800000000, 0.0040958400000000, 0.0068585200000000 ] - [ -0.0004176600000000, 0.0005865200000000, 0.0010894700000000 ] - [ -0.0004176600000000, -0.0005865200000000, 0.0010894700000000 ] - [ -0.0002584000000000, 0.0000000000000000, -0.0020861600000000 ] - [ -0.0000460300000000, 0.0002735500000000, -0.0014275400000000 ] - [ 0.0001085400000000, 0.0000000000000000, -0.0008899000000000 ] - [ -0.0000460300000000, -0.0002735500000000, -0.0014275400000000 ] - [ 0.0053056600000000, 0.0078951000000000, -0.0052165200000000 ] - [ 0.0053056600000000, -0.0078951000000000, -0.0052165200000000 ] - [ -0.0000117300000000, -0.0010264900000000, -0.0010310200000000 ] - [ -0.0000117300000000, 0.0010264900000000, -0.0010310200000000 ] - [ 0.0002571100000000, 0.0000000000000000, 0.0018437800000000 ] - [ 0.0003536500000000, -0.0011595800000000, 0.0013537100000000 ] - [ 0.0003738700000000, 0.0000000000000000, 0.0007750500000000 ] - [ 0.0003536500000000, 0.0011595800000000, 0.0013537100000000 ] - [ 0.0015220400000000, 0.0064542100000000, 0.0033043400000000 ] - [ 0.0015220400000000, -0.0064542100000000, 0.0033043400000000 ] - [ 0.0005736700000000, -0.0008384200000000, -0.0028560400000000 ] - [ 0.0005736700000000, 0.0008384200000000, -0.0028560400000000 ] - [ 0.0151589000000000, 0.0000000000000000, 0.0129334300000000 ] - [ 0.0006917500000000, -0.0011758100000000, 0.0030119100000000 ] - [ -0.0003701300000000, 0.0000000000000000, 0.0029538500000000 ] - [ 0.0006917500000000, 0.0011758100000000, 0.0030119100000000 ] - [ 0.0012398800000000, -0.0002931300000000, 0.0044184000000000 ] - [ 0.0012398800000000, 0.0002931300000000, 0.0044184000000000 ] - [ 0.0009500300000000, 0.0003367600000000, 0.0038989300000000 ] - [ 0.0009500300000000, -0.0003367600000000, 0.0038989300000000 ] - [ -0.0022785400000000, 0.0000000000000000, -0.0030416700000000 ] - [ -0.0022240000000000, -0.0005667800000000, -0.0037016600000000 ] - [ -0.0010914800000000, 0.0000000000000000, -0.0032732800000000 ] - [ -0.0022240000000000, 0.0005667800000000, -0.0037016600000000 ] - [ -0.1105200700000000, 0.0000000000000000, 0.0008321900000000 ] - [ -0.0049699700000000, 0.0016174300000000, 0.0011670200000000 ] - [ -0.0009292000000000, 0.0000000000000000, 0.0003471900000000 ] - [ -0.0049699700000000, -0.0016174300000000, 0.0011670200000000 ] - [ 0.0027577300000000, 0.0002691500000000, -0.0000735400000000 ] - [ 0.0027577300000000, -0.0002691500000000, -0.0000735400000000 ] - [ 0.0008334100000000, 0.0002957300000000, -0.0004425800000000 ] - [ 0.0008334100000000, -0.0002957300000000, -0.0004425800000000 ] - [ 0.0023866200000000, 0.0000000000000000, -0.0002237400000000 ] - [ 0.0014742700000000, -0.0004819200000000, -0.0001186700000000 ] - [ 0.0004241300000000, 0.0000000000000000, 0.0001290600000000 ] - [ 0.0014742700000000, 0.0004819200000000, -0.0001186700000000 ] - [ -0.0006446700000000, 0.0001866700000000, 0.0001732100000000 ] - [ -0.0006446700000000, -0.0001866700000000, 0.0001732100000000 ] - [ -0.0002484600000000, -0.0002135100000000, 0.0002014000000000 ] - [ -0.0002484600000000, 0.0002135100000000, 0.0002014000000000 ] - [ -0.0013772100000000, 0.0000000000000000, -0.0028437100000000 ] - [ -0.0009512200000000, 0.0001460700000000, -0.0027210100000000 ] - [ -0.0005822900000000, 0.0000000000000000, -0.0026380200000000 ] - [ -0.0009512200000000, -0.0001460700000000, -0.0027210100000000 ] - [ 0.0071791900000000, -0.0009782200000000, 0.0044153200000000 ] - [ 0.0071791900000000, 0.0009782200000000, 0.0044153200000000 ] - [ 0.0008612400000000, 0.0003158200000000, 0.0023928200000000 ] - [ 0.0008612400000000, -0.0003158200000000, 0.0023928200000000 ] - [ 0.0042944700000000, 0.0000000000000000, 0.0012630700000000 ] - [ 0.0018257800000000, 0.0003887300000000, 0.0023681900000000 ] - [ 0.0003243200000000, 0.0000000000000000, 0.0027497000000000 ] - [ 0.0018257800000000, -0.0003887300000000, 0.0023681900000000 ] - [ -0.0061285300000000, -0.0004083300000000, -0.0024620100000000 ] - [ -0.0061285300000000, 0.0004083300000000, -0.0024620100000000 ] - [ -0.0011635400000000, -0.0001671000000000, -0.0029084800000000 ] - [ -0.0011635400000000, 0.0001671000000000, -0.0029084800000000 ] - [ -0.0000946900000000, 0.0003391800000000, 0.0039190300000000 ] - [ -0.0000946900000000, -0.0003391800000000, 0.0039190300000000 ] - [ -0.0005211100000000, 0.0000771700000000, 0.0037069900000000 ] - [ -0.0005211100000000, -0.0000771700000000, 0.0037069900000000 ] - [ -0.0017733500000000, 0.0000000000000000, -0.0081859900000000 ] - [ 0.0003275500000000, -0.0021193600000000, -0.0056318500000000 ] - [ 0.0008511500000000, 0.0000000000000000, -0.0039355500000000 ] - [ 0.0003275500000000, 0.0021193600000000, -0.0056318500000000 ] - [ -0.0034583300000000, -0.0031034800000000, -0.0067112600000000 ] - [ -0.0034583300000000, 0.0031034800000000, -0.0067112600000000 ] - [ -0.0017714100000000, 0.0007895200000000, -0.0036558400000000 ] - [ -0.0017714100000000, -0.0007895200000000, -0.0036558400000000 ] - [ 0.0241527400000000, 0.0000000000000000, 0.0012830600000000 ] - [ 0.0019561100000000, 0.0060006700000000, 0.0032745400000000 ] - [ 0.0013471900000000, 0.0000000000000000, 0.0036838400000000 ] - [ 0.0019561100000000, -0.0060006700000000, 0.0032745400000000 ] - [ 0.0035503500000000, 0.0000000000000000, -0.0008936700000000 ] - [ 0.0033608000000000, 0.0004971900000000, -0.0012400100000000 ] - [ 0.0032255600000000, 0.0000000000000000, -0.0012958600000000 ] - [ 0.0033608000000000, -0.0004971900000000, -0.0012400100000000 ] - [ -0.0056744300000000, -0.0008314600000000, 0.0044420900000000 ] - [ -0.0056744300000000, 0.0008314600000000, 0.0044420900000000 ] - [ -0.0037487300000000, 0.0005811400000000, 0.0013566900000000 ] - [ -0.0037487300000000, -0.0005811400000000, 0.0013566900000000 ] - [ 0.0000048900000000, 0.0000000000000000, 0.0063459000000000 ] - [ 0.0021001300000000, -0.0010126700000000, 0.0040202300000000 ] - [ 0.0030419100000000, 0.0000000000000000, 0.0017743700000000 ] - [ 0.0021001300000000, 0.0010126700000000, 0.0040202300000000 ] - [ 0.0130022200000000, -0.0019560600000000, -0.0034926100000000 ] - [ 0.0130022200000000, 0.0019560600000000, -0.0034926100000000 ] - [ -0.0016976800000000, -0.0018104900000000, -0.0015418300000000 ] - [ -0.0016976800000000, 0.0018104900000000, -0.0015418300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018073900000000, 0.0008883700000000, 0.0051841400000000 ] - [ -0.0018073900000000, -0.0008883700000000, 0.0051841400000000 ] - [ -0.0021074200000000, -0.0003939900000000, 0.0000662400000000 ] - [ -0.0021074200000000, 0.0003939900000000, 0.0000662400000000 ] - [ -0.0120395900000000, 0.0000000000000000, 0.0067690400000000 ] - [ -0.0038142800000000, -0.0070461800000000, 0.0025993600000000 ] - [ 0.0026639000000000, 0.0000000000000000, 0.0006111600000000 ] - [ -0.0038142800000000, 0.0070461800000000, 0.0025993600000000 ] - [ -0.0031476500000000, -0.0003296600000000, 0.0013474900000000 ] - [ -0.0031476500000000, 0.0003296600000000, 0.0013474900000000 ] - [ -0.0030817200000000, 0.0002368900000000, 0.0005847800000000 ] - [ -0.0030817200000000, -0.0002368900000000, 0.0005847800000000 ] - [ 0.0024143700000000, 0.0000000000000000, 0.0013737700000000 ] - [ 0.0029069900000000, 0.0008094700000000, 0.0000275900000000 ] - [ 0.0029260500000000, 0.0000000000000000, -0.0005507800000000 ] - [ 0.0029069900000000, -0.0008094700000000, 0.0000275900000000 ] - [ -0.0047156600000000, 0.0040781200000000, -0.0054739300000000 ] - [ -0.0047156600000000, -0.0040781200000000, -0.0054739300000000 ] - [ -0.0001774000000000, -0.0005873100000000, 0.0002733300000000 ] - [ -0.0001774000000000, 0.0005873100000000, 0.0002733300000000 ] - [ 0.0008423400000000, 0.0000000000000000, 0.0007100100000000 ] - [ 0.0006355700000000, -0.0002748700000000, 0.0000625900000000 ] - [ 0.0004812700000000, 0.0000000000000000, -0.0004718600000000 ] - [ 0.0006355700000000, 0.0002748700000000, 0.0000625900000000 ] - [ -0.0059238300000000, -0.0079910900000000, 0.0039199900000000 ] - [ -0.0059238300000000, 0.0079910900000000, 0.0039199900000000 ] - [ -0.0005770200000000, 0.0010312200000000, -0.0003265900000000 ] - [ -0.0005770200000000, -0.0010312200000000, -0.0003265900000000 ] - [ 0.0003440100000000, 0.0000000000000000, -0.0004944800000000 ] - [ 0.0002422600000000, 0.0011684000000000, 0.0000008100000000 ] - [ 0.0002190500000000, 0.0000000000000000, 0.0005852200000000 ] - [ 0.0002422600000000, -0.0011684000000000, 0.0000008100000000 ] - [ 0.0002565000000000, -0.0064955000000000, -0.0099755000000000 ] - [ 0.0002565000000000, 0.0064955000000000, -0.0099755000000000 ] - [ 0.0011523700000000, 0.0008442700000000, -0.0037784200000000 ] - [ 0.0011523700000000, -0.0008442700000000, -0.0037784200000000 ] - [ -0.0170784200000000, 0.0000000000000000, -0.0064457900000000 ] - [ -0.0024119500000000, 0.0011864700000000, 0.0036158300000000 ] - [ -0.0013534300000000, 0.0000000000000000, 0.0036815700000000 ] - [ -0.0024119500000000, -0.0011864700000000, 0.0036158300000000 ] - [ 0.0004738700000000, 0.0002931400000000, 0.0022130000000000 ] - [ 0.0004738700000000, -0.0002931400000000, 0.0022130000000000 ] - [ 0.0007676700000000, -0.0003365300000000, 0.0027322600000000 ] - [ 0.0007676700000000, 0.0003365300000000, 0.0027322600000000 ] - [ 0.0005385500000000, 0.0000000000000000, -0.0036084100000000 ] - [ 0.0004852400000000, 0.0005524200000000, -0.0029403500000000 ] - [ -0.0006324300000000, 0.0000000000000000, -0.0033599000000000 ] - [ 0.0004852400000000, -0.0005524200000000, -0.0029403500000000 ] - [ 0.1119040700000000, 0.0000000000000000, 0.0007825400000000 ] - [ 0.0048601100000000, -0.0016510500000000, -0.0008622100000000 ] - [ 0.0008277400000000, 0.0000000000000000, -0.0000544000000000 ] - [ 0.0048601100000000, 0.0016510500000000, -0.0008622100000000 ] - [ -0.0026621600000000, -0.0002804800000000, -0.0002308500000000 ] - [ -0.0026621600000000, 0.0002804800000000, -0.0002308500000000 ] - [ -0.0007321700000000, -0.0002954700000000, 0.0001511700000000 ] - [ -0.0007321700000000, 0.0002954700000000, 0.0001511700000000 ] - [ -0.0024993200000000, 0.0000000000000000, -0.0000541300000000 ] - [ -0.0015813500000000, 0.0004888500000000, -0.0001648100000000 ] - [ -0.0005265900000000, 0.0000000000000000, -0.0004195500000000 ] - [ -0.0015813500000000, -0.0004888500000000, -0.0001648100000000 ] - [ 0.0007539800000000, -0.0001840800000000, 0.0001143400000000 ] - [ 0.0007539800000000, 0.0001840800000000, 0.0001143400000000 ] - [ 0.0003548900000000, 0.0002127400000000, 0.0000863600000000 ] - [ 0.0003548900000000, -0.0002127400000000, 0.0000863600000000 ] - [ 0.0009298100000000, 0.0000000000000000, -0.0025064200000000 ] - [ 0.0005023000000000, -0.0001521700000000, -0.0026322500000000 ] - [ 0.0001291600000000, 0.0000000000000000, -0.0027160800000000 ] - [ 0.0005023000000000, 0.0001521700000000, -0.0026322500000000 ] - [ -0.0067656700000000, 0.0009473800000000, 0.0009696000000000 ] - [ -0.0067656700000000, -0.0009473800000000, 0.0009696000000000 ] - [ -0.0004137000000000, -0.0003069500000000, 0.0029686100000000 ] - [ -0.0004137000000000, 0.0003069500000000, 0.0029686100000000 ] - [ -0.0047732200000000, 0.0000000000000000, 0.0040535700000000 ] - [ -0.0022844300000000, -0.0003867300000000, 0.0029948900000000 ] - [ -0.0007774400000000, 0.0000000000000000, 0.0026147700000000 ] - [ -0.0022844300000000, 0.0003867300000000, 0.0029948900000000 ] - [ 0.0065968500000000, 0.0004329300000000, -0.0029158700000000 ] - [ 0.0065968500000000, -0.0004329300000000, -0.0029158700000000 ] - [ 0.0016232700000000, 0.0001622200000000, -0.0024550500000000 ] - [ 0.0016232700000000, -0.0001622200000000, -0.0024550500000000 ] - [ -0.0019242500000000, -0.0003402200000000, 0.0032874200000000 ] - [ -0.0019242500000000, 0.0003402200000000, 0.0032874200000000 ] - [ -0.0015051000000000, -0.0000731100000000, 0.0034904800000000 ] - [ -0.0015051000000000, 0.0000731100000000, 0.0034904800000000 ] - [ 0.0038279000000000, 0.0000000000000000, 0.0009852600000000 ] - [ 0.0017148100000000, 0.0021212200000000, -0.0015637600000000 ] - [ 0.0011792800000000, 0.0000000000000000, -0.0032558000000000 ] - [ 0.0017148100000000, -0.0021212200000000, -0.0015637600000000 ] - [ 0.0014218200000000, 0.0031383700000000, -0.0004489400000000 ] - [ 0.0014218200000000, -0.0031383700000000, -0.0004489400000000 ] - [ -0.0002544200000000, -0.0007963400000000, -0.0035321300000000 ] - [ -0.0002544200000000, 0.0007963400000000, -0.0035321300000000 ] - [ -0.0246324800000000, 0.0000000000000000, 0.0052627700000000 ] - [ 0.0000436400000000, -0.0060317200000000, 0.0039214300000000 ] - [ 0.0006764400000000, 0.0000000000000000, 0.0035038800000000 ] - [ 0.0000436400000000, 0.0060317200000000, 0.0039214300000000 ] - [ 0.0027559800000000, 0.0000000000000000, -0.0015978300000000 ] - [ 0.0029505500000000, -0.0004960400000000, -0.0012525800000000 ] - [ 0.0030911400000000, 0.0000000000000000, -0.0012041100000000 ] - [ 0.0029505500000000, 0.0004960400000000, -0.0012525800000000 ] - [ -0.0006446600000000, 0.0008377100000000, -0.0019768300000000 ] - [ -0.0006446600000000, -0.0008377100000000, -0.0019768300000000 ] - [ -0.0025723400000000, -0.0005820100000000, 0.0011409100000000 ] - [ -0.0025723400000000, 0.0005820100000000, 0.0011409100000000 ] - [ 0.0063518500000000, 0.0000000000000000, -0.0038120700000000 ] - [ 0.0042271300000000, 0.0010083400000000, -0.0015200000000000 ] - [ 0.0032782800000000, 0.0000000000000000, 0.0007279200000000 ] - [ 0.0042271300000000, -0.0010083400000000, -0.0015200000000000 ] - [ -0.0187857900000000, 0.0011548400000000, 0.0007060000000000 ] - [ -0.0187857900000000, -0.0011548400000000, 0.0007060000000000 ] - [ -0.0046136000000000, 0.0018143200000000, -0.0009634500000000 ] - [ -0.0046136000000000, -0.0018143200000000, -0.0009634500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0039556200000000, -0.0016759800000000, 0.0063370200000000 ] - [ -0.0016466400000000, -0.0017024800000000, -0.0074910700000000 ] - [ -0.0029343800000000, 0.0017774000000000, -0.0015952000000000 ] - [ -0.0026542200000000, 0.0017775000000000, 0.0004754500000000 ] - [ 0.0027729700000000, -0.0096614300000000, 0.0005635900000000 ] - [ 0.0103022800000000, 0.0101811200000000, -0.0024313200000000 ] - [ 0.0027972700000000, 0.0036167200000000, 0.0005515800000000 ] - [ -0.0046599200000000, 0.0100961200000000, 0.0035187500000000 ] - [ -0.0028306100000000, -0.0007844600000000, 0.0000798400000000 ] - [ -0.0027524900000000, -0.0007878100000000, 0.0010249900000000 ] - [ -0.0028349800000000, 0.0008005300000000, 0.0008406300000000 ] - [ -0.0027482900000000, 0.0008041100000000, 0.0002671000000000 ] - [ 0.0027928100000000, -0.0033799600000000, -0.0005588900000000 ] - [ 0.0009402400000000, 0.0013165300000000, 0.0003379400000000 ] - [ 0.0027912400000000, 0.0015342600000000, -0.0005532600000000 ] - [ 0.0046456600000000, 0.0013236000000000, -0.0014478200000000 ] - [ -0.0057378300000000, -0.0002972900000000, -0.0055250700000000 ] - [ 0.0051507500000000, -0.0003263900000000, 0.0069259900000000 ] - [ 0.0002099500000000, 0.0017171600000000, 0.0016459800000000 ] - [ -0.0007966500000000, 0.0017168500000000, -0.0002689500000000 ] - [ 0.0002956000000000, -0.0016739400000000, -0.0006843700000000 ] - [ 0.0001412000000000, 0.0002086900000000, -0.0017865200000000 ] - [ 0.0002942900000000, 0.0012707400000000, -0.0006837900000000 ] - [ 0.0004472800000000, 0.0002098400000000, 0.0004160800000000 ] - [ 0.0039237300000000, -0.0009913400000000, -0.0010652300000000 ] - [ -0.0045143600000000, -0.0010389000000000, -0.0003231100000000 ] - [ -0.0006224100000000, 0.0016577200000000, -0.0004147800000000 ] - [ 0.0000298900000000, 0.0016644300000000, -0.0009524200000000 ] - [ 0.0002948700000000, -0.0015322800000000, 0.0006887600000000 ] - [ -0.0000968400000000, 0.0002676500000000, 0.0003984500000000 ] - [ 0.0002951000000000, 0.0010667400000000, 0.0006842900000000 ] - [ 0.0006862800000000, 0.0002767500000000, 0.0009743000000000 ] - [ 0.0055777700000000, 0.0003525600000000, 0.0012085900000000 ] - [ -0.0038771800000000, 0.0003011500000000, -0.0078334700000000 ] - [ 0.0004431300000000, 0.0017732900000000, -0.0038373500000000 ] - [ 0.0012614800000000, 0.0017772800000000, -0.0027981000000000 ] - [ -0.0008093000000000, -0.0015647900000000, 0.0033489100000000 ] - [ -0.0014084700000000, 0.0004525100000000, 0.0025091000000000 ] - [ -0.0008550600000000, 0.0015229200000000, 0.0033152700000000 ] - [ -0.0002970500000000, 0.0004642500000000, 0.0041183300000000 ] - [ 0.0005665200000000, -0.0012083300000000, 0.0029025200000000 ] - [ 0.0011432800000000, -0.0012100100000000, 0.0037340300000000 ] - [ 0.0011659500000000, 0.0012809400000000, 0.0036922100000000 ] - [ 0.0005441100000000, 0.0012841800000000, 0.0029421800000000 ] - [ -0.0008563100000000, -0.0035021000000000, -0.0033184400000000 ] - [ 0.0003394500000000, 0.0014108300000000, -0.0016558100000000 ] - [ -0.0008547000000000, 0.0015771900000000, -0.0033144000000000 ] - [ -0.0020536100000000, 0.0014160000000000, -0.0049778900000000 ] - [ -0.0010711400000000, -0.0793605400000000, 0.0004438500000000 ] - [ -0.0016968600000000, 0.0097197700000000, 0.0007076900000000 ] - [ -0.0000540800000000, 0.0033946700000000, 0.0001453700000000 ] - [ 0.0015711700000000, 0.0096228200000000, -0.0004096300000000 ] - [ 0.0003317500000000, -0.0012676800000000, 0.0003447000000000 ] - [ -0.0002170200000000, -0.0012754500000000, -0.0006321700000000 ] - [ 0.0003485100000000, 0.0013792800000000, -0.0006584400000000 ] - [ -0.0002430900000000, 0.0013812200000000, 0.0003666400000000 ] - [ -0.0000473600000000, -0.0019407900000000, -0.0001447400000000 ] - [ 0.0004371800000000, 0.0002669200000000, 0.0002909100000000 ] - [ -0.0000483300000000, 0.0015605500000000, -0.0001434800000000 ] - [ -0.0005325500000000, 0.0002738200000000, -0.0005820700000000 ] - [ 0.0002339800000000, -0.0008694000000000, -0.0000994100000000 ] - [ -0.0001360500000000, -0.0008738700000000, 0.0003934600000000 ] - [ -0.0001635500000000, 0.0008787700000000, 0.0000923400000000 ] - [ 0.0002618900000000, 0.0008816900000000, 0.0001967200000000 ] - [ -0.0002276500000000, 0.0009482800000000, -0.0026787200000000 ] - [ -0.0004033800000000, -0.0000395000000000, -0.0025551200000000 ] - [ -0.0002269900000000, -0.0008638700000000, -0.0026777800000000 ] - [ -0.0000510800000000, -0.0000394000000000, -0.0028008400000000 ] - [ -0.0004700700000000, 0.0026304000000000, 0.0065684100000000 ] - [ 0.0009113300000000, 0.0027340900000000, -0.0010830300000000 ] - [ 0.0004646800000000, -0.0023744400000000, 0.0016183900000000 ] - [ -0.0000096400000000, -0.0023730900000000, 