# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5b58738-7d77-4357-b1a0-c205dd7ae675/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 GeAs / C2/m (12) / materials id 9548](https://mdr.nims.go.jp/datasets/1ac89065-b22d-4536-a5ed-2f3d3995eb94) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.441773540000000, -1.923311390000000, 0.359328165000000 ] # a - [ 7.441773540000000, 1.923311390000000, 0.359328165000000 ] # b - [ -1.838420660000000, 0.000000000000000, 9.210758750000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.250973370000000, 0.250973370000000, 0.214492870000000 ] mass: 72.640000 - symbol: Ge # 2 coordinates: [ 0.749026630000000, 0.749026630000000, 0.785507130000000 ] mass: 72.640000 - symbol: Ge # 3 coordinates: [ 0.376936930000000, 0.376936930000000, 0.073860200000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.623063070000000, 0.623063070000000, 0.926139800000000 ] mass: 72.640000 - symbol: Ge # 5 coordinates: [ 0.930066060000000, 0.930066060000000, 0.411178770000000 ] mass: 72.640000 - symbol: Ge # 6 coordinates: [ 0.069933940000000, 0.069933940000000, 0.588821230000000 ] mass: 72.640000 - symbol: As # 7 coordinates: [ 0.645856560000000, 0.645856560000000, 0.190326260000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.354143440000000, 0.354143440000000, 0.809673740000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.973727360000000, 0.973727360000000, 0.163559990000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.026272640000000, 0.026272640000000, 0.836440010000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.333840310000000, 0.333840310000000, 0.460582990000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.666159690000000, 0.666159690000000, 0.539417010000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.066546938817034, -0.259968303936473, 0.013282430959446 ] # a* - [ 0.066546938817034, 0.259968303936473, 0.013282430959446 ] # b* - [ -0.005192230099717, 0.000000000000000, 0.107532346009302 ] # c*unit_cell: lattice: - [ 14.883547080000000, 0.000000000000000, 0.718656330000000 ] # a - [ 0.000000000000000, 3.846622780000000, 0.000000000000000 ] # b - [ -1.838420660000000, 0.000000000000000, 9.210758750000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.750973370000000, 0.500000000000000, 0.214492870000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.749026630000000, 0.000000000000000, 0.785507130000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.876936930000000, 0.500000000000000, 0.073860200000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.623063070000000, 0.000000000000000, 0.926139800000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.930066060000000, 0.000000000000000, 0.411178770000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.569933940000000, 0.500000000000000, 0.588821230000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.250973370000000, 0.000000000000000, 0.214492870000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 8 coordinates: [ 0.249026630000000, 0.500000000000000, 0.785507130000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 9 coordinates: [ 0.376936930000000, 0.000000000000000, 0.073860200000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 10 coordinates: [ 0.123063070000000, 0.500000000000000, 0.926139800000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 11 coordinates: [ 0.430066060000000, 0.500000000000000, 0.411178770000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 12 coordinates: [ 0.069933940000000, 0.000000000000000, 0.588821230000000 ] mass: 72.640000 reduced_to: 6 - symbol: As # 13 coordinates: [ 0.645856560000000, 0.000000000000000, 0.190326260000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.854143440000000, 0.500000000000000, 0.809673740000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.973727360000000, 0.000000000000000, 0.163559990000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.526272640000000, 0.500000000000000, 0.836440010000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.833840310000000, 0.500000000000000, 0.460582990000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.666159690000000, 0.000000000000000, 0.539417010000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.145856560000000, 0.500000000000000, 0.190326260000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 20 coordinates: [ 0.354143440000000, 0.000000000000000, 0.809673740000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 21 coordinates: [ 0.473727360000000, 0.500000000000000, 0.163559990000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 22 coordinates: [ 0.026272640000000, 0.000000000000000, 0.836440010000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 23 coordinates: [ 0.333840310000000, 0.000000000000000, 0.460582990000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 24 coordinates: [ 0.166159690000000, 0.500000000000000, 0.539417010000000 ] mass: 74.921600 reduced_to: 18supercell: lattice: - [ 14.883547080000000, 0.000000000000000, 0.718656330000000 ] # a - [ 0.000000000000000, 11.539868340000000, 0.000000000000000 ] # b - [ -3.676841320000000, 0.000000000000000, 18.421517500000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.750973370000000, 0.166666666666667, 0.107246435000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.750973370000000, 0.500000000000000, 0.107246435000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.750973370000000, 0.833333333333333, 0.107246435000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.750973370000000, 0.166666666666667, 0.607246435000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.750973370000000, 0.500000000000000, 0.607246435000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 6 coordinates: [ 0.750973370000000, 0.833333333333333, 0.607246435000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 7 coordinates: [ 0.749026630000000, 0.000000000000000, 0.392753565000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.749026630000000, 0.333333333333333, 0.392753565000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 9 coordinates: [ 0.749026630000000, 0.666666666666667, 0.392753565000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 10 coordinates: [ 0.749026630000000, 0.000000000000000, 0.892753565000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 11 coordinates: [ 0.749026630000000, 0.333333333333333, 0.892753565000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 12 coordinates: [ 0.749026630000000, 0.666666666666667, 0.892753565000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 13 coordinates: [ 0.876936930000000, 0.166666666666667, 0.036930100000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.876936930000000, 0.500000000000000, 0.036930100000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 15 coordinates: [ 0.876936930000000, 0.833333333333333, 0.036930100000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 16 coordinates: [ 0.876936930000000, 0.166666666666667, 0.536930100000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 17 coordinates: [ 0.876936930000000, 0.500000000000000, 0.536930100000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 18 coordinates: [ 0.876936930000000, 0.833333333333333, 0.536930100000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 19 coordinates: [ 0.623063070000000, 0.000000000000000, 0.463069900000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.623063070000000, 0.333333333333333, 0.463069900000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 21 coordinates: [ 0.623063070000000, 0.666666666666667, 0.463069900000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 22 coordinates: [ 0.623063070000000, 0.000000000000000, 0.963069900000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 23 coordinates: [ 0.623063070000000, 0.333333333333333, 0.963069900000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 24 coordinates: [ 0.623063070000000, 0.666666666666667, 0.963069900000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 25 coordinates: [ 0.930066060000000, 0.000000000000000, 0.205589385000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.930066060000000, 0.333333333333333, 0.205589385000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.930066060000000, 0.666666666666667, 0.205589385000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.930066060000000, 0.000000000000000, 0.705589385000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 29 coordinates: [ 0.930066060000000, 0.333333333333333, 0.705589385000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 30 coordinates: [ 0.930066060000000, 0.666666666666667, 0.705589385000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 31 coordinates: [ 0.569933940000000, 0.166666666666667, 0.294410615000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 32 coordinates: [ 0.569933940000000, 0.500000000000000, 0.294410615000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 33 coordinates: [ 0.569933940000000, 0.833333333333333, 0.294410615000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 34 coordinates: [ 0.569933940000000, 0.166666666666667, 0.794410615000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 35 coordinates: [ 0.569933940000000, 0.500000000000000, 0.794410615000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 36 coordinates: [ 0.569933940000000, 0.833333333333333, 0.794410615000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 37 coordinates: [ 0.250973370000000, 0.000000000000000, 0.107246435000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 38 coordinates: [ 0.250973370000000, 0.333333333333333, 0.107246435000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 39 coordinates: [ 0.250973370000000, 0.666666666666667, 0.107246435000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 40 coordinates: [ 0.250973370000000, 0.000000000000000, 0.607246435000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 41 coordinates: [ 0.250973370000000, 0.333333333333333, 0.607246435000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 42 coordinates: [ 0.250973370000000, 0.666666666666667, 0.607246435000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 43 coordinates: [ 0.249026630000000, 0.166666666666667, 0.392753565000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 44 coordinates: [ 0.249026630000000, 0.500000000000000, 0.392753565000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 45 coordinates: [ 0.249026630000000, 0.833333333333333, 0.392753565000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 46 coordinates: [ 0.249026630000000, 0.166666666666667, 0.892753565000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 47 coordinates: [ 0.249026630000000, 0.500000000000000, 0.892753565000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 48 coordinates: [ 0.249026630000000, 0.833333333333333, 0.892753565000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 49 coordinates: [ 0.376936930000000, 0.000000000000000, 0.036930100000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 50 coordinates: [ 0.376936930000000, 0.333333333333333, 0.036930100000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 51 coordinates: [ 0.376936930000000, 0.666666666666667, 0.036930100000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 52 coordinates: [ 0.376936930000000, 0.000000000000000, 0.536930100000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 53 coordinates: [ 0.376936930000000, 0.333333333333333, 0.536930100000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 54 coordinates: [ 0.376936930000000, 0.666666666666667, 0.536930100000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 55 coordinates: [ 0.123063070000000, 0.166666666666667, 0.463069900000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 56 coordinates: [ 0.123063070000000, 0.500000000000000, 0.463069900000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 57 coordinates: [ 0.123063070000000, 0.833333333333333, 0.463069900000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 58 coordinates: [ 0.123063070000000, 0.166666666666667, 0.963069900000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 59 coordinates: [ 0.123063070000000, 0.500000000000000, 0.963069900000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 60 coordinates: [ 0.123063070000000, 0.833333333333333, 0.963069900000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 61 coordinates: [ 0.430066060000000, 0.166666666666667, 0.205589385000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 62 coordinates: [ 0.430066060000000, 0.500000000000000, 0.205589385000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 63 coordinates: [ 0.430066060000000, 0.833333333333333, 0.205589385000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 64 coordinates: [ 0.430066060000000, 0.166666666666667, 0.705589385000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 65 coordinates: [ 0.430066060000000, 0.500000000000000, 0.705589385000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 66 coordinates: [ 0.430066060000000, 0.833333333333333, 0.705589385000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 67 coordinates: [ 0.069933940000000, 0.000000000000000, 0.294410615000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 68 coordinates: [ 0.069933940000000, 0.333333333333333, 0.294410615000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 69 coordinates: [ 0.069933940000000, 0.666666666666667, 0.294410615000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 70 coordinates: [ 0.069933940000000, 0.000000000000000, 0.794410615000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 71 coordinates: [ 0.069933940000000, 0.333333333333333, 0.794410615000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 72 coordinates: [ 0.069933940000000, 0.666666666666667, 0.794410615000000 ] mass: 72.640000 reduced_to: 31 - symbol: As # 73 coordinates: [ 0.645856560000000, 0.000000000000000, 0.095163130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.645856560000000, 0.333333333333333, 0.095163130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.645856560000000, 0.666666666666667, 0.095163130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.645856560000000, 0.000000000000000, 0.595163130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.645856560000000, 0.333333333333333, 0.595163130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.645856560000000, 0.666666666666667, 0.595163130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.854143440000000, 0.166666666666667, 0.404836870000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 80 coordinates: [ 0.854143440000000, 0.500000000000000, 0.404836870000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 81 coordinates: [ 0.854143440000000, 0.833333333333333, 0.404836870000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 82 coordinates: [ 0.854143440000000, 0.166666666666667, 0.904836870000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 83 coordinates: [ 0.854143440000000, 0.500000000000000, 0.904836870000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 84 coordinates: [ 0.854143440000000, 0.833333333333333, 0.904836870000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 85 coordinates: [ 0.973727360000000, 0.000000000000000, 0.081779995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.973727360000000, 0.333333333333333, 0.081779995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.973727360000000, 0.666666666666667, 0.081779995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 88 coordinates: [ 0.973727360000000, 0.000000000000000, 0.581779995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 89 coordinates: [ 0.973727360000000, 0.333333333333333, 0.581779995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 90 coordinates: [ 0.973727360000000, 0.666666666666667, 0.581779995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 91 coordinates: [ 0.526272640000000, 0.166666666666667, 0.418220005000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 92 coordinates: [ 0.526272640000000, 0.500000000000000, 0.418220005000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 93 coordinates: [ 0.526272640000000, 0.833333333333333, 0.418220005000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 94 coordinates: [ 0.526272640000000, 0.166666666666667, 0.918220005000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 95 coordinates: [ 0.526272640000000, 0.500000000000000, 0.918220005000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 96 coordinates: [ 0.526272640000000, 0.833333333333333, 0.918220005000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 97 coordinates: [ 0.833840310000000, 0.166666666666667, 0.230291495000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.833840310000000, 0.500000000000000, 0.230291495000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.833840310000000, 0.833333333333333, 0.230291495000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.833840310000000, 0.166666666666667, 0.730291495000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.833840310000000, 0.500000000000000, 0.730291495000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 102 coordinates: [ 0.833840310000000, 0.833333333333333, 0.730291495000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 103 coordinates: [ 0.666159690000000, 0.000000000000000, 0.269708505000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 104 coordinates: [ 0.666159690000000, 0.333333333333333, 0.269708505000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 105 coordinates: [ 0.666159690000000, 0.666666666666667, 0.269708505000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 106 coordinates: [ 0.666159690000000, 0.000000000000000, 0.769708505000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 107 coordinates: [ 0.666159690000000, 0.333333333333333, 0.769708505000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 108 coordinates: [ 0.666159690000000, 0.666666666666667, 0.769708505000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 109 coordinates: [ 0.145856560000000, 0.166666666666667, 0.095163130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 110 coordinates: [ 0.145856560000000, 0.500000000000000, 0.095163130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 111 coordinates: [ 0.145856560000000, 0.833333333333333, 0.095163130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 112 coordinates: [ 0.145856560000000, 0.166666666666667, 0.595163130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 113 coordinates: [ 0.145856560000000, 0.500000000000000, 0.595163130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 