0.0037298700000000 ] - [ -0.0002206900000000, 0.0041199700000000, 0.0026566700000000 ] - [ 0.0001339800000000, -0.0009934300000000, 0.0043117100000000 ] - [ -0.0002242000000000, -0.0014724700000000, 0.0026836900000000 ] - [ -0.0005760200000000, -0.0009989400000000, 0.0010539300000000 ] - [ 0.0016856400000000, 0.0017299700000000, -0.0027309900000000 ] - [ -0.0012625200000000, 0.0017463400000000, -0.0026276900000000 ] - [ -0.0005915600000000, -0.0016826600000000, -0.0030040700000000 ] - [ 0.0010346200000000, -0.0016841300000000, -0.0023620500000000 ] - [ -0.0006212100000000, 0.0018107700000000, 0.0040587600000000 ] - [ -0.0013976000000000, 0.0018132700000000, 0.0031517900000000 ] - [ -0.0011029500000000, -0.0018361400000000, 0.0032813000000000 ] - [ -0.0009160100000000, -0.0018389500000000, 0.0039290000000000 ] - [ 0.0010155900000000, 0.0062481400000000, -0.0035997900000000 ] - [ -0.0004996900000000, -0.0018160200000000, -0.0057155300000000 ] - [ 0.0010074500000000, -0.0025870500000000, -0.0036073900000000 ] - [ 0.0025120000000000, -0.0018179600000000, -0.0015013200000000 ] - [ -0.0026119600000000, 0.0016049100000000, -0.0047701600000000 ] - [ 0.0005838000000000, 0.0016286500000000, -0.0024614200000000 ] - [ -0.0009545000000000, -0.0016427600000000, -0.0031433200000000 ] - [ -0.0010663200000000, -0.0016509100000000, -0.0040609700000000 ] - [ 0.0009840200000000, 0.0152464800000000, 0.0035844500000000 ] - [ 0.0054543800000000, -0.0035708900000000, 0.0046872900000000 ] - [ 0.0010117600000000, -0.0030753000000000, 0.0036040100000000 ] - [ -0.0033962100000000, -0.0035934300000000, 0.0025319300000000 ] - [ 0.0031700500000000, 0.0017678400000000, -0.0012478300000000 ] - [ 0.0035520000000000, -0.0001552700000000, -0.0018474200000000 ] - [ 0.0031700000000000, -0.0014519200000000, -0.0012485700000000 ] - [ 0.0027892600000000, -0.0001564700000000, -0.0006508500000000 ] - [ -0.0041651900000000, 0.0017751700000000, 0.0029473400000000 ] - [ -0.0021809400000000, 0.0017822900000000, -0.0004366400000000 ] - [ -0.0028188000000000, -0.0017762200000000, 0.0007470600000000 ] - [ -0.0035180000000000, -0.0017824600000000, 0.0017440100000000 ] - [ 0.0031608500000000, 0.0052593500000000, 0.0012443800000000 ] - [ 0.0021775000000000, -0.0011193400000000, 0.0047757300000000 ] - [ 0.0031683000000000, -0.0027834500000000, 0.0012533700000000 ] - [ 0.0041544900000000, -0.0011241800000000, -0.0022599500000000 ] - [ -0.0074243200000000, 0.0182061700000000, -0.0004198200000000 ] - [ 0.0021079400000000, 0.0192521800000000, -0.0024730800000000 ] - [ -0.0034621500000000, -0.0066804000000000, -0.0009779600000000 ] - [ -0.0028806600000000, -0.0066550500000000, -0.0015171400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0050003600000000, 0.0027499100000000, 0.0017470400000000 ] - [ -0.0050003600000000, -0.0027499100000000, 0.0017470400000000 ] - [ -0.0026506400000000, -0.0005726400000000, -0.0005627700000000 ] - [ -0.0026506400000000, 0.0005726400000000, -0.0005627700000000 ] - [ -0.0028511300000000, 0.0000000000000000, -0.0006531700000000 ] - [ 0.0001660100000000, -0.0034419800000000, 0.0012959400000000 ] - [ 0.0027870900000000, 0.0000000000000000, 0.0002784800000000 ] - [ 0.0001660100000000, 0.0034419800000000, 0.0012959400000000 ] - [ -0.0031921700000000, -0.0001676200000000, 0.0015551500000000 ] - [ -0.0031921700000000, 0.0001676200000000, 0.0015551500000000 ] - [ -0.0029838800000000, 0.0002204400000000, 0.0010617000000000 ] - [ -0.0029838800000000, -0.0002204400000000, 0.0010617000000000 ] - [ -0.0004621300000000, 0.0000000000000000, 0.0018940600000000 ] - [ 0.0000536900000000, 0.0021412300000000, 0.0004838100000000 ] - [ 0.0027106800000000, 0.0000000000000000, -0.0004219200000000 ] - [ 0.0000536900000000, -0.0021412300000000, 0.0004838100000000 ] - [ 0.0040071700000000, -0.0033811100000000, -0.0013503600000000 ] - [ 0.0040071700000000, 0.0033811100000000, -0.0013503600000000 ] - [ -0.0002622400000000, 0.0002950600000000, -0.0002139800000000 ] - [ -0.0002622400000000, -0.0002950600000000, -0.0002139800000000 ] - [ 0.0004127800000000, 0.0000000000000000, 0.0017837700000000 ] - [ 0.0005517100000000, -0.0000097000000000, 0.0010379900000000 ] - [ 0.0005233000000000, 0.0000000000000000, 0.0001698100000000 ] - [ 0.0005517100000000, 0.0000097000000000, 0.0010379900000000 ] - [ -0.0024631200000000, 0.0003575400000000, -0.0044840700000000 ] - [ -0.0024631200000000, -0.0003575400000000, -0.0044840700000000 ] - [ -0.0002293900000000, -0.0001862900000000, -0.0016721800000000 ] - [ -0.0002293900000000, 0.0001862900000000, -0.0016721800000000 ] - [ 0.0004852400000000, 0.0000000000000000, 0.0025265900000000 ] - [ 0.0002984700000000, -0.0005592700000000, 0.0019144900000000 ] - [ 0.0001989600000000, 0.0000000000000000, 0.0012208500000000 ] - [ 0.0002984700000000, 0.0005592700000000, 0.0019144900000000 ] - [ 0.0058557100000000, 0.0048474500000000, -0.0005135000000000 ] - [ 0.0058557100000000, -0.0048474500000000, -0.0005135000000000 ] - [ 0.0008606900000000, -0.0004217800000000, -0.0036038200000000 ] - [ 0.0008606900000000, 0.0004217800000000, -0.0036038200000000 ] - [ 0.0009112200000000, 0.0000000000000000, 0.0047890900000000 ] - [ -0.0004791800000000, -0.0006417100000000, 0.0028706800000000 ] - [ -0.0008864300000000, 0.0000000000000000, 0.0031917900000000 ] - [ -0.0004791800000000, 0.0006417100000000, 0.0028706800000000 ] - [ 0.0014783400000000, -0.0002638200000000, 0.0041516200000000 ] - [ 0.0014783400000000, 0.0002638200000000, 0.0041516200000000 ] - [ 0.0012520100000000, 0.0005350100000000, 0.0037726000000000 ] - [ 0.0012520100000000, -0.0005350100000000, 0.0037726000000000 ] - [ 0.0012609700000000, 0.0000000000000000, 0.0003920700000000 ] - [ 0.0013749900000000, 0.0022634000000000, -0.0010345400000000 ] - [ -0.0007945000000000, 0.0000000000000000, -0.0030894400000000 ] - [ 0.0013749900000000, -0.0022634000000000, -0.0010345400000000 ] - [ -0.0000108200000000, 0.0000000000000000, -0.0416304000000000 ] - [ 0.0009658900000000, -0.0005749000000000, -0.0028773000000000 ] - [ 0.0001481300000000, 0.0000000000000000, -0.0004939100000000 ] - [ 0.0009658900000000, 0.0005749000000000, -0.0028773000000000 ] - [ 0.0001339000000000, 0.0004891800000000, 0.0007715800000000 ] - [ 0.0001339000000000, -0.0004891800000000, 0.0007715800000000 ] - [ -0.0002430300000000, -0.0005134200000000, 0.0004108600000000 ] - [ -0.0002430300000000, 0.0005134200000000, 0.0004108600000000 ] - [ 0.0000304200000000, 0.0000000000000000, -0.0008833800000000 ] - [ -0.0000774500000000, 0.0004369300000000, -0.0007467300000000 ] - [ -0.0003291700000000, 0.0000000000000000, -0.0007170600000000 ] - [ -0.0000774500000000, -0.0004369300000000, -0.0007467300000000 ] - [ 0.0000237600000000, 0.0002437700000000, 0.0022031000000000 ] - [ 0.0000237600000000, -0.0002437700000000, 0.0022031000000000 ] - [ -0.0000036600000000, 0.0000531500000000, 0.0009255400000000 ] - [ -0.0000036600000000, -0.0000531500000000, 0.0009255400000000 ] - [ -0.0002905000000000, 0.0000000000000000, -0.0039399200000000 ] - [ -0.0003068000000000, 0.0000379200000000, -0.0035806100000000 ] - [ -0.0003293700000000, 0.0000000000000000, -0.0031887400000000 ] - [ -0.0003068000000000, -0.0000379200000000, -0.0035806100000000 ] - [ 0.0006382100000000, 0.0024043000000000, 0.0039269600000000 ] - [ 0.0006382100000000, -0.0024043000000000, 0.0039269600000000 ] - [ 0.0002632900000000, -0.0013538900000000, 0.0033535600000000 ] - [ 0.0002632900000000, 0.0013538900000000, 0.0033535600000000 ] - [ -0.0014468400000000, 0.0000000000000000, -0.0061907800000000 ] - [ -0.0001399800000000, 0.0014569500000000, 0.0013226800000000 ] - [ -0.0002394700000000, 0.0000000000000000, 0.0023184300000000 ] - [ -0.0001399800000000, -0.0014569500000000, 0.0013226800000000 ] - [ 0.0005953100000000, -0.0003614900000000, -0.0007586600000000 ] - [ 0.0005953100000000, 0.0003614900000000, -0.0007586600000000 ] - [ 0.0004225000000000, 0.0002034300000000, -0.0018960400000000 ] - [ 0.0004225000000000, -0.0002034300000000, -0.0018960400000000 ] - [ -0.0017361300000000, 0.0003500900000000, 0.0002081700000000 ] - [ -0.0017361300000000, -0.0003500900000000, 0.0002081700000000 ] - [ -0.0011091900000000, -0.0006939500000000, 0.0022250000000000 ] - [ -0.0011091900000000, 0.0006939500000000, 0.0022250000000000 ] - [ -0.0029309000000000, 0.0000000000000000, -0.0052874000000000 ] - [ -0.0003379600000000, -0.0014478800000000, -0.0035636100000000 ] - [ 0.0009218400000000, 0.0000000000000000, -0.0032443800000000 ] - [ -0.0003379600000000, 0.0014478800000000, -0.0035636100000000 ] - [ -0.0028342700000000, -0.0007955700000000, -0.0050912100000000 ] - [ -0.0028342700000000, 0.0007955700000000, -0.0050912100000000 ] - [ -0.0009697100000000, 0.0005270300000000, -0.0039044800000000 ] - [ -0.0009697100000000, -0.0005270300000000, -0.0039044800000000 ] - [ 0.0068062900000000, 0.0000000000000000, 0.0173561900000000 ] - [ 0.0005694200000000, 0.0015708500000000, 0.0066109600000000 ] - [ 0.0010731600000000, 0.0000000000000000, 0.0041987200000000 ] - [ 0.0005694200000000, -0.0015708500000000, 0.0066109600000000 ] - [ 0.0036103900000000, 0.0000000000000000, -0.0049255700000000 ] - [ 0.0034292000000000, -0.0002642600000000, -0.0035732700000000 ] - [ 0.0031475100000000, 0.0000000000000000, -0.0019522000000000 ] - [ 0.0034292000000000, 0.0002642600000000, -0.0035732700000000 ] - [ -0.0011328800000000, 0.0007103000000000, 0.0016605900000000 ] - [ -0.0011328800000000, -0.0007103000000000, 0.0016605900000000 ] - [ -0.0026486500000000, -0.0009671600000000, 0.0018559600000000 ] - [ -0.0026486500000000, 0.0009671600000000, 0.0018559600000000 ] - [ 0.0051030800000000, 0.0000000000000000, -0.0016876600000000 ] - [ 0.0038147700000000, 0.0017007700000000, -0.0003933300000000 ] - [ 0.0031463700000000, 0.0000000000000000, 0.0007306800000000 ] - [ 0.0038147700000000, -0.0017007700000000, -0.0003933300000000 ] - [ -0.0055713900000000, 0.0004032000000000, 0.0132620700000000 ] - [ -0.0055713900000000, -0.0004032000000000, 0.0132620700000000 ] - [ -0.0037360700000000, 0.0007634000000000, -0.0000799300000000 ] - [ -0.0037360700000000, -0.0007634000000000, -0.0000799300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0005623400000000, -0.0027740700000000, -0.0028450600000000 ] - [ -0.0005623400000000, 0.0027740700000000, -0.0028450600000000 ] - [ -0.0029336900000000, 0.0005704600000000, -0.0005445900000000 ] - [ -0.0029336900000000, -0.0005704600000000, -0.0005445900000000 ] - [ 0.0084247300000000, 0.0000000000000000, 0.0018055800000000 ] - [ 0.0053848000000000, 0.0033993500000000, -0.0001789300000000 ] - [ 0.0027983100000000, 0.0000000000000000, 0.0008327200000000 ] - [ 0.0053848000000000, -0.0033993500000000, -0.0001789300000000 ] - [ -0.0023995900000000, 0.0001659800000000, -0.0004420700000000 ] - [ -0.0023995900000000, -0.0001659800000000, -0.0004420700000000 ] - [ -0.0026053100000000, -0.0002180600000000, 0.0000497500000000 ] - [ -0.0026053100000000, 0.0002180600000000, 0.0000497500000000 ] - [ 0.0060228600000000, 0.0000000000000000, -0.0029924200000000 ] - [ 0.0055035300000000, -0.0021226600000000, -0.0015890100000000 ] - [ 0.0028770500000000, 0.0000000000000000, -0.0006910100000000 ] - [ 0.0055035300000000, 0.0021226600000000, -0.0015890100000000 ] - [ -0.0045788500000000, 0.0033737800000000, 0.0026832200000000 ] - [ -0.0045788500000000, -0.0033737800000000, 0.0026832200000000 ] - [ -0.0003288400000000, -0.0002957300000000, 0.0015714800000000 ] - [ -0.0003288400000000, 0.0002957300000000, 0.0015714800000000 ] - [ 0.0001882900000000, 0.0000000000000000, -0.0031380000000000 ] - [ 0.0000443900000000, 0.0000135500000000, -0.0023924500000000 ] - [ 0.0000696400000000, 0.0000000000000000, -0.0015253700000000 ] - [ 0.0000443900000000, -0.0000135500000000, -0.0023924500000000 ] - [ 0.0018824600000000, -0.0003436900000000, 0.0030871500000000 ] - [ 0.0018824600000000, 0.0003436900000000, 0.0030871500000000 ] - [ -0.0003621500000000, 0.0001847400000000, 0.0003012200000000 ] - [ -0.0003621500000000, -0.0001847400000000, 0.0003012200000000 ] - [ 0.0000968200000000, 0.0000000000000000, -0.0011493100000000 ] - [ 0.0002885100000000, 0.0005574900000000, -0.0005404000000000 ] - [ 0.0003914500000000, 0.0000000000000000, 0.0001498800000000 ] - [ 0.0002885100000000, -0.0005574900000000, -0.0005404000000000 ] - [ -0.0041749800000000, -0.0048669400000000, -0.0061119400000000 ] - [ -0.0041749800000000, 0.0048669400000000, -0.0061119400000000 ] - [ 0.0008526500000000, 0.0004215600000000, -0.0030244300000000 ] - [ 0.0008526500000000, -0.0004215600000000, -0.0030244300000000 ] - [ -0.0025624900000000, 0.0000000000000000, 0.0018830400000000 ] - [ -0.0012371200000000, 0.0006399400000000, 0.0037627800000000 ] - [ -0.0008301500000000, 0.0000000000000000, 0.0034435100000000 ] - [ -0.0012371200000000, -0.0006399400000000, 0.0037627800000000 ] - [ 0.0002399200000000, 0.0002623700000000, 0.0024784300000000 ] - [ 0.0002399200000000, -0.0002623700000000, 0.0024784300000000 ] - [ 0.0004638600000000, -0.0005328800000000, 0.0028567200000000 ] - [ 0.0004638600000000, 0.0005328800000000, 0.0028567200000000 ] - [ -0.0029567700000000, 0.0000000000000000, -0.0069966300000000 ] - [ -0.0030650500000000, -0.0022456300000000, -0.0055797600000000 ] - [ -0.0009180900000000, 0.0000000000000000, -0.0035421600000000 ] - [ -0.0030650500000000, 0.0022456300000000, -0.0055797600000000 ] - [ -0.0000662400000000, 0.0000000000000000, 0.0412903600000000 ] - [ -0.0010585800000000, 0.0005417100000000, 0.0031500400000000 ] - [ -0.0002485800000000, 0.0000000000000000, 0.0007795600000000 ] - [ -0.0010585800000000, -0.0005417100000000, 0.0031500400000000 ] - [ -0.0000280900000000, -0.0004866300000000, -0.0010558700000000 ] - [ -0.0000280900000000, 0.0004866300000000, -0.0010558700000000 ] - [ 0.0003461100000000, 0.0005123600000000, -0.0006978100000000 ] - [ 0.0003461100000000, -0.0005123600000000, -0.0006978100000000 ] - [ -0.0001357200000000, 0.0000000000000000, 0.0005838500000000 ] - [ -0.0000281200000000, -0.0004366500000000, 0.0004470300000000 ] - [ 0.0002228600000000, 0.0000000000000000, 0.0004187000000000 ] - [ -0.0000281200000000, 0.0004366500000000, 0.0004470300000000 ] - [ 0.0000786600000000, -0.0002489600000000, -0.0019060200000000 ] - [ 0.0000786600000000, 0.0002489600000000, -0.0019060200000000 ] - [ 0.0001073100000000, -0.0000511400000000, -0.0006310100000000 ] - [ 0.0001073100000000, 0.0000511400000000, -0.0006310100000000 ] - [ -0.0001614400000000, 0.0000000000000000, -0.0014168600000000 ] - [ -0.0001455000000000, -0.0000425000000000, -0.0017760900000000 ] - [ -0.0001243400000000, 0.0000000000000000, -0.0021666500000000 ] - [ -0.0001455000000000, 0.0000425000000000, -0.0017760900000000 ] - [ -0.0002165600000000, -0.0025650900000000, 0.0016575900000000 ] - [ -0.0002165600000000, 0.0025650900000000, 0.0016575900000000 ] - [ 0.0001864500000000, 0.0013405300000000, 0.0020131900000000 ] - [ 0.0001864500000000, -0.0013405300000000, 0.0020131900000000 ] - [ 0.0010021000000000, 0.0000000000000000, 0.0115882700000000 ] - [ -0.0003137500000000, -0.0014631300000000, 0.0040308600000000 ] - [ -0.0002128800000000, 0.0000000000000000, 0.0030378800000000 ] - [ -0.0003137500000000, 0.0014631300000000, 0.0040308600000000 ] - [ -0.0001383300000000, 0.0003557000000000, -0.0045866300000000 ] - [ -0.0001383300000000, -0.0003557000000000, -0.0045866300000000 ] - [ 0.0000360500000000, -0.0002011900000000, -0.0034585800000000 ] - [ 0.0000360500000000, 0.0002011900000000, -0.0034585800000000 ] - [ -0.0002998300000000, -0.0003419600000000, 0.0069758700000000 ] - [ -0.0002998300000000, 0.0003419600000000, 0.0069758700000000 ] - [ -0.0009185700000000, 0.0006856700000000, 0.0049690300000000 ] - [ -0.0009185700000000, -0.0006856700000000, 0.0049690300000000 ] - [ 0.0049234700000000, 0.0000000000000000, -0.0019051800000000 ] - [ 0.0023521600000000, 0.0014462100000000, -0.0036267700000000 ] - [ 0.0011007700000000, 0.0000000000000000, -0.0039512500000000 ] - [ 0.0023521600000000, -0.0014462100000000, -0.0036267700000000 ] - [ 0.0008210200000000, 0.0007855400000000, -0.0021269000000000 ] - [ 0.0008210200000000, -0.0007855400000000, -0.0021269000000000 ] - [ -0.0010518400000000, -0.0005258500000000, -0.0033001400000000 ] - [ -0.0010518400000000, 0.0005258500000000, -0.0033001400000000 ] - [ -0.0049311300000000, 0.0000000000000000, -0.0101248000000000 ] - [ 0.0014456800000000, -0.0015635800000000, 0.0005843300000000 ] - [ 0.0009490400000000, 0.0000000000000000, 0.0030013900000000 ] - [ 0.0014456800000000, 0.0015635800000000, 0.0005843300000000 ] - [ 0.0027299400000000, 0.0000000000000000, 0.0024123100000000 ] - [ 0.0029068700000000, 0.0002567100000000, 0.0010594900000000 ] - [ 0.0031838900000000, 0.0000000000000000, -0.0005510600000000 ] - [ 0.0029068700000000, -0.0002567100000000, 0.0010594900000000 ] - [ -0.0051792800000000, -0.0007063000000000, 0.0008569500000000 ] - [ -0.0051792800000000, 0.0007063000000000, 0.0008569500000000 ] - [ -0.0036742000000000, 0.0009617800000000, 0.0006512000000000 ] - [ -0.0036742000000000, -0.0009617800000000, 0.0006512000000000 ] - [ 0.0012065900000000, 0.0000000000000000, 0.0041639000000000 ] - [ 0.0025103500000000, -0.0017016800000000, 0.0028731300000000 ] - [ 0.0031838900000000, 0.0000000000000000, 0.0017635200000000 ] - [ 0.0025103500000000, 0.0017016800000000, 0.0028731300000000 ] - [ -0.0006658400000000, -0.0005262400000000, -0.0157300200000000 ] - [ -0.0006658400000000, 0.0005262400000000, -0.0157300200000000 ] - [ -0.0025962900000000, -0.0007490800000000, -0.0024168500000000 ] - [ -0.0025962900000000, 0.0007490800000000, -0.0024168500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0038775100000000, -0.0011833000000000, 0.0007287200000000 ] - [ -0.0038775100000000, 0.0011833000000000, 0.0007287200000000 ] - [ -0.0030759300000000, 0.0002384400000000, -0.0004820500000000 ] - [ -0.0030759300000000, -0.0002384400000000, -0.0004820500000000 ] - [ 0.0030661600000000, 0.0000000000000000, 0.0027188900000000 ] - [ 0.0031409500000000, 0.0003196000000000, 0.0007854900000000 ] - [ 0.0030034300000000, 0.0000000000000000, 0.0005113500000000 ] - [ 0.0031409500000000, -0.0003196000000000, 0.0007854900000000 ] - [ 0.0042685000000000, -0.0001099000000000, 0.0001901900000000 ] - [ 0.0042685000000000, 0.0001099000000000, 0.0001901900000000 ] - [ -0.0020621200000000, -0.0008882400000000, 0.0005407800000000 ] - [ -0.0020621200000000, 0.0008882400000000, 0.0005407800000000 ] - [ 0.0000774000000000, 0.0000000000000000, 0.0033511100000000 ] - [ 