114 coordinates: [ 0.145856560000000, 0.833333333333333, 0.595163130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 115 coordinates: [ 0.354143440000000, 0.000000000000000, 0.404836870000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 116 coordinates: [ 0.354143440000000, 0.333333333333333, 0.404836870000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 117 coordinates: [ 0.354143440000000, 0.666666666666667, 0.404836870000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 118 coordinates: [ 0.354143440000000, 0.000000000000000, 0.904836870000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 119 coordinates: [ 0.354143440000000, 0.333333333333333, 0.904836870000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 120 coordinates: [ 0.354143440000000, 0.666666666666667, 0.904836870000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 121 coordinates: [ 0.473727360000000, 0.166666666666667, 0.081779995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 122 coordinates: [ 0.473727360000000, 0.500000000000000, 0.081779995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 123 coordinates: [ 0.473727360000000, 0.833333333333333, 0.081779995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 124 coordinates: [ 0.473727360000000, 0.166666666666667, 0.581779995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 125 coordinates: [ 0.473727360000000, 0.500000000000000, 0.581779995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 126 coordinates: [ 0.473727360000000, 0.833333333333333, 0.581779995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 127 coordinates: [ 0.026272640000000, 0.000000000000000, 0.418220005000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 128 coordinates: [ 0.026272640000000, 0.333333333333333, 0.418220005000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 129 coordinates: [ 0.026272640000000, 0.666666666666667, 0.418220005000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 130 coordinates: [ 0.026272640000000, 0.000000000000000, 0.918220005000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 131 coordinates: [ 0.026272640000000, 0.333333333333333, 0.918220005000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 132 coordinates: [ 0.026272640000000, 0.666666666666667, 0.918220005000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 133 coordinates: [ 0.333840310000000, 0.000000000000000, 0.230291495000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 134 coordinates: [ 0.333840310000000, 0.333333333333333, 0.230291495000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 135 coordinates: [ 0.333840310000000, 0.666666666666667, 0.230291495000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 136 coordinates: [ 0.333840310000000, 0.000000000000000, 0.730291495000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 137 coordinates: [ 0.333840310000000, 0.333333333333333, 0.730291495000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 138 coordinates: [ 0.333840310000000, 0.666666666666667, 0.730291495000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 139 coordinates: [ 0.166159690000000, 0.166666666666667, 0.269708505000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 140 coordinates: [ 0.166159690000000, 0.500000000000000, 0.269708505000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 141 coordinates: [ 0.166159690000000, 0.833333333333333, 0.269708505000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 142 coordinates: [ 0.166159690000000, 0.166666666666667, 0.769708505000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 143 coordinates: [ 0.166159690000000, 0.500000000000000, 0.769708505000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 144 coordinates: [ 0.166159690000000, 0.833333333333333, 0.769708505000000 ] mass: 74.921600 reduced_to: 103displacements:- atom: 1 displacement: [ 0.0099883630002249, 0.0000000000000000, 0.0004822909658475 ] forces: - [ -0.1037383100000000, 0.0000000000000000, -0.0171102900000000 ] - [ 0.0180889700000000, -0.0001113300000000, -0.0158965500000000 ] - [ 0.0180889700000000, 0.0001113300000000, -0.0158965500000000 ] - [ 0.0231393400000000, 0.0000000000000000, -0.0144780400000000 ] - [ 0.0233876100000000, 0.0000228200000000, -0.0143378000000000 ] - [ 0.0233876100000000, -0.0000228200000000, -0.0143378000000000 ] - [ -0.0234573000000000, -0.0001165600000000, 0.0144891000000000 ] - [ -0.0234573000000000, 0.0001165600000000, 0.0144891000000000 ] - [ -0.0234444600000000, 0.0000000000000000, 0.0143398100000000 ] - [ -0.0247557600000000, -0.0008857500000000, 0.0139861000000000 ] - [ -0.0247557600000000, 0.0008857500000000, 0.0139861000000000 ] - [ -0.0237494600000000, 0.0000000000000000, 0.0144037200000000 ] - [ 0.0176080300000000, 0.0000000000000000, -0.0189524300000000 ] - [ -0.0361987300000000, 0.0006689100000000, 0.0086981700000000 ] - [ -0.0361987300000000, -0.0006689100000000, 0.0086981700000000 ] - [ -0.0347727400000000, 0.0000000000000000, 0.0080938000000000 ] - [ -0.0353824500000000, 0.0001264000000000, 0.0084561300000000 ] - [ -0.0353824500000000, -0.0001264000000000, 0.0084561300000000 ] - [ 0.0353035800000000, 0.0001106000000000, -0.0084873300000000 ] - [ 0.0353035800000000, -0.0001106000000000, -0.0084873300000000 ] - [ 0.0353497900000000, 0.0000000000000000, -0.0083410800000000 ] - [ 0.0354893300000000, -0.0005728100000000, -0.0059275500000000 ] - [ 0.0354893300000000, 0.0005728100000000, -0.0059275500000000 ] - [ 0.0351734700000000, 0.0000000000000000, -0.0076424400000000 ] - [ 0.0193021600000000, -0.0021681200000000, 0.0012499900000000 ] - [ 0.0193021600000000, 0.0021681200000000, 0.0012499900000000 ] - [ 0.0171788000000000, 0.0000000000000000, -0.0016818700000000 ] - [ 0.0166693200000000, -0.0000202700000000, -0.0018202100000000 ] - [ 0.0166693200000000, 0.0000202700000000, -0.0018202100000000 ] - [ 0.0168539000000000, 0.0000000000000000, -0.0018414300000000 ] - [ -0.0168392200000000, 0.0000000000000000, 0.0018931500000000 ] - [ -0.0167957100000000, 0.0000034100000000, 0.0018314400000000 ] - [ -0.0167957100000000, -0.0000034100000000, 0.0018314400000000 ] - [ -0.0170846600000000, 0.0000000000000000, 0.0020949800000000 ] - [ -0.0171206600000000, 0.0001798400000000, 0.0020527100000000 ] - [ -0.0171206600000000, -0.0001798400000000, 0.0020527100000000 ] - [ 0.0234124500000000, 0.0000491600000000, -0.0142351200000000 ] - [ 0.0234124500000000, -0.0000491600000000, -0.0142351200000000 ] - [ 0.0230438800000000, 0.0000000000000000, -0.0137750600000000 ] - [ 0.0233907200000000, -0.0000016900000000, -0.0143523600000000 ] - [ 0.0233907200000000, 0.0000016900000000, -0.0143523600000000 ] - [ 0.0233960700000000, 0.0000000000000000, -0.0143343200000000 ] - [ -0.0232009500000000, 0.0000000000000000, 0.0143501500000000 ] - [ -0.0233146600000000, 0.0000271600000000, 0.0142984000000000 ] - [ -0.0233146600000000, -0.0000271600000000, 0.0142984000000000 ] - [ -0.0232270800000000, 0.0000000000000000, 0.0143198200000000 ] - [ -0.0233985500000000, -0.0001319800000000, 0.0145199900000000 ] - [ -0.0233985500000000, 0.0001319800000000, 0.0145199900000000 ] - [ -0.0355180500000000, 0.0004344700000000, 0.0081906200000000 ] - [ -0.0355180500000000, -0.0004344700000000, 0.0081906200000000 ] - [ -0.0345084700000000, 0.0000000000000000, 0.0077779500000000 ] - [ -0.0352653200000000, 0.0000479000000000, 0.0083458200000000 ] - [ -0.0352653200000000, -0.0000479000000000, 0.0083458200000000 ] - [ -0.0352528400000000, 0.0000000000000000, 0.0083709400000000 ] - [ 0.0353589000000000, 0.0000000000000000, -0.0084538300000000 ] - [ 0.0353378900000000, 0.0001179100000000, -0.0083701200000000 ] - [ 0.0353378900000000, -0.0001179100000000, -0.0083701200000000 ] - [ 0.0355718200000000, 0.0000000000000000, -0.0085633500000000 ] - [ 0.0353471400000000, 0.0001424700000000, -0.0084308800000000 ] - [ 0.0353471400000000, -0.0001424700000000, -0.0084308800000000 ] - [ 0.0168255900000000, 0.0000000000000000, -0.0020499600000000 ] - [ 0.0168501100000000, -0.0000002700000000, -0.0017842900000000 ] - [ 0.0168501100000000, 0.0000002700000000, -0.0017842900000000 ] - [ 0.0170155700000000, 0.0000000000000000, -0.0018694900000000 ] - [ 0.0170717900000000, 0.0000075200000000, -0.0018373900000000 ] - [ 0.0170717900000000, -0.0000075200000000, -0.0018373900000000 ] - [ -0.0164000200000000, -0.0004045000000000, 0.0014700100000000 ] - [ -0.0164000200000000, 0.0004045000000000, 0.0014700100000000 ] - [ -0.0167125600000000, 0.0000000000000000, 0.0016439600000000 ] - [ -0.0166429700000000, 0.0001768800000000, 0.0015584500000000 ] - [ -0.0166429700000000, -0.0001768800000000, 0.0015584500000000 ] - [ -0.0168910200000000, 0.0000000000000000, 0.0018201600000000 ] - [ 0.0052403900000000, 0.0272955700000000, 0.0066258700000000 ] - [ 0.0052403900000000, -0.0272955700000000, 0.0066258700000000 ] - [ -0.0236917800000000, 0.0000000000000000, 0.0033880200000000 ] - [ -0.0271543300000000, -0.0001195200000000, 0.0033610500000000 ] - [ -0.0271543300000000, 0.0001195200000000, 0.0033610500000000 ] - [ -0.0270956500000000, 0.0000000000000000, 0.0031303300000000 ] - [ 0.0265170200000000, 0.0000000000000000, -0.0013236800000000 ] - [ 0.0271802900000000, 0.0000690600000000, -0.0030918300000000 ] - [ 0.0271802900000000, -0.0000690600000000, -0.0030918300000000 ] - [ 0.0248398800000000, 0.0000000000000000, -0.0012382800000000 ] - [ 0.0274021400000000, 0.0000522700000000, -0.0031886900000000 ] - [ 0.0274021400000000, -0.0000522700000000, -0.0031886900000000 ] - [ 0.0116885300000000, -0.0005366800000000, 0.0093755100000000 ] - [ 0.0116885300000000, 0.0005366800000000, 0.0093755100000000 ] - [ 0.0112206000000000, 0.0000000000000000, 0.0092995900000000 ] - [ 0.0106917800000000, -0.0000449600000000, 0.0090033200000000 ] - [ 0.0106917800000000, 0.0000449600000000, 0.0090033200000000 ] - [ 0.0105912400000000, 0.0000000000000000, 0.0091250700000000 ] - [ -0.0106607800000000, 0.0000000000000000, -0.0091824700000000 ] - [ -0.0105207600000000, 0.0000148200000000, -0.0090716200000000 ] - [ -0.0105207600000000, -0.0000148200000000, -0.0090716200000000 ] - [ -0.0100629400000000, 0.0000000000000000, -0.0097893500000000 ] - [ -0.0100101500000000, -0.0002820000000000, -0.0102036100000000 ] - [ -0.0100101500000000, 0.0002820000000000, -0.0102036100000000 ] - [ 0.0047363800000000, 0.0000000000000000, 0.0234858800000000 ] - [ -0.0060673000000000, 0.0000986700000000, 0.0082661900000000 ] - [ -0.0060673000000000, -0.0000986700000000, 0.0082661900000000 ] - [ -0.0056945700000000, 0.0000000000000000, 0.0084329400000000 ] - [ -0.0059553600000000, 0.0000287100000000, 0.0087105800000000 ] - [ -0.0059553600000000, -0.0000287100000000, 0.0087105800000000 ] - [ 0.0058892100000000, 0.0001563900000000, -0.0092991600000000 ] - [ 0.0058892100000000, -0.0001563900000000, -0.0092991600000000 ] - [ 0.0059941800000000, 0.0000000000000000, -0.0088395600000000 ] - [ 0.0061246900000000, 0.0001556400000000, -0.0090693100000000 ] - [ 0.0061246900000000, -0.0001556400000000, -0.0090693100000000 ] - [ 0.0059585300000000, 0.0000000000000000, -0.0088690600000000 ] - [ -0.0270918900000000, 0.0000000000000000, 0.0032007200000000 ] - [ -0.0273713900000000, 0.0001593300000000, 0.0030719700000000 ] - [ -0.0273713900000000, -0.0001593300000000, 0.0030719700000000 ] - [ -0.0270628300000000, 0.0000000000000000, 0.0031636100000000 ] - [ -0.0271354900000000, 0.0000103700000000, 0.0031121300000000 ] - [ -0.0271354900000000, -0.0000103700000000, 0.0031121300000000 ] - [ 0.0270233800000000, 0.0001281400000000, -0.0031266000000000 ] - [ 0.0270233800000000, -0.0001281400000000, -0.0031266000000000 ] - [ 0.0269219000000000, 0.0000000000000000, -0.0032611700000000 ] - [ 0.0270507900000000, 0.0000203800000000, -0.0030794500000000 ] - [ 0.0270507900000000, -0.0000203800000000, -0.0030794500000000 ] - [ 0.0272940900000000, 0.0000000000000000, -0.0033585500000000 ] - [ 0.0109287700000000, 0.0000000000000000, 0.0091473200000000 ] - [ 0.0116046500000000, -0.0008178200000000, 0.0095716400000000 ] - [ 0.0116046500000000, 0.0008178200000000, 0.0095716400000000 ] - [ 0.0104210100000000, 0.0000000000000000, 0.0091581800000000 ] - [ 0.0104697100000000, 0.0000305900000000, 0.0092146300000000 ] - [ 0.0104697100000000, -0.0000305900000000, 0.0092146300000000 ] - [ -0.0106831300000000, 0.0000415000000000, -0.0091002500000000 ] - [ -0.0106831300000000, -0.0000415000000000, -0.0091002500000000 ] - [ -0.0106898600000000, 0.0000000000000000, -0.0091211700000000 ] - [ -0.0104737200000000, -0.0001575200000000, -0.0089146700000000 ] - [ -0.0104737200000000, 0.0001575200000000, -0.0089146700000000 ] - [ -0.0107275800000000, 0.0000000000000000, -0.0092168300000000 ] - [ -0.0060522400000000, 0.0001226600000000, 0.0087456500000000 ] - [ -0.0060522400000000, -0.0001226600000000, 0.0087456500000000 ] - [ -0.0060160100000000, 0.0000000000000000, 0.0087468200000000 ] - [ -0.0059063700000000, 0.0001008900000000, 0.0087002900000000 ] - [ -0.0059063700000000, -0.0001008900000000, 0.0087002900000000 ] - [ -0.0059282300000000, 0.0000000000000000, 0.0087222000000000 ] - [ 0.0058994900000000, 0.0000000000000000, -0.0086903500000000 ] - [ 0.0060358100000000, 0.0000784400000000, -0.0084653300000000 ] - [ 0.0060358100000000, -0.0000784400000000, -0.0084653300000000 ] - [ 0.0057600600000000, 0.0000000000000000, -0.0085397400000000 ] - [ 0.0058007500000000, 0.0000814400000000, -0.0086082200000000 ] - [ 0.0058007500000000, -0.0000814400000000, -0.0086082200000000 ]- atom: 1 displacement: [ -0.0099883630002249, 0.0000000000000000, -0.0004822909658475 ] forces: - [ 0.1500282800000000, 0.0000000000000000, -0.0103188100000000 ] - [ 0.0286966200000000, 0.0001525200000000, -0.0127791900000000 ] - [ 0.0286966200000000, -0.0001525200000000, -0.0127791900000000 ] - [ 0.0236791400000000, 0.0000000000000000, -0.0142027600000000 ] - [ 0.0233965600000000, 0.0000266200000000, -0.0143437300000000 ] - [ 0.0233965600000000, -0.0000266200000000, -0.0143437300000000 ] - [ -0.0233327400000000, 0.0001618400000000, 0.0141894400000000 ] - [ -0.0233327400000000, -0.0001618400000000, 0.0141894400000000 ] - [ -0.0233877000000000, 0.0000000000000000, 0.0143357200000000 ] - [ -0.0220286000000000, 0.0009309100000000, 0.0146979200000000 ] - [ -0.0220286000000000, -0.0009309100000000, 0.0146979200000000 ] - [ -0.0230841800000000, 0.0000000000000000, 0.0142789400000000 ] - [ -0.0868373300000000, 0.0000000000000000, 0.0346760500000000 ] - [ -0.0343958600000000, -0.0006420000000000, 0.0081057200000000 ] - [ -0.0343958600000000, 0.0006420000000000, 0.0081057200000000 ] - [ -0.0358473500000000, 0.0000000000000000, 0.0086891800000000 ] - [ -0.0352120000000000, -0.0000969900000000, 0.0083484600000000 ] - [ -0.0352120000000000, 0.0000969900000000, 0.0083484600000000 ] - [ 0.0352873900000000, -0.0000823500000000, -0.0083165300000000 ] - [ 0.0352873900000000, 0.0000823500000000, -0.0083165300000000 ] - [ 0.0352688600000000, 0.0000000000000000, -0.0084359700000000 ] - [ 0.0350919900000000, 0.0006036100000000, -0.0108701500000000 ] - [ 0.0350919900000000, -0.0006036100000000, -0.0108701500000000 ] - [ 0.0354437200000000, 0.0000000000000000, -0.0091350900000000 ] - [ 0.0143274700000000, 0.0022072700000000, -0.0048372800000000 ] - [ 0.0143274700000000, -0.0022072700000000, -0.0048372800000000 ] - [ 0.0164132000000000, 0.0000000000000000, -0.0019844400000000 ] - [ 0.0169465200000000, 0.0000795900000000, -0.0017963400000000 ] - [ 0.0169465200000000, -0.0000795900000000, -0.0017963400000000 ] - [ 0.0167432600000000, 0.0000000000000000, -0.0018241700000000 ] - [ -0.0167571800000000, 0.0000000000000000, 0.0017646400000000 ] - [ -0.0168179800000000, 0.0000557000000000, 0.0017832400000000 ] - [ -0.0168179800000000, -0.0000557000000000, 0.0017832400000000 ] - [ -0.0165151700000000, 0.0000000000000000, 0.0015667500000000 ] - [ -0.0164997700000000, -0.0001175500000000, 0.0015658100000000 ] - [ -0.0164997700000000, 0.0001175500000000, 0.0015658100000000 ] - [ 0.0233667700000000, 0.0000033300000000, -0.0144497900000000 ] - [ 0.0233667700000000, -0.0000033300000000, -0.0144497900000000 ] - [ 0.0237789600000000, 0.0000000000000000, -0.0149050600000000 ] - [ 0.0233932800000000, 0.0000501500000000, -0.0143308800000000 ] - [ 0.0233932800000000, -0.0000501500000000, -0.0143308800000000 ] - [ 0.0234328800000000, 0.0000000000000000, -0.0143440500000000 ] - [ -0.0236263500000000, 0.0000000000000000, 0.0143247600000000 ] - [ -0.0234682900000000, 0.0000217200000000, 0.0143752400000000 ] - [ -0.0234682900000000, -0.0000217200000000, 0.0143752400000000 ] - [ -0.0236040800000000, 0.0000000000000000, 0.0143600200000000 ] - [ -0.0233881200000000, 0.0001798900000000, 0.0141606900000000 ] - [ -0.0233881200000000, -0.0001798900000000, 0.0141606900000000 ] - [ -0.0350766300000000, -0.0004025600000000, 0.0086154800000000 ] - [ -0.0350766300000000, 0.0004025600000000, 0.0086154800000000 ] - [ -0.0361190200000000, 0.0000000000000000, 0.0089918700000000 ] - [ -0.0353284200000000, -0.0000186900000000, 0.0084573500000000 ] - [ -0.0353284200000000, 0.0000186900000000, 0.0084573500000000 ] - [ -0.0353696100000000, 0.0000000000000000, 0.0084033500000000 ] - [ 0.0352577400000000, 0.0000000000000000, -0.0083213700000000 ] - [ 0.0352505200000000, -0.0000889900000000, -0.0084346600000000 ] - [ 0.0352505200000000, 0.0000889900000000, -0.0084346600000000 ] - [ 0.0350420600000000, 0.0000000000000000, -0.0082112300000000 ] - [ 0.0352433100000000, -0.0001137900000000, -0.0083767900000000 ] - [ 0.0352433100000000, 0.0001137900000000, -0.0083767900000000 ] - [ 0.0167704600000000, 0.0000000000000000, -0.0016124700000000 ] - [ 0.0167653700000000, 0.0000617700000000, -0.0018324500000000 ] - [ 0.0167653700000000, -0.0000617700000000, -0.0018324500000000 ] - [ 0.0165804600000000, 0.0000000000000000, -0.0017967900000000 ] - [ 0.0165425400000000, 0.0000527300000000, -0.0017816600000000 ] - [ 0.0165425400000000, -0.0000527300000000, -0.0017816600000000 ] - [ -0.0172113000000000, 0.0004612400000000, 0.0021412300000000 ] - [ -0.0172113000000000, -0.0004612400000000, 0.0021412300000000 ] - [ -0.0168829200000000, 0.0000000000000000, 0.0020177700000000 ] - [ -0.0169747100000000, -0.0001168600000000, 0.0020576300000000 ] - [ -0.0169747100000000, 0.0001168600000000, 0.0020576300000000 ] - [ -0.0167067700000000, 0.0000000000000000, 0.0018418700000000 ] - [ -0.0598407600000000, -0.0279267800000000, -0.0005055100000000 ] - [ -0.0598407600000000, 0.0279267800000000, -0.0005055100000000 ] - [ -0.0304819800000000, 0.0000000000000000, 0.0028934500000000 ] - [ -0.0270667500000000, 0.0002681000000000, 0.0028935700000000 ] - [ -0.0270667500000000, -0.0002681000000000, 0.0028935700000000 ] - [ -0.0270705700000000, 0.0000000000000000, 0.0031527900000000 ] - [ 0.0276457600000000, 0.0000000000000000, -0.0049770000000000 ] - [ 0.0270408700000000, 0.0000767600000000, -0.0031639000000000 ] - [ 0.0270408700000000, -0.0000767600000000, -0.0031639000000000 ] - [ 0.0293391900000000, 0.0000000000000000, -0.0050468900000000 ] - [ 0.0268179600000000, 0.0000927400000000, -0.0030695000000000 ] - [ 0.0268179600000000, -0.0000927400000000, -0.0030695000000000 ] - [ 0.0095098500000000, 0.0006199600000000, 0.0089817900000000 ] - [ 0.0095098500000000, -0.0006199600000000, 0.0089817900000000 ] - [ 0.0098570800000000, 0.0000000000000000, 0.0089846200000000 ] - [ 0.0104403400000000, 0.0001640500000000, 0.0093558000000000 ] - [ 0.0104403400000000, -0.0001640500000000, 0.0093558000000000 ] - [ 0.0104785100000000, 0.0000000000000000, 0.0091590700000000 ] - [ -0.0104131900000000, 0.0000000000000000, -0.0091005900000000 ] - [ -0.0106121700000000, 0.0001067800000000, -0.0092892400000000 ] - [ -0.0106121700000000, -0.0001067800000000, -0.0092892400000000 ] - [ -0.0110101600000000, 0.0000000000000000, -0.0084933500000000 ] - [ -0.0111271400000000, 0.0004121700000000, -0.0081652900000000 ] - [ -0.0111271400000000, -0.0004121700000000, -0.0081652900000000 ] - [ -0.0166803200000000, 0.0000000000000000, -0.0059697800000000 ] - [ -0.0057496100000000, 0.0000334500000000, 0.0091534500000000 ] - [ -0.0057496100000000, -0.0000334500000000, 0.0091534500000000 ] - [ -0.0061572400000000, 0.0000000000000000, 0.0089650700000000 ] - [ -0.0058594500000000, 0.0001063300000000, 0.0087097900000000 ] - [ -0.0058594500000000, -0.0001063300000000, 0.0087097900000000 ] - [ 0.0059235200000000, -0.0000253400000000, -0.0081218700000000 ] - [ 0.0059235200000000, 0.0000253400000000, -0.0081218700000000 ] - [ 0.0058635600000000, 0.0000000000000000, -0.0085562200000000 ] - [ 0.0056899100000000, -0.0000201700000000, -0.0083493500000000 ] - [ 0.0056899100000000, 0.0000201700000000, -0.0083493500000000 ] - [ 0.0058970000000000, 0.0000000000000000, -0.0085266000000000 ] - [ -0.0270644300000000, 0.0000000000000000, 0.0030854100000000 ] - [ -0.0268603000000000, -0.0000209900000000, 0.0031846400000000 ] - [ -0.0268603000000000, 0.0000209900000000, 0.0031846400000000 ] - [ -0.0271015100000000, 0.0000000000000000, 0.0031181100000000 ] - [ -0.0270869300000000, 0.0001363200000000, 0.0031436100000000 ] - [ -0.0270869300000000, -0.0001363200000000, 0.0031436100000000 ] - [ 0.0271953400000000, 0.0000183300000000, -0.0031288900000000 ] - [ 0.0271953400000000, -0.0000183300000000, -0.0031288900000000 ] - [ 0.0272409400000000, 0.0000000000000000, -0.0030191600000000 ] - [ 0.0271692700000000, 0.0001286200000000, -0.0031814400000000 ] - [ 0.0271692700000000, -0.0001286200000000, -0.0031814400000000 ] - [ 0.0268735500000000, 0.0000000000000000, -0.0029254100000000 ] - [ 0.0101210400000000, 0.0000000000000000, 0.0091314400000000 ] - [ 0.0095456400000000, 0.0009295600000000, 0.0087935500000000 ] - [ 0.0095456400000000, -0.0009295600000000, 0.0087935500000000 ] - [ 0.0106493500000000, 0.0000000000000000, 0.0091274800000000 ] - [ 0.0106598700000000, 0.0000915600000000, 0.0091461500000000 ] - [ 0.0106598700000000, -0.0000915600000000, 0.0091461500000000 ] - [ -0.0104482400000000, 0.0000795300000000, -0.0092616100000000 ] - [ -0.0104482400000000, -0.0000795300000000, -0.0092616100000000 ] - [ -0.0103845600000000, 0.0000000000000000, -0.0091650300000000 ] - [ -0.0106594700000000, 0.0002787400000000, -0.0094490800000000 ] - [ -0.0106594700000000, -0.0002787400000000, -0.0094490800000000 ] - [ -0.0103444500000000, 0.0000000000000000, -0.0090658600000000 ] - [ -0.0057627200000000, 0.0000121200000000, 0.0086735400000000 ] - [ -0.0057627200000000, -0.0000121200000000, 0.0086735400000000 ] - [ -0.0058380800000000, 0.0000000000000000, 0.0086424300000000 ] - [ -0.0059089100000000, 0.0000338700000000, 0.0087220300000000 ] - [ -0.0059089100000000, -0.0000338700000000, 0.0087220300000000 ] - [ -0.0059275400000000, 0.0000000000000000, 0.0086689800000000 ] - [ 0.0059537000000000, 0.0000000000000000, -0.0086996100000000 ] - [ 0.0057822400000000, 0.0000573600000000, -0.0089542600000000 ] - [ 0.0057822400000000, -0.0000573600000000, -0.0089542600000000 ] - [ 0.0060921200000000, 0.0000000000000000, -0.0088471700000000 ] - [ 0.0060141800000000, 0.0000535800000000, -0.0088142200000000 ] - [ 0.0060141800000000, -0.0000535800000000, -0.0088142200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0246499100000000, -0.0968903100000000, -0.0140982000000000 ] - [ 0.0234573200000000, 0.0049695400000000, -0.0137864000000000 ] - [ 0.0232915500000000, 0.0048592500000000, -0.0148900900000000 ] - [ 0.0234100300000000, 0.0001894200000000, -0.0143381800000000 ] - [ 0.0233724000000000, 0.0000359800000000, -0.0143839700000000 ] - [ 0.0234081500000000, -0.0000125900000000, -0.0142956400000000 ] - [ -0.0235086400000000, -0.0000125900000000, 0.0143388800000000 ] - [ -0.0232737200000000, -0.0000585600000000, 0.0143432400000000 ] - [ -0.0234121400000000, 0.0000761500000000, 0.0143407900000000 ] - [ -0.0242714200000000, 0.0000581200000000, 0.0142303400000000 ] - [ -0.0225050200000000, 0.0000081300000000, 0.0144524200000000 ] - [ -0.0234154300000000, 0.0001699100000000, 0.0143409400000000 ] - [ -0.0354417100000000, 0.0034346200000000, 0.0084319300000000 ] - [ -0.0346627600000000, -0.0008821900000000, 0.0080304300000000 ] - [ -0.0359208400000000, -0.0009092900000000, 0.0087612600000000 ] - [ -0.0353086200000000, 0.0000262600000000, 0.0083885100000000 ] - [ -0.0352456900000000, -0.0000303900000000, 0.0084555600000000 ] - [ -0.0353462200000000, -0.0000595400000000, 0.0083463400000000 ] - [ 0.0353773600000000, -0.0000538600000000, -0.0084165000000000 ] - [ 0.0352151700000000, -0.0000838500000000, -0.0083888400000000 ] - [ 0.0353095300000000, 0.0001158300000000, -0.0083864700000000 ] - [ 0.0353753600000000, -0.0004410500000000, -0.0033803300000000 ] - [ 0.0352116700000000, -0.0004721400000000, -0.0134331400000000 ] - [ 0.0353079800000000, 0.0008485900000000, -0.0083893800000000 ] - [ 0.0150999400000000, 0.0000315100000000, -0.0048491100000000 ] - [ 0.0185187300000000, -0.0000344000000000, 0.0012477000000000 ] - [ 0.0167989800000000, 0.0007651600000000, -0.0018310000000000 ] - [ 0.0167802100000000, -0.0000170400000000, -0.0017155000000000 ] - [ 0.0168341700000000, -0.0000769600000000, -0.0018947700000000 ] - [ 0.0167982500000000, 0.0001104300000000, -0.0018294600000000 ] - [ -0.0167980900000000, -0.0003056200000000, 0.0018309400000000 ] - [ -0.0167841900000000, 0.0002197200000000, 0.0017185700000000 ] - [ -0.0168331500000000, 0.0001590700000000, 0.0019007900000000 ] - [ -0.0167966700000000, -0.0000223200000000, 0.0018304500000000 ] - [ -0.0163544100000000, -0.0000829400000000, 0.0015158400000000 ] - [ -0.0172635900000000, -0.0001460600000000, 0.0021029200000000 ] - [ 0.0233491200000000, 0.0002733500000000, -0.0144373200000000 ] - [ 0.0234292800000000, 0.0002214800000000, -0.0142373800000000 ] - [ 0.0234123600000000, -0.0003518600000000, -0.0143389400000000 ] - [ 0.0233950600000000, 0.0000415400000000, -0.0143457400000000 ] - [ 0.0233867600000000, -0.0000070700000000, -0.0143370700000000 ] - [ 0.0234131400000000, -0.0000360800000000, -0.0143394300000000 ] - [ -0.0234142700000000, -0.0001239800000000, 0.0143416400000000 ] - [ -0.0233551300000000, 0.0001278200000000, 0.0140983400000000 ] - [ -0.0234279400000000, 0.0000785100000000, 0.0145837300000000 ] - [ -0.0234125800000000, -0.0000552100000000, 0.0143393400000000 ] - [ -0.0235215200000000, 0.0000693900000000, 0.0142945900000000 ] - [ -0.0232570900000000, 0.0000200800000000, 0.0143817900000000 ] - [ -0.0349774700000000, -0.0000866000000000, 0.0084381500000000 ] - [ -0.0356040100000000, -0.0001172400000000, 0.0083631500000000 ] - [ -0.0353107800000000, 0.0007306100000000, 0.0083840500000000 ] - [ -0.0352638300000000, -0.0000600200000000, 0.0083660400000000 ] - [ -0.0353306600000000, -0.0000886300000000, 0.0084410000000000 ] - [ -0.0353107800000000, 0.0001552300000000, 0.0083864000000000 ] - [ 0.0353102900000000, 0.0000948900000000, -0.0083887300000000 ] - [ 0.0353031600000000, -0.0000203500000000, -0.0083632700000000 ] - [ 0.0352906400000000, -0.0000491100000000, -0.0084428400000000 ] - [ 0.0353090300000000, 0.0001656300000000, -0.0083889600000000 ] - [ 0.0353432200000000, -0.0001021600000000, -0.0083783000000000 ] - [ 0.0352475100000000, -0.0001307500000000, -0.0084272400000000 ] - [ 0.0167982600000000, 0.0001709500000000, -0.0018304800000000 ] - [ 0.0166339700000000, -0.0000698700000000, -0.0017247200000000 ] - [ 0.0169820700000000, -0.0001304400000000, -0.0018877700000000 ] - [ 0.0167979600000000, 0.0001214900000000, -0.0018289300000000 ] - [ 0.0165232500000000, -0.0000297800000000, -0.0017543500000000 ] - [ 0.0170930800000000, -0.0000899700000000, -0.0018549600000000 ] - [ -0.0169656400000000, 0.0007765800000000, 0.0023655000000000 ] - [ -0.0166454100000000, 0.0007167900000000, 0.0012562900000000 ] - [ -0.0167981300000000, -0.0004690700000000, 0.0018340400000000 ] - [ -0.0168572100000000, 0.0000095900000000, 0.0017978900000000 ] - [ -0.0167591500000000, -0.0000508600000000, 0.0018171600000000 ] - [ -0.0167978600000000, -0.0000304300000000, 0.0018317900000000 ] - [ -0.0029406800000000, 0.0369974900000000, 0.0052660100000000 ] - [ -0.0523079500000000, 0.0378260500000000, 0.0007882400000000 ] - [ -0.0270824500000000, 0.0001432900000000, 0.0031395600000000 ] - [ -0.0272500500000000, -0.0000789800000000, 0.0031227400000000 ] - [ -0.0269731000000000, -0.0002261600000000, 0.0031358400000000 ] - [ -0.0270820300000000, 0.0001294300000000, 0.0031441600000000 ] - [ 0.0270826100000000, 0.0000294700000000, -0.0031510500000000 ] - [ 0.0271255400000000, 0.0000365900000000, -0.0031834200000000 ] - [ 0.0270945300000000, -0.0001092300000000, -0.0030735600000000 ] - [ 0.0270843800000000, 0.0001809800000000, -0.0031484700000000 ] - [ 0.0269847600000000, 0.0000003000000000, -0.0030288300000000 ] - [ 0.0272345000000000, -0.0001462900000000, -0.0032281300000000 ] - [ 0.0070847800000000, 0.0014003300000000, 0.0094860900000000 ] - [ 0.0140687400000000, 0.0012924200000000, 0.0088767500000000 ] - [ 0.0105381000000000, 0.0003503500000000, 0.0091411100000000 ] - [ 0.0105302000000000, 0.0000287800000000, 0.0091880200000000 ] - [ 0.0106035400000000, -0.0000919300000000, 0.0091721500000000 ] - [ 0.0105382800000000, 0.0001107600000000, 0.0091418800000000 ] - [ -0.0105349700000000, 0.0001579100000000, -0.0091416900000000 ] - [ -0.0106346800000000, -0.0000114500000000, -0.0092632200000000 ] - [ -0.0105000200000000, -0.0001328800000000, -0.0090981400000000 ] - [ -0.0105408200000000, -0.0006731100000000, -0.0091341000000000 ] - [ -0.0111636100000000, -0.0001662600000000, -0.0080165900000000 ] - [ -0.0099710800000000, -0.0002996000000000, -0.0103512000000000 ] - [ -0.0059902200000000, 0.0071089400000000, 0.0086014700000000 ] - [ -0.0061108000000000, -0.0004868300000000, 0.0089011200000000 ] - [ -0.0057107600000000, -0.0006165200000000, 0.0085265500000000 ] - [ -0.0059264900000000, 0.0000767100000000, 0.0086947700000000 ] - [ -0.0058427400000000, -0.0000251900000000, 0.0087085300000000 ] - [ -0.0059711300000000, -0.0001597100000000, 0.0087090300000000 ] - [ 0.0061410500000000, 0.0001262500000000, -0.0095602200000000 ] - [ 0.0056754600000000, -0.0000079300000000, -0.0078625400000000 ] - [ 0.0059274000000000, 0.0001700500000000, -0.0086978700000000 ] - [ 0.0061222700000000, 0.0000385900000000, -0.0091134600000000 ] - [ 0.0056903700000000, -0.0000973300000000, -0.0083071900000000 ] - [ 0.0059293400000000, 0.0001688200000000, -0.0087002900000000 ] - [ -0.0270820900000000, 0.0009756800000000, 0.0031415500000000 ] - [ -0.0276876800000000, -0.0006780000000000, 0.0032262800000000 ] - [ -0.0265405100000000, -0.0008272700000000, 0.0030300600000000 ] - [ -0.0270802300000000, 0.0001285200000000, 0.0031442600000000 ] - [ -0.0271478100000000, 0.0000246200000000, 0.0031038500000000 ] - [ -0.0270731700000000, -0.0001214000000000, 0.0031566000000000 ] - [ 0.0270967900000000, 0.0000620200000000, -0.0031315100000000 ] - [ 0.0271248200000000, -0.0000856100000000, -0.0031272900000000 ] - [ 0.0270815200000000, 0.0000069300000000, -0.0031425100000000 ] - [ 0.0272185000000000, 0.0000823600000000, -0.0030635600000000 ] - [ 0.0270043600000000, -0.0000665800000000, -0.0031946200000000 ] - [ 0.0270862700000000, -0.0003402700000000, -0.0031387800000000 ] - [ 0.0105293900000000, -0.0017517500000000, 0.0091400300000000 ] - [ 0.0087009000000000, 0.0011227700000000, 0.0088482900000000 ] - [ 0.0124411000000000, 0.0010033000000000, 0.0095098000000000 ] - [ 0.0105391700000000, 0.0001093800000000, 0.0091413700000000 ] - [ 0.0106258700000000, 0.0000097200000000, 0.0091557800000000 ] - [ 0.0105101200000000, -0.0001090500000000, 0.0092046400000000 ] - [ -0.0106554200000000, -0.0000162900000000, -0.0091314500000000 ] - [ -0.0104786600000000, -0.0001369500000000, -0.0092328200000000 ] - [ -0.0105380900000000, 0.0001641200000000, -0.0091430300000000 ] - [ -0.0106048400000000, 0.0000765100000000, -0.0094708000000000 ] - [ -0.0105307600000000, -0.0000454300000000, -0.0088894400000000 ] - [ -0.0105367800000000, 0.0001034300000000, -0.0091413400000000 ] - [ -0.0059877400000000, -0.0000016200000000, 0.0088123600000000 ] - [ -0.0058251200000000, -0.0001374700000000, 0.0086072200000000 ] - [ -0.0059270600000000, 0.0002499000000000, 0.0086967100000000 ] - [ -0.0058970700000000, -0.0000049400000000, 0.0087271800000000 ] - [ -0.0059183100000000, -0.0001395600000000, 0.0086914100000000 ] - [ -0.0059285500000000, 0.0001290600000000, 0.0086961000000000 ] - [ 0.0059285000000000, 0.0002287100000000, -0.0086960300000000 ] - [ 0.0061986400000000, -0.0000000400000000, -0.0083575600000000 ] - [ 0.0056141200000000, -0.0001352300000000, -0.0090608900000000 ] - [ 0.0059250200000000, 0.0001423500000000, -0.0086927200000000 ] - [ 0.0058766000000000, -0.0000466000000000, -0.0087083800000000 ] - [ 0.0059328200000000, -0.0001798600000000, -0.0087101900000000 ]- atom: 1 displacement: [ -0.0019573415478548, 0.0000000000000000, 0.0098065699439224 ] forces: - [ 0.0484823900000000, 0.0000000000000000, -0.1116660400000000 ] - [ 0.0228838300000000, -0.0004970800000000, -0.0141492800000000 ] - [ 0.0228838300000000, 0.0004970800000000, -0.0141492800000000 ] - [ 0.0233454500000000, 0.0000000000000000, -0.0145101400000000 ] - [ 0.0234001700000000, 0.0000669300000000, -0.0144239000000000 ] - [ 0.0234001700000000, -0.0000669300000000, -0.0144239000000000 ] - [ -0.0232400800000000, 0.0000497000000000, 0.0145680700000000 ] - [ -0.0232400800000000, -0.0000497000000000, 0.0145680700000000 ] - [ -0.0234160700000000, 0.0000000000000000, 0.0144790000000000 ] - [ -0.0234790000000000, 0.0000913400000000, 0.0145051500000000 ] - [ -0.0234790000000000, -0.0000913400000000, 0.0145051500000000 ] - [ -0.0232840100000000, 0.0000000000000000, 0.0142981700000000 ] - [ -0.0744128000000000, 0.0000000000000000, 0.0334734600000000 ] - [ -0.0349612600000000, -0.0004515800000000, 0.0085449200000000 ] - [ -0.0349612600000000, 0.0004515800000000, 0.0085449200000000 ] - [ -0.0353872800000000, 0.0000000000000000, 0.0081405800000000 ] - [ -0.0352717100000000, 0.0000195600000000, 0.0083608200000000 ] - [ -0.0352717100000000, -0.0000195600000000, 0.0083608200000000 ] - [ 0.0352832100000000, 0.0000894400000000, -0.0084723100000000 ] - [ 0.0352832100000000, -0.0000894400000000, -0.0084723100000000 ] - [ 0.0354543300000000, 0.0000000000000000, -0.0083786300000000 ] - [ 0.0378953200000000, 0.0031175600000000, -0.0078985000000000 ] - [ 0.0378953200000000, -0.0031175600000000, -0.0078985000000000 ] - [ 0.0356326200000000, 0.0000000000000000, -0.0079710100000000 ] - [ 0.0188693300000000, -0.0041139100000000, -0.0046310900000000 ] - [ 0.0188693300000000, 0.0041139100000000, -0.0046310900000000 ] - [ 0.0174679700000000, 0.0000000000000000, -0.0020759800000000 ] - [ 0.0168405800000000, -0.0000798300000000, -0.0018050900000000 ] - [ 0.0168405800000000, 0.0000798300000000, -0.0018050900000000 ] - [ 0.0168424200000000, 0.0000000000000000, -0.0018092200000000 ] - [ -0.0171056300000000, 0.0000000000000000, 0.0018511200000000 ] - [ -0.0168454500000000, 0.0000391100000000, 0.0016629200000000 ] - [ -0.0168454500000000, -0.0000391100000000, 0.0016629200000000 ] - [ -0.0168135500000000, 0.0000000000000000, 0.0019592800000000 ] - [ -0.0162941400000000, -0.0001913700000000, 0.0014543400000000 ] - [ -0.0162941400000000, 0.0001913700000000, 0.0014543400000000 ] - [ 0.0235055300000000, 0.0001183200000000, -0.0145926900000000 ] - [ 0.0235055300000000, -0.0001183200000000, -0.0145926900000000 ] - [ 0.0240831800000000, 0.0000000000000000, -0.0152013800000000 ] - [ 0.0233826800000000, 0.0000320600000000, -0.0143443900000000 ] - [ 0.0233826800000000, -0.0000320600000000, -0.0143443900000000 ] - [ 0.0234237800000000, 0.0000000000000000, -0.0143451000000000 ] - [ -0.0234564800000000, 0.0000000000000000, 0.0146529900000000 ] - [ -0.0234616900000000, -0.0002176000000000, 0.0146953600000000 ] - [ -0.0234616900000000, 0.0002176000000000, 0.0146953600000000 ] - [ -0.0234765800000000, 0.0000000000000000, 0.0143894500000000 ] - [ -0.0232207300000000, 0.0000104000000000, 0.0144250400000000 ] - [ -0.0232207300000000, -0.0000104000000000, 0.0144250400000000 ] - [ -0.0352288700000000, -0.0001752000000000, 0.0086167000000000 ] - [ -0.0352288700000000, 0.0001752000000000, 0.0086167000000000 ] - [ -0.0361312800000000, 0.0000000000000000, 0.0086623100000000 ] - [ -0.0353018500000000, 0.0000271800000000, 0.0084444900000000 ] - [ -0.0353018500000000, -0.0000271800000000, 0.0084444900000000 ] - [ -0.0353331300000000, 0.0000000000000000, 0.0085078700000000 ] - [ 0.0354589200000000, 0.0000000000000000, -0.0083877000000000 ] - [ 0.0353014700000000, 0.0000367700000000, -0.0084064100000000 ] - [ 0.0353014700000000, -0.0000367700000000, -0.0084064100000000 ] - [ 0.0351077000000000, 0.0000000000000000, -0.0082500400000000 ] - [ 0.0353526200000000, 0.0000703000000000, -0.0083001600000000 ] - [ 0.0353526200000000, -0.0000703000000000, -0.0083001600000000 ] - [ 0.0168392700000000, 0.0000000000000000, -0.0020307400000000 ] - [ 0.0168858900000000, -0.0001045400000000, -0.0019907100000000 ] - [ 0.0168858900000000, 0.0001045400000000, -0.0019907100000000 ] - [ 0.0168491100000000, 0.0000000000000000, -0.0017991900000000 ] - [ 0.0166437200000000, -0.0000055600000000, -0.0017992700000000 ] - [ 0.0166437200000000, 0.0000055600000000, -0.0017992700000000 ] - [ -0.0167965700000000, 0.0010917600000000, 0.0031272400000000 ] - [ -0.0167965700000000, -0.0010917600000000, 0.0031272400000000 ] - [ -0.0170161400000000, 0.0000000000000000, 