0.0014589700000000, -0.0014652100000000, 0.0008263300000000 ] - [ 0.0025165800000000, 0.0000000000000000, -0.0003370500000000 ] - [ 0.0014589700000000, 0.0014652100000000, 0.0008263300000000 ] - [ -0.0010363300000000, -0.0012240600000000, -0.0013090500000000 ] - [ -0.0010363300000000, 0.0012240600000000, -0.0013090500000000 ] - [ -0.0005200400000000, 0.0009545800000000, -0.0000092600000000 ] - [ -0.0005200400000000, -0.0009545800000000, -0.0000092600000000 ] - [ -0.0013099000000000, 0.0000000000000000, 0.0023304900000000 ] - [ -0.0001397200000000, 0.0027496100000000, 0.0003641700000000 ] - [ 0.0003186300000000, 0.0000000000000000, -0.0004024500000000 ] - [ -0.0001397200000000, -0.0027496100000000, 0.0003641700000000 ] - [ -0.0009744000000000, 0.0003626300000000, 0.0005964200000000 ] - [ -0.0009744000000000, -0.0003626300000000, 0.0005964200000000 ] - [ -0.0003231900000000, -0.0002435600000000, -0.0006616300000000 ] - [ -0.0003231900000000, 0.0002435600000000, -0.0006616300000000 ] - [ -0.0000772000000000, 0.0000000000000000, -0.0046509400000000 ] - [ 0.0001014300000000, -0.0023057100000000, -0.0004785700000000 ] - [ 0.0003250200000000, 0.0000000000000000, 0.0007047300000000 ] - [ 0.0001014300000000, 0.0023057100000000, -0.0004785700000000 ] - [ -0.0002733100000000, 0.0003685300000000, -0.0038536400000000 ] - [ -0.0002733100000000, -0.0003685300000000, -0.0038536400000000 ] - [ 0.0005766500000000, -0.0001726500000000, -0.0033484600000000 ] - [ 0.0005766500000000, 0.0001726500000000, -0.0033484600000000 ] - [ 0.0002229500000000, 0.0000000000000000, 0.0014867100000000 ] - [ -0.0003211400000000, -0.0008288100000000, 0.0024108300000000 ] - [ -0.0006916100000000, 0.0000000000000000, 0.0029350800000000 ] - [ -0.0003211400000000, 0.0008288100000000, 0.0024108300000000 ] - [ 0.0074951900000000, -0.0009480900000000, 0.0031552900000000 ] - [ 0.0074951900000000, 0.0009480900000000, 0.0031552900000000 ] - [ 0.0013818300000000, 0.0007285200000000, 0.0037937100000000 ] - [ 0.0013818300000000, -0.0007285200000000, 0.0037937100000000 ] - [ -0.0045498100000000, 0.0000000000000000, -0.0059811700000000 ] - [ -0.0024602600000000, 0.0018469300000000, -0.0045318200000000 ] - [ -0.0012013600000000, 0.0000000000000000, -0.0036118000000000 ] - [ -0.0024602600000000, -0.0018469300000000, -0.0045318200000000 ] - [ -0.0012027700000000, 0.0000000000000000, 0.0000837200000000 ] - [ -0.0007756900000000, 0.0001735200000000, 0.0000676700000000 ] - [ -0.0004045800000000, 0.0000000000000000, 0.0000449800000000 ] - [ -0.0007756900000000, -0.0001735200000000, 0.0000676700000000 ] - [ 0.0070056000000000, -0.0007204100000000, 0.0003315300000000 ] - [ 0.0070056000000000, 0.0007204100000000, 0.0003315300000000 ] - [ 0.0006856800000000, 0.0002396300000000, -0.0001056100000000 ] - [ 0.0006856800000000, -0.0002396300000000, -0.0001056100000000 ] - [ 0.0044901200000000, 0.0000000000000000, 0.0010677800000000 ] - [ 0.0020085400000000, -0.0003576600000000, -0.0002328400000000 ] - [ 0.0005027100000000, 0.0000000000000000, -0.0001327400000000 ] - [ 0.0020085400000000, 0.0003576600000000, -0.0002328400000000 ] - [ -0.0063169000000000, 0.0014915400000000, -0.0002256000000000 ] - [ -0.0063169000000000, -0.0014915400000000, -0.0002256000000000 ] - [ -0.0013431500000000, -0.0008143700000000, -0.0000474800000000 ] - [ -0.0013431500000000, 0.0008143700000000, -0.0000474800000000 ] - [ -0.0868957900000000, 0.0000000000000000, -0.0016238500000000 ] - [ -0.0090324100000000, -0.0000536900000000, -0.0030978100000000 ] - [ -0.0009701800000000, 0.0000000000000000, -0.0027539600000000 ] - [ -0.0090324100000000, 0.0000536900000000, -0.0030978100000000 ] - [ 0.0027847800000000, -0.0000290000000000, 0.0028581900000000 ] - [ 0.0027847800000000, 0.0000290000000000, 0.0028581900000000 ] - [ 0.0011241300000000, 0.0000145600000000, 0.0027324100000000 ] - [ 0.0011241300000000, -0.0000145600000000, 0.0027324100000000 ] - [ 0.0053159400000000, 0.0000000000000000, 0.0021379400000000 ] - [ 0.0014285300000000, -0.0000191700000000, 0.0027860500000000 ] - [ 0.0002927800000000, 0.0000000000000000, 0.0027748400000000 ] - [ 0.0014285300000000, 0.0000191700000000, 0.0027860500000000 ] - [ -0.0012405600000000, -0.0000333600000000, -0.0027122100000000 ] - [ -0.0012405600000000, 0.0000333600000000, -0.0027122100000000 ] - [ -0.0003380100000000, -0.0000121800000000, -0.0025652500000000 ] - [ -0.0003380100000000, 0.0000121800000000, -0.0025652500000000 ] - [ 0.0154514200000000, 0.0108509000000000, 0.0065901800000000 ] - [ 0.0154514200000000, -0.0108509000000000, 0.0065901800000000 ] - [ -0.0000979900000000, -0.0013596000000000, 0.0034996400000000 ] - [ -0.0000979900000000, 0.0013596000000000, 0.0034996400000000 ] - [ 0.0032960300000000, 0.0000000000000000, 0.0121052000000000 ] - [ 0.0008235800000000, -0.0041577100000000, -0.0007941600000000 ] - [ 0.0005900100000000, 0.0000000000000000, -0.0035460300000000 ] - [ 0.0008235800000000, 0.0041577100000000, -0.0007941600000000 ] - [ -0.0021259400000000, -0.0070247000000000, 0.0053537100000000 ] - [ -0.0021259400000000, 0.0070247000000000, 0.0053537100000000 ] - [ -0.0015933600000000, 0.0008699300000000, -0.0031826500000000 ] - [ -0.0015933600000000, -0.0008699300000000, -0.0031826500000000 ] - [ 0.0020442400000000, 0.0000000000000000, 0.0038336600000000 ] - [ 0.0016020600000000, 0.0006472600000000, 0.0037385400000000 ] - [ 0.0013346300000000, 0.0000000000000000, 0.0037541100000000 ] - [ 0.0016020600000000, -0.0006472600000000, 0.0037385400000000 ] - [ 0.0372217500000000, 0.0000000000000000, -0.0061878300000000 ] - [ 0.0073771400000000, 0.0052898500000000, -0.0006749400000000 ] - [ 0.0034607400000000, 0.0000000000000000, -0.0013929700000000 ] - [ 0.0073771400000000, -0.0052898500000000, -0.0006749400000000 ] - [ -0.0037617200000000, -0.0031310700000000, -0.0073755100000000 ] - [ -0.0037617200000000, 0.0031310700000000, -0.0073755100000000 ] - [ -0.0037455700000000, 0.0007463300000000, 0.0007183800000000 ] - [ -0.0037455700000000, -0.0007463300000000, 0.0007183800000000 ] - [ 0.0048320600000000, 0.0000000000000000, -0.0186650200000000 ] - [ 0.0026515700000000, -0.0015713000000000, -0.0001055500000000 ] - [ 0.0029197300000000, 0.0000000000000000, 0.0011003600000000 ] - [ 0.0026515700000000, 0.0015713000000000, -0.0001055500000000 ] - [ -0.0023291800000000, 0.0004615200000000, -0.0011145800000000 ] - [ -0.0023291800000000, -0.0004615200000000, -0.0011145800000000 ] - [ -0.0028659900000000, -0.0002084800000000, -0.0009871100000000 ] - [ -0.0028659900000000, 0.0002084800000000, -0.0009871100000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0017223600000000, 0.0011898400000000, -0.0018477800000000 ] - [ -0.0017223600000000, -0.0011898400000000, -0.0018477800000000 ] - [ -0.0025188200000000, -0.0002348100000000, -0.0006277900000000 ] - [ -0.0025188200000000, 0.0002348100000000, -0.0006277900000000 ] - [ 0.0025166900000000, 0.0000000000000000, -0.0016204600000000 ] - [ 0.0024410700000000, -0.0003184900000000, 0.0003273400000000 ] - [ 0.0025843000000000, 0.0000000000000000, 0.0005964600000000 ] - [ 0.0024410700000000, 0.0003184900000000, 0.0003273400000000 ] - [ -0.0095080500000000, -0.0002262100000000, 0.0007540200000000 ] - [ -0.0095080500000000, 0.0002262100000000, 0.0007540200000000 ] - [ -0.0035123700000000, 0.0008860100000000, 0.0005634400000000 ] - [ -0.0035123700000000, -0.0008860100000000, 0.0005634400000000 ] - [ 0.0055046600000000, 0.0000000000000000, -0.0044197300000000 ] - [ 0.0041344500000000, 0.0014619800000000, -0.0019358600000000 ] - [ 0.0030729100000000, 0.0000000000000000, -0.0007732700000000 ] - [ 0.0041344500000000, -0.0014619800000000, -0.0019358600000000 ] - [ 0.0004402100000000, 0.0012305700000000, 0.0026763700000000 ] - [ 0.0004402100000000, -0.0012305700000000, 0.0026763700000000 ] - [ -0.0000761900000000, -0.0009505100000000, 0.0013721600000000 ] - [ -0.0000761900000000, 0.0009505100000000, 0.0013721600000000 ] - [ 0.0014233300000000, 0.0000000000000000, -0.0036139200000000 ] - [ 0.0007176100000000, -0.0027722300000000, -0.0017412900000000 ] - [ 0.0002679100000000, 0.0000000000000000, -0.0009627400000000 ] - [ 0.0007176100000000, 0.0027722300000000, -0.0017412900000000 ] - [ 0.0003860900000000, -0.0003599400000000, -0.0019547400000000 ] - [ 0.0003860900000000, 0.0003599400000000, -0.0019547400000000 ] - [ -0.0002658900000000, 0.0002409200000000, -0.0007024000000000 ] - [ -0.0002658900000000, -0.0002409200000000, -0.0007024000000000 ] - [ 0.0009701100000000, 0.0000000000000000, 0.0061587200000000 ] - [ 0.0004983800000000, 0.0022927100000000, 0.0018379400000000 ] - [ 0.0002682900000000, 0.0000000000000000, 0.0006616600000000 ] - [ 0.0004983800000000, -0.0022927100000000, 0.0018379400000000 ] - [ 0.0019894400000000, -0.0003677500000000, -0.0027812200000000 ] - [ 0.0019894400000000, 0.0003677500000000, -0.0027812200000000 ] - [ 0.0011379600000000, 0.0001710700000000, -0.0032860400000000 ] - [ 0.0011379600000000, -0.0001710700000000, -0.0032860400000000 ] - [ -0.0019206800000000, 0.0000000000000000, 0.0051431900000000 ] - [ -0.0013816400000000, 0.0008276500000000, 0.0042214000000000 ] - [ -0.0010217800000000, 0.0000000000000000, 0.0036986200000000 ] - [ -0.0013816400000000, -0.0008276500000000, 0.0042214000000000 ] - [ -0.0059472800000000, 0.0007701800000000, 0.0033238900000000 ] - [ -0.0059472800000000, -0.0007701800000000, 0.0033238900000000 ] - [ 0.0003220200000000, -0.0007242100000000, 0.0028348400000000 ] - [ 0.0003220200000000, 0.0007242100000000, 0.0028348400000000 ] - [ 0.0028428800000000, 0.0000000000000000, -0.0006159500000000 ] - [ 0.0007398300000000, -0.0018659800000000, -0.0020874500000000 ] - [ -0.0005158900000000, 0.0000000000000000, -0.0030199900000000 ] - [ 0.0007398300000000, 0.0018659800000000, -0.0020874500000000 ] - [ 0.0011000700000000, 0.0000000000000000, 0.0002094700000000 ] - [ 0.0006729000000000, -0.0001772000000000, 0.0002245200000000 ] - [ 0.0003015800000000, 0.0000000000000000, 0.0002459200000000 ] - [ 0.0006729000000000, 0.0001772000000000, 0.0002245200000000 ] - [ -0.0069322000000000, 0.0006583700000000, -0.0005190800000000 ] - [ -0.0069322000000000, -0.0006583700000000, -0.0005190800000000 ] - [ -0.0005847400000000, -0.0002331100000000, -0.0001799600000000 ] - [ -0.0005847400000000, 0.0002331100000000, -0.0001799600000000 ] - [ -0.0045786700000000, 0.0000000000000000, -0.0013789800000000 ] - [ -0.0021028600000000, 0.0003538900000000, -0.0000561900000000 ] - [ -0.0006005500000000, 0.0000000000000000, -0.0001573500000000 ] - [ -0.0021028600000000, -0.0003538900000000, -0.0000561900000000 ] - [ 0.0064072900000000, -0.0014569500000000, 0.0005058500000000 ] - [ 0.0064072900000000, 0.0014569500000000, 0.0005058500000000 ] - [ 0.0014456500000000, 0.0008116100000000, 0.0003357800000000 ] - [ 0.0014456500000000, -0.0008116100000000, 0.0003357800000000 ] - [ 0.0861330000000000, 0.0000000000000000, -0.0034403600000000 ] - [ 0.0085720600000000, -0.0000688200000000, -0.0022481500000000 ] - [ 0.0005170600000000, 0.0000000000000000, -0.0026034400000000 ] - [ 0.0085720600000000, 0.0000688200000000, -0.0022481500000000 ] - [ -0.0023335200000000, 0.0000195500000000, 0.0024914600000000 ] - [ -0.0023335200000000, -0.0000195500000000, 0.0024914600000000 ] - [ -0.0006731600000000, -0.0000107300000000, 0.0026270900000000 ] - [ -0.0006731600000000, 0.0000107300000000, 0.0026270900000000 ] - [ -0.0057709700000000, 0.0000000000000000, 0.0032496100000000 ] - [ -0.0018777000000000, 0.0000245400000000, 0.0025834300000000 ] - [ -0.0007407500000000, 0.0000000000000000, 0.0025901000000000 ] - [ -0.0018777000000000, -0.0000245400000000, 0.0025834300000000 ] - [ 0.0016886000000000, 0.0000333700000000, -0.0026574300000000 ] - [ 0.0016886000000000, -0.0000333700000000, -0.0026574300000000 ] - [ 0.0007866900000000, 0.0000106800000000, -0.0027993200000000 ] - [ 0.0007866900000000, -0.0000106800000000, -0.0027993200000000 ] - [ -0.0176291100000000, -0.0110161100000000, 0.0005646100000000 ] - [ -0.0176291100000000, 0.0110161100000000, 0.0005646100000000 ] - [ -0.0019185600000000, 0.0013683300000000, 0.0037108000000000 ] - [ -0.0019185600000000, -0.0013683300000000, 0.0037108000000000 ] - [ -0.0012129900000000, 0.0000000000000000, -0.0193751100000000 ] - [ 0.0012087100000000, 0.0041540500000000, -0.0064128300000000 ] - [ 0.0014331400000000, 0.0000000000000000, -0.0036631200000000 ] - [ 0.0012087100000000, -0.0041540500000000, -0.0064128300000000 ] - [ 0.0000432100000000, 0.0069894600000000, -0.0125221800000000 ] - [ 0.0000432100000000, -0.0069894600000000, -0.0125221800000000 ] - [ -0.0004372700000000, -0.0008681300000000, -0.0040256500000000 ] - [ -0.0004372700000000, 0.0008681300000000, -0.0040256500000000 ] - [ -0.0000245500000000, 0.0000000000000000, 0.0033708000000000 ] - [ 0.0004181800000000, -0.0006450100000000, 0.0034681500000000 ] - [ 0.0006866100000000, 0.0000000000000000, 0.0034530900000000 ] - [ 0.0004181800000000, 0.0006450100000000, 0.0034681500000000 ] - [ -0.0304425200000000, 0.0000000000000000, 0.0036093700000000 ] - [ -0.0010393300000000, -0.0052569600000000, -0.0018314400000000 ] - [ 0.0028760700000000, 0.0000000000000000, -0.0011048000000000 ] - [ -0.0010393300000000, 0.0052569600000000, -0.0018314400000000 ] - [ -0.0026042400000000, 0.0031114600000000, 0.0098499800000000 ] - [ -0.0026042400000000, -0.0031114600000000, 0.0098499800000000 ] - [ -0.0025958400000000, -0.0007440400000000, 0.0017795700000000 ] - [ -0.0025958400000000, 0.0007440400000000, 0.0017795700000000 ] - [ 0.0016312100000000, 0.0000000000000000, 0.0212862400000000 ] - [ 0.0037245200000000, 0.0015468900000000, 0.0026021400000000 ] - [ 0.0034242800000000, 0.0000000000000000, 0.0013996900000000 ] - [ 0.0037245200000000, -0.0015468900000000, 0.0026021400000000 ] - [ -0.0040061800000000, -0.0004633900000000, -0.0013865000000000 ] - [ -0.0040061800000000, 0.0004633900000000, -0.0013865000000000 ] - [ -0.0034699300000000, 0.0002100400000000, -0.0015133400000000 ] - [ -0.0034699300000000, -0.0002100400000000, -0.0015133400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0032946800000000, 0.0014622700000000, -0.0002059600000000 ] - [ -0.0022886400000000, 0.0014793300000000, -0.0008938800000000 ] - [ -0.0024110900000000, -0.0014776900000000, -0.0009521000000000 ] - [ -0.0031712700000000, -0.0014821700000000, -0.0001581400000000 ] - [ 0.0027918700000000, 0.0013033400000000, 0.0005604900000000 ] - [ 0.0031707800000000, -0.0001471000000000, -0.0003247600000000 ] - [ 0.0027935500000000, -0.0009918300000000, 0.0005511200000000 ] - [ 0.0024133300000000, -0.0001552200000000, 0.0014291600000000 ] - [ -0.0050525100000000, 0.0081426500000000, 0.0026177300000000 ] - [ -0.0002273000000000, 0.0083559800000000, -0.0016727700000000 ] - [ -0.0043807900000000, -0.0028944300000000, 0.0014586200000000 ] - [ -0.0012196200000000, -0.0028848700000000, -0.0003433200000000 ] - [ 0.0027897200000000, 0.0034206700000000, -0.0005551100000000 ] - [ 0.0021136100000000, -0.0007417400000000, 0.0006934000000000 ] - [ 0.0027905700000000, -0.0015803500000000, -0.0005506100000000 ] - [ 0.0034686000000000, -0.0007516100000000, -0.0017966600000000 ] - [ -0.0005621600000000, 0.0015025600000000, -0.0000372700000000 ] - [ -0.0000290300000000, 0.0015093900000000, 0.0014010900000000 ] - [ -0.0000935800000000, -0.0014195900000000, 0.0011247500000000 ] - [ -0.0004976300000000, -0.0014250000000000, 0.0002437000000000 ] - [ 0.0002394100000000, 0.0075931800000000, -0.0006785800000000 ] - [ 0.0028182900000000, -0.0015112700000000, -0.0011873200000000 ] - [ 0.0002968400000000, -0.0016628300000000, -0.0006824900000000 ] - [ -0.0022056100000000, -0.0015133100000000, -0.0001844000000000 ] - [ 0.0004058300000000, 0.0006955200000000, -0.0018011600000000 ] - [ -0.0009968300000000, 0.0006998800000000, 0.0004384300000000 ] - [ -0.0005346300000000, -0.0006916600000000, -0.0003057600000000 ] - [ -0.0000583000000000, -0.0006936000000000, -0.0010554100000000 ] - [ 0.0003379600000000, 0.0071178000000000, 0.0007059700000000 ] - [ -0.0015051600000000, -0.0015054800000000, -0.0011753900000000 ] - [ 0.0002944400000000, -0.0015559300000000, 0.0006808500000000 ] - [ 0.0020794900000000, -0.0015077400000000, 0.0025268500000000 ] - [ 0.0015532600000000, 0.0008126600000000, -0.0026209400000000 ] - [ 0.0001551600000000, 0.0008251000000000, -0.0040031100000000 ] - [ 0.0006249600000000, -0.0008215400000000, -0.0036753700000000 ] - [ 0.0010828600000000, -0.0008249800000000, -0.0029590600000000 ] - [ -0.0008552100000000, 0.0023474100000000, 0.0033192200000000 ] - [ -0.0012413000000000, -0.0004472500000000, 0.0025485300000000 ] - [ -0.0008564100000000, -0.0014502000000000, 0.0033143600000000 ] - [ -0.0004669400000000, -0.0004589600000000, 0.0040829600000000 ] - [ 0.0025618000000000, 0.0082666300000000, 0.0059271200000000 ] - [ -0.0010633600000000, 0.0084927500000000, 0.0004154300000000 ] - [ 0.0020743100000000, -0.0028507300000000, 0.0047641200000000 ] - [ -0.0003506800000000, -0.0028424700000000, 0.0018820100000000 ] - [ -0.0008548000000000, 0.0032892800000000, -0.0033193400000000 ] - [ 0.0003709800000000, -0.0007005700000000, -0.0028842300000000 ] - [ -0.0008527900000000, -0.0017319300000000, -0.0033138700000000 ] - [ -0.0020782100000000, -0.0007125500000000, -0.0037471700000000 ] - [ -0.0000506200000000, 0.0009481700000000, 0.0001450400000000 ] - [ -0.0001997300000000, -0.0000362800000000, 0.0001034200000000 ] - [ -0.0000507000000000, -0.0008637500000000, 0.0001441800000000 ] - [ 0.0000984600000000, -0.0000410100000000, 0.0001849800000000 ] - [ -0.0009275200000000, 0.0026208000000000, 0.0024077100000000 ] - [ 0.0009991500000000, 0.0027453700000000, -0.0025640000000000 ] - [ 0.0003636800000000, -0.0023747100000000, -0.0014993400000000 ] - [ -0.0002586100000000, -0.0023728300000000, 0.0011943600000000 ] - [ -0.0000493400000000, 0.0041165700000000, -0.0001568500000000 ] - [ -0.0004375200000000, -0.0009927800000000, 0.0013192200000000 ] - [ -0.0000500200000000, -0.0014698800000000, -0.0001421600000000 ] - [ 0.0003387200000000, -0.0009964600000000, -0.0015994400000000 ] - [ -0.0003719500000000, 0.0017291700000000, 0.0004994200000000 ] - [ 0.0004693300000000, 0.0017462100000000, -0.0002172500000000 ] - [ -0.0001143200000000, -0.0016812100000000, -0.0000595900000000 ] - [ 0.0002134900000000, -0.0016841600000000, 0.0003457500000000 ] - [ -0.0002757800000000, -0.0844543400000000, -0.0023724400000000 ] - [ -0.0002353300000000, 0.0254746300000000, -0.0025485000000000 ] - [ -0.0002256700000000, 0.0036968800000000, -0.0026778400000000 ] - [ -0.0002190400000000, 0.0250442800000000, -0.0027958000000000 ] - [ 0.0002004700000000, -0.0007571700000000, 0.0030900300000000 ] - [ 0.0002501100000000, -0.0007617700000000, 0.0022688600000000 ] - [ 0.0002381100000000, 0.0007661800000000, 0.0023731400000000 ] - [ 0.0002115700000000, 0.0007698000000000, 0.0029843800000000 ] - [ -0.0002265900000000, -0.0011942200000000, 0.0026747300000000 ] - [ -0.0002038000000000, 0.0000672600000000, 0.0032967900000000 ] - [ -0.0002252600000000, 0.0011254000000000, 0.0026834000000000 ] - [ -0.0002466600000000, 0.0000800700000000, 0.0020693700000000 ] - [ 0.0001912300000000, -0.0008008900000000, -0.0029281700000000 ] - [ 0.0002585700000000, -0.0008084700000000, -0.0024349400000000 ] - [ 0.0002137400000000, 0.0008199100000000, -0.0027062900000000 ] - [ 0.0002372200000000, 0.0008233800000000, -0.0026568100000000 ] - [ 0.0090012500000000, -0.0012040500000000, 0.0035103800000000 ] - [ -0.0110622800000000, -0.0012747500000000, 0.0037280500000000 ] - [ -0.0019927900000000, 0.0026712200000000, 0.0033301400000000 ] - [ -0.0000427100000000, 0.0026733500000000, 0.0038813700000000 ] - [ 0.0010346100000000, -0.0110785100000000, -0.0035714300000000 ] - [ -0.0007408800000000, 0.0032096900000000, -0.0074492300000000 ] - [ 0.0010099500000000, 0.0031326700000000, -0.0036130100000000 ] - [ 0.0027542700000000, 0.0032226500000000, 0.0002220600000000 ] - [ -0.0069986900000000, -0.0011181100000000, -0.0106013200000000 ] - [ 0.0049949000000000, -0.0011858600000000, 0.0033930200000000 ] - [ -0.0004554100000000, 0.0024828300000000, -0.0024820600000000 ] - [ -0.0015643200000000, 0.0024836300000000, -0.0047171200000000 ] - [ 0.0010117800000000, -0.0019131900000000, 0.0036011900000000 ] - [ 0.0014014100000000, 0.0002296800000000, 0.0037221800000000 ] - [ 0.0010126200000000, 0.0014378500000000, 0.0036053200000000 ] - [ 0.0006240100000000, 0.0002395900000000, 0.0034862800000000 ] - [ 0.0031231000000000, -0.0125106000000000, -0.0012220100000000 ] - [ 0.0069596700000000, 0.0033513200000000, -0.0013167500000000 ] - [ 0.0031755600000000, 0.0033310600000000, -0.0012473100000000 ] - [ -0.0005947900000000, 0.0033645200000000, -0.0011879800000000 ] - [ -0.0065238300000000, -0.0011872100000000, 0.0088623100000000 ] - [ 0.0001913100000000, -0.0012134200000000, -0.0063860700000000 ] - [ -0.0027465300000000, 0.0021358500000000, 0.0001129900000000 ] - [ -0.0035891100000000, 0.0021389800000000, 0.0023693200000000 ] - [ 0.0032009200000000, -0.0108454800000000, 0.0011731300000000 ] - [ 0.0006124100000000, 0.0027252600000000, 0.0043686600000000 ] - [ 0.0031670700000000, 0.0027840500000000, 0.0012532200000000 ] - [ 0.0057247800000000, 0.0027418500000000, -0.0018524400000000 ] - [ -0.0029575200000000, -0.0009328200000000, -0.0013811200000000 ] - [ -0.0033832800000000, -0.0009425500000000, -0.0011202800000000 ] - [ -0.0033585400000000, 0.0009402600000000, -0.0011664100000000 ] - [ -0.0029833800000000, 0.0009442700000000, -0.0013321700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006939500000000, 0.0015928500000000, -0.0020946300000000 ] - [ -0.0006939500000000, -0.0015928500000000, -0.0020946300000000 ] - [ -0.0020671100000000, -0.0009741100000000, -0.0009643800000000 ] - [ -0.0020671100000000, 0.0009741100000000, -0.0009643800000000 ] - [ 0.0029940600000000, 0.0000000000000000, -0.0034894200000000 ] - [ 0.0027871400000000, -0.0002871500000000, -0.0009753400000000 ] - [ 0.0027118300000000, 0.0000000000000000, 0.0000998200000000 ] - [ 0.0027871400000000, 0.0002871500000000, -0.0009753400000000 ] - [ -0.0037393100000000, 0.0016296800000000, 0.0075550400000000 ] - [ -0.0037393100000000, -0.0016296800000000, 0.0075550400000000 ] - [ -0.0029949000000000, 0.0003429800000000, 0.0010465300000000 ] - [ -0.0029949000000000, -0.0003429800000000, 0.0010465300000000 ] - [ 0.0049323400000000, 0.0000000000000000, -0.0002156400000000 ] - [ 0.0034949200000000, 0.0011602900000000, -0.0004131800000000 ] - [ 0.0029629000000000, 0.0000000000000000, -0.0004204600000000 ] - [ 0.0034949200000000, -0.0011602900000000, -0.0004131800000000 ] - [ -0.0016085200000000, -0.0015838700000000, -0.0026498600000000 ] - [ -0.0016085200000000, 0.0015838700000000, -0.0026498600000000 ] - [ -0.0006271100000000, 0.0008102900000000, -0.0003550500000000 ] - [ -0.0006271100000000, -0.0008102900000000, -0.0003550500000000 ] - [ 0.0019897600000000, 0.0000000000000000, 0.0066447200000000 ] - [ 0.0009780700000000, -0.0003137600000000, 0.0015802800000000 ] - [ 0.0004240300000000, 0.0000000000000000, -0.0000027300000000 ] - [ 0.0009780700000000, 0.0003137600000000, 0.0015802800000000 ] - [ 0.0004736500000000, -0.0001616600000000, -0.0029219300000000 ] - [ 0.0004736500000000, 0.0001616600000000, -0.0029219300000000 ] - [ -0.0001660700000000, -0.0000283900000000, -0.0014547500000000 ] - [ -0.0001660700000000, 0.0000283900000000, -0.0014547500000000 ] - [ -0.0047581000000000, 0.0000000000000000, 0.0048339600000000 ] - [ -0.0006417000000000, -0.0016499200000000, 0.0025402400000000 ] - [ 0.0001456500000000, 0.0000000000000000, 0.0012722600000000 ] - [ -0.0006417000000000, 0.0016499200000000, 0.0025402400000000 ] - [ -0.0004356200000000, 0.0005768900000000, -0.0050897700000000 ] - [ -0.0004356200000000, -0.0005768900000000, -0.0050897700000000 ] - [ 0.0007264100000000, -0.0002085800000000, -0.0036784700000000 ] - [ 0.0007264100000000, 0.0002085800000000, -0.0036784700000000 ] - [ -0.0017961700000000, 0.0000000000000000, -0.0003783300000000 ] - [ -0.0011488300000000, -0.0013647300000000, 0.0015258600000000 ] - [ -0.0008272800000000, 0.0000000000000000, 0.0028879600000000 ] - [ -0.0011488300000000, 0.0013647300000000, 0.0015258600000000 ] - [ 0.0017203000000000, 0.0011107700000000, 0.0108924400000000 ] - [ 0.0017203000000000, -0.0011107700000000, 0.0108924400000000 ] - [ 0.0010332000000000, 0.0007408600000000, 0.0040092000000000 ] - [ 0.0010332000000000, -0.0007408600000000, 0.0040092000000000 ] - [ -0.0036288500000000, 0.0000000000000000, -0.0022162000000000 ] - [ -0.0019622300000000, 0.0008417900000000, -0.0027380900000000 ] - [ -0.0009197500000000, 0.0000000000000000, -0.0030114100000000 ] - [ -0.0019622300000000, -0.0008417900000000, -0.0027380900000000 ] - [ -0.0002226800000000, 0.0000000000000000, -0.0011220200000000 ] - [ -0.0000977100000000, -0.0001235300000000, -0.0007627000000000 ] - [ -0.0000146900000000, 0.0000000000000000, -0.0003711400000000 ] - [ -0.0000977100000000, 0.0001235300000000, -0.0007627000000000 ] - [ 0.0017698800000000, 0.0037432500000000, 0.0011149900000000 ] - [ 0.0017698800000000, -0.0037432500000000, 0.0011149900000000 ] - [ -0.0002341300000000, -0.0010577300000000, 0.0005333000000000 ] - [ -0.0002341300000000, 0.0010577300000000, 0.0005333000000000 ] - [ 0.0013292900000000, 0.0000000000000000, -0.0090015600000000 ] - [ 0.0002591500000000, 0.0016252200000000, -0.0014989700000000 ] - [ -0.0001213100000000, 0.0000000000000000, -0.0005035600000000 ] - [ 0.0002591500000000, -0.0016252200000000, -0.0014989700000000 ] - [ -0.0001688900000000, 0.0000498700000000, 0.0020587900000000 ] - [ -0.0001688900000000, -0.0000498700000000, 0.0020587900000000 ] - [ 0.0002838600000000, 0.0003236900000000, 0.0009251700000000 ] - [ 0.0002838600000000, -0.0003236900000000, 0.0009251700000000 ] - [ 0.0008291200000000, 0.0000000000000000, -0.0708966400000000 ] - [ -0.0006440100000000, -0.0001782600000000, -0.0107357800000000 ] - [ -0.0003001100000000, 0.0000000000000000, -0.0034273500000000 ] - [ -0.0006440100000000, 0.0001782600000000, -0.0107357800000000 ] - [ 0.0004053100000000, 0.0004087900000000, 0.0035500800000000 ] - [ 0.0004053100000000, -0.0004087900000000, 0.0035500800000000 ] - [ 0.0002761200000000, -0.0003054400000000, 0.0030580600000000 ] - [ 0.0002761200000000, 0.0003054400000000, 0.0030580600000000 ] - [ 0.0003325500000000, 0.0000000000000000, 0.0024381300000000 ] - [ -0.0003267200000000, 0.0006152900000000, 0.0021001300000000 ] - [ -0.0003168800000000, 0.0000000000000000, 0.0023474400000000 ] - [ -0.0003267200000000, -0.0006152900000000, 0.0021001300000000 ] - [ 0.0002522900000000, 0.0002399400000000, 0.0008821800000000 ] - [ 0.0002522900000000, -0.0002399400000000, 0.0008821800000000 ] - [ 0.0001077200000000, 0.0000274000000000, -0.0017486700000000 ] - [ 0.0001077200000000, -0.0000274000000000, -0.0017486700000000 ] - [ 0.0033967300000000, 0.0000099500000000, -0.0028280600000000 ] - [ 0.0033967300000000, -0.0000099500000000, -0.0028280600000000 ] - [ -0.0009372100000000, -0.0002745000000000, 0.0024934700000000 ] - [ -0.0009372100000000, 0.0002745000000000, 0.0024934700000000 ] - [ 0.0146147400000000, 0.0000000000000000, 0.0148068600000000 ] - [ 0.0023313200000000, -0.0045815600000000, -0.0008632700000000 ] - [ 0.0010847400000000, 0.0000000000000000, -0.0035224100000000 ] - [ 0.0023313200000000, 0.0045815600000000, -0.0008632700000000 ] - [ 0.0078024300000000, -0.0081433300000000, 0.0057421600000000 ] - [ 0.0078024300000000, 0.0081433300000000, 0.0057421600000000 ] - [ -0.0006208400000000, 0.0010722400000000, -0.0035928000000000 ] - [ -0.0006208400000000, -0.0010722400000000, -0.0035928000000000 ] - [ 0.0014825700000000, 0.0000000000000000, 0.0065387100000000 ] - [ 0.0012374000000000, 0.0002684400000000, 0.0051892400000000 ] - [ 0.0010838200000000, 0.0000000000000000, 0.0042265200000000 ] - [ 0.0012374000000000, -0.0002684400000000, 0.0051892400000000 ] - [ -0.0019303500000000, 0.0000000000000000, -0.0114050800000000 ] - [ 0.0021116100000000, -0.0018807400000000, -0.0036287600000000 ] - [ 0.0031510400000000, 0.0000000000000000, -0.0019675700000000 ] - [ 0.0021116100000000, 0.0018807400000000, -0.0036287600000000 ] - [ -0.0094279600000000, 0.0059154000000000, 0.0078742500000000 ] - [ -0.0094279600000000, -0.0059154000000000, 0.0078742500000000 ] - [ -0.0034370100000000, -0.0010143800000000, 0.0014837300000000 ] - [ -0.0034370100000000, 0.0010143800000000, 0.0014837300000000 ] - [ -0.0147260500000000, 0.0000000000000000, 0.0218585400000000 ] - [ 0.0002448500000000, 0.0050602700000000, 0.0022945000000000 ] - [ 0.0030785700000000, 0.0000000000000000, 0.0011167800000000 ] - [ 0.0002448500000000, -0.0050602700000000, 0.0022945000000000 ] - [ -0.0032887900000000, -0.0005471100000000, 0.0020148600000000 ] - [ -0.0032887900000000, 0.0005471100000000, 0.0020148600000000 ] - [ -0.0032161100000000, 0.0002721800000000, -0.0000301300000000 ] - [ -0.0032161100000000, -0.0002721800000000, -0.0000301300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0048740200000000, -0.0015783100000000, 0.0009842100000000 ] - [ -0.0048740200000000, 0.0015783100000000, 0.0009842100000000 ] - [ -0.0035175400000000, 0.0009704000000000, -0.0001461100000000 ] - [ -0.0035175400000000, -0.0009704000000000, -0.0001461100000000 ] - [ 0.0025985400000000, 0.0000000000000000, 0.0045724200000000 ] - [ 0.0028029400000000, 0.0002807000000000, 0.0020844100000000 ] - [ 0.0028784300000000, 0.0000000000000000, 0.0010100000000000 ] - [ 0.0028029400000000, -0.0002807000000000, 0.0020844100000000 ] - [ -0.0017165300000000, -0.0017316100000000, -0.0065084200000000 ] - [ -0.0017165300000000, 0.0017316100000000, -0.0065084200000000 ] - [ -0.0025895500000000, -0.0003363800000000, 0.0000594700000000 ] - [ -0.0025895500000000, 0.0003363800000000, 0.0000594700000000 ] - [ 0.0006482900000000, 0.0000000000000000, -0.0009123500000000 ] - [ 0.0020958700000000, -0.0011572100000000, -0.0007125500000000 ] - [ 0.0026266700000000, 0.0000000000000000, -0.0006951300000000 ] - [ 0.0020958700000000, 0.0011572100000000, -0.0007125500000000 ] - [ 0.0010238400000000, 0.0016044400000000, 0.0040119600000000 ] - [ 0.0010238400000000, -0.0016044400000000, 0.0040119600000000 ] - [ 0.0000334200000000, -0.0008079700000000, 0.0017129500000000 ] - [ 0.0000334200000000, 0.0008079700000000, 0.0017129500000000 ] - [ -0.0014630400000000, 0.0000000000000000, -0.0079578600000000 ] - [ -0.0003871600000000, 0.0003156000000000, -0.0029312500000000 ] - [ 0.0001665100000000, 0.0000000000000000, -0.0013550400000000 ] - [ -0.0003871600000000, -0.0003156000000000, -0.0029312500000000 ] - [ -0.0010680000000000, 0.0001669400000000, 0.0015493500000000 ] - [ -0.0010680000000000, -0.0001669400000000, 0.0015493500000000 ] - [ -0.0004247500000000, 0.0000248700000000, 0.0000850500000000 ] - [ -0.0004247500000000, -0.0000248700000000, 0.0000850500000000 ] - [ 0.0054367300000000, 0.0000000000000000, -0.0033279000000000 ] - [ 0.0012281800000000, 0.0016428100000000, -0.0011528200000000 ] - [ 0.0004445800000000, 0.0000000000000000, 0.0001000800000000 ] - [ 0.0012281800000000, -0.0016428100000000, -0.0011528200000000 ] - [ 0.0021369100000000, -0.0005751100000000, -0.0015450200000000 ] - [ 0.0021369100000000, 0.0005751100000000, -0.0015450200000000 ] - [ 0.0009863800000000, 0.0002067700000000, -0.0029516800000000 ] - [ 0.0009863800000000, -0.0002067700000000, -0.0029516800000000 ] - [ 0.0000654200000000, 0.0000000000000000, 0.0069898300000000 ] - [ -0.0005679700000000, 0.0013522200000000, 0.0051023200000000 ] - [ -0.0008894500000000, 0.0000000000000000, 0.0037465200000000 ] - [ -0.0005679700000000, -0.0013522200000000, 0.0051023200000000 ] - [ -0.0002145900000000, -0.0013799100000000, -0.0044846400000000 ] - [ -0.0002145900000000, 0.0013799100000000, -0.0044846400000000 ] - [ 0.0006784800000000, -0.0007370900000000, 0.0026162000000000 ] - [ 0.0006784800000000, 0.0007370900000000, 0.0026162000000000 ] - [ 0.0019240300000000, 0.0000000000000000, -0.0044282800000000 ] - [ 0.0002414300000000, -0.0008371500000000, -0.0038992300000000 ] - [ -0.0007957300000000, 0.0000000000000000, -0.0036215100000000 ] - [ 0.0002414300000000, 0.0008371500000000, -0.0038992300000000 ] - [ 0.0001195400000000, 0.0000000000000000, 0.0014072200000000 ] - [ -0.0000042500000000, 0.0001178100000000, 0.0010490300000000 ] - [ -0.0000872900000000, 0.0000000000000000, 0.0006587800000000 ] - [ -0.0000042500000000, -0.0001178100000000, 0.0010490300000000 ] - [ -0.0016806300000000, -0.0039051100000000, -0.0011609100000000 ] - [ -0.0016806300000000, 0.0039051100000000, -0.0011609100000000 ] - [ 0.0003355100000000, 0.0010521200000000, -0.0008148600000000 ] - [ 0.0003355100000000, -0.0010521200000000, -0.0008148600000000 ] - [ -0.0014541900000000, 0.0000000000000000, 0.0087662400000000 ] - [ -0.0003613300000000, -0.0016328700000000, 0.0012008100000000 ] - [ 0.0000193200000000, 0.0000000000000000, 0.0002082000000000 ] - [ -0.0003613300000000, 0.0016328700000000, 0.0012008100000000 ] - [ 0.0002787900000000, -0.0000547000000000, -0.0017596900000000 ] - [ 0.0002787900000000, 0.0000547000000000, -0.0017596900000000 ] - [ -0.0001757400000000, -0.0003178900000000, -0.0006298700000000 ] - [ -0.0001757400000000, 0.0003178900000000, -0.0006298700000000 ] - [ -0.0009859800000000, 0.0000000000000000, 0.0652685500000000 ] - [ 0.0002014300000000, 0.0000647800000000, 0.0053559500000000 ] - [ -0.0001528700000000, 0.0000000000000000, -0.0019347800000000 ] - [ 0.0002014300000000, -0.0000647800000000, 0.0053559500000000 ] - [ 0.0000426600000000, -0.0004121900000000, 0.0018185900000000 ] - [ 0.0000426600000000, 0.0004121900000000, 0.0018185900000000 ] - [ 0.0001751200000000, 0.0003054000000000, 0.0023083200000000 ] - [ 0.0001751200000000, -0.0003054000000000, 0.0023083200000000 ] - [ -0.0007831400000000, 0.0000000000000000, 0.0029065300000000 ] - [ -0.0001271400000000, -0.0006141400000000, 0.0032540200000000 ] - [ -0.0001347000000000, 0.0000000000000000, 0.0030118900000000 ] - [ -0.0001271400000000, 0.0006141400000000, 0.0032540200000000 ] - [ 0.0002007500000000, -0.0002532800000000, -0.0062399900000000 ] - [ 0.0002007500000000, 0.0002532800000000, -0.0062399900000000 ] - [ 0.0003446900000000, -0.0000233700000000, -0.0036117400000000 ] - [ 0.0003446900000000, 0.0000233700000000, -0.0036117400000000 ] - [ -0.0053766900000000, 0.0000161900000000, 0.0100428700000000 ] - [ -0.0053766900000000, -0.0000161900000000, 0.0100428700000000 ] - [ -0.0010870700000000, 0.0002715200000000, 0.0047036700000000 ] - [ -0.0010870700000000, -0.0002715200000000, 0.0047036700000000 ] - [ -0.0127521700000000, 0.0000000000000000, -0.0221573500000000 ] - [ -0.0003111300000000, 0.0045874400000000, -0.0063208700000000 ] - [ 0.0009378300000000, 0.0000000000000000, -0.0036721100000000 ] - [ -0.0003111300000000, -0.0045874400000000, -0.0063208700000000 ] - [ -0.0097099200000000, 0.0080496500000000, -0.0128726200000000 ] - [ -0.0097099200000000, -0.0080496500000000, -0.0128726200000000 ] - [ -0.0013996600000000, -0.0010668300000000, -0.0036112800000000 ] - [ -0.0013996600000000, 0.0010668300000000, -0.0036112800000000 ] - [ 0.0005527500000000, 0.0000000000000000, 0.0006638700000000 ] - [ 0.0007882100000000, -0.0002621000000000, 0.0020112100000000 ] - [ 0.0009388900000000, 0.0000000000000000, 0.0029719100000000 ] - [ 0.0007882100000000, 0.0002621000000000, 0.0020112100000000 ] - [ 0.0081438100000000, 0.0000000000000000, 0.0089264200000000 ] - [ 0.0041963400000000, 0.0018508900000000, 0.0011179000000000 ] - [ 0.0031758300000000, 0.0000000000000000, -0.0005328200000000 ] - [ 0.0041963400000000, -0.0018508900000000, 0.0011179000000000 ] - [ 0.0031684700000000, -0.0059799500000000, -0.0053749200000000 ] - [ 0.0031684700000000, 0.0059799500000000, -0.0053749200000000 ] - [ -0.0028871000000000, 0.0010129800000000, 0.0010224700000000 ] - [ -0.0028871000000000, -0.0010129800000000, 0.0010224700000000 ] - [ 0.0208045000000000, 0.0000000000000000, -0.0191761300000000 ] - [ 0.0060649300000000, -0.0050266200000000, 0.0002006100000000 ] - [ 0.0032483600000000, 0.0000000000000000, 0.0013782000000000 ] - [ 0.0060649300000000, 0.0050266200000000, 0.0002006100000000 ] - [ -0.0030473100000000, 0.0005382800000000, -0.0045072800000000 ] - [ -0.0030473100000000, -0.0005382800000000, -0.0045072800000000 ] - [ -0.0031120000000000, -0.0002666300000000, -0.0024633200000000 ] - [ -0.0031120000000000, 0.0002666300000000, -0.0024633200000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004244800000000, 0.0000000000000000, -0.0008260500000000 ] - [ -0.0009253600000000, -0.0002645000000000, -0.0009049000000000 ] - [ -0.0022221800000000, 0.0000000000000000, -0.0004624500000000 ] - [ -0.0009253600000000, 0.0002645000000000, -0.0009049000000000 ] - [ 0.0032744300000000, -0.0001838700000000, -0.0002217500000000 ] - [ 0.0029162100000000, -0.0001507200000000, 0.0006342100000000 ] - [ 0.0029162100000000, 0.0001507200000000, 0.0006342100000000 ] - [ 0.0032744300000000, 0.0001838700000000, -0.0002217500000000 ] - [ -0.0120846200000000, 