0.0019718000000000 ] - [ -0.0167761600000000, -0.0000474400000000, 0.0019102200000000 ] - [ -0.0167761600000000, 0.0000474400000000, 0.0019102200000000 ] - [ -0.0168342900000000, 0.0000000000000000, 0.0018571300000000 ] - [ -0.0308864600000000, -0.0032626700000000, 0.0093304400000000 ] - [ -0.0308864600000000, 0.0032626700000000, 0.0093304400000000 ] - [ -0.0270716600000000, 0.0000000000000000, 0.0030112100000000 ] - [ -0.0270602000000000, 0.0000623600000000, 0.0031199500000000 ] - [ -0.0270602000000000, -0.0000623600000000, 0.0031199500000000 ] - [ -0.0270963800000000, 0.0000000000000000, 0.0032690500000000 ] - [ 0.0269990700000000, 0.0000000000000000, -0.0015929400000000 ] - [ 0.0271186500000000, 0.0000554500000000, -0.0031382000000000 ] - [ 0.0271186500000000, -0.0000554500000000, -0.0031382000000000 ] - [ 0.0259082900000000, 0.0000000000000000, -0.0032542600000000 ] - [ 0.0270650500000000, 0.0000638100000000, -0.0030698400000000 ] - [ 0.0270650500000000, -0.0000638100000000, -0.0030698400000000 ] - [ 0.0115462200000000, 0.0002461900000000, 0.0092052500000000 ] - [ 0.0115462200000000, -0.0002461900000000, 0.0092052500000000 ] - [ 0.0102579400000000, 0.0000000000000000, 0.0090782900000000 ] - [ 0.0105811900000000, 0.0000307300000000, 0.0091334500000000 ] - [ 0.0105811900000000, -0.0000307300000000, 0.0091334500000000 ] - [ 0.0105059900000000, 0.0000000000000000, 0.0091221400000000 ] - [ -0.0104527900000000, 0.0000000000000000, -0.0091469000000000 ] - [ -0.0105215600000000, -0.0000739800000000, -0.0092824100000000 ] - [ -0.0105215600000000, 0.0000739800000000, -0.0092824100000000 ] - [ -0.0107343500000000, 0.0000000000000000, -0.0092608300000000 ] - [ -0.0107630100000000, -0.0004736800000000, -0.0078986200000000 ] - [ -0.0107630100000000, 0.0004736800000000, -0.0078986200000000 ] - [ 0.0076227200000000, 0.0000000000000000, 0.0664330600000000 ] - [ -0.0064828400000000, 0.0001959000000000, 0.0091628400000000 ] - [ -0.0064828400000000, -0.0001959000000000, 0.0091628400000000 ] - [ -0.0057519200000000, 0.0000000000000000, 0.0091746300000000 ] - [ -0.0059907300000000, 0.0000723900000000, 0.0087204400000000 ] - [ -0.0059907300000000, -0.0000723900000000, 0.0087204400000000 ] - [ 0.0051054100000000, -0.0007412200000000, -0.0081810600000000 ] - [ 0.0051054100000000, 0.0007412200000000, -0.0081810600000000 ] - [ 0.0061456700000000, 0.0000000000000000, -0.0087531700000000 ] - [ 0.0058283100000000, -0.0000113600000000, -0.0088308600000000 ] - [ 0.0058283100000000, 0.0000113600000000, -0.0088308600000000 ] - [ 0.0058500300000000, 0.0000000000000000, -0.0086876100000000 ] - [ -0.0271021000000000, 0.0000000000000000, 0.0035607800000000 ] - [ -0.0271621400000000, 0.0000128400000000, 0.0033509200000000 ] - [ -0.0271621400000000, -0.0000128400000000, 0.0033509200000000 ] - [ -0.0270837000000000, 0.0000000000000000, 0.0032027800000000 ] - [ -0.0271002700000000, 0.0000682000000000, 0.0030928900000000 ] - [ -0.0271002700000000, -0.0000682000000000, 0.0030928900000000 ] - [ 0.0271316200000000, 0.0000614700000000, -0.0032760200000000 ] - [ 0.0271316200000000, -0.0000614700000000, -0.0032760200000000 ] - [ 0.0270757900000000, 0.0000000000000000, -0.0034689600000000 ] - [ 0.0271776200000000, 0.0000978200000000, -0.0030365100000000 ] - [ 0.0271776200000000, -0.0000978200000000, -0.0030365100000000 ] - [ 0.0267242000000000, 0.0000000000000000, -0.0029238100000000 ] - [ 0.0108255000000000, 0.0000000000000000, 0.0094277500000000 ] - [ 0.0104741600000000, 0.0002221500000000, 0.0088902500000000 ] - [ 0.0104741600000000, -0.0002221500000000, 0.0088902500000000 ] - [ 0.0104977800000000, 0.0000000000000000, 0.0090613500000000 ] - [ 0.0106020600000000, 0.0000354100000000, 0.0091111000000000 ] - [ 0.0106020600000000, -0.0000354100000000, 0.0091111000000000 ] - [ -0.0106885600000000, -0.0000410600000000, -0.0091556500000000 ] - [ -0.0106885600000000, 0.0000410600000000, -0.0091556500000000 ] - [ -0.0105049400000000, 0.0000000000000000, -0.0091800400000000 ] - [ -0.0104237500000000, -0.0000916400000000, -0.0093793900000000 ] - [ -0.0104237500000000, 0.0000916400000000, -0.0093793900000000 ] - [ -0.0105307700000000, 0.0000000000000000, -0.0091477100000000 ] - [ -0.0058670500000000, 0.0000280900000000, 0.0087730600000000 ] - [ -0.0058670500000000, -0.0000280900000000, 0.0087730600000000 ] - [ -0.0059366700000000, 0.0000000000000000, 0.0084883000000000 ] - [ -0.0059483500000000, 0.0000735000000000, 0.0086946800000000 ] - [ -0.0059483500000000, -0.0000735000000000, 0.0086946800000000 ] - [ -0.0059448700000000, 0.0000000000000000, 0.0086227500000000 ] - [ 0.0061174600000000, 0.0000000000000000, -0.0091073100000000 ] - [ 0.0057020500000000, 0.0003876200000000, -0.0094672800000000 ] - [ 0.0057020500000000, -0.0003876200000000, -0.0094672800000000 ] - [ 0.0059171300000000, 0.0000000000000000, -0.0087921800000000 ] - [ 0.0059170900000000, 0.0001025000000000, -0.0088481500000000 ] - [ 0.0059170900000000, -0.0001025000000000, -0.0088481500000000 ]- atom: 1 displacement: [ 0.0019573415478548, 0.0000000000000000, -0.0098065699439224 ] forces: - [ -0.0038720900000000, 0.0000000000000000, 0.0813774100000000 ] - [ 0.0238823600000000, 0.0005432400000000, -0.0145373700000000 ] - [ 0.0238823600000000, -0.0005432400000000, -0.0145373700000000 ] - [ 0.0234869700000000, 0.0000000000000000, -0.0141637200000000 ] - [ 0.0233842300000000, -0.0000187000000000, -0.0142573000000000 ] - [ 0.0233842300000000, 0.0000187000000000, -0.0142573000000000 ] - [ -0.0235363900000000, 0.0000007400000000, 0.0141111000000000 ] - [ -0.0235363900000000, -0.0000007400000000, 0.0141111000000000 ] - [ -0.0234148000000000, 0.0000000000000000, 0.0141972100000000 ] - [ -0.0232988600000000, -0.0000403800000000, 0.0141708400000000 ] - [ -0.0232988600000000, 0.0000403800000000, 0.0141708400000000 ] - [ -0.0235418900000000, 0.0000000000000000, 0.0143789000000000 ] - [ 0.0047213900000000, 0.0000000000000000, -0.0169360000000000 ] - [ -0.0356320800000000, 0.0004771900000000, 0.0082654000000000 ] - [ -0.0356320800000000, -0.0004771900000000, 0.0082654000000000 ] - [ -0.0352377100000000, 0.0000000000000000, 0.0086405000000000 ] - [ -0.0353204300000000, 0.0000071900000000, 0.0084491000000000 ] - [ -0.0353204300000000, -0.0000071900000000, 0.0084491000000000 ] - [ 0.0353059600000000, -0.0000605000000000, -0.0083347100000000 ] - [ 0.0353059600000000, 0.0000605000000000, -0.0083347100000000 ] - [ 0.0351667700000000, 0.0000000000000000, -0.0083990700000000 ] - [ 0.0327033700000000, -0.0030871100000000, -0.0089184600000000 ] - [ 0.0327033700000000, 0.0030871100000000, -0.0089184600000000 ] - [ 0.0349873800000000, 0.0000000000000000, -0.0088041300000000 ] - [ 0.0147500000000000, 0.0041529100000000, 0.0009965300000000 ] - [ 0.0147500000000000, -0.0041529100000000, 0.0009965300000000 ] - [ 0.0161335500000000, 0.0000000000000000, -0.0015880300000000 ] - [ 0.0167773400000000, 0.0001410400000000, -0.0018096200000000 ] - [ 0.0167773400000000, -0.0001410400000000, -0.0018096200000000 ] - [ 0.0167553000000000, 0.0000000000000000, -0.0018529700000000 ] - [ -0.0164942000000000, 0.0000000000000000, 0.0018084800000000 ] - [ -0.0167701100000000, 0.0000217400000000, 0.0019525200000000 ] - [ -0.0167701100000000, -0.0000217400000000, 0.0019525200000000 ] - [ -0.0167822600000000, 0.0000000000000000, 0.0017013200000000 ] - [ -0.0173240300000000, 0.0002531000000000, 0.0021595700000000 ] - [ -0.0173240300000000, -0.0002531000000000, 0.0021595700000000 ] - [ 0.0232788700000000, -0.0000692200000000, -0.0140875500000000 ] - [ 0.0232788700000000, 0.0000692200000000, -0.0140875500000000 ] - [ 0.0227457900000000, 0.0000000000000000, -0.0134662000000000 ] - [ 0.0234029400000000, 0.0000169800000000, -0.0143357000000000 ] - [ 0.0234029400000000, -0.0000169800000000, -0.0143357000000000 ] - [ 0.0234070700000000, 0.0000000000000000, -0.0143367700000000 ] - [ -0.0233707400000000, 0.0000000000000000, 0.0140230900000000 ] - [ -0.0233219800000000, 0.0002651200000000, 0.0139821500000000 ] - [ -0.0233219800000000, -0.0002651200000000, 0.0139821500000000 ] - [ -0.0233552400000000, 0.0000000000000000, 0.0142901900000000 ] - [ -0.0235651000000000, 0.0000374200000000, 0.0142561400000000 ] - [ -0.0235651000000000, -0.0000374200000000, 0.0142561400000000 ] - [ -0.0353705500000000, 0.0002073000000000, 0.0081881900000000 ] - [ -0.0353705500000000, -0.0002073000000000, 0.0081881900000000 ] - [ -0.0344835200000000, 0.0000000000000000, 0.0081038000000000 ] - [ -0.0352899400000000, 0.0000016600000000, 0.0083629300000000 ] - [ -0.0352899400000000, -0.0000016600000000, 0.0083629300000000 ] - [ -0.0352873100000000, 0.0000000000000000, 0.0082687600000000 ] - [ 0.0351620600000000, 0.0000000000000000, -0.0083850600000000 ] - [ 0.0352909400000000, -0.0000079300000000, -0.0083969500000000 ] - [ 0.0352909400000000, 0.0000079300000000, -0.0083969500000000 ] - [ 0.0355110700000000, 0.0000000000000000, -0.0085218700000000 ] - [ 0.0352382300000000, -0.0000434200000000, -0.0085065600000000 ] - [ 0.0352382300000000, 0.0000434200000000, -0.0085065600000000 ] - [ 0.0167565900000000, 0.0000000000000000, -0.0016349800000000 ] - [ 0.0167330800000000, 0.0001635800000000, -0.0016205500000000 ] - [ 0.0167330800000000, -0.0001635800000000, -0.0016205500000000 ] - [ 0.0167478000000000, 0.0000000000000000, -0.0018626100000000 ] - [ 0.0169731800000000, 0.0000641600000000, -0.0018164100000000 ] - [ 0.0169731800000000, -0.0000641600000000, -0.0018164100000000 ] - [ -0.0168162900000000, -0.0010301400000000, 0.0004947400000000 ] - [ -0.0168162900000000, 0.0010301400000000, 0.0004947400000000 ] - [ -0.0165790800000000, 0.0000000000000000, 0.0016884200000000 ] - [ -0.0168433800000000, 0.0001042400000000, 0.0017044200000000 ] - [ -0.0168433800000000, -0.0001042400000000, 0.0017044200000000 ] - [ -0.0167624100000000, 0.0000000000000000, 0.0018043400000000 ] - [ -0.0231654000000000, 0.0035611400000000, -0.0030094000000000 ] - [ -0.0231654000000000, -0.0035611400000000, -0.0030094000000000 ] - [ -0.0270821600000000, 0.0000000000000000, 0.0032755000000000 ] - [ -0.0271584300000000, 0.0000852100000000, 0.0031379000000000 ] - [ -0.0271584300000000, -0.0000852100000000, 0.0031379000000000 ] - [ -0.0270668700000000, 0.0000000000000000, 0.0030175900000000 ] - [ 0.0271780600000000, 0.0000000000000000, -0.0047045000000000 ] - [ 0.0271024800000000, 0.0000902200000000, -0.0031201300000000 ] - [ 0.0271024800000000, -0.0000902200000000, -0.0031201300000000 ] - [ 0.0283061400000000, 0.0000000000000000, -0.0030598400000000 ] - [ 0.0271550200000000, 0.0000830700000000, -0.0031866100000000 ] - [ 0.0271550200000000, -0.0000830700000000, -0.0031866100000000 ] - [ 0.0095969200000000, -0.0001427100000000, 0.0091591500000000 ] - [ 0.0095969200000000, 0.0001427100000000, 0.0091591500000000 ] - [ 0.0108152800000000, 0.0000000000000000, 0.0092087300000000 ] - [ 0.0105478700000000, 0.0000918200000000, 0.0092295500000000 ] - [ 0.0105478700000000, -0.0000918200000000, 0.0092295500000000 ] - [ 0.0105692400000000, 0.0000000000000000, 0.0091616400000000 ] - [ -0.0106185800000000, 0.0000000000000000, -0.0091359600000000 ] - [ -0.0106162900000000, 0.0001959900000000, -0.0090770400000000 ] - [ -0.0106162900000000, -0.0001959900000000, -0.0090770400000000 ] - [ -0.0103370700000000, 0.0000000000000000, -0.0090239600000000 ] - [ -0.0103789100000000, 0.0006094500000000, -0.0104737400000000 ] - [ -0.0103789100000000, -0.0006094500000000, -0.0104737400000000 ] - [ -0.0186330500000000, 0.0000000000000000, -0.0472101800000000 ] - [ -0.0053318600000000, -0.0000602800000000, 0.0082594000000000 ] - [ -0.0053318600000000, 0.0000602800000000, 0.0082594000000000 ] - [ -0.0061050900000000, 0.0000000000000000, 0.0082145600000000 ] - [ -0.0058226600000000, 0.0000609100000000, 0.0086976900000000 ] - [ -0.0058226600000000, -0.0000609100000000, 0.0086976900000000 ] - [ 0.0066949300000000, 0.0008631700000000, -0.0092368100000000 ] - [ 0.0066949300000000, -0.0008631700000000, -0.0092368100000000 ] - [ 0.0057094800000000, 0.0000000000000000, -0.0086378600000000 ] - [ 0.0059876600000000, 0.0001454000000000, -0.0085889400000000 ] - [ 0.0059876600000000, -0.0001454000000000, -0.0085889400000000 ] - [ 0.0060044800000000, 0.0000000000000000, -0.0087067000000000 ] - [ -0.0270579700000000, 0.0000000000000000, 0.0027202700000000 ] - [ -0.0270633200000000, 0.0001261000000000, 0.0029044600000000 ] - [ -0.0270633200000000, -0.0001261000000000, 0.0029044600000000 ] - [ -0.0270785900000000, 0.0000000000000000, 0.0030802800000000 ] - [ -0.0271204400000000, 0.0000790600000000, 0.0031631300000000 ] - [ -0.0271204400000000, -0.0000790600000000, 0.0031631300000000 ] - [ 0.0270888400000000, 0.0000843500000000, -0.0029799800000000 ] - [ 0.0270888400000000, -0.0000843500000000, -0.0029799800000000 ] - [ 0.0270869700000000, 0.0000000000000000, -0.0028133100000000 ] - [ 0.0270440100000000, 0.0000486200000000, -0.0032200500000000 ] - [ 0.0270440100000000, -0.0000486200000000, -0.0032200500000000 ] - [ 0.0274479200000000, 0.0000000000000000, -0.0033622100000000 ] - [ 0.0102490100000000, 0.0000000000000000, 0.0088573900000000 ] - [ 0.0106762700000000, -0.0001222200000000, 0.0094806100000000 ] - [ 0.0106762700000000, 0.0001222200000000, 0.0094806100000000 ] - [ 0.0105765500000000, 0.0000000000000000, 0.0092211500000000 ] - [ 0.0105293900000000, 0.0000835800000000, 0.0092487100000000 ] - [ 0.0105293900000000, -0.0000835800000000, 0.0092487100000000 ] - [ -0.0104449500000000, 0.0001625100000000, -0.0092052000000000 ] - [ -0.0104449500000000, -0.0001625100000000, -0.0092052000000000 ] - [ -0.0105666100000000, 0.0000000000000000, -0.0091040200000000 ] - [ -0.0107126500000000, 0.0002153500000000, -0.0089844300000000 ] - [ -0.0107126500000000, -0.0002153500000000, -0.0089844300000000 ] - [ -0.0105440900000000, 0.0000000000000000, -0.0091368300000000 ] - [ -0.0059442700000000, 0.0001042800000000, 0.0086425900000000 ] - [ -0.0059442700000000, -0.0001042800000000, 0.0086425900000000 ] - [ -0.0059177000000000, 0.0000000000000000, 0.0088971700000000 ] - [ -0.0058631800000000, 0.0000603200000000, 0.0087229000000000 ] - [ -0.0058631800000000, -0.0000603200000000, 0.0087229000000000 ] - [ -0.0059100300000000, 0.0000000000000000, 0.0087711300000000 ] - [ 0.0057364700000000, 0.0000000000000000, -0.0082817400000000 ] - [ 0.0061150800000000, -0.0002467100000000, -0.0079499400000000 ] - [ 0.0061150800000000, 0.0002467100000000, -0.0079499400000000 ] - [ 0.0059406300000000, 0.0000000000000000, -0.0086010900000000 ] - [ 0.0059011000000000, 0.0000321100000000, -0.0085753800000000 ] - [ 0.0059011000000000, -0.0000321100000000, -0.0085753800000000 ]- atom: 13 displacement: [ 0.0099883630002249, 0.0000000000000000, 0.0004822909658475 ] forces: - [ 0.0750121800000000, 0.0000000000000000, -0.0424464400000000 ] - [ 0.0224990400000000, -0.0005758100000000, -0.0141681100000000 ] - [ 0.0224990400000000, 0.0005758100000000, -0.0141681100000000 ] - [ 0.0239277900000000, 0.0000000000000000, -0.0143258400000000 ] - [ 0.0233091900000000, -0.0000140500000000, -0.0143334500000000 ] - [ 0.0233091900000000, 0.0000140500000000, -0.0143334500000000 ] - [ -0.0233840800000000, 0.0001178400000000, 0.0143266600000000 ] - [ -0.0233840800000000, -0.0001178400000000, 0.0143266600000000 ] - [ -0.0233757000000000, 0.0000000000000000, 0.0144946700000000 ] - [ -0.0232027200000000, 0.0003609400000000, 0.0170430200000000 ] - [ -0.0232027200000000, -0.0003609400000000, 0.0170430200000000 ] - [ -0.0235271000000000, 0.0000000000000000, 0.0146666500000000 ] - [ -0.1404776100000000, 0.0000000000000000, 0.0124889800000000 ] - [ -0.0387679900000000, 0.0001983200000000, 0.0049729500000000 ] - [ -0.0387679900000000, -0.0001983200000000, 0.0049729500000000 ] - [ -0.0359664500000000, 0.0000000000000000, 0.0084089600000000 ] - [ -0.0352234500000000, -0.0000374500000000, 0.0084004800000000 ] - [ -0.0352234500000000, 0.0000374500000000, 0.0084004800000000 ] - [ 0.0352833400000000, -0.0000617900000000, -0.0082877500000000 ] - [ 0.0352833400000000, 0.0000617900000000, -0.0082877500000000 ] - [ 0.0353064900000000, 0.0000000000000000, -0.0084943500000000 ] - [ 0.0355822800000000, 0.0001814900000000, -0.0079398100000000 ] - [ 0.0355822800000000, -0.0001814900000000, -0.0079398100000000 ] - [ 0.0348736900000000, 0.0000000000000000, -0.0084538900000000 ] - [ 0.0141161500000000, 0.0027648700000000, 0.0005039500000000 ] - [ 0.0141161500000000, -0.0027648700000000, 0.0005039500000000 ] - [ 0.0164457000000000, 0.0000000000000000, -0.0008824300000000 ] - [ 0.0167586800000000, 0.0000999000000000, -0.0016299700000000 ] - [ 0.0167586800000000, -0.0000999000000000, -0.0016299700000000 ] - [ 0.0167718400000000, 0.0000000000000000, -0.0017768600000000 ] - [ -0.0167399900000000, 0.0000000000000000, 0.0018700500000000 ] - [ -0.0167996100000000, -0.0001789300000000, 0.0018928900000000 ] - [ -0.0167996100000000, 0.0001789300000000, 0.0018928900000000 ] - [ -0.0169506100000000, 0.0000000000000000, 0.0020257100000000 ] - [ -0.0169599800000000, 0.0001586000000000, 0.0021394200000000 ] - [ -0.0169599800000000, -0.0001586000000000, 0.0021394200000000 ] - [ 0.0231630400000000, -0.0002747500000000, -0.0142999400000000 ] - [ 0.0231630400000000, 0.0002747500000000, -0.0142999400000000 ] - [ 0.0242271800000000, 0.0000000000000000, -0.0149996600000000 ] - [ 0.0234196500000000, 0.0000069000000000, -0.0143373000000000 ] - [ 0.0234196500000000, -0.0000069000000000, -0.0143373000000000 ] - [ 0.0234711800000000, 0.0000000000000000, -0.0143445500000000 ] - [ -0.0233718200000000, 0.0000000000000000, 0.0144993800000000 ] - [ -0.0233451400000000, 0.0000458800000000, 0.0143555200000000 ] - [ -0.0233451400000000, -0.0000458800000000, 0.0143555200000000 ] - [ -0.0231494700000000, 0.0000000000000000, 0.0141919700000000 ] - [ -0.0233439700000000, 0.0000871800000000, 0.0144112500000000 ] - [ -0.0233439700000000, -0.0000871800000000, 0.0144112500000000 ] - [ -0.0352150600000000, -0.0001115800000000, 0.0084568600000000 ] - [ -0.0352150600000000, 0.0001115800000000, 0.0084568600000000 ] - [ -0.0357184500000000, 0.0000000000000000, 0.0086376100000000 ] - [ -0.0352951400000000, 0.0000306300000000, 0.0083971200000000 ] - [ -0.0352951400000000, -0.0000306300000000, 0.0083971200000000 ] - [ -0.0353140800000000, 0.0000000000000000, 0.0083806800000000 ] - [ 0.0355153900000000, 0.0000000000000000, -0.0085068900000000 ] - [ 0.0354641900000000, 0.0000943700000000, -0.0084712700000000 ] - [ 0.0354641900000000, -0.0000943700000000, -0.0084712700000000 ] - [ 0.0353463900000000, 0.0000000000000000, -0.0082983200000000 ] - [ 0.0353134600000000, 0.0001006500000000, -0.0083614000000000 ] - [ 0.0353134600000000, -0.0001006500000000, -0.0083614000000000 ] - [ 0.0167917200000000, 0.0000000000000000, -0.0018580900000000 ] - [ 0.0167177600000000, 0.0001268800000000, -0.0017654700000000 ] - [ 0.0167177600000000, -0.0001268800000000, -0.0017654700000000 ] - [ 0.0168299900000000, 0.0000000000000000, -0.0019037100000000 ] - [ 0.0167694400000000, -0.0000164900000000, -0.0019270100000000 ] - [ 0.0167694400000000, 0.0000164900000000, -0.0019270100000000 ] - [ -0.0161600900000000, -0.0001814200000000, 0.0017708400000000 ] - [ -0.0161600900000000, 0.0001814200000000, 0.0017708400000000 ] - [ -0.0166199800000000, 0.0000000000000000, 0.0019702800000000 ] - [ -0.0170862500000000, -0.0001197200000000, 0.0018085900000000 ] - [ -0.0170862500000000, 0.0001197200000000, 0.0018085900000000 ] - [ -0.0168069500000000, 0.0000000000000000, 0.0017397400000000 ] - [ -0.0268922800000000, 0.0004269900000000, 0.0031595000000000 ] - [ -0.0268922800000000, -0.0004269900000000, 0.0031595000000000 ] - [ -0.0264367300000000, 0.0000000000000000, 0.0027688800000000 ] - [ -0.0270726800000000, 0.0002194300000000, 0.0028899200000000 ] - [ -0.0270726800000000, -0.0002194300000000, 0.0028899200000000 ] - [ -0.0270711100000000, 0.0000000000000000, 0.0032601200000000 ] - [ 0.0274438900000000, 0.0000000000000000, -0.0034774200000000 ] - [ 0.0270222800000000, 0.0000057500000000, -0.0029909100000000 ] - [ 0.0270222800000000, -0.0000057500000000, -0.0029909100000000 ] - [ 0.0348677200000000, 0.0000000000000000, -0.0092323300000000 ] - [ 0.0272561000000000, -0.0001250900000000, -0.0033969400000000 ] - [ 0.0272561000000000, 0.0001250900000000, -0.0033969400000000 ] - [ 0.0361842300000000, -0.0236620600000000, 0.0210231900000000 ] - [ 0.0361842300000000, 0.0236620600000000, 0.0210231900000000 ] - [ 0.0126399300000000, 0.0000000000000000, 0.0101903300000000 ] - [ 0.0105535700000000, 0.0000817300000000, 0.0092620900000000 ] - [ 0.0105535700000000, -0.0000817300000000, 0.0092620900000000 ] - [ 0.0105136400000000, 0.0000000000000000, 0.0091430900000000 ] - [ -0.0105024700000000, 0.0000000000000000, -0.0091463700000000 ] - [ -0.0106368700000000, 0.0001106600000000, -0.0092411200000000 ] - [ -0.0106368700000000, -0.0001106600000000, -0.0092411200000000 ] - [ -0.0103887700000000, 0.0000000000000000, -0.0091220600000000 ] - [ -0.0105347800000000, 0.0000740400000000, -0.0092190200000000 ] - [ -0.0105347800000000, -0.0000740400000000, -0.0092190200000000 ] - [ -0.0062410100000000, 0.0000000000000000, 0.0106048400000000 ] - [ -0.0053377200000000, 0.0003484600000000, 0.0081060000000000 ] - [ -0.0053377200000000, -0.0003484600000000, 0.0081060000000000 ] - [ -0.0063550100000000, 0.0000000000000000, 0.0085887200000000 ] - [ -0.0058599800000000, 0.0000610100000000, 0.0086380300000000 ] - [ -0.0058599800000000, -0.0000610100000000, 0.0086380300000000 ] - [ 0.0059493900000000, -0.0000054900000000, -0.0085597900000000 ] - [ 0.0059493900000000, 0.0000054900000000, -0.0085597900000000 ] - [ 0.0060468700000000, 0.0000000000000000, -0.0087251300000000 ] - [ 0.0064378900000000, 0.0006312700000000, -0.0084742400000000 ] - [ 0.0064378900000000, -0.0006312700000000, -0.0084742400000000 ] - [ 0.0060471000000000, 0.0000000000000000, -0.0089067500000000 ] - [ -0.0260680400000000, 0.0000000000000000, 0.0034049800000000 ] - [ -0.0263551900000000, 0.0005052500000000, 0.0034842300000000 ] - [ -0.0263551900000000, -0.0005052500000000, 0.0034842300000000 ] - [ -0.0271261700000000, 0.0000000000000000, 0.0030528200000000 ] - [ -0.0271576900000000, 0.0000592700000000, 0.0030746000000000 ] - [ -0.0271576900000000, -0.0000592700000000, 0.0030746000000000 ] - [ 0.0271001500000000, 0.0000227800000000, -0.0031872000000000 ] - [ 0.0271001500000000, -0.0000227800000000, -0.0031872000000000 ] - [ 0.0271073400000000, 0.0000000000000000, -0.0031128200000000 ] - [ 0.0268936800000000, -0.0000200100000000, -0.0031641500000000 ] - [ 0.0268936800000000, 0.0000200100000000, -0.0031641500000000 ] - [ 0.0270612000000000, 0.0000000000000000, -0.0028928000000000 ] - [ 0.0103986700000000, 0.0000000000000000, 0.0091082100000000 ] - [ 0.0104738000000000, -0.0003460200000000, 0.0090029100000000 ] - [ 0.0104738000000000, 0.0003460200000000, 0.0090029100000000 ] - [ 0.0105242500000000, 0.0000000000000000, 0.0092007800000000 ] - [ 0.0105457500000000, 0.0000835500000000, 0.0091513900000000 ] - [ 0.0105457500000000, -0.0000835500000000, 0.0091513900000000 ] - [ -0.0110721900000000, 0.0000781500000000, -0.0093779600000000 ] - [ -0.0110721900000000, -0.0000781500000000, -0.0093779600000000 ] - [ -0.0106555100000000, 0.0000000000000000, -0.0091996200000000 ] - [ -0.0101587000000000, -0.0003790800000000, -0.0101437500000000 ] - [ -0.0101587000000000, 0.0003790800000000, -0.0101437500000000 ] - [ -0.0103147500000000, 0.0000000000000000, -0.0089715200000000 ] - [ -0.0058886700000000, -0.0000010000000000, 0.0088836000000000 ] - [ -0.0058886700000000, 0.0000010000000000, 0.0088836000000000 ] - [ -0.0058692200000000, 0.0000000000000000, 0.0085994400000000 ] - [ -0.0059263700000000, 0.0000252600000000, 0.0087674700000000 ] - [ -0.0059263700000000, -0.0000252600000000, 0.0087674700000000 ] - [ -0.0059684700000000, 0.0000000000000000, 0.0087345300000000 ] - [ 0.0059250500000000, 0.0000000000000000, -0.0089202500000000 ] - [ 0.0060072200000000, 0.0000851400000000, -0.0087581700000000 ] - [ 0.0060072200000000, -0.0000851400000000, -0.0087581700000000 ] - [ 0.0059232700000000, 0.0000000000000000, -0.0085864400000000 ] - [ 0.0058548300000000, -0.0000608500000000, -0.0086112300000000 ] - [ 0.0058548300000000, 0.0000608500000000, -0.0086112300000000 ]- atom: 13 displacement: [ -0.0099883630002249, 0.0000000000000000, -0.0004822909658475 ] forces: - [ -0.0296026700000000, 0.0000000000000000, 0.0147940800000000 ] - [ 0.0242904900000000, 0.0006157200000000, -0.0145086300000000 ] - [ 0.0242904900000000, -0.0006157200000000, -0.0145086300000000 ] - [ 0.0228870300000000, 0.0000000000000000, -0.0143578100000000 ] - [ 0.0234761300000000, 0.0000625000000000, -0.0143469300000000 ] - [ 0.0234761300000000, -0.0000625000000000, -0.0143469300000000 ] - [ -0.0233975400000000, -0.0000707300000000, 0.0143556300000000 ] - [ -0.0233975400000000, 0.0000707300000000, 0.0143556300000000 ] - [ -0.0234506100000000, 0.0000000000000000, 0.0141868700000000 ] - [ -0.0235786200000000, -0.0003161300000000, 0.0116297200000000 ] - [ -0.0235786200000000, 0.0003161300000000, 0.0116297200000000 ] - [ -0.0232981200000000, 0.0000000000000000, 0.0140132100000000 ] - [ 0.0709662200000000, 0.0000000000000000, 0.0024715000000000 ] - [ -0.0318136700000000, -0.0001695100000000, 0.0118247100000000 ] - [ -0.0318136700000000, 0.0001695100000000, 0.0118247100000000 ] - [ -0.0346411000000000, 0.0000000000000000, 0.0083746300000000 ] - [ -0.0353672900000000, 0.0000672600000000, 0.0084028400000000 ] - [ -0.0353672900000000, -0.0000672600000000, 0.0084028400000000 ] - [ 0.0353162200000000, 0.0000915900000000, -0.0085221000000000 ] - [ 0.0353162200000000, -0.0000915900000000, -0.0085221000000000 ] - [ 0.0353189200000000, 0.0000000000000000, -0.0082875200000000 ] - [ 0.0350095500000000, -0.0001539200000000, -0.0088662400000000 ] - [ 0.0350095500000000, 0.0001539200000000, -0.0088662400000000 ] - [ 0.0357487700000000, 0.0000000000000000, -0.0083238500000000 ] - [ 0.0194983800000000, -0.0026945600000000, -0.0041041400000000 ] - [ 0.0194983800000000, 0.0026945600000000, -0.0041041400000000 ] - [ 0.0171512400000000, 0.0000000000000000, -0.0027770800000000 ] - [ 0.0168614400000000, -0.0000434600000000, -0.0019798200000000 ] - [ 0.0168614400000000, 0.0000434600000000, -0.0019798200000000 ] - [ 0.0168287600000000, 0.0000000000000000, -0.0018840800000000 ] - [ -0.0168579400000000, 0.0000000000000000, 0.0017939700000000 ] - [ -0.0168151900000000, 0.0002382600000000, 0.0017267100000000 ] - [ -0.0168151900000000, -0.0002382600000000, 0.0017267100000000 ] - [ -0.0166441700000000, 0.0000000000000000, 0.0016355800000000 ] - [ -0.0166538200000000, -0.0000991900000000, 0.0014731800000000 ] - [ -0.0166538200000000, 0.0000991900000000, 0.0014731800000000 ] - [ 0.0236281100000000, 0.0003265700000000, -0.0143745400000000 ] - [ 0.0236281100000000, -0.0003265700000000, -0.0143745400000000 ] - [ 0.0226104900000000, 0.0000000000000000, -0.0136731700000000 ] - [ 0.0233638000000000, 0.0000422900000000, -0.0143436800000000 ] - [ 0.0233638000000000, -0.0000422900000000, -0.0143436800000000 ] - [ 0.0233565100000000, 0.0000000000000000, -0.0143329200000000 ] - [ -0.0234536500000000, 0.0000000000000000, 0.0141836800000000 ] - [ -0.0234352800000000, 0.0000017000000000, 0.0143258700000000 ] - [ -0.0234352800000000, -0.0000017000000000, 0.0143258700000000 ] - [ -0.0236763500000000, 0.0000000000000000, 0.0144836900000000 ] - [ -0.0234376700000000, -0.0000398200000000, 0.0142658600000000 ] - [ -0.0234376700000000, 0.0000398200000000, 0.0142658600000000 ] - [ -0.0353689900000000, 0.0001444600000000, 0.0083475700000000 ] - [ -0.0353689900000000, -0.0001444600000000, 0.0083475700000000 ] - [ -0.0348896400000000, 0.0000000000000000, 0.0081329000000000 ] - [ -0.0352956700000000, -0.0000009600000000, 0.0084052800000000 ] - [ -0.0352956700000000, 0.0000009600000000, 0.0084052800000000 ] - [ -0.0353043600000000, 0.0000000000000000, 0.0083921400000000 ] - [ 0.0351080000000000, 0.0000000000000000, -0.0082704300000000 ] - [ 0.0351315200000000, -0.0000655400000000, -0.0083368600000000 ] - [ 0.0351315200000000, 0.0000655400000000, -0.0083368600000000 ] - [ 0.0352763700000000, 0.0000000000000000, -0.0084788700000000 ] - [ 0.0352802600000000, -0.0000686000000000, -0.0084486900000000 ] - [ 0.0352802600000000, 0.0000686000000000, -0.0084486900000000 ] - [ 0.0168088800000000, 0.0000000000000000, -0.0018002400000000 ] - [ 0.0169014800000000, -0.0000655100000000, -0.0018433200000000 ] - [ 0.0169014800000000, 0.0000655100000000, -0.0018433200000000 ] - [ 0.0167692900000000, 0.0000000000000000, -0.0017563400000000 ] - [ 0.0168468900000000, 0.0000781200000000, -0.0016853300000000 ] - [ 0.0168468900000000, -0.0000781200000000, -0.0016853300000000 ] - [ -0.0174597900000000, 0.0002408800000000, 0.0018535000000000 ] - [ -0.0174597900000000, -0.0002408800000000, 0.0018535000000000 ] - [ -0.0169772100000000, 0.0000000000000000, 0.0016960800000000 ] - [ -0.0165270600000000, 0.0001766500000000, 0.0018054600000000 ] - [ -0.0165270600000000, -0.0001766500000000, 0.0018054600000000 ] - [ -0.0167882100000000, 0.0000000000000000, 0.0019224300000000 ] - [ -0.0273847600000000, -0.0002988600000000, 0.0031196600000000 ] - [ -0.0273847600000000, 0.0002988600000000, 0.0031196600000000 ] - [ -0.0277282000000000, 0.0000000000000000, 0.0035095100000000 ] - [ -0.0271478000000000, -0.0000736700000000, 0.0033708800000000 ] - [ -0.0271478000000000, 0.0000736700000000, 0.0033708800000000 ] - [ -0.0270913600000000, 0.0000000000000000, 0.0030279000000000 ] - [ 0.0267166800000000, 0.0000000000000000, -0.0028234100000000 ] - [ 0.0271995600000000, 0.0001408000000000, -0.0032683900000000 ] - [ 0.0271995600000000, -0.0001408000000000, -0.0032683900000000 ] - [ 0.0192283700000000, 0.0000000000000000, 0.0031920900000000 ] - [ 0.0269659600000000, 0.0002746600000000, -0.0028612000000000 ] - [ 0.0269659600000000, -0.0002746600000000, -0.0028612000000000 ] - [ -0.0149446400000000, 0.0232665300000000, -0.0024039800000000 ] - [ -0.0149446400000000, -0.0232665300000000, -0.0024039800000000 ] - [ 0.0084385100000000, 0.0000000000000000, 0.0080923500000000 ] - [ 0.0105791700000000, 0.0000406800000000, 0.0090979400000000 ] - [ 0.0105791700000000, -0.0000406800000000, 0.0090979400000000 ] - [ 0.0105578800000000, 0.0000000000000000, 0.0091392900000000 ] - [ -0.0105722100000000, 0.0000000000000000, -0.0091408300000000 ] - [ -0.0104989400000000, 0.0000104000000000, -0.0091213800000000 ] - [ -0.0104989400000000, -0.0000104000000000, -0.0091213800000000 ] - [ -0.0106755900000000, 0.0000000000000000, -0.0091610400000000 ] - [ -0.0105942300000000, 0.0000449700000000, -0.0091442600000000 ] - [ -0.0105942300000000, -0.0000449700000000, -0.0091442600000000 ] - [ -0.0055993500000000, 0.0000000000000000, 0.0068007800000000 ] - [ -0.0064725200000000, -0.0002100800000000, 0.0093175500000000 ] - [ -0.0064725200000000, 0.0002100800000000, 0.0093175500000000 ] - [ -0.0054912000000000, 0.0000000000000000, 0.0088339200000000 ] - [ -0.0059547100000000, 0.0000737100000000, 0.0087824200000000 ] - [ -0.0059547100000000, -0.0000737100000000, 0.0087824200000000 ] - [ 0.0058648200000000, 0.0001369700000000, -0.0088667800000000 ] - [ 0.0058648200000000, -0.0001369700000000, -0.0088667800000000 ] - [ 0.0058111200000000, 0.0000000000000000, -0.0086675500000000 ] - [ 0.0053713200000000, -0.0005020500000000, -0.0089532800000000 ] - [ 0.0053713200000000, 0.0005020500000000, -0.0089532800000000 ] - [ 0.0058072000000000, 0.0000000000000000, -0.0084823000000000 ] - [ -0.0280642300000000, 0.0000000000000000, 0.0028847900000000 ] - [ -0.0278899300000000, -0.0003695400000000, 0.0027710700000000 ] - [ -0.0278899300000000, 0.0003695400000000, 0.0027710700000000 ] - [ -0.0270320200000000, 0.0000000000000000, 0.0032310800000000 ] - [ -0.0270599900000000, 0.0000881300000000, 0.0031821000000000 ] - [ -0.0270599900000000, -0.0000881300000000, 0.0031821000000000 ] - [ 0.0271231000000000, 0.0001235200000000, -0.0030708100000000 ] - [ 0.0271231000000000, -0.0001235200000000, -0.0030708100000000 ] - [ 0.0270613000000000, 0.0000000000000000, -0.0031709800000000 ] - [ 0.0273265800000000, 0.0001670300000000, -0.0030944000000000 ] - [ 0.0273265800000000, -0.0001670300000000, -0.0030944000000000 ] - [ 0.0271044900000000, 0.0000000000000000, -0.0033884000000000 ] - [ 0.0106735400000000, 0.0000000000000000, 0.0091733700000000 ] - [ 0.0106615600000000, 0.0004601100000000, 0.0093556000000000 ] - [ 0.0106615600000000, -0.0004601100000000, 0.0093556000000000 ] - [ 0.0105504600000000, 0.0000000000000000, 0.0090824600000000 ] - [ 0.0105889700000000, 0.0000369500000000, 0.0092074700000000 ] - [ 0.0105889700000000, -0.0000369500000000, 0.0092074700000000 ] - [ -0.0100560400000000, 0.0000421200000000, -0.0089844200000000 ] - [ -0.0100560400000000, -0.0000421200000000, -0.0089844200000000 ] - [ -0.0104185300000000, 0.0000000000000000, -0.0090870300000000 ] - [ -0.0109682500000000, 0.0004935400000000, -0.0082293400000000 ] - [ -0.0109682500000000, -0.0004935400000000, -0.0082293400000000 ] - [ -0.0107578800000000, 0.0000000000000000, -0.0093117600000000 ] - [ -0.0059233200000000, 0.0001347500000000, 0.0085349600000000 ] - [ -0.0059233200000000, -0.0001347500000000, 0.0085349600000000 ] - [ -0.0059831000000000, 0.0000000000000000, 0.0087885600000000 ] - [ -0.0058857400000000, 0.0001086600000000, 0.0086516100000000 ] - [ -0.0058857400000000, -0.0001086600000000, 0.0086516100000000 ] - [ -0.0058865200000000, 0.0000000000000000, 0.0086567400000000 ] - [ 0.0059314800000000, 0.0000000000000000, -0.0084743400000000 ] - [ 0.0058060700000000, 0.0000494300000000, -0.0086606500000000 ] - [ 0.0058060700000000, -0.0000494300000000, -0.0086606500000000 ] - [ 0.0059310100000000, 0.0000000000000000, -0.0088028100000000 ] - [ 0.0059609100000000, 0.0001941000000000, -0.0088088100000000 ] - [ 0.0059609100000000, -0.0001941000000000, -0.0088088100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0235587000000000, 0.0034532600000000, -0.0143941100000000 ] - [ 0.0226941500000000, -0.0008849700000000, -0.0140002500000000 ] - [ 0.0240826200000000, -0.0009257900000000, -0.0146780900000000 ] - [ 0.0234096200000000, 0.0000447800000000, -0.0143416100000000 ] - [ 0.0232612200000000, -0.0000297500000000, -0.0143687900000000 ] - [ 0.0235251900000000, -0.0000789400000000, -0.0143106800000000 ] - [ -0.0232806100000000, -0.0000539500000000, 0.0144357900000000 ] - [ -0.0235100900000000, -0.0001035200000000, 0.0142451900000000 ] - [ -0.0234136700000000, 0.0001347900000000, 0.0143398800000000 ] - [ -0.0241079800000000, -0.0004419000000000, 0.0173635600000000 ] - [ -0.0226836000000000, -0.0004909600000000, 0.0113286700000000 ] - [ -0.0234154700000000, 0.0008677000000000, 0.0143442900000000 ] - [ -0.0363001600000000, -0.0893898600000000, 0.0076720000000000 ] - [ -0.0354227900000000, 0.0046673100000000, 0.0077801100000000 ] - [ -0.0351439500000000, 0.0045843800000000, 0.0090474600000000 ] - [ -0.0353073900000000, -0.0002549900000000, 0.0083910100000000 ] - [ -0.0352306600000000, 0.0000984700000000, 0.0084210700000000 ] - [ -0.0353625600000000, 0.0000692400000000, 0.0083866200000000 ] - [ 0.0352087800000000, 0.0001600900000000, -0.0084568500000000 ] - [ 0.0353864700000000, 0.0001292100000000, -0.0083508400000000 ] - [ 0.0353076100000000, -0.0001843900000000, -0.0083881400000000 ] - [ 0.0354814600000000, 0.0000275700000000, -0.0090726000000000 ] - [ 0.0351100700000000, 0.0000008900000000, -0.0077374700000000 ] - [ 0.0353092100000000, -0.0000121900000000, -0.0083888700000000 ] - [ 0.0192474300000000, -0.0009521900000000, -0.0060978500000000 ] - [ 0.0143629200000000, -0.0010121300000000, 0.0024928500000000 ] - [ 0.0168014800000000, 0.0005401400000000, -0.0018358700000000 ] - [ 0.0170107300000000, -0.0000714000000000, -0.0019445500000000 ] - [ 0.0166078500000000, -0.0001292500000000, -0.0016658800000000 ] - [ 0.0167995100000000, 0.0000691900000000, -0.0018295800000000 ] - [ -0.0167987100000000, 0.0002006300000000, 0.0018306200000000 ] - [ -0.0169075500000000, -0.0001659300000000, 0.0018228500000000 ] - [ -0.0167110700000000, -0.0002258700000000, 0.0017916100000000 ] - [ -0.0167988000000000, 0.0004962800000000, 0.0018302800000000 ] - [ -0.0168029200000000, -0.0002690900000000, 0.0014946700000000 ] - [ -0.0168142800000000, -0.0003264300000000, 0.0021184300000000 ] - [ 0.0229422100000000, -0.0000866400000000, -0.0142318800000000 ] - [ 0.0238357600000000, -0.0001372400000000, -0.0144510200000000 ] - [ 0.0234210400000000, 0.0007497700000000, -0.0143465600000000 ] - [ 0.0233384100000000, -0.0000597400000000, -0.0143598100000000 ] - [ 0.0234479200000000, -0.0001084000000000, -0.0143189300000000 ] - [ 0.0234167500000000, 0.0001740500000000, -0.0143407600000000 ] - [ -0.0234175000000000, 0.0001135500000000, 0.0143408100000000 ] - [ -0.0232695400000000, -0.0000197200000000, 0.0143871400000000 ] - [ -0.0235165400000000, -0.0000686200000000, 0.0142972300000000 ] - [ -0.0234156500000000, 0.0001840100000000, 0.0143406600000000 ] - [ -0.0232481700000000, -0.0001017900000000, 0.0144265900000000 ] - [ -0.0235399400000000, -0.0001507600000000, 0.0142567300000000 ] - [ -0.0351518600000000, 0.0003448900000000, 0.0083430200000000 ] - [ -0.0354400100000000, 0.0003125400000000, 0.0084660100000000 ] - [ -0.0353135800000000, -0.0004492800000000, 0.0083936300000000 ] - [ -0.0353021700000000, 0.0000457700000000, 0.0084389400000000 ] - [ -0.0352946500000000, 0.0000173500000000, 0.0083698200000000 ] - [ -0.0353125000000000, -0.0000354500000000, 0.0083900000000000 ] - [ 0.0353113500000000, -0.0004925500000000, -0.0083882300000000 ] - [ 0.0353667600000000, 0.0002764200000000, -0.0084979000000000 ] - [ 0.0352279600000000, 0.0002455800000000, -0.0083087500000000 ] - [ 0.0353060800000000, -0.0005429400000000, -0.0083879000000000 ] - [ 0.0353689600000000, 0.0001984300000000, -0.0084367800000000 ] - [ 0.0352237500000000, 0.0001665500000000, -0.0083713400000000 ] - [ 0.0167991200000000, 0.0001166900000000, -0.0018320700000000 ] - [ 0.0169526800000000, -0.0000089200000000, -0.0017275200000000 ] - [ 0.0166664700000000, -0.0000716700000000, -0.0018888800000000 ] - [ 0.0167988500000000, 0.0000035100000000, -0.0018292500000000 ] - [ 0.0169122300000000, 0.0000708600000000, -0.0016530400000000 ] - [ 0.0167027200000000, 0.0000103000000000, -0.0019602500000000 ] - [ -0.0178388200000000, -0.0000085300000000, 0.0019112600000000 ] - [ -0.0157701300000000, -0.0000686700000000, 0.0017034500000000 ] - [ -0.0167990000000000, 0.0000977100000000, 0.0018305300000000 ] - [ -0.0168069500000000, -0.0000665700000000, 0.0019877000000000 ] - [ -0.0168120800000000, -0.0001238300000000, 0.0016265300000000 ] - [ -0.0167988700000000, 0.0001097400000000, 0.0018312000000000 ] - [ -0.0248384800000000, 0.0003875000000000, 0.0017000100000000 ] - [ -0.0293998800000000, 0.0002570200000000, 0.0045601800000000 ] - [ -0.0270795000000000, 0.0004284300000000, 0.0031419300000000 ] - [ -0.0270964700000000, -0.0000573500000000, 0.0031599400000000 ] - [ -0.0271289700000000, -0.0002023800000000, 0.0031034000000000 ] - [ -0.0270808700000000, 0.0001845800000000, 0.0031437600000000 ] - [ 0.0270824000000000, 0.0002774100000000, -0.0031471800000000 ] - [ 0.0270932400000000, -0.0000201800000000, -0.0029864600000000 ] - [ 0.0271322400000000, -0.0001671900000000, -0.0032704600000000 ] - [ 0.0271095300000000, 0.0076859500000000, -0.0030257500000000 ] - [ 0.0273580700000000, -0.0006561100000000, -0.0030293100000000 ] - [ 0.0268653300000000, -0.0008000300000000, -0.0032314000000000 ] - [ -0.0095503000000000, 0.0343099500000000, -0.0026038900000000 ] - [ 0.0315159800000000, 0.0351716200000000, 0.0215566800000000 ] - [ 0.0105333500000000, 0.0001340000000000, 0.0091435100000000 ] - [ 0.0105678700000000, -0.0000362700000000, 0.0092931700000000 ] - [ 0.0105625400000000, -0.0001567400000000, 0.0090669800000000 ] - [ 0.0105368500000000, 0.0001449900000000, 0.0091416000000000 ] - [ -0.0105358900000000, 0.0001536500000000, -0.0091424600000000 ] - [ -0.0106826600000000, 0.0000151400000000, -0.0092601300000000 ] - [ -0.0104538700000000, -0.0001074100000000, -0.0090996200000000 ] - [ -0.0105377900000000, 0.0002128400000000, -0.0091420600000000 ] - [ -0.0105588100000000, -0.0000706100000000, -0.0092394900000000 ] - [ -0.0105742900000000, -0.0001930400000000, -0.0091215900000000 ] - [ -0.0059260100000000, 0.0010141100000000, 0.0087031000000000 ] - [ -0.0055324600000000, 0.0002251500000000, 0.0080547500000000 ] - [ -0.0062801500000000, 0.0000899100000000, 0.0093623000000000 ] - [ -0.0059218600000000, 0.0002706500000000, 0.0087066900000000 ] - [ -0.0058360500000000, 0.0000114000000000, 0.0087356300000000 ] - [ -0.0059786200000000, -0.0001224600000000, 0.0086856800000000 ] - [ 0.0059481800000000, 0.0000998800000000, -0.0084538700000000 ] - [ 0.0058705100000000, -0.0000379700000000, -0.0089669600000000 ] - [ 0.0059265000000000, 0.0000100000000000, -0.0086953700000000 ] - [ 0.0066185000000000, 0.0005464800000000, -0.0081304800000000 ] - [ 0.0051890600000000, 0.0004155300000000, -0.0093019700000000 ] - [ 0.0059275200000000, -0.0000795600000000, -0.0086954900000000 ] - [ -0.0270721200000000, -0.0015492500000000, 0.0031442700000000 ] - [ -0.0249094900000000, 0.0011056900000000, 0.0033459100000000 ] - [ -0.0293250900000000, 0.0009680700000000, 0.0029221400000000 ] - [ -0.0270817200000000, 0.0003123100000000, 0.0031432900000000 ] - [ -0.0271311400000000, -0.0000883500000000, 0.0031004000000000 ] - [ -0.0270894700000000, -0.0002360300000000, 0.0031591500000000 ] - [ 0.0270818000000000, 0.0000168200000000, -0.0031091000000000 ] - [ 0.0271429200000000, -0.0001296500000000, -0.0031473300000000 ] - [ 0.0270841500000000, 0.0000494800000000, -0.0031429800000000 ] - [ 0.0270457900000000, -0.0001154700000000, -0.0031157900000000 ] - [ 0.0271746200000000, -0.0002624600000000, -0.0031443500000000 ] - [ 0.0270832000000000, 0.0004028500000000, -0.0031427700000000 ] - [ 0.0105342100000000, 0.0006393600000000, 0.0091425400000000 ] - [ 0.0108381600000000, -0.0003764400000000, 0.0090720200000000 ] - [ 0.0103038100000000, -0.0004958900000000, 0.0092908200000000 ] - [ 0.0105365300000000, 0.0001366900000000, 0.0091421100000000 ] - [ 0.0106224900000000, -0.0000102800000000, 0.0092458000000000 ] - [ 0.0105070800000000, -0.0001305100000000, 0.0091162700000000 ] - [ -0.0100167400000000, -0.0000575400000000, -0.0091481200000000 ] - [ -0.0111184000000000, -0.0001796600000000, -0.0092076200000000 ] - [ -0.0105381900000000, 0.0001054500000000, -0.0091411900000000 ] - [ -0.0110061600000000, 0.0001848300000000, -0.0084536900000000 ] - [ -0.0101247200000000, 0.0000601000000000, -0.0099165600000000 ] - [ -0.0105387700000000, 0.0002567800000000, -0.0091425200000000 ] - [ -0.0058978500000000, 0.0001473400000000, 0.0086638600000000 ] - [ -0.0059145900000000, 0.0000110100000000, 0.0087530400000000 ] - [ -0.0059268200000000, -0.0002756200000000, 0.0086963900000000 ] - [ -0.0059077100000000, 0.0000395100000000, 0.0087462500000000 ] - [ -0.0059043900000000, -0.0000946700000000, 0.0086716900000000 ] - [ -0.0059292200000000, -0.0000880200000000, 0.0086970100000000 ] - [ 0.0059284400000000, -0.0000504000000000, -0.0086974700000000 ] - [ 0.0059097900000000, 0.0001174100000000, -0.0086153900000000 ] - [ 0.0059068500000000, -0.0000169300000000, -0.0088109300000000 ] - [ 0.0059285600000000, 0.0001098000000000, -0.0086965800000000 ] - [ 0.0058486900000000, 0.0000563000000000, -0.0085708900000000 ] - [ 0.0059669500000000, -0.0000783100000000, -0.0088503600000000 ]- atom: 13 displacement: [ -0.0019573415478548, 0.0000000000000000, 0.0098065699439224 ] forces: - [ -0.0148626300000000, 0.0000000000000000, 0.0113266900000000 ] - [ 0.0238506400000000, 0.0005177700000000, -0.0141729300000000 ] - [ 0.0238506400000000, -0.0005177700000000, -0.0141729300000000 ] - [ 0.0230322900000000, 0.0000000000000000, -0.0146444600000000 ] - [ 0.0234635400000000, -0.0000087100000000, -0.0143731700000000 ] - [ 0.0234635400000000, 0.0000087100000000, -0.0143731700000000 ] - [ -0.0234725300000000, 0.0000066300000000, 0.0142592600000000 ] - [ -0.0234725300000000, -0.0000066300000000, 0.0142592600000000 ] - [ -0.0233735800000000, 0.0000000000000000, 0.0143301700000000 ] - [ -0.0210214700000000, 0.0049389400000000, 0.0147992200000000 ] - [ -0.0210214700000000, -0.0049389400000000, 0.0147992200000000 ] - [ -0.0226815600000000, 0.0000000000000000, 0.0148384800000000 ] - [ -0.0033462300000000, 0.0000000000000000, -0.1127849500000000 ] - [ -0.0378964800000000, 0.0006190500000000, 0.0068352900000000 ] - [ -0.0378964800000000, -0.0006190500000000, 0.0068352900000000 ] - [ -0.0351719700000000, 0.0000000000000000, 0.0086599100000000 ] - [ -0.0353167600000000, 0.0000216700000000, 0.0085283100000000 ] - [ -0.0353167600000000, -0.0000216700000000, 0.0085283100000000 ] - [ 0.0354133600000000, -0.0000100200000000, -0.0083722300000000 ] - [ 0.0354133600000000, 0.0000100200000000, -0.0083722300000000 ] - [ 0.0352030600000000, 0.0000000000000000, -0.0082826700000000 ] - [ 0.0357631500000000, -0.0006586300000000, -0.0098606600000000 ] - [ 0.0357631500000000, 0.0006586300000000, -0.0098606600000000 ] - [ 0.0353438500000000, 0.0000000000000000, -0.0086419200000000 ] - [ 0.0190167500000000, -0.0028920900000000, 0.0010717800000000 ] - [ 0.0190167500000000, 0.0028920900000000, 0.0010717800000000 ] - [ 0.0166156300000000, 0.0000000000000000, -0.0016405100000000 ] - [ 0.0167887600000000, 0.0000476400000000, -0.0018066000000000 ] - [ 0.0167887600000000, -0.0000476400000000, -0.0018066000000000 ] - [ 0.0167405800000000, 0.0000000000000000, -0.0018966200000000 ] - [ -0.0169194300000000, 0.0000000000000000, 0.0017545100000000 ] - [ -0.0169286100000000, 0.0000999600000000, 0.0016772200000000 ] - [ -0.0169286100000000, -0.0000999600000000, 0.0016772200000000 ] - [ -0.0161650700000000, 0.0000000000000000, 0.0016161100000000 ] - [ -0.0166840500000000, -0.0004521500000000, 0.0012099600000000 ] - [ -0.0166840500000000, 0.0004521500000000, 0.0012099600000000 ] - [ 0.0232199900000000, 0.0000619300000000, -0.0141699900000000 ] - [ 0.0232199900000000, -0.0000619300000000, -0.0141699900000000 ] - [ 0.0226478100000000, 0.0000000000000000, -0.0140436400000000 ] - [ 0.0233288200000000, 0.0000797400000000, -0.0143085400000000 ] - [ 0.0233288200000000, -0.0000797400000000, -0.0143085400000000 ] - [ 0.0233801800000000, 0.0000000000000000, -0.0142186400000000 ] - [ -0.0234855700000000, 0.0000000000000000, 0.0142949000000000 ] - [ -0.0233682100000000, 0.0000728100000000, 0.0143400800000000 ] - [ -0.0233682100000000, -0.0000728100000000, 0.0143400800000000 ] - [ -0.0236425200000000, 0.0000000000000000, 0.0144690700000000 ] - [ -0.0234312600000000, 0.0000504100000000, 0.0144236000000000 ] - [ -0.0234312600000000, -0.0000504100000000, 0.0144236000000000 ] - [ -0.0352479300000000, 0.0001162500000000, 0.0082414600000000 ] - [ -0.0352479300000000, -0.0001162500000000, 0.0082414600000000 ] - [ -0.0349770000000000, 0.0000000000000000, 0.0083636600000000 ] - [ -0.0353012400000000, -0.0000082400000000, 0.0084521300000000 ] - [ -0.0353012400000000, 0.0000082400000000, 0.0084521300000000 ] - [ -0.0353162600000000, 0.0000000000000000, 0.0084304900000000 ] - [ 0.0351324000000000, 0.0000000000000000, -0.0079506200000000 ] - [ 0.0351918600000000, -0.0000804200000000, -0.0082903300000000 ] - [ 0.0351918600000000, 0.0000804200000000, -0.0082903300000000 ] - [ 0.0354103100000000, 0.0000000000000000, -0.0088683900000000 ] - [ 0.0353345500000000, -0.0000195700000000, -0.0084056100000000 ] - [ 0.0353345500000000, 0.0000195700000000, -0.0084056100000000 ] - [ 0.0168850800000000, 0.0000000000000000, -0.0018748300000000 ] - [ 0.0168576300000000, -0.0000217500000000, -0.0018948400000000 ] - [ 0.0168576300000000, 0.0000217500000000, -0.0018948400000000 ] - [ 0.0167893000000000, 0.0000000000000000, -0.0016929700000000 ] - [ 0.0168357300000000, 0.0003296900000000, -0.0016335000000000 ] - [ 0.0168357300000000, -0.0003296900000000, -0.0016335000000000 ] - [ -0.0173912700000000, 0.0000583300000000, 0.0019854100000000 ] - [ -0.0173912700000000, -0.0000583300000000, 0.0019854100000000 ] - [ -0.0166488900000000, 0.0000000000000000, 0.0018268000000000 ] - [ -0.0168482900000000, 0.0000359200000000, 0.0018098300000000 ] - [ -0.0168482900000000, -0.0000359200000000, 0.0018098300000000 ] - [ -0.0166842900000000, 0.0000000000000000, 0.0016927500000000 ] - [ -0.0256594900000000, 0.0005819900000000, 0.0021943800000000 ] - [ -0.0256594900000000, -0.0005819900000000, 0.0021943800000000 ] - [ -0.0271493900000000, 0.0000000000000000, 0.0030541700000000 ] - [ -0.0271738100000000, 0.0001372800000000, 0.0031905800000000 ] - [ -0.0271738100000000, -0.0001372800000000, 0.0031905800000000 ] - [ -0.0271135200000000, 0.0000000000000000, 0.0031273300000000 ] - [ 0.0271850400000000, 0.0000000000000000, -0.0027135900000000 ] - [ 0.0271371700000000, 0.0000468200000000, -0.0031155100000000 ] - [ 0.0271371700000000, -0.0000468200000000, -0.0031155100000000 ] - [ 0.0189100600000000, 0.0000000000000000, 0.0618273400000000 ] - [ 0.0262404600000000, -0.0000571500000000, -0.0031762300000000 ] - [ 0.0262404600000000, 0.0000571500000000, -0.0031762300000000 ] - [ 0.0157156500000000, -0.0075462200000000, 0.0206506600000000 ] - [ 0.0157156500000000, 0.0075462200000000, 0.0206506600000000 ] - [ 0.0119402000000000, 0.0000000000000000, 0.0096458400000000 ] - [ 0.0105971200000000, 0.0002024100000000, 0.0091027900000000 ] - [ 0.0105971200000000, -0.0002024100000000, 0.0091027900000000 ] - [ 0.0105736700000000, 0.0000000000000000, 0.0091051600000000 ] - [ -0.0104326600000000, 0.0000000000000000, -0.0091961800000000 ] - [ -0.0105283300000000, 0.0000271800000000, -0.0091721500000000 ] - [ -0.0105283300000000, -0.0000271800000000, -0.0091721500000000 ] - [ -0.0107078600000000, 0.0000000000000000, -0.0088625300000000 ] - [ -0.0110861300000000, 0.0002782500000000, -0.0089607500000000 ] - [ -0.0110861300000000, -0.0002782500000000, -0.0089607500000000 ] - [ -0.0074189100000000, 0.0000000000000000, 0.0116355800000000 ] - [ -0.0060785200000000, 0.0001131000000000, 0.0089481700000000 ] - [ -0.0060785200000000, -0.0001131000000000, 0.0089481700000000 ] - [ -0.0057369600000000, 0.0000000000000000, 0.0105990100000000 ] - [ -0.0058954100000000, 0.0000930600000000, 0.0087432100000000 ] - [ -0.0058954100000000, -0.0000930600000000, 0.0087432100000000 ] - [ 0.0061402900000000, 0.0002247600000000, -0.0084465300000000 ] - [ 0.0061402900000000, -0.0002247600000000, -0.0084465300000000 ] - [ 0.0059535700000000, 0.0000000000000000, -0.0087417900000000 ] - [ 0.0050929600000000, -0.0008915700000000, -0.0084690000000000 ] - [ 0.0050929600000000, 0.0008915700000000, -0.0084690000000000 ] - [ 0.0057768100000000, 0.0000000000000000, -0.0086849000000000 ] - [ -0.0268632900000000, 0.0000000000000000, 0.0032113100000000 ] - [ -0.0261378000000000, 0.0007743900000000, 0.0030417900000000 ] - [ -0.0261378000000000, -0.0007743900000000, 0.0030417900000000 ] - [ -0.0269770400000000, 0.0000000000000000, 0.0029249200000000 ] - [ -0.0270976300000000, 0.0001178400000000, 0.0030782700000000 ] - [ -0.0270976300000000, -0.0001178400000000, 0.0030782700000000 ] - [ 0.0270961700000000, 0.0000657300000000, -0.0031496500000000 ] - [ 0.0270961700000000, -0.0000657300000000, -0.0031496500000000 ] - [ 0.0270856800000000, 0.0000000000000000, -0.0031543000000000 ] - [ 0.0272142500000000, 0.0000271700000000, -0.0031818000000000 ] - [ 0.0272142500000000, -0.0000271700000000, -0.0031818000000000 ] - [ 0.0273519900000000, 0.0000000000000000, -0.0036156000000000 ] - [ 0.0104640200000000, 0.0000000000000000, 0.0092264700000000 ] - [ 0.0104427800000000, 0.0001854600000000, 0.0093055600000000 ] - [ 0.0104427800000000, -0.0001854600000000, 0.0093055600000000 ] - [ 0.0105977600000000, 0.0000000000000000, 0.0091700900000000 ] - [ 0.0105941100000000, 0.0000656900000000, 0.0092325100000000 ] - [ 0.0105941100000000, -0.0000656900000000, 0.0092325100000000 ] - [ -0.0104446300000000, 0.0001859600000000, -0.0089666500000000 ] - [ -0.0104446300000000, -0.0001859600000000, -0.0089666500000000 ] - [ -0.0105156500000000, 0.0000000000000000, -0.0090970800000000 ] - [ -0.0115548300000000, 0.0011030800000000, -0.0089436600000000 ] - [ -0.0115548300000000, -0.0011030800000000, -0.0089436600000000 ] - [ -0.0105168400000000, 0.0000000000000000, -0.0090149500000000 ] - [ -0.0059335600000000, 0.0000775400000000, 0.0087251700000000 ] - [ -0.0059335600000000, -0.0000775400000000, 0.0087251700000000 ] - [ -0.0059676700000000, 0.0000000000000000, 0.0088137100000000 ] - [ -0.0058325300000000, 0.0000909700000000, 0.0086421300000000 ] - [ -0.0058325300000000, -0.0000909700000000, 0.0086421300000000 ] - [ -0.0060547400000000, 0.0000000000000000, 0.0085351300000000 ] - [ 0.0059409300000000, 0.0000000000000000, -0.0086067900000000 ] - [ 0.0058662700000000, -0.0000192800000000, -0.0087490400000000 ] - [ 0.0058662700000000, 0.0000192800000000, -0.0087490400000000 ] - [ 0.0060599200000000, 0.0000000000000000, -0.0086682600000000 ] - [ 0.0059834600000000, 0.0001583400000000, -0.0086611500000000 ] - [ 0.0059834600000000, -0.0001583400000000, -0.0086611500000000 ]- atom: 13 displacement: [ 0.0019573415478548, 0.0000000000000000, -0.0098065699439224 ] forces: - [ 0.0607203600000000, 0.0000000000000000, -0.0397951400000000 ] - [ 0.0229323500000000, -0.0004683100000000, -0.0145074600000000 ] - [ 0.0229323500000000, 0.0004683100000000, -0.0145074600000000 ] - [ 0.0237971700000000, 0.0000000000000000, -0.0140303300000000 ] - [ 0.0233190800000000, 0.0000559600000000, -0.0143079200000000 ] - [ 0.0233190800000000, -0.0000559600000000, -0.0143079200000000 ] - [ -0.0233104300000000, 0.0000411000000000, 0.0144211000000000 ] - [ -0.0233104300000000, -0.0000411000000000, 0.0144211000000000 ] - [ -0.0234505400000000, 0.0000000000000000, 0.0143469900000000 ] - [ -0.0257529800000000, -0.0049123500000000, 0.0138678000000000 ] - [ -0.0257529800000000, 0.0049123500000000, 0.0138678000000000 ] - [ -0.0241546500000000, 0.0000000000000000, 0.0138363200000000 ] - [ -0.0664823800000000, 0.0000000000000000, 0.1323381300000000 ] - [ -0.0326857900000000, -0.0005937900000000, 0.0099826300000000 ] - [ -0.0326857900000000, 0.0005937900000000, 0.0099826300000000 ] - [ -0.0354461100000000, 0.0000000000000000, 0.0081091200000000 ] - [ -0.0352753400000000, 0.0000070600000000, 0.0082747000000000 ] - [ -0.0352753400000000, -0.0000070600000000, 0.0082747000000000 ] - [ 0.0351808100000000, 0.0000361600000000, -0.0084326600000000 ] - [ 0.0351808100000000, -0.0000361600000000, -0.0084326600000000 ] - [ 0.0354171900000000, 0.0000000000000000, -0.0084956900000000 ] - [ 0.0348264200000000, 0.0006992700000000, -0.0069394500000000 ] - [ 0.0348264200000000, -0.0006992700000000, -0.0069394500000000 ] - [ 0.0352763600000000, 0.0000000000000000, -0.0081344800000000 ] - [ 0.0146154300000000, 0.0028999300000000, -0.0046569400000000 ] - [ 0.0146154300000000, -0.0028999300000000, -0.0046569400000000 ] - [ 0.0169859500000000, 0.0000000000000000, -0.0020233900000000 ] - [ 0.0168263600000000, 0.0000167400000000, -0.0018073000000000 ] - [ 0.0168263600000000, -0.0000167400000000, -0.0018073000000000 ] - [ 0.0168575200000000, 0.0000000000000000, -0.0017633800000000 ] - [ -0.0166800200000000, 0.0000000000000000, 0.0019061900000000 ] - [ -0.0166872400000000, -0.0000401800000000, 0.0019385500000000 ] - [ -0.0166872400000000, 0.0000401800000000, 0.0019385500000000 ] - [ -0.0174331000000000, 0.0000000000000000, 0.0020371900000000 ] - [ -0.0169296200000000, 0.0005127400000000, 0.0024007700000000 ] - [ -0.0169296200000000, -0.0005127400000000, 0.0024007700000000 ] - [ 0.0235693000000000, -0.0000103700000000, -0.0145080300000000 ] - [ 0.0235693000000000, 0.0000103700000000, -0.0145080300000000 ] - [ 0.0241851200000000, 0.0000000000000000, -0.0146320400000000 ] - [ 0.0234540200000000, -0.0000315800000000, -0.0143727500000000 ] - [ 0.0234540200000000, 0.0000315800000000, -0.0143727500000000 ] - [ 0.0234487200000000, 0.0000000000000000, -0.0144625000000000 ] - [ -0.0233419900000000, 0.0000000000000000, 