0.0000000000000000, -0.0007468600000000 ] - [ -0.0071129900000000, 0.0016894000000000, 0.0004658500000000 ] - [ -0.0036653000000000, 0.0000000000000000, 0.0005264300000000 ] - [ -0.0071129900000000, -0.0016894000000000, 0.0004658500000000 ] - [ 0.0000545800000000, 0.0012983300000000, -0.0034101800000000 ] - [ 0.0024585100000000, 0.0002265200000000, -0.0007741900000000 ] - [ 0.0024585100000000, -0.0002265200000000, -0.0007741900000000 ] - [ 0.0000545800000000, -0.0012983300000000, -0.0034101800000000 ] - [ 0.0029059800000000, 0.0000000000000000, 0.0042751900000000 ] - [ 0.0013700200000000, -0.0025787200000000, 0.0023568500000000 ] - [ 0.0000066200000000, 0.0000000000000000, 0.0011052500000000 ] - [ 0.0013700200000000, 0.0025787200000000, 0.0023568500000000 ] - [ 0.0162057500000000, 0.0072617800000000, 0.0047846100000000 ] - [ 0.0009208100000000, -0.0001674000000000, -0.0005366600000000 ] - [ 0.0009208100000000, 0.0001674000000000, -0.0005366600000000 ] - [ 0.0162057500000000, -0.0072617800000000, 0.0047846100000000 ] - [ -0.0016023300000000, 0.0000000000000000, -0.0011396400000000 ] - [ -0.0008919300000000, 0.0002390200000000, -0.0008401700000000 ] - [ -0.0004594800000000, 0.0000000000000000, -0.0005895700000000 ] - [ -0.0008919300000000, -0.0002390200000000, -0.0008401700000000 ] - [ -0.0041652600000000, 0.0013465500000000, 0.0027571300000000 ] - [ -0.0002348000000000, 0.0002274100000000, 0.0009020700000000 ] - [ -0.0002348000000000, -0.0002274100000000, 0.0009020700000000 ] - [ -0.0041652600000000, -0.0013465500000000, 0.0027571300000000 ] - [ -0.0002504400000000, 0.0000000000000000, -0.0023856100000000 ] - [ -0.0000865000000000, 0.0008271500000000, -0.0026722200000000 ] - [ 0.0006881800000000, 0.0000000000000000, -0.0032481200000000 ] - [ -0.0000865000000000, -0.0008271500000000, -0.0026722200000000 ] - [ -0.0019537400000000, -0.0001305300000000, 0.0035127500000000 ] - [ -0.0013798400000000, 0.0000695500000000, 0.0035258300000000 ] - [ -0.0013798400000000, -0.0000695500000000, 0.0035258300000000 ] - [ -0.0019537400000000, 0.0001305300000000, 0.0035127500000000 ] - [ 0.0211328300000000, 0.0000000000000000, 0.0011931500000000 ] - [ 0.0021576800000000, -0.0031338300000000, 0.0038965700000000 ] - [ 0.0009769700000000, 0.0000000000000000, 0.0030894500000000 ] - [ 0.0021576800000000, 0.0031338300000000, 0.0038965700000000 ] - [ 0.0139165500000000, 0.0010232100000000, -0.0049030900000000 ] - [ 0.0001744300000000, -0.0001979700000000, -0.0028537300000000 ] - [ 0.0001744300000000, 0.0001979700000000, -0.0028537300000000 ] - [ 0.0139165500000000, -0.0010232100000000, -0.0049030900000000 ] - [ 0.0008594200000000, 0.0003865600000000, -0.0005707900000000 ] - [ 0.0004388900000000, 0.0000942000000000, 0.0000506500000000 ] - [ 0.0004388900000000, -0.0000942000000000, 0.0000506500000000 ] - [ 0.0008594200000000, -0.0003865600000000, -0.0005707900000000 ] - [ -0.0027468200000000, 0.0000000000000000, -0.0040954500000000 ] - [ -0.0006344400000000, -0.0015040400000000, -0.0014953500000000 ] - [ -0.0001093800000000, 0.0000000000000000, -0.0002363100000000 ] - [ -0.0006344400000000, 0.0015040400000000, -0.0014953500000000 ] - [ -0.0024829000000000, -0.0015938900000000, 0.0016784400000000 ] - [ -0.0008078900000000, -0.0000576400000000, -0.0001883800000000 ] - [ -0.0008078900000000, 0.0000576400000000, -0.0001883800000000 ] - [ -0.0024829000000000, 0.0015938900000000, 0.0016784400000000 ] - [ 0.0231446900000000, 0.0000000000000000, -0.0053662500000000 ] - [ 0.0009944700000000, 0.0044089400000000, 0.0005858300000000 ] - [ 0.0003826700000000, 0.0000000000000000, 0.0000862800000000 ] - [ 0.0009944700000000, -0.0044089400000000, 0.0005858300000000 ] - [ 0.0163872600000000, 0.0100900700000000, 0.0017345100000000 ] - [ 0.0006763000000000, 0.0009753200000000, -0.0025922600000000 ] - [ 0.0006763000000000, -0.0009753200000000, -0.0025922600000000 ] - [ 0.0163872600000000, -0.0100900700000000, 0.0017345100000000 ] - [ 0.0025111000000000, 0.0000000000000000, 0.0163330200000000 ] - [ 0.0000428700000000, -0.0017512700000000, 0.0039964800000000 ] - [ -0.0001900500000000, 0.0000000000000000, 0.0027446200000000 ] - [ 0.0000428700000000, 0.0017512700000000, 0.0039964800000000 ] - [ -0.0012835900000000, -0.0059851700000000, -0.0060711200000000 ] - [ -0.0008012900000000, -0.0005532600000000, 0.0022825200000000 ] - [ -0.0008012900000000, 0.0005532600000000, 0.0022825200000000 ] - [ -0.0012835900000000, 0.0059851700000000, -0.0060711200000000 ] - [ 0.0012561600000000, 0.0000000000000000, -0.0031325300000000 ] - [ 0.0008168000000000, 0.0003882500000000, -0.0028964200000000 ] - [ 0.0005503800000000, 0.0000000000000000, -0.0027450000000000 ] - [ 0.0008168000000000, -0.0003882500000000, -0.0028964200000000 ] - [ -0.1363982400000000, 0.0000000000000000, 0.0128139200000000 ] - [ -0.0095225700000000, 0.0000327500000000, 0.0005241800000000 ] - [ -0.0018405100000000, 0.0000000000000000, 0.0037860300000000 ] - [ -0.0095225700000000, -0.0000327500000000, 0.0005241800000000 ] - [ -0.0044506600000000, 0.0156291300000000, -0.0180780200000000 ] - [ 0.0007703500000000, 0.0012297700000000, -0.0039307300000000 ] - [ 0.0007703500000000, -0.0012297700000000, -0.0039307300000000 ] - [ -0.0044506600000000, -0.0156291300000000, -0.0180780200000000 ] - [ 0.0036662500000000, 0.0000000000000000, -0.0045522700000000 ] - [ 0.0009731400000000, -0.0005411800000000, -0.0038444400000000 ] - [ -0.0004920100000000, 0.0000000000000000, -0.0036784200000000 ] - [ 0.0009731400000000, 0.0005411800000000, -0.0038444400000000 ] - [ 0.0017470900000000, -0.0003303200000000, 0.0034279100000000 ] - [ 0.0011286900000000, -0.0004165400000000, 0.0033777800000000 ] - [ 0.0011286900000000, 0.0004165400000000, 0.0033777800000000 ] - [ 0.0017470900000000, 0.0003303200000000, 0.0034279100000000 ] - [ 0.0198991600000000, -0.0140519500000000, 0.0018909700000000 ] - [ 0.0040697600000000, -0.0013566400000000, -0.0008926300000000 ] - [ 0.0040697600000000, 0.0013566400000000, -0.0008926300000000 ] - [ 0.0198991600000000, 0.0140519500000000, 0.0018909700000000 ] - [ 0.0039301400000000, 0.0000000000000000, 0.0010447900000000 ] - [ -0.0008095700000000, -0.0002710300000000, 0.0019475400000000 ] - [ -0.0026122500000000, 0.0000000000000000, 0.0014920200000000 ] - [ -0.0008095700000000, 0.0002710300000000, 0.0019475400000000 ] - [ 0.0027763300000000, 0.0023171500000000, 0.0075198700000000 ] - [ 0.0026991700000000, 0.0007238700000000, 0.0015051400000000 ] - [ 0.0026991700000000, -0.0007238700000000, 0.0015051400000000 ] - [ 0.0027763300000000, -0.0023171500000000, 0.0075198700000000 ] - [ -0.0050373800000000, 0.0000000000000000, -0.0017817100000000 ] - [ -0.0043077100000000, 0.0000100100000000, -0.0016939400000000 ] - [ -0.0036206300000000, 0.0000000000000000, -0.0014772900000000 ] - [ -0.0043077100000000, -0.0000100100000000, -0.0016939400000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0060197100000000, 0.0000000000000000, -0.0002492200000000 ] - [ -0.0046692800000000, 0.0002746500000000, -0.0001865000000000 ] - [ -0.0033638900000000, 0.0000000000000000, -0.0006446000000000 ] - [ -0.0046692800000000, -0.0002746500000000, -0.0001865000000000 ] - [ 0.0023147600000000, 0.0001867300000000, 0.0013431200000000 ] - [ 0.0026722100000000, 0.0001513100000000, 0.0004749900000000 ] - [ 0.0026722100000000, -0.0001513100000000, 0.0004749900000000 ] - [ 0.0023147600000000, -0.0001867300000000, 0.0013431200000000 ] - [ 0.0065141600000000, 0.0000000000000000, 0.0018678700000000 ] - [ 0.0015286800000000, -0.0017170500000000, 0.0006533200000000 ] - [ -0.0019181200000000, 0.0000000000000000, 0.0005802500000000 ] - [ 0.0015286800000000, 0.0017170500000000, 0.0006533200000000 ] - [ 0.0055348800000000, -0.0013132300000000, 0.0023266000000000 ] - [ 0.0031241000000000, -0.0002296200000000, -0.0003291400000000 ] - [ 0.0031241000000000, 0.0002296200000000, -0.0003291400000000 ] - [ 0.0055348800000000, 0.0013132300000000, 0.0023266000000000 ] - [ -0.0034894600000000, 0.0000000000000000, -0.0028999700000000 ] - [ -0.0019546100000000, 0.0025710000000000, -0.0009833100000000 ] - [ -0.0005961700000000, 0.0000000000000000, 0.0002590800000000 ] - [ -0.0019546100000000, -0.0025710000000000, -0.0009833100000000 ] - [ -0.0156939000000000, -0.0071309800000000, -0.0060427200000000 ] - [ -0.0003252800000000, 0.0001851300000000, -0.0008207900000000 ] - [ -0.0003252800000000, -0.0001851300000000, -0.0008207900000000 ] - [ -0.0156939000000000, 0.0071309800000000, -0.0060427200000000 ] - [ 0.0010120300000000, 0.0000000000000000, -0.0002219600000000 ] - [ 0.0003003900000000, -0.0002420900000000, -0.0005234800000000 ] - [ -0.0001318900000000, 0.0000000000000000, -0.0007769200000000 ] - [ 0.0003003900000000, 0.0002420900000000, -0.0005234800000000 ] - [ 0.0047566700000000, -0.0013485400000000, -0.0014103000000000 ] - [ 0.0008258000000000, -0.0002309000000000, 0.0004618200000000 ] - [ 0.0008258000000000, 0.0002309000000000, 0.0004618200000000 ] - [ 0.0047566700000000, 0.0013485400000000, -0.0014103000000000 ] - [ 0.0019558200000000, 0.0000000000000000, -0.0042509200000000 ] - [ 0.0017974400000000, -0.0008315300000000, -0.0039621700000000 ] - [ 0.0010191000000000, 0.0000000000000000, -0.0033829600000000 ] - [ 0.0017974400000000, 0.0008315300000000, -0.0039621700000000 ] - [ 0.0002464300000000, 0.0001288200000000, 0.0031108100000000 ] - [ -0.0003281200000000, -0.0000718900000000, 0.0031020300000000 ] - [ -0.0003281200000000, 0.0000718900000000, 0.0031020300000000 ] - [ 0.0002464300000000, -0.0001288200000000, 0.0031108100000000 ] - [ -0.0174639700000000, 0.0000000000000000, 0.0043022300000000 ] - [ -0.0004260000000000, 0.0031221500000000, 0.0027343200000000 ] - [ 0.0007379400000000, 0.0000000000000000, 0.0035406700000000 ] - [ -0.0004260000000000, -0.0031221500000000, 0.0027343200000000 ] - [ -0.0156608100000000, -0.0011048200000000, -0.0016758300000000 ] - [ -0.0018850800000000, 0.0002123500000000, -0.0037874300000000 ] - [ -0.0018850800000000, -0.0002123500000000, -0.0037874300000000 ] - [ -0.0156608100000000, 0.0011048200000000, -0.0016758300000000 ] - [ -0.0009686800000000, -0.0003888700000000, 0.0008604500000000 ] - [ -0.0005436700000000, -0.0000934200000000, 0.0002363500000000 ] - [ -0.0005436700000000, 0.0000934200000000, 0.0002363500000000 ] - [ -0.0009686800000000, 0.0003888700000000, 0.0008604500000000 ] - [ 0.0028539000000000, 0.0000000000000000, 0.0037644100000000 ] - [ 0.0007519200000000, 0.0015059000000000, 0.0011988600000000 ] - [ 0.0002174200000000, 0.0000000000000000, -0.0000517900000000 ] - [ 0.0007519200000000, -0.0015059000000000, 0.0011988600000000 ] - [ 0.0023961300000000, 0.0016018700000000, -0.0019699900000000 ] - [ 0.0007095000000000, 0.0000539000000000, -0.0001003300000000 ] - [ 0.0007095000000000, -0.0000539000000000, -0.0001003300000000 ] - [ 0.0023961300000000, -0.0016018700000000, -0.0019699900000000 ] - [ -0.0256450000000000, 0.0000000000000000, 0.0063834300000000 ] - [ -0.0009162100000000, -0.0044400800000000, -0.0002969800000000 ] - [ -0.0002872300000000, 0.0000000000000000, 0.0002015100000000 ] - [ -0.0009162100000000, 0.0044400800000000, -0.0002969800000000 ] - [ -0.0166907400000000, -0.0099713600000000, -0.0070531600000000 ] - [ -0.0011397300000000, -0.0009743700000000, -0.0027567000000000 ] - [ -0.0011397300000000, 0.0009743700000000, -0.0027567000000000 ] - [ -0.0166907400000000, 0.0099713600000000, -0.0070531600000000 ] - [ -0.0019991300000000, 0.0000000000000000, -0.0110211100000000 ] - [ 0.0004248800000000, 0.0017443200000000, 0.0013692400000000 ] - [ 0.0006475700000000, 0.0000000000000000, 0.0026132400000000 ] - [ 0.0004248800000000, -0.0017443200000000, 0.0013692400000000 ] - [ 0.0008890800000000, 0.0060084400000000, 0.0114584700000000 ] - [ 0.0003591300000000, 0.0005537500000000, 0.0030778300000000 ] - [ 0.0003591300000000, -0.0005537500000000, 0.0030778300000000 ] - [ 0.0008890800000000, -0.0060084400000000, 0.0114584700000000 ] - [ -0.0008148300000000, 0.0000000000000000, -0.0022201700000000 ] - [ -0.0003707800000000, -0.0003884700000000, -0.0024635800000000 ] - [ -0.0001011400000000, 0.0000000000000000, -0.0026164200000000 ] - [ -0.0003707800000000, 0.0003884700000000, -0.0024635800000000 ] - [ 0.1351521000000000, 0.0000000000000000, -0.0055052000000000 ] - [ 0.0075028500000000, -0.0001946600000000, 0.0066922100000000 ] - [ -0.0001896300000000, 0.0000000000000000, 0.0034047200000000 ] - [ 0.0075028500000000, 0.0001946600000000, 0.0066922100000000 ] - [ 0.0064396300000000, -0.0155855300000000, 0.0108241100000000 ] - [ 0.0012547000000000, -0.0012292200000000, -0.0032565300000000 ] - [ 0.0012547000000000, 0.0012292200000000, -0.0032565300000000 ] - [ 0.0064396300000000, 0.0155855300000000, 0.0108241100000000 ] - [ -0.0056948800000000, 0.0000000000000000, -0.0026235500000000 ] - [ -0.0030128200000000, 0.0005490000000000, -0.0033411300000000 ] - [ -0.0015426600000000, 0.0000000000000000, -0.0035118400000000 ] - [ -0.0030128200000000, -0.0005490000000000, -0.0033411300000000 ] - [ 0.0002891900000000, 0.0003308200000000, 0.0037643200000000 ] - [ 0.0009082200000000, 0.0004187300000000, 0.0038145100000000 ] - [ 0.0009082200000000, -0.0004187300000000, 0.0038145100000000 ] - [ 0.0002891900000000, -0.0003308200000000, 0.0037643200000000 ] - [ -0.0137108900000000, 0.0141739500000000, -0.0043908300000000 ] - [ 0.0022614200000000, 0.0013697600000000, -0.0016035900000000 ] - [ 0.0022614200000000, -0.0013697600000000, -0.0016035900000000 ] - [ -0.0137108900000000, -0.0141739500000000, -0.0043908300000000 ] - [ -0.0102855700000000, 0.0000000000000000, 0.0014359900000000 ] - [ -0.0055209400000000, 0.0002774200000000, 0.0005349700000000 ] - [ -0.0037129500000000, 0.0000000000000000, 0.0010036300000000 ] - [ -0.0055209400000000, -0.0002774200000000, 0.0005349700000000 ] - [ 0.0034943800000000, -0.0023148200000000, -0.0050765000000000 ] - [ 0.0036168100000000, -0.0007290100000000, 0.0009851800000000 ] - [ 0.0036168100000000, 0.0007290100000000, 0.0009851800000000 ] - [ 0.0034943800000000, 0.0023148200000000, -0.0050765000000000 ] - [ -0.0012825900000000, 0.0000000000000000, -0.0007277900000000 ] - [ -0.0020151900000000, -0.0000139500000000, -0.0008085700000000 ] - [ -0.0027041700000000, 0.0000000000000000, -0.0010205600000000 ] - [ -0.0020151900000000, 0.0000139500000000, -0.0008085700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0027894100000000, 0.0072520300000000, -0.0005555100000000 ] - [ -0.0025703800000000, -0.0022317300000000, -0.0034560800000000 ] - [ -0.0027921200000000, -0.0027279300000000, -0.0005576000000000 ] - [ -0.0030160200000000, -0.0022408500000000, 0.0023425100000000 ] - [ 0.0034934200000000, 0.0016645100000000, -0.0027085800000000 ] - [ 0.0026833900000000, -0.0016166800000000, -0.0000104500000000 ] - [ 0.0029022600000000, -0.0016197000000000, 0.0011129300000000 ] - [ 0.0020920800000000, 0.0016576300000000, 0.0038186800000000 ] - [ -0.0027957000000000, 0.0043980100000000, 0.0005542400000000 ] - [ -0.0035032100000000, -0.0006230100000000, 0.0008802800000000 ] - [ -0.0027908600000000, -0.0029922500000000, 0.0005556200000000 ] - [ -0.0020883000000000, -0.0006436300000000, 0.0002256000000000 ] - [ 0.0051015100000000, 0.0020421300000000, 0.0005429200000000 ] - [ 0.0037752900000000, -0.0020716600000000, -0.0003890300000000 ] - [ 0.0018116400000000, -0.0020764700000000, -0.0007138300000000 ] - [ 0.0004832300000000, 0.0020324900000000, -0.0016598900000000 ] - [ -0.0002955400000000, 0.0060876100000000, 0.0006796100000000 ] - [ -0.0015161800000000, -0.0014545100000000, 0.0025692800000000 ] - [ -0.0002949200000000, -0.0030192400000000, 0.0006865400000000 ] - [ 0.0009255600000000, -0.0014701000000000, -0.0012015700000000 ] - [ 0.0037527200000000, 0.0256099300000000, 0.0067414400000000 ] - [ -0.0006962000000000, -0.0069255100000000, -0.0027237200000000 ] - [ 0.0012745100000000, -0.0069006100000000, 0.0013357900000000 ] - [ -0.0026136700000000, 0.0241871400000000, -0.0069754700000000 ] - [ -0.0002955400000000, 0.0013939400000000, -0.0006856900000000 ] - [ 0.0000861500000000, 0.0000230000000000, 0.0002658200000000 ] - [ -0.0002956500000000, -0.0014274900000000, -0.0006829600000000 ] - [ -0.0006788300000000, 0.0000214400000000, -0.0016350300000000 ] - [ 0.0007743900000000, 0.0013229900000000, -0.0002302700000000 ] - [ 0.0006776200000000, -0.0013171100000000, 0.0000291200000000 ] - [ -0.0000836700000000, -0.0013190700000000, 0.0013351900000000 ] - [ -0.0001922600000000, 0.0013109800000000, 0.0016081400000000 ] - [ 0.0008537600000000, 0.0030902800000000, -0.0033151400000000 ] - [ 0.0014351800000000, -0.0006540000000000, -0.0043981600000000 ] - [ 0.0008542200000000, -0.0018365600000000, -0.0033191200000000 ] - [ 0.0002701200000000, -0.0006598000000000, -0.0022359500000000 ] - [ -0.0009668900000000, 0.0012637800000000, 0.0032549900000000 ] - [ -0.0009104400000000, -0.0012617500000000, 0.0032334300000000 ] - [ -0.0007969400000000, -0.0012647700000000, 0.0033989100000000 ] - [ -0.0007389400000000, 0.0012592400000000, 0.0033781000000000 ] - [ 0.0007783900000000, 0.0187750100000000, 0.0033690500000000 ] - [ -0.0039967200000000, -0.0040004200000000, 0.0058595600000000 ] - [ 0.0008507900000000, -0.0033396300000000, 0.0033180000000000 ] - [ 0.0056721500000000, -0.0039867400000000, 0.0007958300000000 ] - [ -0.0009143200000000, 0.0114065500000000, 0.0023412700000000 ] - [ -0.0006750000000000, -0.0067887600000000, -0.0012005600000000 ] - [ -0.0010282300000000, -0.0067688500000000, -0.0054086900000000 ] - [ -0.0009516900000000, 0.0104707100000000, -0.0097072200000000 ] - [ 0.0002884200000000, 0.0018133700000000, 0.0004899400000000 ] - [ -0.0001255900000000, -0.0018353000000000, 0.0008332900000000 ] - [ 0.0000251500000000, -0.0018389100000000, -0.0005445100000000 ] - [ -0.0003910900000000, 0.0018097500000000, -0.0002023100000000 ] - [ 0.0000502200000000, 0.0062469500000000, -0.0001438700000000 ] - [ -0.0020695100000000, -0.0018106500000000, -0.0015931300000000 ] - [ 0.0000498300000000, -0.0025872500000000, -0.0001459400000000 ] - [ 0.0021697200000000, -0.0018194500000000, 0.0013028300000000 ] - [ -0.0031739300000000, 0.0016184000000000, 0.0006447800000000 ] - [ -0.0008471100000000, -0.0016449600000000, 0.0003824700000000 ] - [ 0.0007398700000000, -0.0016463600000000, -0.0006707100000000 ] - [ 0.0030676300000000, 0.0016113300000000, -0.0009372800000000 ] - [ 0.0001084200000000, 0.0152467200000000, 0.0001401200000000 ] - [ 0.0060930800000000, -0.0035907200000000, -0.0014269000000000 ] - [ 0.0000536500000000, -0.0030758700000000, 0.0001440600000000 ] - [ -0.0059403200000000, -0.0035730200000000, 0.0017078800000000 ] - [ 0.0107232300000000, -0.0012602800000000, -0.0026812400000000 ] - [ 0.0011436400000000, 0.0026686800000000, -0.0024027900000000 ] - [ -0.0015839300000000, 0.0026748000000000, -0.0029493300000000 ] - [ -0.0111427000000000, -0.0012181500000000, -0.0026781500000000 ] - [ 0.0002581500000000, -0.0110801500000000, 0.0027400000000000 ] - [ -0.0039371400000000, 0.0032205200000000, -0.0019190900000000 ] - [ 0.0002218000000000, 0.0031332800000000, 0.0026751800000000 ] - [ 0.0043737500000000, 0.0032142800000000, 0.0072531300000000 ] - [ -0.0072413500000000, -0.0011742800000000, 0.0107799400000000 ] - [ -0.0010977200000000, 0.0024809800000000, 0.0037561600000000 ] - [ 0.0006423600000000, 0.0024835900000000, 0.0016160800000000 ] - [ 0.0067739700000000, -0.0011315900000000, -0.0054105400000000 ] - [ 0.0002242800000000, -0.0019136700000000, -0.0026793500000000 ] - [ 0.0008723600000000, 0.0002332600000000, -0.0029470000000000 ] - [ 0.0002257900000000, 0.0014370500000000, -0.0026816800000000 ] - [ -0.0004203700000000, 0.0002379000000000, -0.0024154000000000 ] - [ -0.0014847500000000, -0.1598395800000000, 0.0031248300000000 ] - [ -0.0011237900000000, 0.0425218800000000, 0.0029169300000000 ] - [ -0.0010121000000000, 0.0080470600000000, 0.0036037700000000 ] - [ -0.0008961500000000, 0.0419059200000000, 0.0043033500000000 ] - [ 0.0166446300000000, -0.0028364400000000, -0.0173658200000000 ] - [ 0.0022415800000000, 0.0051422300000000, -0.0054453700000000 ] - [ -0.0002155600000000, 0.0051451100000000, -0.0017830400000000 ] - [ -0.0145700300000000, -0.0027705600000000, 0.0100913100000000 ] - [ -0.0010078300000000, -0.0032049600000000, -0.0036110900000000 ] - [ -0.0004655400000000, 0.0002598500000000, -0.0026220600000000 ] - [ -0.0010105400000000, 0.0026366700000000, -0.0036026400000000 ] - [ -0.0015561100000000, 0.0002711200000000, -0.0045884200000000 ] - [ 0.0006819200000000, -0.0019390600000000, 0.0036647200000000 ] - [ 0.0005949300000000, 0.0019384400000000, 0.0034583300000000 ] - [ 0.0014274400000000, 0.0019448700000000, 0.0037507100000000 ] - [ 0.0013423900000000, -0.0019328400000000, 0.0035462300000000 ] - [ -0.0034978200000000, -0.0038187900000000, -0.0003932400000000 ] - [ 0.0014698700000000, 0.0042890400000000, -0.0014896100000000 ] - [ 0.0048534200000000, 0.0042893400000000, -0.0010120800000000 ] - [ 0.0098366800000000, -0.0037295100000000, -0.0020901300000000 ] - [ -0.0031700700000000, -0.0045043900000000, 0.0012557600000000 ] - [ -0.0030288000000000, 0.0006697500000000, 0.0004031800000000 ] - [ -0.0031673600000000, 0.0031867300000000, 0.0012458800000000 ] - [ -0.0033032900000000, 0.0006833400000000, 0.0020924700000000 ] - [ 0.0082156600000000, -0.0035712600000000, 0.0163977300000000 ] - [ 0.0039510800000000, 0.0039153400000000, 0.0031631200000000 ] - [ 0.0023923800000000, 0.0039256800000000, -0.0006517300000000 ] - [ -0.0018570500000000, -0.0035587800000000, -0.0138716100000000 ] - [ -0.0031699600000000, -0.0037250600000000, -0.0012464400000000 ] - [ -0.0034243900000000, 0.0003677700000000, -0.0013687200000000 ] - [ -0.0031698900000000, 0.0029534800000000, -0.0012488400000000 ] - [ -0.0029162200000000, 0.0003767800000000, -0.0011264800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0031999800000000, 0.0000000000000000, -0.0106248700000000 ] - [ -0.0026453500000000, -0.0029033700000000, -0.0035890400000000 ] - [ -0.0027000400000000, 0.0000000000000000, -0.0010635500000000 ] - [ -0.0026453500000000, 0.0029033700000000, -0.0035890400000000 ] - [ 0.0027710500000000, -0.0003783800000000, -0.0041584300000000 ] - [ 0.0027204700000000, -0.0001059700000000, -0.0006174200000000 ] - [ 0.0027204700000000, 0.0001059700000000, -0.0006174200000000 ] - [ 0.0027710500000000, 0.0003783800000000, -0.0041584300000000 ] - [ -0.0008183400000000, 0.0000000000000000, 0.0034212900000000 ] - [ -0.0022057500000000, -0.0009265400000000, 0.0020329800000000 ] - [ -0.0026963300000000, 0.0000000000000000, 0.0011649600000000 ] - [ -0.0022057500000000, 0.0009265400000000, 0.0020329800000000 ] - [ -0.0000686600000000, 0.0010500500000000, 0.0015068600000000 ] - [ 0.0022583100000000, 0.0007694400000000, 0.0003429000000000 ] - [ 0.0022583100000000, -0.0007694400000000, 0.0003429000000000 ] - [ -0.0000686600000000, -0.0010500500000000, 0.0015068600000000 ] - [ 0.0005459300000000, 0.0000000000000000, -0.0070786500000000 ] - [ -0.0001361500000000, 0.0029951800000000, -0.0025405300000000 ] - [ -0.0003911100000000, 0.0000000000000000, 0.0001505700000000 ] - [ -0.0001361500000000, -0.0029951800000000, -0.0025405300000000 ] - [ 0.0043518700000000, 0.0103599600000000, 0.0208837600000000 ] - [ 0.0007804400000000, -0.0000129600000000, 0.0009592400000000 ] - [ 0.0007804400000000, 0.0000129600000000, 0.0009592400000000 ] - [ 0.0043518700000000, -0.0103599600000000, 0.0208837600000000 ] - [ -0.0012596300000000, 0.0000000000000000, -0.0030164500000000 ] - [ -0.0005862400000000, 0.0001189200000000, -0.0020241300000000 ] - [ -0.0002268500000000, 0.0000000000000000, -0.0013291500000000 ] - [ -0.0005862400000000, -0.0001189200000000, -0.0020241300000000 ] - [ 0.0014700700000000, -0.0008433500000000, 0.0011552800000000 ] - [ 0.0002893400000000, -0.0003496600000000, 0.0011240700000000 ] - [ 0.0002893400000000, 0.0003496600000000, 0.0011240700000000 ] - [ 0.0014700700000000, 0.0008433500000000, 0.0011552800000000 ] - [ 0.0019999000000000, 0.0000000000000000, -0.0062787800000000 ] - [ 0.0016422500000000, -0.0011381700000000, -0.0051987000000000 ] - [ 0.0009258000000000, 0.0000000000000000, -0.0039329700000000 ] - [ 0.0016422500000000, 0.0011381700000000, -0.0051987000000000 ] - [ -0.0009835500000000, -0.0003172200000000, 0.0017391300000000 ] - [ -0.0007813300000000, -0.0002960200000000, 0.0025848600000000 ] - [ -0.0007813300000000, 0.0002960200000000, 0.0025848600000000 ] - [ -0.0009835500000000, 0.0003172200000000, 0.0017391300000000 ] - [ -0.0046686100000000, 0.0000000000000000, 0.0222394100000000 ] - [ 0.0023684600000000, 0.0026839900000000, 0.0068241900000000 ] - [ 0.0010235000000000, 0.0000000000000000, 0.0041293100000000 ] - [ 0.0023684600000000, -0.0026839900000000, 0.0068241900000000 ] - [ -0.0011071300000000, 0.0010307400000000, 0.0104253700000000 ] - [ -0.0006575500000000, 0.0001755900000000, -0.0010594500000000 ] - [ -0.0006575500000000, -0.0001755900000000, -0.0010594500000000 ] - [ -0.0011071300000000, -0.0010307400000000, 0.0104253700000000 ] - [ 0.0002709200000000, 0.0004440900000000, -0.0032302800000000 ] - [ 0.0000619300000000, 0.0003216800000000, -0.0012228700000000 ] - [ 0.0000619300000000, -0.0003216800000000, -0.0012228700000000 ] - [ 0.0002709200000000, -0.0004440900000000, -0.0032302800000000 ] - [ -0.0045536800000000, 0.0000000000000000, -0.0018421700000000 ] - [ -0.0019837400000000, -0.0021070500000000, -0.0001110000000000 ] - [ -0.0002923700000000, 0.0000000000000000, 0.0002066200000000 ] - [ -0.0019837400000000, 0.0021070500000000, -0.0001110000000000 ] - [ 0.0030731800000000, 0.0011493800000000, -0.0016321400000000 ] - [ 0.0000131100000000, 0.0004573000000000, -0.0004530100000000 ] - [ 0.0000131100000000, -0.0004573000000000, -0.0004530100000000 ] - [ 0.0030731800000000, -0.0011493800000000, -0.0016321400000000 ] - [ 0.0019692500000000, 0.0000000000000000, 0.0139183600000000 ] - [ 0.0003709900000000, -0.0010705300000000, 0.0031644200000000 ] - [ -0.0000408500000000, 0.0000000000000000, 0.0007466700000000 ] - [ 0.0003709900000000, 0.0010705300000000, 0.0031644200000000 ] - [ 0.0027614900000000, -0.0001205700000000, -0.0091234400000000 ] - [ -0.0003320000000000, 0.0002730300000000, -0.0037831400000000 ] - [ -0.0003320000000000, -0.0002730300000000, -0.0037831400000000 ] - [ 0.0027614900000000, 0.0001205700000000, -0.0091234400000000 ] - [ 0.0158590200000000, 0.0000000000000000, 0.0210805700000000 ] - [ 0.0030311200000000, -0.0038265100000000, 0.0054123000000000 ] - [ 0.0002836700000000, 0.0000000000000000, 0.0027578200000000 ] - [ 0.0030311200000000, 0.0038265100000000, 0.0054123000000000 ] - [ -0.0092030000000000, 0.0070301400000000, 0.0120009700000000 ] - [ -0.0006455400000000, 0.0011182100000000, 0.0026881300000000 ] - [ -0.0006455400000000, -0.0011182100000000, 0.0026881300000000 ] - [ -0.0092030000000000, -0.0070301400000000, 0.0120009700000000 ] - [ -0.0000003500000000, 0.0000000000000000, 0.0002532300000000 ] - [ 0.0000916600000000, -0.0001156100000000, -0.0010934400000000 ] - [ 0.0000742300000000, 0.0000000000000000, -0.0020555600000000 ] - [ 0.0000916600000000, 0.0001156100000000, -0.0010934400000000 ] - [ 0.0077397400000000, 0.0000000000000000, -0.1275821200000000 ] - [ -0.0040984800000000, 0.0006254500000000, -0.0136542100000000 ] - [ -0.0008235800000000, 0.0000000000000000, 0.0022818100000000 ] - [ -0.0040984800000000, -0.0006254500000000, -0.0136542100000000 ] - [ -0.0133548100000000, -0.0136299000000000, 0.0111684900000000 ] - [ 0.0006744300000000, -0.0018287300000000, -0.0038931900000000 ] - [ 0.0006744300000000, 0.0018287300000000, -0.0038931900000000 ] - [ -0.0133548100000000, 0.0136299000000000, 0.0111684900000000 ] - [ -0.0000423700000000, 0.0000000000000000, -0.0020384700000000 ] - [ -0.0007637100000000, 0.0009830600000000, -0.0030006200000000 ] - [ -0.0009304500000000, 0.0000000000000000, -0.0034348500000000 ] - [ -0.0007637100000000, -0.0009830600000000, -0.0030006200000000 ] - [ 0.0011775400000000, -0.0000558200000000, 0.0069147800000000 ] - [ 0.0012314100000000, 0.0001482200000000, 0.0050688200000000 ] - [ 0.0012314100000000, -0.0001482200000000, 0.0050688200000000 ] - [ 0.0011775400000000, 0.0000558200000000, 0.0069147800000000 ] - [ 0.0020052300000000, 0.0036329100000000, -0.0078675500000000 ] - [ 0.0030450600000000, 0.0003860200000000, -0.0025850600000000 ] - [ 0.0030450600000000, -0.0003860200000000, -0.0025850600000000 ] - [ 0.0020052300000000, -0.0036329100000000, -0.0078675500000000 ] - [ -0.0041082300000000, 0.0000000000000000, 0.0006445700000000 ] - [ -0.0031022300000000, -0.0017674700000000, 0.0006507100000000 ] - [ -0.0030582200000000, 0.0000000000000000, 0.0012005000000000 ] - [ -0.0031022300000000, 0.0017674700000000, 0.0006507100000000 ] - [ 0.0091975600000000, 0.0057583800000000, 0.0134416800000000 ] - [ 0.0035181400000000, 0.0020224900000000, 0.0016157700000000 ] - [ 0.0035181400000000, -0.0020224900000000, 0.0016157700000000 ] - [ 0.0091975600000000, -0.0057583800000000, 0.0134416800000000 ] - [ -0.0032559800000000, 0.0000000000000000, 0.0083103600000000 ] - [ -0.0034996100000000, 0.0003326900000000, 0.0030192400000000 ] - [ -0.0033964800000000, 0.0000000000000000, -0.0000010500000000 ] - [ -0.0034996100000000, -0.0003326900000000, 0.0030192400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0024103100000000, 0.0000000000000000, 0.0094063700000000 ] - [ -0.0029451500000000, 0.0028962700000000, 0.0024899700000000 ] - [ -0.0028856400000000, 0.0000000000000000, -0.0000439900000000 ] - [ -0.0029451500000000, -0.0028962700000000, 0.0024899700000000 ] - [ 0.0028063000000000, 0.0003623300000000, 0.0052808900000000 ] - [ 0.0028658500000000, 0.0001007700000000, 0.0017308400000000 ] - [ 0.0028658500000000, -0.0001007700000000, 0.0017308400000000 ] - [ 0.0028063000000000, -0.0003623300000000, 0.0052808900000000 ] - [ -0.0047783000000000, 0.0000000000000000, -0.0023272100000000 ] - [ -0.0033899100000000, 0.0009398700000000, -0.0009336500000000 ] - [ -0.0028914200000000, 0.0000000000000000, -0.0000602300000000 ] - [ -0.0033899100000000, -0.0009398700000000, -0.0009336500000000 ] - [ 0.0056690000000000, -0.0010581900000000, -0.0026430300000000 ] - [ 0.0033309700000000, -0.0007714200000000, -0.0014583500000000 ] - [ 0.0033309700000000, 0.0007714200000000, -0.0014583500000000 ] - [ 0.0056690000000000, 0.0010581900000000, -0.0026430300000000 ] - [ -0.0011743800000000, 0.0000000000000000, 0.0084768700000000 ] - [ -0.0004585600000000, -0.0030141400000000, 0.0039017200000000 ] - [ -0.0002030400000000, 0.0000000000000000, 0.0012023900000000 ] - [ -0.0004585600000000, 0.0030141400000000, 0.0039017200000000 ] - [ -0.0034046500000000, -0.0094443500000000, -0.0216588700000000 ] - [ -0.0001870200000000, 0.0000214500000000, -0.0023128600000000 ] - [ -0.0001870200000000, -0.0000214500000000, -0.0023128600000000 ] - [ -0.0034046500000000, 0.0094443500000000, -0.0216588700000000 ] - [ 0.0006820200000000, 0.0000000000000000, 0.0016617100000000 ] - [ -0.0000079700000000, -0.0001251200000000, 0.0006607400000000 ] - [ -0.0003665000000000, 0.0000000000000000, -0.0000311000000000 ] - [ -0.0000079700000000, 0.0001251200000000, 0.0006607400000000 ] - [ -0.0008850600000000, 0.0008508800000000, 0.0002244700000000 ] - [ 0.0003035900000000, 0.0003494400000000, 0.0002387900000000 ] - [ 0.0003035900000000, -0.0003494400000000, 0.0002387900000000 ] - [ -0.0008850600000000, -0.0008508800000000, 0.0002244700000000 ] - [ -0.0002676200000000, 0.0000000000000000, -0.0003490400000000 ] - [ 0.0000878900000000, 0.0011289600000000, -0.0014346100000000 ] - [ 0.0007993800000000, 0.0000000000000000, -0.0026986000000000 ] - [ 0.0000878900000000, -0.0011289600000000, -0.0014346100000000 ] - [ -0.0007404600000000, 0.0003142800000000, 0.0049012000000000 ] - [ -0.0009437000000000, 0.0002932100000000, 0.0040525700000000 ] - [ -0.0009437000000000, -0.0002932100000000, 0.0040525700000000 ] - [ -0.0007404600000000, -0.0003142800000000, 0.0049012000000000 ] - [ 0.0068340600000000, 0.0000000000000000, -0.0157891000000000 ] - [ -0.0006428300000000, -0.0026921300000000, -0.0002100000000000 ] - [ 0.0007036900000000, 0.0000000000000000, 0.0024994400000000 ] - [ -0.0006428300000000, 0.0026921300000000, -0.0002100000000000 ] - [ -0.0007095600000000, -0.0003340000000000, -0.0176330500000000 ] - [ -0.0010667400000000, -0.0001639200000000, -0.0055828200000000 ] - [ -0.0010667400000000, 0.0001639200000000, -0.0055828200000000 ] - [ -0.0007095600000000, 0.0003340000000000, -0.0176330500000000 ] - [ -0.0003617300000000, -0.0004641500000000, 0.0035258700000000 ] - [ -0.0001562600000000, -0.0003260900000000, 0.0015088500000000 ] - [ -0.0001562600000000, 0.0003260900000000, 0.0015088500000000 ] - [ -0.0003617300000000, 0.0004641500000000, 0.0035258700000000 ] - [ 0.0046195400000000, 0.0000000000000000, 0.0015516400000000 ] - [ 0.0020843600000000, 0.0021067800000000, -0.0001631200000000 ] - [ 0.0003891700000000, 0.0000000000000000, -0.0004900700000000 ] - [ 0.0020843600000000, -0.0021067800000000, -0.0001631200000000 ] - [ -0.0031870400000000, -0.0011583500000000, 0.0013418100000000 ] - [ -0.0001088100000000, -0.0004606300000000, 0.0001604300000000 ] - [ -0.0001088100000000, 0.0004606300000000, 0.0001604300000000 ] - [ -0.0031870400000000, 0.0011583500000000, 0.0013418100000000 ] - [ -0.0020224500000000, 0.0000000000000000, -0.0135723800000000 ] - [ -0.0002769000000000, 0.0010868000000000, -0.0028706900000000 ] - [ 0.0001374300000000, 0.0000000000000000, -0.0004588100000000 ] - [ -0.0002769000000000, -0.0010868000000000, -0.0028706900000000 ] - [ -0.0032616700000000, 0.0000965500000000, 0.0037421600000000 ] - [ -0.0001198500000000, -0.0002793400000000, -0.0015795500000000 ] - [ -0.0001198500000000, 0.0002793400000000, -0.0015795500000000 ] - [ -0.0032616700000000, -0.0000965500000000, 0.0037421600000000 ] - [ -0.0156227300000000, 0.0000000000000000, -0.0158753900000000 ] - [ -0.0025887300000000, 0.0038440600000000, -0.0000385600000000 ] - [ 0.0001659100000000, 0.0000000000000000, 0.0026155600000000 ] - [ -0.0025887300000000, -0.0038440600000000, -0.0000385600000000 ] - [ 0.0086753600000000, -0.0069638600000000, -0.0066061800000000 ] - [ 0.0001994700000000, -0.0011179300000000, 0.0026746000000000 ] - [ 0.0001994700000000, 0.0011179300000000, 0.0026746000000000 ] - [ 0.0086753600000000, 0.0069638600000000, -0.0066061800000000 ] - [ 0.0004599200000000, 0.0000000000000000, -0.0056277900000000 ] - [ 0.0003600300000000, 0.0001221400000000, -0.0042782600000000 ] - [ 0.0003740200000000, 0.0000000000000000, -0.0033150900000000 ] - [ 0.0003600300000000, -0.0001221400000000, -0.0042782600000000 ] - [ -0.0105309700000000, 0.0000000000000000, 0.1352569000000000 ] - [ 0.0020706500000000, -0.0007612300000000, 0.0208807100000000 ] - [ -0.0012044600000000, 0.0000000000000000, 0.0049221100000000 ] - [ 0.0020706500000000, 0.0007612300000000, 0.0208807100000000 ] - [ 0.0155471700000000, 0.0138297600000000, -0.0184885900000000 ] - [ 0.0013477200000000, 0.0018323100000000, -0.0032971900000000 ] - [ 0.0013477200000000, -0.0018323100000000, -0.0032971900000000 ] - [ 0.0155471700000000, -0.0138297600000000, -0.0184885900000000 ] - [ -0.0019696100000000, 0.0000000000000000, -0.0051832100000000 ] - [ -0.0012658800000000, -0.0009838900000000, -0.0042139700000000 ] - [ -0.0010952900000000, 0.0000000000000000, -0.0037703800000000 ] - [ -0.0012658800000000, 0.0009838900000000, -0.0042139700000000 ] - [ 0.0008395700000000, 0.0000645700000000, 0.0002798000000000 ] - [ 0.0007924900000000, -0.0001444200000000, 0.0021307300000000 ] - [ 0.0007924900000000, 0.0001444200000000, 0.0021307300000000 ] - [ 0.0008395700000000, -0.0000645700000000, 0.0002798000000000 ] - [ 0.0043856400000000, -0.0037033600000000, 0.0053961600000000 ] - [ 0.0032900200000000, -0.0003945700000000, 0.0000897500000000 ] - [ 0.0032900200000000, 0.0003945700000000, 0.0000897500000000 ] - [ 0.0043856400000000, 0.0037033600000000, 0.0053961600000000 ] - [ -0.0022267000000000, 0.0000000000000000, 0.0018892700000000 ] - [ -0.0032270400000000, 0.0017730500000000, 0.0018602700000000 ] - [ -0.0032730700000000, 0.0000000000000000, 0.0013029600000000 ] - [ -0.0032270400000000, -0.0017730500000000, 0.0018602700000000 ] - [ -0.0028203400000000, -0.0056751700000000, -0.0109591700000000 ] - [ 0.0028137700000000, -0.0020250400000000, 0.0008703900000000 ] - [ 0.0028137700000000, 0.0020250400000000, 0.0008703900000000 ] - [ -0.0028203400000000, 0.0056751700000000, -0.0109591700000000 ] - [ -0.0030741200000000, 0.0000000000000000, -0.0108058100000000 ] - [ -0.0028310000000000, -0.0003153800000000, -0.0055237900000000 ] - [ -0.0029345500000000, 0.0000000000000000, -0.0024998500000000 ] - [ -0.0028310000000000, 0.0003153800000000, -0.0055237900000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0047722300000000, 0.0006287200000000, -0.0014772900000000 ] - [ -0.0047722300000000, -0.0006287200000000, -0.0014772900000000 ] - [ -0.0036235400000000, -0.0004000300000000, -0.0008419300000000 ] - [ -0.0036235400000000, 0.0004000300000000, -0.0008419300000000 ] - [ 0.0019529900000000, 0.0000000000000000, 0.0002528300000000 ] - [ 0.0021580400000000, -0.0001348500000000, 0.0003793000000000 ] - [ 0.0024032500000000, 0.0000000000000000, 0.0004287800000000 ] - [ 0.0021580400000000, 0.0001348500000000, 0.0003793000000000 ] - [ 0.0119728000000000, 0.0014995200000000, 0.0008787500000000 ] - [ 0.0119728000000000, -0.0014995200000000, 0.0008787500000000 ] - [ -0.0012465200000000, 0.0001762800000000, 0.0008121500000000 ] - [ -0.0012465200000000, -0.0001762800000000, 0.0008121500000000 ] - [ 0.0188102200000000, 0.0000000000000000, 0.0061510500000000 ] - [ 0.0061813700000000, 0.0014246400000000, -0.0012995200000000 ] - [ 0.0032475700000000, 0.0000000000000000, -0.0005937600000000 ] - [ 0.0061813700000000, -0.0014246400000000, -0.0012995200000000 ] - [ -0.0013661800000000, 0.0005246700000000, 0.0010336300000000 ] - [ -0.0013661800000000, -0.0005246700000000, 0.0010336300000000 ] - [ -0.0006636200000000, -0.0001073500000000, 0.0006008000000000 ] - [ -0.0006636200000000, 0.0001073500000000, 0.0006008000000000 ] - [ -0.0069202200000000, 0.0000000000000000, -0.0026411900000000 ] - [ -0.0023852200000000, -0.0020665100000000, -0.0017333800000000 ] - [ -0.0000772600000000, 0.0000000000000000, -0.0008884600000000 ] - [ -0.0023852200000000, 0.0020665100000000, -0.0017333800000000 ] - [ 0.0016990800000000, 0.0001362700000000, -0.0023097100000000 ] - [ 0.0016990800000000, -0.0001362700000000, -0.0023097100000000 ] - [ 0.0000223300000000, 0.0001561000000000, -0.0008884300000000 ] - [ 0.0000223300000000, -0.0001561000000000, -0.0008884300000000 ] - [ 0.0197148000000000, 0.0000000000000000, -0.0115519400000000 ] - [ 0.0029611300000000, 0.0019239000000000, 0.0015966800000000 ] - [ 0.0006293200000000, 0.0000000000000000, 0.0006193800000000 ] - [ 0.0029611300000000, -0.0019239000000000, 0.0015966800000000 ] - [ 0.0035542800000000, 0.0001425000000000, -0.0038404300000000 ] - [ 0.0035542800000000, -0.0001425000000000, -0.0038404300000000 ] - [ 0.0018195200000000, -0.0003288000000000, -0.0037455000000000 ] - [ 0.0018195200000000, 0.0003288000000000, -0.0037455000000000 ] - [ -0.0008151400000000, 0.0000000000000000, 0.0047593200000000 ] - [ -0.0005537000000000, 0.0010558800000000, 0.0042150800000000 ] - [ -0.0005867500000000, 0.0000000000000000, 0.0035355200000000 ] - [ -0.0005537000000000, -0.0010558800000000, 0.0042150800000000 ] - [ -0.0055091500000000, -0.0004869400000000, 0.0026074500000000 ] - [ -0.0055091500000000, 0.0004869400000000, 0.0026074500000000 ] - [ -0.0002803900000000, 0.0002812800000000, 0.0028192600000000 ] - [ -0.0002803900000000, -0.0002812800000000, 0.0028192600000000 ] - [ -0.0117675100000000, 0.0000000000000000, 0.0037388100000000 ] - [ -0.0025381900000000, -0.0022710900000000, -0.0015303000000000 ] - [ -0.0010634900000000, 0.0000000000000000, -0.0029756400000000 ] - [ -0.0025381900000000, 0.0022710900000000, -0.0015303000000000 ] - [ 0.0003502200000000, 0.0000000000000000, 0.0005860700000000 ] - [ 0.0001549900000000, -0.0003812800000000, 0.0004099600000000 ] - [ 0.0000165100000000, 0.0000000000000000, 0.0001309100000000 ] - [ 0.0001549900000000, 0.0003812800000000, 0.0004099600000000 ] - [ -0.0024651500000000, -0.0009829200000000, 0.0018624500000000 ] - [ -0.0024651500000000, 0.0009829200000000, 0.0018624500000000 ] - [ -0.0005378800000000, 0.0003483300000000, 0.0003642400000000 ] - [ -0.0005378800000000, -0.0003483300000000, 0.0003642400000000 ] - [ -0.0032438500000000, 0.0000000000000000, -0.0020897500000000 ] - [ -0.0011235800000000, 0.0009922100000000, -0.0008036500000000 ] - [ -0.0001723000000000, 0.0000000000000000, -0.0001312500000000 ] - [ -0.0011235800000000, -0.0009922100000000, -0.0008036500000000 ] - [ 0.0162307200000000, -0.0051284100000000, 0.0027232500000000 ] - [ 0.0162307200000000, 0.0051284100000000, 0.0027232500000000 ] - [ 0.0015116200000000, -0.0002882600000000, 0.0007175000000000 ] - [ 0.0015116200000000, 0.0002882600000000, 0.0007175000000000 ] - [ 0.0334115200000000, 0.0000000000000000, -0.0076734800000000 ] - [ 0.0039876000000000, -0.0037683700000000, -0.0037146700000000 ] - [ 0.0000668000000000, 0.0000000000000000, -0.0026847800000000 ] - [ 0.0039876000000000, 0.0037683700000000, -0.0037146700000000 ] - [ -0.0003837500000000, -0.0033600800000000, -0.0036363900000000 ] - [ -0.0003837500000000, 0.0033600800000000, -0.0036363900000000 ] - [ -0.0003521100000000, 0.0004205700000000, 0.0023988200000000 ] - [ -0.0003521100000000, -0.0004205700000000, 0.0023988200000000 ] - [ 0.0013284700000000, 0.0000000000000000, 0.0204667500000000 ] - [ -0.0007671000000000, 0.0025561100000000, 0.0055816400000000 ] - [ -0.0004793400000000, 0.0000000000000000, 0.0027583600000000 ] - [ -0.0007671000000000, -0.0025561100000000, 0.0055816400000000 ] - [ 0.0010699500000000, 0.0002110900000000, -0.0025528300000000 ] - [ 0.0010699500000000, -0.0002110900000000, -0.0025528300000000 ] - [ 0.0005300700000000, -0.0001877900000000, -0.0026210100000000 ] - [ 0.0005300700000000, 0.0001877900000000, -0.0026210100000000 ] - [ 0.0158323900000000, -0.0067330700000000, 0.0024269200000000 ] - [ 0.0158323900000000, 0.0067330700000000, 0.0024269200000000 ] - [ -0.0001083600000000, 0.0016949600000000, 0.0034864900000000 ] - [ -0.0001083600000000, -0.0016949600000000, 0.0034864900000000 ] - [ 0.0081367900000000, 0.0000000000000000, -0.0045692300000000 ] - [ 0.0033667200000000, 0.0001477300000000, -0.0035521400000000 ] - [ 0.0015604600000000, 0.0000000000000000, -0.0035010400000000 ] - [ 0.0033667200000000, -0.0001477300000000, -0.0035521400000000 ] - [ -0.0013522500000000, 0.0050478500000000, -0.0096185000000000 ] - [ -0.0013522500000000, -0.0050478500000000, -0.0096185000000000 ] - [ -0.0014662800000000, -0.0007789600000000, -0.0039594600000000 ] - [ -0.0014662800000000, 0.0007789600000000, -0.0039594600000000 ] - [ -0.0008696300000000, 0.0000000000000000, 0.0037048300000000 ] - [ -0.0001384600000000, -0.0002568500000000, 0.0039428100000000 ] - [ 0.0005497500000000, 0.0000000000000000, 0.0038373000000000 ] - [ -0.0001384600000000, 0.0002568500000000, 0.0039428100000000 ] - [ -0.1199869500000000, 0.0000000000000000, -0.0200376000000000 ] - [ -0.0129576600000000, -0.0001509800000000, -0.0052870200000000 ] - [ 0.0022766700000000, 0.0000000000000000, -0.0014635300000000 ] - [ -0.0129576600000000, 0.0001509800000000, -0.0052870200000000 ] - [ -0.0046406500000000, 0.0038274300000000, 0.0171226700000000 ] - [ -0.0046406500000000, -0.0038274300000000, 0.0171226700000000 ] - [ -0.0034569600000000, -0.0010379100000000, 0.0016464300000000 ] - [ -0.0034569600000000, 0.0010379100000000, 0.0016464300000000 ] - [ 0.0070539800000000, 0.0000000000000000, 0.0013544500000000 ] - [ 0.0053957300000000, -0.0002750100000000, 0.0013819700000000 ] - [ 0.0039802000000000, 0.0000000000000000, 0.0012144800000000 ] - [ 0.0053957300000000, 0.0002750100000000, 0.0013819700000000 ] - [ -0.0026270800000000, -0.0002508500000000, -0.0009866300000000 ] - [ -0.0026270800000000, 0.0002508500000000, -0.0009866300000000 ] - [ -0.0028858600000000, 0.0002364600000000, -0.0009780400000000 ] - [ -0.0028858600000000, -0.0002364600000000, -0.0009780400000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008090200000000, -0.0006184400000000, 0.0003624500000000 ] - [ -0.0008090200000000, 0.0006184400000000, 0.0003624500000000 ] - [ -0.0019558600000000, 0.0003967600000000, -0.0002673300000000 ] - [ -0.0019558600000000, -0.0003967600000000, -0.0002673300000000 ] - [ 0.0036327300000000, 0.0000000000000000, 0.0008433600000000 ] - [ 0.0034250400000000, 0.0001322300000000, 0.0007231800000000 ] - [ 0.0031809700000000, 0.0000000000000000, 0.0006757600000000 ] - [ 0.0034250400000000, -0.0001322300000000, 0.0007231800000000 ] - [ -0.0181676800000000, -0.0022889000000000, 0.0000184000000000 ] - [ -0.0181676800000000, 0.0022889000000000, 0.0000184000000000 ] - [ -0.0043388100000000, -0.0001693200000000, 0.0002962500000000 ] - [ -0.0043388100000000, 0.0001693200000000, 0.0002962500000000 ] - [ -0.0131026000000000, 0.0000000000000000, -0.0072218600000000 ] - [ -0.0005911300000000, -0.0014159100000000, 0.0001894400000000 ] - [ 0.0023398200000000, 0.0000000000000000, -0.0005144000000000 ] - [ -0.0005911300000000, 0.0014159100000000, 0.0001894400000000 ] - [ 0.0007807400000000, -0.0005124600000000, 0.0003467000000000 ] - [ 0.0007807400000000, 0.0005124600000000, 0.0003467000000000 ] - [ 0.0000742900000000, 0.0001026100000000, 0.0007702900000000 ] - [ 0.0000742900000000, -0.0001026100000000, 0.0007702900000000 ] - [ 0.0075285800000000, 0.0000000000000000, 0.0012437200000000 ] - [ 0.0029762100000000, 0.0020486200000000, 0.0003607400000000 ] - [ 0.0006670800000000, 0.0000000000000000, -0.0004769200000000 ] - [ 0.0029762100000000, -0.0020486200000000, 0.0003607400000000 ] - [ -0.0022959800000000, -0.0001472500000000, 0.0009268700000000 ] - [ -0.0022959800000000, 0.0001472500000000, 0.0009268700000000 ] - [ -0.0006121900000000, -0.0001556600000000, -0.0004795100000000 ] - [ -0.0006121900000000, 0.0001556600000000, -0.0004795100000000 ] - [ -0.0191428200000000, 0.0000000000000000, 0.0134824200000000 ] - [ -0.0023751300000000, -0.0019194400000000, -0.0002301500000000 ] - [ -0.0000401100000000, 0.0000000000000000, 0.0007507300000000 ] - [ -0.0023751300000000, 0.0019194400000000, -0.0002301500000000 ] - [ -0.0018364500000000, -0.0001429800000000, -0.0027912800000000 ] - [ -0.0018364500000000, 0.0001429800000000, -0.0027912800000000 ] - [ -0.0001103900000000, 0.0003302100000000, -0.0028875800000000 ] - [ -0.0001103900000000, -0.0003302100000000, -0.0028875800000000 ] - [ -0.0009077700000000, 0.0000000000000000, 0.0018825900000000 ] - [ -0.0011588200000000, -0.0010535600000000, 0.0024179700000000 ] - [ -0.0011258000000000, 0.0000000000000000, 0.0030974500000000 ] - [ -0.0011588200000000, 0.0010535600000000, 0.0024179700000000 ] - [ 0.0072228700000000, 0.0005215600000000, 0.0040414700000000 ] - [ 0.0072228700000000, -0.0005215600000000, 0.0040414700000000 ] - [ 0.0019876000000000, -0.0002853200000000, 0.0038116300000000 ] - [ 0.0019876000000000, 0.0002853200000000, 0.0038116300000000 ] - [ 0.0099362900000000, 0.0000000000000000, -0.0102543000000000 ] - [ 0.0008369600000000, 0.0022566500000000, -0.0050904900000000 ] - [ -0.0006439000000000, 0.0000000000000000, -0.0036536500000000 ] - [ 0.0008369600000000, -0.0022566500000000, -0.0050904900000000 ] - [ -0.0004416100000000, 0.0000000000000000, -0.0003030900000000 ] - [ -0.0002524100000000, 0.0003799500000000, -0.0001231300000000 ] - [ -0.0001154000000000, 0.0000000000000000, 0.0001574200000000 ] - [ -0.0002524100000000, -0.0003799500000000, -0.0001231300000000 ] - [ 0.0025610200000000, 0.0010023700000000, -0.0021728100000000 ] - [ 0.0025610200000000, -0.0010023700000000, -0.0021728100000000 ] - [ 0.0006355300000000, -0.0003516200000000, -0.0006517700000000 ] - [ 0.0006355300000000, 0.0003516200000000, -0.0006517700000000 ] - [ 0.0031063600000000, 0.0000000000000000, 0.0018169800000000 ] - [ 0.0010050400000000, -0.0009844800000000, 0.0005102100000000 ] - [ 0.0000668100000000, 0.0000000000000000, -0.0001585800000000 ] - [ 0.0010050400000000, 0.0009844800000000, 0.0005102100000000 ] - [ -0.0155620000000000, 0.0043992600000000, -0.0021947100000000 ] - [ -0.0155620000000000, -0.0043992600000000, -0.0021947100000000 ] - [ -0.0014077600000000, 0.0002935800000000, -0.0004307400000000 ] - [ -0.0014077600000000, -0.0002935800000000, -0.0004307400000000 ] - [ -0.0342507800000000, 0.0000000000000000, 0.0023885600000000 ] - [ -0.0044273500000000, 0.0037847100000000, -0.0016430400000000 ] - [ -0.0005143900000000, 0.0000000000000000, -0.0026734500000000 ] - [ -0.0044273500000000, -0.0037847100000000, -0.0016430400000000 ] - [ 0.0007723400000000, 0.0033569400000000, 0.0089741500000000 ] - [ 0.0007723400000000, -0.0033569400000000, 0.0089741500000000 ] - [ 0.0007967200000000, -0.0004222000000000, 0.0029619200000000 ] - [ 0.0007967200000000, 0.0004222000000000, 0.0029619200000000 ] - [ -0.0018698000000000, 0.0000000000000000, -0.0150467400000000 ] - [ 0.0003079300000000, -0.0025561100000000, -0.0002229100000000 ] - [ 0.0000265600000000, 0.0000000000000000, 0.0026031900000000 ] - [ 0.0003079300000000, 0.0025561100000000, -0.0002229100000000 ] - [ -0.0006088800000000, -0.0002141200000000, -0.0028084400000000 ] - [ -0.0006088800000000, 0.0002141200000000, -0.0028084400000000 ] - [ -0.0000759200000000, 0.0001873200000000, -0.0027400600000000 ] - [ -0.0000759200000000, -0.0001873200000000, -0.0027400600000000 ] - [ -0.0177802800000000, 0.0066020500000000, 0.0048020900000000 ] - [ -0.0177802800000000, -0.0066020500000000, 0.0048020900000000 ] - [ -0.0019215800000000, -0.0016888500000000, 0.0037245200000000 ] - [ -0.0019215800000000, 0.0016888500000000, 0.0037245200000000 ] - [ -0.0060732900000000, 0.0000000000000000, -0.0026817600000000 ] - [ -0.0013391600000000, -0.0001290200000000, -0.0036712200000000 ] - [ 0.0004647800000000, 0.0000000000000000, -0.0037097400000000 ] - [ -0.0013391600000000, 0.0001290200000000, -0.0036712200000000 ] - [ -0.0006393300000000, -0.0050240200000000, 0.0024045100000000 ] - [ -0.0006393300000000, 0.0050240200000000, 0.0024045100000000 ] - [ -0.0005532500000000, 0.0007786800000000, -0.0032490700000000 ] - [ -0.0005532500000000, -0.0007786800000000, -0.0032490700000000 ] - [ 0.0028893400000000, 0.0000000000000000, 0.0035171000000000 ] - [ 0.0021588000000000, 0.0002501400000000, 0.0032681100000000 ] - [ 0.0014709700000000, 0.0000000000000000, 0.0033701100000000 ] - [ 0.0021588000000000, -0.0002501400000000, 0.0032681100000000 ] - [ 0.1266324600000000, 0.0000000000000000, 0.0167759400000000 ] - [ 0.0192858300000000, 0.0000301600000000, 0.0027836800000000 ] - [ 0.0040591300000000, 0.0000000000000000, -0.0010344200000000 ] - [ 0.0192858300000000, -0.0000301600000000, 0.0027836800000000 ] - [ -0.0016102600000000, -0.0038259700000000, -0.0146584900000000 ] - [ -0.0016102600000000, 0.0038259700000000, -0.0146584900000000 ] - [ -0.0028760000000000, 0.0010295300000000, 0.0008537800000000 ] - [ -0.0028760000000000, -0.0010295300000000, 0.0008537800000000 ] - [ -0.0007143700000000, 0.0000000000000000, 0.0011833900000000 ] - [ 0.0009418600000000, 0.0002874200000000, 0.0011198800000000 ] - [ 0.0023587700000000, 0.0000000000000000, 0.0012844300000000 ] - [ 0.0009418600000000, -0.0002874200000000, 0.0011198800000000 ] - [ -0.0037185900000000, 0.0002501900000000, -0.0015079700000000 ] - [ -0.0037185900000000, -0.0002501900000000, -0.0015079700000000 ] - [ -0.0034535800000000, -0.0002335100000000, -0.0015196700000000 ] - [ -0.0034535800000000, 0.0002335100000000, -0.0015196700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0023717500000000, 0.0017648800000000, 0.0001663500000000 ] - [ -0.0032069400000000, 0.0017734300000000, -0.0012730000000000 ] - [ -0.0036355700000000, -0.0017556500000000, -0.0010795100000000 ] - [ -0.0019486600000000, -0.0017587800000000, -0.0000309900000000 ] - [ 0.0027917500000000, 0.0013320900000000, 0.0005537400000000 ] - [ 0.0029384500000000, 0.0000009200000000, 0.0000958600000000 ] - [ 0.0027918900000000, -0.0013221900000000, 0.0005531600000000 ] - [ 0.0026434200000000, -0.0000051700000000, 0.0010109500000000 ] - [ -0.0056596100000000, 0.0125091300000000, -0.0018452000000000 ] - [ -0.0006984400000000, 0.0134733600000000, 0.0027285400000000 ] - [ -0.0011916000000000, -0.0065433200000000, 0.0013211300000000 ] - [ -0.0043685000000000, -0.0065224700000000, -0.0002069900000000 ] - [ 0.0028109300000000, 0.0182114300000000, -0.0004869300000000 ] - [ 0.0020772600000000, -0.0042248700000000, 0.0054049400000000 ] - [ 0.0027903500000000, -0.0031486500000000, -0.0005509200000000 ] - [ 0.0035088200000000, -0.0042040000000000, -0.0064594200000000 ] - [ -0.0000714400000000, 0.0012578500000000, 0.0003466900000000 ] - [ -0.0005142300000000, 0.0012628700000000, 0.0010178700000000 ] - [ -0.0004854400000000, -0.0012723800000000, 0.0010306500000000 ] - [ -0.0001071900000000, -0.0012761500000000, 0.0003369200000000 ] - [ 0.0002944400000000, 0.0054650800000000, -0.0006835800000000 ] - [ -0.0007358200000000, -0.0014319700000000, -0.0018239500000000 ] - [ 0.0002938000000000, -0.0024180800000000, -0.0006823500000000 ] - [ 0.0013293200000000, -0.0014416700000000, 0.0004596400000000 ] - [ 0.0011978400000000, 0.0014547900000000, -0.0039343300000000 ] - [ -0.0017976900000000, 0.0014706000000000, 0.0025656500000000 ] - [ -0.0004143800000000, -0.0014428300000000, 0.0004655300000000 ] - [ -0.0001769600000000, -0.0014440800000000, -0.0018202800000000 ] - [ 0.0003623100000000, 0.0132985400000000, 0.0006097200000000 ] - [ 0.0026198900000000, -0.0034452100000000, -0.0055611200000000 ] - [ 0.0002967400000000, -0.0026949700000000, 0.0006792500000000 ] - [ -0.0020085500000000, -0.0034284500000000, 0.0068786500000000 ] - [ 0.0010386800000000, 0.0019717100000000, -0.0023912200000000 ] - [ 0.0006732900000000, 0.0019849400000000, -0.0042328700000000 ] - [ 0.0011457900000000, -0.0019270100000000, -0.0042981400000000 ] - [ 0.0005602800000000, -0.0019325200000000, -0.0023358900000000 ] - [ -0.0008561700000000, 0.0021834200000000, 0.0033160400000000 ] - [ -0.0004738500000000, 0.0001942900000000, 0.0028897000000000 ] - [ -0.0008538700000000, -0.0023914900000000, 0.0033126200000000 ] - [ -0.0012332800000000, 0.0001798600000000, 0.0037399200000000 ] - [ 0.0010874000000000, 0.0022639000000000, 0.0010865100000000 ] - [ 0.0006221400000000, 0.0022752500000000, 0.0055447400000000 ] - [ 0.0010983700000000, -0.0022413100000000, 0.0043315300000000 ] - [ 0.0006115200000000, -0.0022452800000000, 0.0023023100000000 ] - [ -0.0008370500000000, 0.0072710700000000, -0.0033153600000000 ] - [ -0.0026756700000000, -0.0019335800000000, -0.0013578100000000 ] - [ -0.0008563100000000, -0.0026948000000000, -0.0033144300000000 ] - [ 0.0009575300000000, -0.0019412000000000, -0.0052652500000000 ] - [ -0.0000485900000000, 0.0017690900000000, 0.0001426800000000 ] - [ -0.0005465900000000, -0.0001516600000000, 0.0004048000000000 ] - [ -0.0000515400000000, -0.0014528400000000, 0.0001457100000000 ] - [ 0.0004456700000000, -0.0001588300000000, -0.0001178300000000 ] - [ -0.0007867900000000, 0.0017763800000000, 0.0005622500000000 ] - [ 0.0008825500000000, 0.0017847000000000, -0.0008537500000000 ] - [ 0.0006352300000000, -0.0017790500000000, -0.0011091800000000 ] - [ -0.0005286800000000, -0.0017833700000000, 0.0008193100000000 ] - [ -0.0000514600000000, 0.0052564200000000, -0.0001460100000000 ] - [ 0.0009585400000000, -0.0011112400000000, 0.0015549300000000 ] - [ -0.0000460100000000, -0.0027820800000000, -0.0001423300000000 ] - [ -0.0010605300000000, -0.0011301900000000, -0.0018475000000000 ] - [ -0.0010483100000000, 0.0181533700000000, -0.0001336600000000 ] - [ 0.0020721100000000, 0.0193077300000000, 0.0008039000000000 ] - [ -0.0017742400000000, -0.0066774700000000, -0.0006169900000000 ] - [ 0.0018500300000000, -0.0066552400000000, 0.0008966800000000 ] - [ -0.0001493600000000, -0.0125106700000000, -0.0026848300000000 ] - [ -0.0055163800000000, 0.0033579600000000, -0.0008062900000000 ] - [ -0.0002307900000000, 0.0033302400000000, -0.0026753800000000 ] - [ 0.0050320800000000, 0.0033567300000000, -0.0045434100000000 ] - [ -0.0029006100000000, -0.0011766300000000, 0.0086209400000000 ] - [ 0.0033434100000000, -0.0012230000000000, -0.0032739800000000 ] - [ 0.0009757900000000, 0.0021351400000000, 0.0016597200000000 ] - [ -0.0005168700000000, 0.0021368600000000, 0.0036890100000000 ] - [ -0.0002652700000000, -0.0108463500000000, 0.0026261200000000 ] - [ 0.0013408500000000, 0.0027317400000000, 0.0077303500000000 ] - [ -0.0002232800000000, 0.0027833800000000, 0.0026832600000000 ] - [ -0.0017759100000000, 0.0027363000000000, -0.0023560000000000 ] - [ 0.0006888800000000, -0.0009354200000000, -0.0021348900000000 ] - [ -0.0002357400000000, -0.0009395200000000, -0.0032196900000000 ] - [ 0.0000154500000000, 0.0009402700000000, -0.0029492800000000 ] - [ 0.0004342600000000, 0.0009453500000000, -0.0024085700000000 ] - [ -0.0151085400000000, -0.0037586300000000, 0.0072720000000000 ] - [ 0.0131132000000000, -0.0037905200000000, -0.0000633200000000 ] - [ 0.0003590200000000, 0.0042858300000000, 0.0032174600000000 ] - [ -0.0023688700000000, 0.0042940300000000, 0.0039966800000000 ] - [ 0.0010050200000000, -0.0045022800000000, -0.0036049300000000 ] - [ 0.0007366100000000, 0.0006682600000000, -0.0053800100000000 ] - [ 0.0010090800000000, 0.0031857100000000, -0.0036083500000000 ] - [ 0.0012858000000000, 0.0006825900000000, -0.0018385800000000 ] - [ 0.0013060000000000, -0.0035309100000000, -0.0093223700000000 ] - [ -0.0033272500000000, -0.0035970400000000, 0.0021123600000000 ] - [ -0.0017401900000000, 0.0039226900000000, -0.0015743400000000 ] - [ -0.0002870500000000, 0.0039170000000000, -0.0056205800000000 ] - [ 0.0010129900000000, -0.0037267600000000, 0.0036097800000000 ] - [ 0.0010235800000000, 0.0003650100000000, 0.0032797200000000 ] - [ 0.0010107200000000, 0.0029531400000000, 0.0036052400000000 ] - [ 0.0009989600000000, 0.0003804600000000, 0.0039301500000000 ] - [ 0.0028713200000000, -0.1417807900000000, -0.0012680000000000 ] - [ 0.0032714400000000, 0.0417651300000000, -0.0016115200000000 ] - [ 0.0031704700000000, 0.0075388900000000, -0.0012461700000000 ] - [ 0.0030884100000000, 0.0411534200000000, -0.0008861400000000 ] - [ 0.0006512400000000, -0.0030153900000000, 0.0212414800000000 ] - [ -0.0070044100000000, -0.0031073100000000, -0.0188352000000000 ] - [ -0.0042110300000000, 0.0049998400000000, -0.0010597300000000 ] - [ -0.0021427100000000, 0.0049988000000000, 0.0035350200000000 ] - [ 0.0031704800000000, -0.0027399900000000, 0.0012444700000000 ] - [ 0.0034514400000000, -0.0000704400000000, 0.0033151700000000 ] - [ 0.0031700600000000, 0.0028646100000000, 0.0012490400000000 ] - [ 0.0028888200000000, -0.0000604000000000, -0.0008227700000000 ] - [ -0.0034222900000000, -0.0012875900000000, -0.0012160400000000 ] - [ -0.0029227000000000, -0.0012953000000000, -0.0012743300000000 ] - [ -0.0029354500000000, 0.0012918700000000, -0.0011430200000000 ] - [ -0.0034053100000000, 0.0012966100000000, -0.0013523000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0046424500000000, 0.0021468000000000, -0.0026042300000000 ] - [ -0.0046424500000000, -0.0021468000000000, -0.0026042300000000 ] - [ -0.0029383100000000, -0.0007343900000000, -0.0011852500000000 ] - [ -0.0029383100000000, 0.0007343900000000, -0.0011852500000000 ] - [ 0.0029022800000000, 0.0000000000000000, -0.0014144200000000 ] - [ 0.0028236200000000, -0.0001255600000000, -0.0006685800000000 ] - [ 0.0028345600000000, 0.0000000000000000, 0.0000521000000000 ] - [ 0.0028236200000000, 0.0001255600000000, -0.0006685800000000 ] - [ -0.0047291100000000, -0.0036926100000000, 0.0162506400000000 ] - [ -0.0047291100000000, 0.0036926100000000, 0.0162506400000000 ] - [ -0.0024485200000000, 0.0000470300000000, 0.0019759100000000 ] - [ -0.0024485200000000, -0.0000470300000000, 0.0019759100000000 ] - [ 0.0036623900000000, 0.0000000000000000, 0.0376142300000000 ] - [ 0.0031910900000000, 0.0048942600000000, 0.0007021700000000 ] - [ 0.0029620400000000, 0.0000000000000000, -0.0000644500000000 ] - [ 0.0031910900000000, -0.0048942600000000, 0.0007021700000000 ] - [ 0.0006796100000000, -0.0004646200000000, -0.0008008500000000 ] - [ 0.0006796100000000, 0.0004646200000000, -0.0008008500000000 ] - [ -0.0003361300000000, 0.0002560600000000, 0.0000971500000000 ] - [ -0.0003361300000000, -0.0002560600000000, 0.0000971500000000 ] - [ -0.0013579100000000, 0.0000000000000000, 0.0014816100000000 ] - [ -0.0002525700000000, -0.0005786900000000, 0.0005102900000000 ] - [ 0.0003538700000000, 0.0000000000000000, -0.0000273400000000 ] - [ -0.0002525700000000, 0.0005786900000000, 0.0005102900000000 ] - [ -0.0005100200000000, -0.0018292200000000, -0.0072152000000000 ] - [ -0.0005100200000000, 0.0018292200000000, -0.0072152000000000 ] - [ -0.0001724200000000, 0.0000778500000000, -0.0021276700000000 ] - [ -0.0001724200000000, -0.0000778500000000, -0.0021276700000000 ] - [ -0.0026248400000000, 0.0000000000000000, 0.0190639600000000 ] - [ 0.0008055400000000, -0.0040830000000000, 0.0028875500000000 ] - [ 0.0001572900000000, 0.0000000000000000, 0.0014507600000000 ] - [ 0.0008055400000000, 0.0040830000000000, 0.0028875500000000 ] - [ -0.0001193400000000, 0.0024989600000000, -0.0089641900000000 ] - [ -0.0001193400000000, -0.0024989600000000, -0.0089641900000000 ] - [ 0.0007460600000000, -0.0004161100000000, -0.0044047700000000 ] - [ 0.0007460600000000, 0.0004161100000000, -0.0044047700000000 ] - [ 0.0004477300000000, 0.0000000000000000, -0.0030889800000000 ] - [ -0.0003384000000000, -0.0030017700000000, -0.0003566500000000 ] - [ -0.0006451200000000, 0.0000000000000000, 0.0023706400000000 ] - [ -0.0003384000000000, 0.0030017700000000, -0.0003566500000000 ] - [ 0.0000297900000000, -0.0000346700000000, 0.0055984900000000 ] - [ 0.0000297900000000, 0.0000346700000000, 0.0055984900000000 ] - [ 0.0006881600000000, 0.0003191700000000, 0.0037894200000000 ] - [ 0.0006881600000000, -0.0003191700000000, 0.0037894200000000 ] - [ 0.0057847900000000, 0.0000000000000000, -0.0003158600000000 ] - [ -0.0005777600000000, 0.0005120700000000, -0.0005571000000000 ] - [ -0.0007744900000000, 0.0000000000000000, -0.0026477600000000 ] - [ -0.0005777600000000, -0.0005120700000000, -0.0005571000000000 ] - [ 0.0002979900000000, 0.0000000000000000, -0.0035208600000000 ] - [ -0.0000465000000000, 0.0005958900000000, -0.0021675900000000 ] - [ -0.0000972700000000, 0.0000000000000000, -0.0005542700000000 ] - [ -0.0000465000000000, -0.0005958900000000, -0.0021675900000000 ] - [ 0.0032671000000000, 0.0016918200000000, 0.0002605100000000 ] - [ 0.0032671000000000, -0.0016918200000000, 0.0002605100000000 ] - [ 0.0001590400000000, -0.0004995000000000, 0.0004585700000000 ] - [ 0.0001590400000000, 0.0004995000000000, 0.0004585700000000 ] - [ -0.0051106100000000, 0.0000000000000000, -0.0030678100000000 ] - [ -0.0028117900000000, 0.0035067800000000, -0.0017791300000000 ] - [ -0.0005733200000000, 0.0000000000000000, -0.0006647800000000 ] - [ -0.0028117900000000, -0.0035067800000000, -0.0017791300000000 ] - [ 0.0021961400000000, -0.0011050900000000, 0.0146355300000000 ] - [ 0.0021961400000000, 0.0011050900000000, 0.0146355300000000 ] - [ 0.0003432200000000, -0.0002602800000000, 0.0013162800000000 ] - [ 0.0003432200000000, 0.0002602800000000, 0.0013162800000000 ] - [ -0.0050778100000000, 0.0000000000000000, -0.0128605100000000 ] - [ 0.0003534700000000, 0.0000599000000000, -0.0050466300000000 ] - [ -0.0003722800000000, 0.0000000000000000, -0.0033888700000000 ] - [ 0.0003534700000000, -0.0000599000000000, -0.0050466300000000 ] - [ -0.0083499400000000, 0.0075926300000000, 0.0092774000000000 ] - [ -0.0083499400000000, -0.0075926300000000, 0.0092774000000000 ] - [ -0.0003008100000000, -0.0011257300000000, 0.0029054900000000 ] - [ -0.0003008100000000, 0.0011257300000000, 0.0029054900000000 ] - [ 0.0198592100000000, 0.0000000000000000, 0.0232375300000000 ] - [ 0.0011279400000000, 0.0031111500000000, 0.0037016200000000 ] - [ -0.0000760300000000, 0.0000000000000000, 0.0025382400000000 ] - [ 0.0011279400000000, -0.0031111500000000, 0.0037016200000000 ] - [ 0.0000906200000000, 0.0001283100000000, 0.0005902900000000 ] - [ 0.0000906200000000, -0.0001283100000000, 0.0005902900000000 ] - [ -0.0000348100000000, -0.0000815100000000, -0.0014568500000000 ] - [ -0.0000348100000000, 0.0000815100000000, -0.0014568500000000 ] - [ 0.0020763800000000, 0.0008536400000000, -0.0030234600000000 ] - [ 0.0020763800000000, -0.0008536400000000, -0.0030234600000000 ] - [ -0.0006645000000000, 0.0002338100000000, 0.0022592600000000 ] - [ -0.0006645000000000, -0.0002338100000000, 0.0022592600000000 ] - [ 0.0008153400000000, 0.0000000000000000, -0.0042041200000000 ] - [ 0.0017163600000000, -0.0008438900000000, -0.0041917400000000 ] - [ 0.0012573600000000, 0.0000000000000000, -0.0036429800000000 ] - [ 0.0017163600000000, 0.0008438900000000, -0.0041917400000000 ] - [ -0.0073418900000000, -0.0151732700000000, 0.0086382700000000 ] - [ -0.0073418900000000, 0.0151732700000000, 0.0086382700000000 ] - [ -0.0012743500000000, 0.0019099800000000, -0.0032264100000000 ] - [ -0.0012743500000000, -0.0019099800000000, -0.0032264100000000 ] - [ 0.0015380600000000, 0.0000000000000000, 0.0131579400000000 ] - [ 0.0014582400000000, 0.0001292800000000, 0.0078661600000000 ] - [ 0.0012450400000000, 0.0000000000000000, 0.0048420800000000 ] - [ 0.0014582400000000, -0.0001292800000000, 0.0078661600000000 ] - [ -0.0147543800000000, 0.0000000000000000, -0.1546707900000000 ] - [ -0.0008530000000000, 0.0002813300000000, -0.0117669200000000 ] - [ 0.0029455100000000, 0.0000000000000000, -0.0027615200000000 ] - [ -0.0008530000000000, -0.0002813300000000, -0.0117669200000000 ] - [ 0.0126362100000000, 0.0199262600000000, 0.0154994900000000 ] - [ 0.0126362100000000, -0.0199262600000000, 0.0154994900000000 ] - [ -0.0027621400000000, -0.0022921200000000, 0.0014900300000000 ] - [ -0.0027621400000000, 0.0022921200000000, 0.0014900300000000 ] - [ 0.0030750400000000, 0.0000000000000000, 0.0027844100000000 ] - [ 0.0030262700000000, 0.0020736900000000, 0.0014352100000000 ] - [ 0.0031925600000000, 0.0000000000000000, 0.0011906100000000 ] - [ 0.0030262700000000, -0.0020736900000000, 0.0014352100000000 ] - [ -0.0034153400000000, -0.0000316700000000, 0.0028606900000000 ] - [ -0.0034153400000000, 0.0000316700000000, 0.0028606900000000 ] - [ -0.0034282300000000, -0.0001016900000000, 0.0000924000000000 ] - [ -0.0034282300000000, 0.0001016900000000, 0.0000924000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009636900000000, -0.0021239100000000, 0.0014936800000000 ] - [ -0.0009636900000000, 0.0021239100000000, 0.0014936800000000 ] - [ -0.0026477400000000, 0.0007339500000000, 0.0000761000000000 ] - [ -0.0026477400000000, -0.0007339500000000, 0.0000761000000000 ] - [ 0.0026890400000000, 0.0000000000000000, 0.0025299800000000 ] - [ 0.0027667800000000, 0.0001210600000000, 0.0017834500000000 ] - [ 0.0027579500000000, 0.0000000000000000, 0.0010627900000000 ] - [ 0.0027667800000000, -0.0001210600000000, 0.0017834500000000 ] - [ -0.0008157300000000, 0.0038332600000000, -0.0152217300000000 ] - [ -0.0008157300000000, -0.0038332600000000, -0.0152217300000000 ] - [ -0.0031507900000000, -0.0000345500000000, -0.0008744200000000 ] - [ -0.0031507900000000, 0.0000345500000000, -0.0008744200000000 ] - [ 0.0017903900000000, 0.0000000000000000, -0.0423108700000000 ] - [ 0.0024025500000000, -0.0049226000000000, -0.0018429600000000 ] - [ 0.0026286300000000, 0.0000000000000000, -0.0010576700000000 ] - [ 0.0024025500000000, 0.0049226000000000, -0.0018429600000000 ] - [ -0.0012789500000000, 0.0004664400000000, 0.0021577500000000 ] - [ -0.0012789500000000, -0.0004664400000000, 0.0021577500000000 ] - [ -0.0002553100000000, -0.0002571600000000, 0.0012618000000000 ] - [ -0.0002553100000000, 0.0002571600000000, 0.0012618000000000 ] - [ 0.0019578700000000, 0.0000000000000000, -0.0028169000000000 ] - [ 0.0008554200000000, 0.0005878800000000, -0.0018605700000000 ] - [ 0.0002392600000000, 0.0000000000000000, -0.0013287200000000 ] - [ 0.0008554200000000, -0.0005878800000000, -0.0018605700000000 ] - [ -0.0000771100000000, 0.0018324600000000, 0.0058569200000000 ] - [ -0.0000771100000000, -0.0018324600000000, 0.0058569200000000 ] - [ -0.0004184400000000, -0.0000846500000000, 0.0007611100000000 ] - [ -0.0004184400000000, 0.0000846500000000, 0.0007611100000000 ] - [ 0.0021774900000000, 0.0000000000000000, -0.0155829700000000 ] - [ -0.0002219900000000, 0.0040681400000000, -0.0015011900000000 ] - [ 0.0004314300000000, 0.0000000000000000, -0.0000783300000000 ] - [ -0.0002219900000000, -0.0040681400000000, -0.0015011900000000 ] - [ 0.0018324300000000, -0.0024770100000000, 0.0023174400000000 ] - [ 0.0018324300000000, 0.0024770100000000, 0.0023174400000000 ] - [ 0.0009643800000000, 0.0004146700000000, -0.0022190900000000 ] - [ 0.0009643800000000, -0.0004146700000000, -0.0022190900000000 ] - [ -0.0021592700000000, 0.0000000000000000, 0.0097281800000000 ] - [ -0.0013760000000000, 0.0029864100000000, 0.0069875700000000 ] - [ -0.0010729600000000, 0.0000000000000000, 0.0042641700000000 ] - [ -0.0013760000000000, -0.0029864100000000, 0.0069875700000000 ] - [ 0.0016963900000000, 0.0000363000000000, 0.0010121400000000 ] - [ 0.0016963900000000, -0.0000363000000000, 0.0010121400000000 ] - [ 0.0010304900000000, -0.0003179600000000, 0.0028346600000000 ] - [ 0.0010304900000000, 0.0003179600000000, 0.0028346600000000 ] - [ -0.0075249800000000, 0.0000000000000000, -0.0063736800000000 ] - [ -0.0011324600000000, -0.0005058400000000, -0.0061011300000000 ] - [ -0.0009426300000000, 0.0000000000000000, -0.0039903700000000 ] - [ -0.0011324600000000, 0.0005058400000000, -0.0061011300000000 ] - [ -0.0004091500000000, 0.0000000000000000, 0.0038144300000000 ] - [ -0.0000622000000000, -0.0006055700000000, 0.0024642700000000 ] - [ -0.0000075600000000, 0.0000000000000000, 0.0008451300000000 ] - [ -0.0000622000000000, 0.0006055700000000, 0.0024642700000000 ] - [ -0.0031483000000000, -0.0016903400000000, -0.0005433300000000 ] - [ -0.0031483000000000, 0.0016903400000000, -0.0005433300000000 ] - [ -0.0000529700000000, 0.0004967800000000, -0.0007434300000000 ] - [ -0.0000529700000000, -0.0004967800000000, -0.0007434300000000 ] - [ 0.0050459800000000, 0.0000000000000000, 0.0027850500000000 ] - [ 0.0027270500000000, -0.0035288600000000, 0.0014879300000000 ] - [ 0.0004727600000000, 0.0000000000000000, 0.0003678500000000 ] - [ 0.0027270500000000, 0.0035288600000000, 0.0014879300000000 ] - [ -0.0019996500000000, 0.0009427100000000, -0.0143591200000000 ] - [ -0.0019996500000000, -0.0009427100000000, -0.0143591200000000 ] - [ -0.0002348000000000, 0.0002789300000000, -0.0010205600000000 ] - [ -0.0002348000000000, -0.0002789300000000, -0.0010205600000000 ] - [ 0.0047201800000000, 0.0000000000000000, 0.0074615500000000 ] - [ -0.0008005500000000, -0.0000733900000000, -0.0003089800000000 ] - [ -0.0000821700000000, 0.0000000000000000, -0.0019628200000000 ] - [ -0.0008005500000000, 0.0000733900000000, -0.0003089800000000 ] - [ 0.0088751900000000, -0.0076548800000000, -0.0039644500000000 ] - [ 0.0088751900000000, 0.0076548800000000, -0.0039644500000000 ] - [ 0.0007578400000000, 0.0011295200000000, 0.0024555800000000 ] - [ 0.0007578400000000, -0.0011295200000000, 0.0024555800000000 ] - [ -0.0200915800000000, 0.0000000000000000, -0.0177828400000000 ] - [ -0.0015787700000000, -0.0031111000000000, 0.0016196400000000 ] - [ -0.0003756000000000, 0.0000000000000000, 0.0028106000000000 ] - [ -0.0015787700000000, 0.0031111000000000, 0.0016196400000000 ] - [ 0.0003619200000000, -0.0001326200000000, -0.0059455200000000 ] - [ 0.0003619200000000, 0.0001326200000000, -0.0059455200000000 ] - [ 0.0004891400000000, 0.0000849400000000, -0.0038996400000000 ] - [ 0.0004891400000000, -0.0000849400000000, -0.0038996400000000 ] - [ -0.0042038200000000, -0.0008409600000000, 0.0102417000000000 ] - [ -0.0042038200000000, 0.0008409600000000, 0.0102417000000000 ] - [ -0.0013738400000000, -0.0002461100000000, 0.0049334100000000 ] - [ -0.0013738400000000, 0.0002461100000000, 0.0049334100000000 ] - [ 0.0012055000000000, 0.0000000000000000, -0.0029603300000000 ] - [ 0.0003022300000000, 0.0008458800000000, -0.0029805800000000 ] - [ 0.0007685600000000, 0.0000000000000000, -0.0035384800000000 ] - [ 0.0003022300000000, -0.0008458800000000, -0.0029805800000000 ] - [ 0.0052556700000000, 0.0150973200000000, -0.0157600800000000 ] - [ 0.0052556700000000, -0.0150973200000000, -0.0157600800000000 ] - [ -0.0007528300000000, -0.0019069300000000, -0.0039696300000000 ] - [ -0.0007528300000000, 0.0019069300000000, -0.0039696300000000 ] - [ 0.0004827600000000, 0.0000000000000000, -0.0059603000000000 ] - [ 0.0005707200000000, -0.0001145100000000, -0.0006787400000000 ] - [ 0.0007867600000000, 0.0000000000000000, 0.0023420000000000 ] - [ 0.0005707200000000, 0.0001145100000000, -0.0006787400000000 ] - [ 0.0220379600000000, 0.0000000000000000, 0.1540511300000000 ] - [ 0.0072164400000000, -0.0004484600000000, 0.0092848500000000 ] - [ 0.0033742600000000, 0.0000000000000000, 0.0002586500000000 ] - [ 0.0072164400000000, 0.0004484600000000, 0.0092848500000000 ] - [ -0.0191458400000000, -0.0201500100000000, -0.0131473300000000 ] - [ -0.0191458400000000, 0.0201500100000000, -0.0131473300000000 ] - [ -0.0035549500000000, 0.0023013200000000, 0.0010302300000000 ] - [ -0.0035549500000000, -0.0023013200000000, 0.0010302300000000 ] - [ 0.0032461400000000, 0.0000000000000000, -0.0003001600000000 ] - [ 0.0032876000000000, -0.0020649900000000, 0.0010549000000000 ] - [ 0.0031213800000000, 0.0000000000000000, 0.0013094800000000 ] - [ 0.0032876000000000, 0.0020649900000000, 0.0010549000000000 ] - [ -0.0028936500000000, 0.0000248300000000, -0.0053663700000000 ] - [ -0.0028936500000000, -0.0000248300000000, -0.0053663700000000 ] - [ -0.0028860800000000, 0.0001066900000000, -0.0025995300000000 ] - [ -0.0028860800000000, -0.0001066900000000, -0.0025995300000000 ]