0.0143837000000000 ] - [ -0.0234167100000000, -0.0000252000000000, 0.0143396000000000 ] - [ -0.0234167100000000, 0.0000252000000000, 0.0143396000000000 ] - [ -0.0231824800000000, 0.0000000000000000, 0.0142044200000000 ] - [ -0.0233520400000000, -0.0000028300000000, 0.0142525800000000 ] - [ -0.0233520400000000, 0.0000028300000000, 0.0142525800000000 ] - [ -0.0353418600000000, -0.0000865700000000, 0.0085621200000000 ] - [ -0.0353418600000000, 0.0000865700000000, 0.0085621200000000 ] - [ -0.0356378000000000, 0.0000000000000000, 0.0084025300000000 ] - [ -0.0352916200000000, 0.0000378100000000, 0.0083507100000000 ] - [ -0.0352916200000000, -0.0000378100000000, 0.0083507100000000 ] - [ -0.0353057100000000, 0.0000000000000000, 0.0083461600000000 ] - [ 0.0354881300000000, 0.0000000000000000, -0.0088271700000000 ] - [ 0.0354027500000000, 0.0001094800000000, -0.0085178000000000 ] - [ 0.0354027500000000, -0.0001094800000000, -0.0085178000000000 ] - [ 0.0351989100000000, 0.0000000000000000, -0.0079018800000000 ] - [ 0.0352574100000000, 0.0000489200000000, -0.0084061100000000 ] - [ 0.0352574100000000, -0.0000489200000000, -0.0084061100000000 ] - [ 0.0167140600000000, 0.0000000000000000, -0.0017872700000000 ] - [ 0.0167602400000000, 0.0000812700000000, -0.0017185300000000 ] - [ 0.0167602400000000, -0.0000812700000000, -0.0017185300000000 ] - [ 0.0168094200000000, 0.0000000000000000, -0.0019660900000000 ] - [ 0.0167798900000000, -0.0002698700000000, -0.0019812500000000 ] - [ 0.0167798900000000, 0.0002698700000000, -0.0019812500000000 ] - [ -0.0162239100000000, 0.0000040000000000, 0.0016347300000000 ] - [ -0.0162239100000000, -0.0000040000000000, 0.0016347300000000 ] - [ -0.0169492400000000, 0.0000000000000000, 0.0018355600000000 ] - [ -0.0167683100000000, 0.0000183400000000, 0.0018014000000000 ] - [ -0.0167683100000000, -0.0000183400000000, 0.0018014000000000 ] - [ -0.0169114300000000, 0.0000000000000000, 0.0019656500000000 ] - [ -0.0285656600000000, -0.0004478000000000, 0.0040762100000000 ] - [ -0.0285656600000000, 0.0004478000000000, 0.0040762100000000 ] - [ -0.0270150700000000, 0.0000000000000000, 0.0032280400000000 ] - [ -0.0270428400000000, 0.0000138300000000, 0.0030629500000000 ] - [ -0.0270428400000000, -0.0000138300000000, 0.0030629500000000 ] - [ -0.0270464700000000, 0.0000000000000000, 0.0031561200000000 ] - [ 0.0269863800000000, 0.0000000000000000, -0.0035751100000000 ] - [ 0.0270844500000000, 0.0000997600000000, -0.0031436900000000 ] - [ 0.0270844500000000, -0.0000997600000000, -0.0031436900000000 ] - [ 0.0353537500000000, 0.0000000000000000, -0.0707373800000000 ] - [ 0.0279909300000000, 0.0001992700000000, -0.0030780000000000 ] - [ 0.0279909300000000, -0.0001992700000000, -0.0030780000000000 ] - [ 0.0054332700000000, 0.0076677600000000, -0.0024315900000000 ] - [ 0.0054332700000000, -0.0076677600000000, -0.0024315900000000 ] - [ 0.0091219900000000, 0.0000000000000000, 0.0086314100000000 ] - [ 0.0105385300000000, -0.0000816600000000, 0.0092528600000000 ] - [ 0.0105385300000000, 0.0000816600000000, 0.0092528600000000 ] - [ 0.0104988600000000, 0.0000000000000000, 0.0091773900000000 ] - [ -0.0106396500000000, 0.0000000000000000, -0.0090914000000000 ] - [ -0.0106048800000000, 0.0000933900000000, -0.0091933000000000 ] - [ -0.0106048800000000, -0.0000933900000000, -0.0091933000000000 ] - [ -0.0103646300000000, 0.0000000000000000, -0.0094220800000000 ] - [ -0.0100376800000000, -0.0001585600000000, -0.0093975500000000 ] - [ -0.0100376800000000, 0.0001585600000000, -0.0093975500000000 ] - [ -0.0044720000000000, 0.0000000000000000, 0.0058415200000000 ] - [ -0.0057461000000000, 0.0000255400000000, 0.0084763600000000 ] - [ -0.0057461000000000, -0.0000255400000000, 0.0084763600000000 ] - [ -0.0061326100000000, 0.0000000000000000, 0.0067745700000000 ] - [ -0.0059173500000000, 0.0000414200000000, 0.0086749200000000 ] - [ -0.0059173500000000, -0.0000414200000000, 0.0086749200000000 ] - [ 0.0056725500000000, -0.0000927400000000, -0.0089803800000000 ] - [ 0.0056725500000000, 0.0000927400000000, -0.0089803800000000 ] - [ 0.0059040600000000, 0.0000000000000000, -0.0086547100000000 ] - [ 0.0067165300000000, 0.0010305200000000, -0.0089782800000000 ] - [ 0.0067165300000000, -0.0010305200000000, -0.0089782800000000 ] - [ 0.0060777200000000, 0.0000000000000000, -0.0087095200000000 ] - [ -0.0273004900000000, 0.0000000000000000, 0.0030700200000000 ] - [ -0.0281021100000000, -0.0006430000000000, 0.0032083000000000 ] - [ -0.0281021100000000, 0.0006430000000000, 0.0032083000000000 ] - [ -0.0271813000000000, 0.0000000000000000, 0.0033572600000000 ] - [ -0.0271222100000000, 0.0000280100000000, 0.0031789200000000 ] - [ -0.0271222100000000, -0.0000280100000000, 0.0031789200000000 ] - [ 0.0271266300000000, 0.0000796600000000, -0.0031101800000000 ] - [ 0.0271266300000000, -0.0000796600000000, -0.0031101800000000 ] - [ 0.0270790900000000, 0.0000000000000000, -0.0031316300000000 ] - [ 0.0270062100000000, 0.0001200200000000, -0.0030764400000000 ] - [ 0.0270062100000000, -0.0001200200000000, -0.0030764400000000 ] - [ 0.0268114100000000, 0.0000000000000000, -0.0026665400000000 ] - [ 0.0106032200000000, 0.0000000000000000, 0.0090527300000000 ] - [ 0.0106913200000000, -0.0000701200000000, 0.0090539000000000 ] - [ 0.0106913200000000, 0.0000701200000000, 0.0090539000000000 ] - [ 0.0104775000000000, 0.0000000000000000, 0.0091140500000000 ] - [ 0.0105385800000000, 0.0000566500000000, 0.0091278200000000 ] - [ 0.0105385800000000, -0.0000566500000000, 0.0091278200000000 ] - [ -0.0106909200000000, -0.0000627300000000, -0.0093940800000000 ] - [ -0.0106909200000000, 0.0000627300000000, -0.0093940800000000 ] - [ -0.0105590500000000, 0.0000000000000000, -0.0091893800000000 ] - [ -0.0095711000000000, -0.0009892000000000, -0.0094263300000000 ] - [ -0.0095711000000000, 0.0009892000000000, -0.0094263300000000 ] - [ -0.0105549500000000, 0.0000000000000000, -0.0092682900000000 ] - [ -0.0058807200000000, 0.0000565100000000, 0.0086939800000000 ] - [ -0.0058807200000000, -0.0000565100000000, 0.0086939800000000 ] - [ -0.0058879500000000, 0.0000000000000000, 0.0085812600000000 ] - [ -0.0059798100000000, 0.0000438400000000, 0.0087746000000000 ] - [ -0.0059798100000000, -0.0000438400000000, 0.0087746000000000 ] - [ -0.0057975100000000, 0.0000000000000000, 0.0088566300000000 ] - [ 0.0059131900000000, 0.0000000000000000, -0.0087849200000000 ] - [ 0.0059445200000000, 0.0001537500000000, -0.0086708800000000 ] - [ 0.0059445200000000, -0.0001537500000000, -0.0086708800000000 ] - [ 0.0057928400000000, 0.0000000000000000, -0.0087219000000000 ] - [ 0.0058337300000000, -0.0000225200000000, -0.0087609700000000 ] - [ 0.0058337300000000, 0.0000225200000000, -0.0087609700000000 ]- atom: 25 displacement: [ 0.0099883630002249, 0.0000000000000000, 0.0004822909658475 ] forces: - [ 0.0259210300000000, -0.0018098400000000, -0.0118789800000000 ] - [ 0.0237221700000000, 0.0000000000000000, -0.0136002800000000 ] - [ 0.0259210300000000, 0.0018098400000000, -0.0118789800000000 ] - [ 0.0232727700000000, 0.0000162800000000, -0.0143333100000000 ] - [ 0.0234201900000000, 0.0000000000000000, -0.0142838300000000 ] - [ 0.0232727700000000, -0.0000162800000000, -0.0143333100000000 ] - [ -0.0233886100000000, 0.0000000000000000, 0.0140256000000000 ] - [ -0.0233969500000000, -0.0000188300000000, 0.0142971200000000 ] - [ -0.0233969500000000, 0.0000188300000000, 0.0142971200000000 ] - [ -0.0236376600000000, 0.0000000000000000, 0.0142780600000000 ] - [ -0.0237324000000000, 0.0004018700000000, 0.0147829600000000 ] - [ -0.0237324000000000, -0.0004018700000000, 0.0147829600000000 ] - [ -0.0379706000000000, 0.0022493200000000, 0.0102467300000000 ] - [ -0.0355778300000000, 0.0000000000000000, 0.0081798900000000 ] - [ -0.0379706000000000, -0.0022493200000000, 0.0102467300000000 ] - [ -0.0353501100000000, 0.0002139400000000, 0.0083592700000000 ] - [ -0.0353039500000000, 0.0000000000000000, 0.0083486900000000 ] - [ -0.0353501100000000, -0.0002139400000000, 0.0083592700000000 ] - [ 0.0353486100000000, 0.0000000000000000, -0.0085289300000000 ] - [ 0.0353275800000000, -0.0001154200000000, -0.0085128300000000 ] - [ 0.0353275800000000, 0.0001154200000000, -0.0085128300000000 ] - [ 0.0351090300000000, 0.0000000000000000, -0.0078151100000000 ] - [ 0.0351699100000000, -0.0000278900000000, -0.0083178400000000 ] - [ 0.0351699100000000, 0.0000278900000000, -0.0083178400000000 ] - [ -0.0920498700000000, 0.0000000000000000, -0.0109825500000000 ] - [ 0.0111748200000000, -0.0003320300000000, -0.0005773000000000 ] - [ 0.0111748200000000, 0.0003320300000000, -0.0005773000000000 ] - [ 0.0167775500000000, 0.0000000000000000, -0.0015413300000000 ] - [ 0.0169180000000000, -0.0000018300000000, -0.0018114300000000 ] - [ 0.0169180000000000, 0.0000018300000000, -0.0018114300000000 ] - [ -0.0168459900000000, -0.0001365200000000, 0.0020114000000000 ] - [ -0.0165420700000000, 0.0000000000000000, 0.0017850100000000 ] - [ -0.0168459900000000, 0.0001365200000000, 0.0020114000000000 ] - [ -0.0168819900000000, 0.0000096700000000, 0.0018889700000000 ] - [ -0.0166682400000000, 0.0000000000000000, 0.0019978600000000 ] - [ -0.0168819900000000, -0.0000096700000000, 0.0018889700000000 ] - [ 0.0233829200000000, 0.0000000000000000, -0.0143006900000000 ] - [ 0.0234534000000000, 0.0001322200000000, -0.0142595300000000 ] - [ 0.0234534000000000, -0.0001322200000000, -0.0142595300000000 ] - [ 0.0235828600000000, 0.0000000000000000, -0.0142447100000000 ] - [ 0.0236806600000000, 0.0002434900000000, -0.0144523700000000 ] - [ 0.0236806600000000, -0.0002434900000000, -0.0144523700000000 ] - [ -0.0230273400000000, 0.0001742100000000, 0.0144857700000000 ] - [ -0.0232819800000000, 0.0000000000000000, 0.0141441800000000 ] - [ -0.0230273400000000, -0.0001742100000000, 0.0144857700000000 ] - [ -0.0232612700000000, 0.0000875500000000, 0.0144075900000000 ] - [ -0.0234578800000000, 0.0000000000000000, 0.0142872900000000 ] - [ -0.0232612700000000, -0.0000875500000000, 0.0144075900000000 ] - [ -0.0352962100000000, 0.0000000000000000, 0.0084992100000000 ] - [ -0.0353998800000000, -0.0001651400000000, 0.0084130300000000 ] - [ -0.0353998800000000, 0.0001651400000000, 0.0084130300000000 ] - [ -0.0352567700000000, 0.0000000000000000, 0.0084190800000000 ] - [ -0.0353541300000000, -0.0001298400000000, 0.0084139300000000 ] - [ -0.0353541300000000, 0.0001298400000000, 0.0084139300000000 ] - [ 0.0359785700000000, 0.0010464100000000, -0.0088387700000000 ] - [ 0.0354598100000000, 0.0000000000000000, -0.0082285400000000 ] - [ 0.0359785700000000, -0.0010464100000000, -0.0088387700000000 ] - [ 0.0350353100000000, 0.0000067300000000, -0.0084812300000000 ] - [ 0.0352636100000000, 0.0000000000000000, -0.0083109800000000 ] - [ 0.0350353100000000, -0.0000067300000000, -0.0084812300000000 ] - [ 0.0167664700000000, 0.0000303300000000, -0.0017964100000000 ] - [ 0.0167697100000000, 0.0000000000000000, -0.0017368300000000 ] - [ 0.0167664700000000, -0.0000303300000000, -0.0017964100000000 ] - [ 0.0168843700000000, 0.0000874300000000, -0.0018635700000000 ] - [ 0.0166938100000000, 0.0000000000000000, -0.0018988800000000 ] - [ 0.0168843700000000, -0.0000874300000000, -0.0018635700000000 ] - [ 0.0218312900000000, 0.0000000000000000, 0.0337170700000000 ] - [ -0.0174682100000000, 0.0004222900000000, 0.0012031500000000 ] - [ -0.0174682100000000, -0.0004222900000000, 0.0012031500000000 ] - [ -0.0168085200000000, 0.0000000000000000, 0.0020685100000000 ] - [ -0.0168255700000000, 0.0000158600000000, 0.0018721900000000 ] - [ -0.0168255700000000, -0.0000158600000000, 0.0018721900000000 ] - [ -0.0271015600000000, 0.0000000000000000, 0.0023410300000000 ] - [ -0.0265884000000000, -0.0003338300000000, 0.0029207000000000 ] - [ -0.0265884000000000, 0.0003338300000000, 0.0029207000000000 ] - [ -0.0271599000000000, 0.0000000000000000, 0.0031891200000000 ] - [ -0.0270705800000000, -0.0001539700000000, 0.0031643300000000 ] - [ -0.0270705800000000, 0.0001539700000000, 0.0031643300000000 ] - [ 0.0270528300000000, 0.0001133700000000, -0.0035271800000000 ] - [ 0.0271613700000000, 0.0000000000000000, -0.0032846000000000 ] - [ 0.0270528300000000, -0.0001133700000000, -0.0035271800000000 ] - [ 0.0280707200000000, -0.0009293200000000, -0.0033653700000000 ] - [ 0.0272579400000000, 0.0000000000000000, -0.0031460700000000 ] - [ 0.0280707200000000, 0.0009293200000000, -0.0033653700000000 ] - [ 0.0276880500000000, 0.0000000000000000, -0.0092766800000000 ] - [ 0.0112373600000000, 0.0001237000000000, 0.0090601900000000 ] - [ 0.0112373600000000, -0.0001237000000000, 0.0090601900000000 ] - [ 0.0103069700000000, 0.0000000000000000, 0.0090497500000000 ] - [ 0.0104368200000000, -0.0001007900000000, 0.0092092600000000 ] - [ 0.0104368200000000, 0.0001007900000000, 0.0092092600000000 ] - [ -0.0107389300000000, 0.0001427700000000, -0.0089977600000000 ] - [ -0.0106612200000000, 0.0000000000000000, -0.0089032600000000 ] - [ -0.0107389300000000, -0.0001427700000000, -0.0089977600000000 ] - [ -0.0103969900000000, 0.0001141700000000, -0.0093146200000000 ] - [ -0.0104313900000000, 0.0000000000000000, -0.0093158600000000 ] - [ -0.0103969900000000, -0.0001141700000000, -0.0093146200000000 ] - [ 0.0228887900000000, -0.0227641600000000, 0.0033612000000000 ] - [ -0.0025533200000000, 0.0000000000000000, 0.0076712000000000 ] - [ 0.0228887900000000, 0.0227641600000000, 0.0033612000000000 ] - [ -0.0057693500000000, 0.0000547200000000, 0.0085212100000000 ] - [ -0.0058949500000000, 0.0000000000000000, 0.0086815500000000 ] - [ -0.0057693500000000, -0.0000547200000000, 0.0085212100000000 ] - [ 0.0062218000000000, 0.0000000000000000, -0.0087549000000000 ] - [ 0.0066347400000000, -0.0008035100000000, -0.0086910100000000 ] - [ 0.0066347400000000, 0.0008035100000000, -0.0086910100000000 ] - [ 0.0058957300000000, 0.0000000000000000, -0.0087781100000000 ] - [ 0.0060097100000000, -0.0002545900000000, -0.0088331000000000 ] - [ 0.0060097100000000, 0.0002545900000000, -0.0088331000000000 ] - [ -0.0272784400000000, -0.0000035100000000, 0.0029509400000000 ] - [ -0.0273325100000000, 0.0000000000000000, 0.0029969700000000 ] - [ -0.0272784400000000, 0.0000035100000000, 0.0029509400000000 ] - [ -0.0273617000000000, -0.0003431100000000, 0.0030777200000000 ] - [ -0.0272233700000000, 0.0000000000000000, 0.0031609300000000 ] - [ -0.0273617000000000, 0.0003431100000000, 0.0030777200000000 ] - [ 0.0272221500000000, 0.0000000000000000, -0.0031024800000000 ] - [ 0.0269536200000000, -0.0001877100000000, -0.0031588900000000 ] - [ 0.0269536200000000, 0.0001877100000000, -0.0031588900000000 ] - [ 0.0271535000000000, 0.0000000000000000, -0.0031427300000000 ] - [ 0.0270296700000000, -0.0001492600000000, -0.0031675900000000 ] - [ 0.0270296700000000, 0.0001492600000000, -0.0031675900000000 ] - [ 0.0105604400000000, 0.0000592200000000, 0.0091069000000000 ] - [ 0.0105042800000000, 0.0000000000000000, 0.0091154800000000 ] - [ 0.0105604400000000, -0.0000592200000000, 0.0091069000000000 ] - [ 0.0105224900000000, 0.0001135600000000, 0.0091802300000000 ] - [ 0.0106082400000000, 0.0000000000000000, 0.0091519800000000 ] - [ 0.0105224900000000, -0.0001135600000000, 0.0091802300000000 ] - [ -0.0135743000000000, 0.0000000000000000, -0.0104263600000000 ] - [ -0.0107118500000000, -0.0001976500000000, -0.0091834700000000 ] - [ -0.0107118500000000, 0.0001976500000000, -0.0091834700000000 ] - [ -0.0098112200000000, 0.0000000000000000, -0.0097351500000000 ] - [ -0.0105523300000000, -0.0000937900000000, -0.0090822100000000 ] - [ -0.0105523300000000, 0.0000937900000000, -0.0090822100000000 ] - [ -0.0058483400000000, 0.0000000000000000, 0.0086195800000000 ] - [ -0.0059388300000000, -0.0000363900000000, 0.0085905700000000 ] - [ -0.0059388300000000, 0.0000363900000000, 0.0085905700000000 ] - [ -0.0059361100000000, 0.0000000000000000, 0.0087149300000000 ] - [ -0.0060446000000000, -0.0001964700000000, 0.0087208700000000 ] - [ -0.0060446000000000, 0.0001964700000000, 0.0087208700000000 ] - [ 0.0068185900000000, 0.0002837500000000, -0.0080433000000000 ] - [ 0.0063300100000000, 0.0000000000000000, -0.0083621400000000 ] - [ 0.0068185900000000, -0.0002837500000000, -0.0080433000000000 ] - [ 0.0057340000000000, 0.0000997500000000, -0.0087259500000000 ] - [ 0.0059536800000000, 0.0000000000000000, -0.0088063200000000 ] - [ 0.0057340000000000, -0.0000997500000000, -0.0087259500000000 ]- atom: 25 displacement: [ -0.0099883630002249, 0.0000000000000000, -0.0004822909658475 ] forces: - [ 0.0208906100000000, 0.0019200200000000, -0.0168026800000000 ] - [ 0.0230161200000000, 0.0000000000000000, -0.0150786100000000 ] - [ 0.0208906100000000, -0.0019200200000000, -0.0168026800000000 ] - [ 0.0235522400000000, 0.0000813000000000, -0.0143463200000000 ] - [ 0.0233177400000000, 0.0000000000000000, -0.0143976000000000 ] - [ 0.0235522400000000, -0.0000813000000000, -0.0143463200000000 ] - [ -0.0233431900000000, 0.0000000000000000, 0.0146579400000000 ] - [ -0.0234251300000000, -0.0000789000000000, 0.0143835400000000 ] - [ -0.0234251300000000, 0.0000789000000000, 0.0143835400000000 ] - [ -0.0230992600000000, 0.0000000000000000, 0.0144045800000000 ] - [ -0.0230920100000000, -0.0004980400000000, 0.0138953300000000 ] - [ -0.0230920100000000, 0.0004980400000000, 0.0138953300000000 ] - [ -0.0326319500000000, -0.0021954900000000, 0.0065489100000000 ] - [ -0.0349853400000000, 0.0000000000000000, 0.0086576600000000 ] - [ -0.0326319500000000, 0.0021954900000000, 0.0065489100000000 ] - [ -0.0352670500000000, -0.0001548600000000, 0.0084150900000000 ] - [ -0.0352592400000000, 0.0000000000000000, 0.0084857900000000 ] - [ -0.0352670500000000, 0.0001548600000000, 0.0084150900000000 ] - [ 0.0352158700000000, 0.0000000000000000, -0.0083034500000000 ] - [ 0.0352925300000000, 0.0000583800000000, -0.0082604600000000 ] - [ 0.0352925300000000, -0.0000583800000000, -0.0082604600000000 ] - [ 0.0354557000000000, 0.0000000000000000, -0.0090198100000000 ] - [ 0.0354511200000000, -0.0000297800000000, -0.0084538000000000 ] - [ 0.0354511200000000, 0.0000297800000000, -0.0084538000000000 ] - [ 0.1253906900000000, 0.0000000000000000, 0.0061787900000000 ] - [ 0.0224413100000000, 0.0002051000000000, -0.0030899300000000 ] - [ 0.0224413100000000, -0.0002051000000000, -0.0030899300000000 ] - [ 0.0168612700000000, 0.0000000000000000, -0.0020258400000000 ] - [ 0.0166821200000000, -0.0001189600000000, -0.0018495800000000 ] - [ 0.0166821200000000, 0.0001189600000000, -0.0018495800000000 ] - [ -0.0167501700000000, 0.0002573400000000, 0.0016484700000000 ] - [ -0.0170931900000000, 0.0000000000000000, 0.0017875500000000 ] - [ -0.0167501700000000, -0.0002573400000000, 0.0016484700000000 ] - [ -0.0167160100000000, 0.0001119200000000, 0.0017695100000000 ] - [ -0.0169674200000000, 0.0000000000000000, 0.0015657100000000 ] - [ -0.0167160100000000, -0.0001119200000000, 0.0017695100000000 ] - [ 0.0233540700000000, 0.0000000000000000, -0.0143783000000000 ] - [ 0.0233748700000000, -0.0002282600000000, -0.0144151800000000 ] - [ 0.0233748700000000, 0.0002282600000000, -0.0144151800000000 ] - [ 0.0231595900000000, 0.0000000000000000, -0.0144386100000000 ] - [ 0.0231448500000000, -0.0003413600000000, -0.0142258600000000 ] - [ 0.0231448500000000, 0.0003413600000000, -0.0142258600000000 ] - [ -0.0237909500000000, -0.0000706600000000, 0.0141853400000000 ] - [ -0.0234533700000000, 0.0000000000000000, 0.0145406200000000 ] - [ -0.0237909500000000, 0.0000706600000000, 0.0141853400000000 ] - [ -0.0235640700000000, 0.0000094500000000, 0.0142705500000000 ] - [ -0.0232802300000000, 0.0000000000000000, 0.0143956500000000 ] - [ -0.0235640700000000, -0.0000094500000000, 0.0142705500000000 ] - [ -0.0352681100000000, 0.0000000000000000, 0.0083342600000000 ] - [ -0.0352181000000000, 0.0001063100000000, 0.0083602300000000 ] - [ -0.0352181000000000, -0.0001063100000000, 0.0083602300000000 ] - [ -0.0353088300000000, 0.0000000000000000, 0.0084159400000000 ] - [ -0.0352631600000000, 0.0000739900000000, 0.0083590000000000 ] - [ -0.0352631600000000, -0.0000739900000000, 0.0083590000000000 ] - [ 0.0346407800000000, -0.0009899900000000, -0.0079348300000000 ] - [ 0.0351060400000000, 0.0000000000000000, -0.0086043600000000 ] - [ 0.0346407800000000, 0.0009899900000000, -0.0079348300000000 ] - [ 0.0355850700000000, 0.0000491800000000, -0.0082918400000000 ] - [ 0.0353031700000000, 0.0000000000000000, -0.0085214000000000 ] - [ 0.0355850700000000, -0.0000491800000000, -0.0082918400000000 ] - [ 0.0168336700000000, 0.0000888500000000, -0.0018653600000000 ] - [ 0.0168679300000000, 0.0000000000000000, -0.0018297300000000 ] - [ 0.0168336700000000, -0.0000888500000000, -0.0018653600000000 ] - [ 0.0167167800000000, 0.0000336000000000, -0.0017964000000000 ] - [ 0.0169454800000000, 0.0000000000000000, -0.0016689500000000 ] - [ 0.0167167800000000, -0.0000336000000000, -0.0017964000000000 ] - [ -0.0547708100000000, 0.0000000000000000, -0.0291713400000000 ] - [ -0.0161311400000000, -0.0005469600000000, 0.0024587200000000 ] - [ -0.0161311400000000, 0.0005469600000000, 0.0024587200000000 ] - [ -0.0168215400000000, 0.0000000000000000, 0.0014954500000000 ] - [ -0.0167712300000000, -0.0001377700000000, 0.0017874100000000 ] - [ -0.0167712300000000, 0.0001377700000000, 0.0017874100000000 ] - [ -0.0271757800000000, 0.0000000000000000, 0.0038907900000000 ] - [ -0.0275831100000000, 0.0000534800000000, 0.0033585400000000 ] - [ -0.0275831100000000, -0.0000534800000000, 0.0033585400000000 ] - [ -0.0271146200000000, 0.0000000000000000, 0.0030396600000000 ] - [ -0.0270901800000000, -0.0001400100000000, 0.0031234800000000 ] - [ -0.0270901800000000, 0.0001400100000000, 0.0031234800000000 ] - [ 0.0271088300000000, 0.0001843600000000, -0.0027630100000000 ] - [ 0.0271168700000000, 0.0000000000000000, -0.0029442300000000 ] - [ 0.0271088300000000, -0.0001843600000000, -0.0027630100000000 ] - [ 0.0260921500000000, 0.0012218400000000, -0.0029224000000000 ] - [ 0.0270212700000000, 0.0000000000000000, -0.0030828400000000 ] - [ 0.0260921500000000, -0.0012218400000000, -0.0029224000000000 ] - [ -0.0064720800000000, 0.0000000000000000, 0.0274910600000000 ] - [ 0.0098336900000000, -0.0003662600000000, 0.0092282500000000 ] - [ 0.0098336900000000, 0.0003662600000000, 0.0092282500000000 ] - [ 0.0108908800000000, 0.0000000000000000, 0.0093842200000000 ] - [ 0.0106412700000000, -0.0001384600000000, 0.0090744800000000 ] - [ 0.0106412700000000, 0.0001384600000000, 0.0090744800000000 ] - [ -0.0103351900000000, 0.0000961800000000, -0.0092870100000000 ] - [ -0.0105371600000000, 0.0000000000000000, -0.0095301800000000 ] - [ -0.0103351900000000, -0.0000961800000000, -0.0092870100000000 ] - [ -0.0106758700000000, 0.0001262900000000, -0.0089690300000000 ] - [ -0.0107601600000000, 0.0000000000000000, -0.0091241400000000 ] - [ -0.0106758700000000, -0.0001262900000000, -0.0089690300000000 ] - [ -0.0351074100000000, 0.0237126200000000, 0.0142066200000000 ] - [ -0.0092341400000000, 0.0000000000000000, 0.0097832200000000 ] - [ -0.0351074100000000, -0.0237126200000000, 0.0142066200000000 ] - [ -0.0060823600000000, 0.0002170300000000, 0.0088697800000000 ] - [ -0.0058795900000000, 0.0000000000000000, 0.0087717700000000 ] - [ -0.0060823600000000, -0.0002170300000000, 0.0088697800000000 ] - [ 0.0055454100000000, 0.0000000000000000, -0.0086935500000000 ] - [ 0.0052321100000000, 0.0005257400000000, -0.0087050400000000 ] - [ 0.0052321100000000, -0.0005257400000000, -0.0087050400000000 ] - [ 0.0058779900000000, 0.0000000000000000, -0.0086664200000000 ] - [ 0.0058466000000000, -0.0000149900000000, -0.0085617000000000 ] - [ 0.0058466000000000, 0.0000149900000000, -0.0085617000000000 ] - [ -0.0268868200000000, 0.0002938700000000, 0.0033282200000000 ] - [ -0.0269442500000000, 0.0000000000000000, 0.0032351300000000 ] - [ -0.0268868200000000, -0.0002938700000000, 0.0033282200000000 ] - [ -0.0267965100000000, 0.0006407300000000, 0.0032157200000000 ] - [ -0.0270512700000000, 0.0000000000000000, 0.0030701100000000 ] - [ -0.0267965100000000, -0.0006407300000000, 0.0032157200000000 ] - [ 0.0270535700000000, 0.0000000000000000, -0.0031239200000000 ] - [ 0.0272122800000000, -0.0001085800000000, -0.0031184900000000 ] - [ 0.0272122800000000, 0.0001085800000000, -0.0031184900000000 ] - [ 0.0271283700000000, 0.0000000000000000, -0.0030882900000000 ] - [ 0.0271377200000000, -0.0001450400000000, -0.0031164000000000 ] - [ 0.0271377200000000, 0.0001450400000000, -0.0031164000000000 ] - [ 0.0105167600000000, 0.0001819900000000, 0.0091787100000000 ] - [ 0.0106919200000000, 0.0000000000000000, 0.0093232600000000 ] - [ 0.0105167600000000, -0.0001819900000000, 0.0091787100000000 ] - [ 0.0105534300000000, 0.0001248200000000, 0.0091034200000000 ] - [ 0.0105901100000000, 0.0000000000000000, 0.0092891800000000 ] - [ 0.0105534300000000, -0.0001248200000000, 0.0091034200000000 ] - [ -0.0076158800000000, 0.0000000000000000, -0.0080016800000000 ] - [ -0.0103649000000000, -0.0000427400000000, -0.0090990500000000 ] - [ -0.0103649000000000, 0.0000427400000000, -0.0090990500000000 ] - [ -0.0113892200000000, 0.0000000000000000, -0.0086828700000000 ] - [ -0.0105199900000000, -0.0001476100000000, -0.0092013800000000 ] - [ -0.0105199900000000, 0.0001476100000000, -0.0092013800000000 ] - [ -0.0059257500000000, 0.0000000000000000, 0.0088318400000000 ] - [ -0.0059182700000000, -0.0002346300000000, 0.0088026300000000 ] - [ -0.0059182700000000, 0.0002346300000000, 0.0088026300000000 ] - [ -0.0058365300000000, 0.0000000000000000, 0.0087360100000000 ] - [ -0.0058082200000000, -0.0000722000000000, 0.0086731600000000 ] - [ -0.0058082200000000, 0.0000722000000000, 0.0086731600000000 ] - [ 0.0050874300000000, 0.0000003600000000, -0.0093240200000000 ] - [ 0.0054457400000000, 0.0000000000000000, -0.0090881700000000 ] - [ 0.0050874300000000, -0.0000003600000000, -0.0093240200000000 ] - [ 0.0061244900000000, 0.0001714200000000, -0.0086731100000000 ] - [ 0.0058253100000000, 0.0000000000000000, -0.0086463900000000 ] - [ 0.0061244900000000, -0.0001714200000000, -0.0086731100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0214380500000000, 0.0000801400000000, -0.0189552800000000 ] - [ 0.0233685400000000, 0.0007061600000000, -0.0143387800000000 ] - [ 0.0253725000000000, -0.0000205700000000, -0.0097411600000000 ] - [ 0.0233665900000000, 0.0000328300000000, -0.0144620200000000 ] - [ 0.0233679500000000, 0.0000510200000000, -0.0143409700000000 ] - [ 0.0234564900000000, -0.0000642000000000, -0.0142188600000000 ] - [ -0.0233668300000000, -0.0003647800000000, 0.0143401700000000 ] - [ -0.0234382600000000, 0.0001720400000000, 0.0143446500000000 ] - [ -0.0233843400000000, 0.0002688000000000, 0.0143377800000000 ] - [ -0.0233666900000000, -0.0000814900000000, 0.0143426600000000 ] - [ -0.0232517000000000, -0.0001327300000000, 0.0141435900000000 ] - [ -0.0235668600000000, -0.0000334600000000, 0.0145336300000000 ] - [ -0.0324539600000000, -0.0009250700000000, 0.0059913500000000 ] - [ -0.0352809200000000, 0.0004812600000000, 0.0084171500000000 ] - [ -0.0381517200000000, -0.0009767700000000, 0.0107625100000000 ] - [ -0.0352369700000000, -0.0000402000000000, 0.0084150300000000 ] - [ -0.0352821900000000, 0.0000101300000000, 0.0084160800000000 ] - [ -0.0353788900000000, -0.0000975400000000, 0.0083569900000000 ] - [ 0.0352808100000000, 0.0001418700000000, -0.0084146000000000 ] - [ 0.0350968700000000, -0.0001933300000000, -0.0083563300000000 ] - [ 0.0355183100000000, -0.0001360500000000, -0.0084164700000000 ] - [ 0.0352823100000000, 0.0004376300000000, -0.0084172400000000 ] - [ 0.0354597700000000, -0.0002956100000000, -0.0088465900000000 ] - [ 0.0351557900000000, -0.0002368000000000, -0.0079221100000000 ] - [ 0.0179314200000000, -0.0921351600000000, -0.0020388200000000 ] - [ 0.0170456700000000, 0.0044613500000000, -0.0016040400000000 ] - [ 0.0165292700000000, 0.0045341400000000, -0.0020543100000000 ] - [ 0.0168183000000000, 0.0000817900000000, -0.0017832900000000 ] - [ 0.0167401400000000, -0.0000457000000000, -0.0018256900000000 ] - [ 0.0168585100000000, 0.0000745200000000, -0.0018324700000000 ] - [ -0.0169975700000000, -0.0001169900000000, 0.0018868700000000 ] - [ -0.0168191700000000, 0.0003965800000000, 0.0017855600000000 ] - [ -0.0165979500000000, -0.0002403600000000, 0.0017747700000000 ] - [ -0.0168513100000000, 0.0000545100000000, 0.0018607400000000 ] - [ -0.0168181200000000, 0.0000719700000000, 0.0017816900000000 ] - [ -0.0167459700000000, -0.0000661400000000, 0.0017980600000000 ] - [ 0.0233666300000000, 0.0001121400000000, -0.0143421400000000 ] - [ 0.0234338300000000, -0.0001178300000000, -0.0141967500000000 ] - [ 0.0233872500000000, -0.0000193600000000, -0.0144813800000000 ] - [ 0.0233687300000000, 0.0000621300000000, -0.0143409000000000 ] - [ 0.0234343500000000, -0.0000771300000000, -0.0143016000000000 ] - [ 0.0233924700000000, 0.0000202300000000, -0.0143793100000000 ] - [ -0.0229300800000000, 0.0008244000000000, 0.0133545000000000 ] - [ -0.0233654800000000, -0.0005276300000000, 0.0143448800000000 ] - [ -0.0238930900000000, 0.0007312000000000, 0.0153269500000000 ] - [ -0.0235591500000000, 0.0000586000000000, 0.0143867200000000 ] - [ -0.0233672200000000, -0.0000895400000000, 0.0143427400000000 ] - [ -0.0232607900000000, -0.0000379400000000, 0.0142927900000000 ] - [ -0.0352802500000000, 0.0000575800000000, 0.0084165400000000 ] - [ -0.0354038500000000, -0.0000382900000000, 0.0084193100000000 ] - [ -0.0352105300000000, 0.0000208100000000, 0.0083539000000000 ] - [ -0.0352829700000000, -0.0000560900000000, 0.0084181500000000 ] - [ -0.0352478300000000, 0.0000436400000000, 0.0080955700000000 ] - [ -0.0353711600000000, 0.0001011500000000, 0.0086820600000000 ] - [ 0.0355172200000000, 0.0000205200000000, -0.0083736600000000 ] - [ 0.0352807600000000, 0.0000379500000000, -0.0084164200000000 ] - [ 0.0350981900000000, -0.0000339400000000, -0.0084036000000000 ] - [ 0.0354537300000000, -0.0000344500000000, -0.0083654000000000 ] - [ 0.0352808500000000, 0.0000504500000000, -0.0084157700000000 ] - [ 0.0351606800000000, -0.0000928700000000, -0.0084066700000000 ] - [ 0.0168281900000000, 0.0001744000000000, -0.0018300900000000 ] - [ 0.0168191100000000, -0.0005211700000000, -0.0017808600000000 ] - [ 0.0167700600000000, 0.0000539500000000, -0.0018297000000000 ] - [ 0.0167723900000000, 0.0000711500000000, -0.0018107600000000 ] - [ 0.0168178800000000, 0.0001323300000000, -0.0017818700000000 ] - [ 0.0168276100000000, -0.0000500200000000, -0.0018471700000000 ] - [ -0.0169364000000000, 0.0063659100000000, 0.0017139900000000 ] - [ -0.0163395600000000, -0.0011164000000000, 0.0024099600000000 ] - [ -0.0172535500000000, -0.0009900300000000, 0.0012575200000000 ] - [ -0.0168167500000000, -0.0001152100000000, 0.0017803400000000 ] - [ -0.0167184000000000, -0.0001140000000000, 0.0017487800000000 ] - [ -0.0168798600000000, 0.0000063000000000, 0.0019107300000000 ] - [ -0.0271413900000000, -0.0009142100000000, 0.0031208900000000 ] - [ -0.0275037200000000, -0.0000606000000000, 0.0040838300000000 ] - [ -0.0266647400000000, 0.0002275100000000, 0.0021998300000000 ] - [ -0.0271392200000000, -0.0000319700000000, 0.0031164100000000 ] - [ -0.0270696300000000, -0.0001126100000000, 0.0031623700000000 ] - [ -0.0270923000000000, 0.0001796500000000, 0.0031259300000000 ] - [ 0.0269949200000000, 0.0000314100000000, -0.0023038500000000 ] - [ 0.0271397600000000, 0.0000804000000000, -0.0031145000000000 ] - [ 0.0271650200000000, -0.0002639500000000, -0.0039802200000000 ] - [ 0.0263936500000000, 0.0005407400000000, -0.0028896700000000 ] - [ 0.0271388900000000, -0.0000801600000000, -0.0031160800000000 ] - [ 0.0277578100000000, 0.0002382000000000, -0.0033966500000000 ] - [ 0.0105564300000000, 0.0093746800000000, 0.0092968800000000 ] - [ 0.0101275600000000, -0.0006226300000000, 0.0094518300000000 ] - [ 0.0109524500000000, -0.0003785400000000, 0.0088299500000000 ] - [ 0.0106002400000000, -0.0000303400000000, 0.0092195300000000 ] - [ 0.0106051500000000, -0.0000459200000000, 0.0090987500000000 ] - [ 0.0104748800000000, 0.0001927900000000, 0.0091848500000000 ] - [ -0.0106378800000000, 0.0002078800000000, -0.0090471700000000 ] - [ -0.0106038100000000, -0.0004184300000000, -0.0092175800000000 ] - [ -0.0104368500000000, -0.0000325800000000, -0.0092384700000000 ] - [ -0.0105499300000000, 0.0000720900000000, -0.0092001500000000 ] - [ -0.0105995500000000, 0.0000763900000000, -0.0092189300000000 ] - [ -0.0105265900000000, -0.0001684000000000, -0.0090822800000000 ] - [ -0.0281624600000000, 0.0352800100000000, 0.0156967700000000 ] - [ -0.0058852500000000, 0.0000091600000000, 0.0087229900000000 ] - [ 0.0153499300000000, 0.0340913500000000, 0.0019422600000000 ] - [ -0.0058221200000000, 0.0001154200000000, 0.0087364700000000 ] - [ -0.0058866100000000, -0.0000367700000000, 0.0087230100000000 ] - [ -0.0060316300000000, -0.0001543700000000, 0.0086562100000000 ] - [ 0.0058841900000000, -0.0010931200000000, -0.0087223300000000 ] - [ 0.0047495600000000, 0.0006388300000000, -0.0082782100000000 ] - [ 0.0071143100000000, 0.0009121300000000, -0.0091223000000000 ] - [ 0.0058876000000000, -0.0000513800000000, -0.0087251900000000 ] - [ 0.0059053400000000, -0.0001231400000000, -0.0086061300000000 ] - [ 0.0059506500000000, 0.0001449800000000, -0.0087881400000000 ] - [ -0.0273041700000000, 0.0000225600000000, 0.0029714700000000 ] - [ -0.0271400700000000, 0.0000922000000000, 0.0031178200000000 ] - [ -0.0268630800000000, -0.0002741500000000, 0.0033133600000000 ] - [ -0.0271072800000000, 0.0002258100000000, 0.0031113800000000 ] - [ -0.0271407900000000, -0.0000503300000000, 0.0031160000000000 ] - [ -0.0270540800000000, -0.0000699600000000, 0.0031773600000000 ] - [ 0.0271415900000000, 0.0002279900000000, -0.0031158700000000 ] - [ 0.0272339100000000, -0.0001507200000000, -0.0025471600000000 ] - [ 0.0269358700000000, 0.0001404600000000, -0.0037368500000000 ] - [ 0.0271392700000000, 0.0000798100000000, -0.0031166100000000 ] - [ 0.0270814000000000, -0.0001838200000000, -0.0031609200000000 ] - [ 0.0270832500000000, 0.0001119900000000, -0.0031248000000000 ] - [ 0.0105266500000000, 0.0001338300000000, 0.0090744200000000 ] - [ 0.0105987900000000, -0.0000875800000000, 0.0092189100000000 ] - [ 0.0105493300000000, -0.0001072900000000, 0.0092101300000000 ] - [ 0.0105369600000000, 0.0001081100000000, 0.0090603900000000 ] - [ 0.0105983500000000, 0.0000842800000000, 0.0092185500000000 ] - [ 0.0105406500000000, -0.0001334700000000, 0.0092231100000000 ] - [ -0.0105938100000000, 0.0001253100000000, -0.0092152300000000 ] - [ -0.0105906400000000, -0.0000351900000000, -0.0090642000000000 ] - [ -0.0104855400000000, 0.0002060100000000, -0.0092200200000000 ] - [ -0.0106075100000000, 0.0002234900000000, -0.0092094200000000 ] - [ -0.0104244700000000, -0.0001173000000000, -0.0091418600000000 ] - [ -0.0106548500000000, 0.0001236900000000, -0.0091405600000000 ] - [ -0.0058886300000000, 0.0002805200000000, 0.0087282100000000 ] - [ -0.0061598300000000, -0.0000746000000000, 0.0088471800000000 ] - [ -0.0056975800000000, 0.0001971400000000, 0.0085446400000000 ] - [ -0.0058869400000000, 0.0000326600000000, 0.0087256100000000 ] - [ -0.0059357600000000, -0.0001944300000000, 0.0087405400000000 ] - [ -0.0059193600000000, 0.0000736400000000, 0.0086519400000000 ] - [ 0.0081716700000000, 0.0000520500000000, -0.0060022600000000 ] - [ 0.0058885200000000, 0.0004680200000000, -0.0087310700000000 ] - [ 0.0037028400000000, -0.0002335800000000, -0.0114000300000000 ] - [ 0.0059880400000000, 0.0002397100000000, -0.0086889000000000 ] - [ 0.0058876500000000, -0.0000678600000000, -0.0087255000000000 ] - [ 0.0058641300000000, -0.0000302400000000, -0.0087022400000000 ]- atom: 25 displacement: [ -0.0019573415478548, 0.0000000000000000, 0.0098065699439224 ] forces: - [ 0.0260412000000000, -0.0026372600000000, -0.0170295700000000 ] - [ 0.0234611300000000, 0.0000000000000000, -0.0146958500000000 ] - [ 0.0260412000000000, 0.0026372600000000, -0.0170295700000000 ] - [ 0.0234271200000000, 0.0001202800000000, -0.0143393700000000 ] - [ 0.0233479000000000, 0.0000000000000000, -0.0143298600000000 ] - [ 0.0234271200000000, -0.0001202800000000, -0.0143393700000000 ] - [ -0.0233008700000000, 0.0000000000000000, 0.0144348300000000 ] - [ -0.0233839600000000, -0.0001199200000000, 0.0142067700000000 ] - [ -0.0233839600000000, 0.0001199200000000, 0.0142067700000000 ] - [ -0.0230624700000000, 0.0000000000000000, 0.0145335100000000 ] - [ -0.0230938300000000, -0.0004036300000000, 0.0139488800000000 ] - [ -0.0230938300000000, 0.0004036300000000, 0.0139488800000000 ] - [ -0.0326578600000000, -0.0046624800000000, 0.0113154200000000 ] - [ -0.0343072200000000, 0.0000000000000000, 0.0088363800000000 ] - [ -0.0326578600000000, 0.0046624800000000, 0.0113154200000000 ] - [ -0.0351276800000000, -0.0001681200000000, 0.0084237300000000 ] - [ -0.0352216200000000, 0.0000000000000000, 0.0083697000000000 ] - [ -0.0351276800000000, 0.0001681200000000, 0.0084237300000000 ] - [ 0.0353070400000000, 0.0000000000000000, -0.0084640800000000 ] - [ 0.0353930600000000, 0.0000262000000000, -0.0084773200000000 ] - [ 0.0353930600000000, -0.0000262000000000, -0.0084773200000000 ] - [ 0.0355176000000000, 0.0000000000000000, -0.0087101200000000 ] - [ 0.0356909100000000, -0.0003156600000000, -0.0089326000000000 ] - [ 0.0356909100000000, 0.0003156600000000, -0.0089326000000000 ] - [ 0.0336803000000000, 0.0000000000000000, -0.0993711800000000 ] - [ 0.0191400300000000, -0.0002330300000000, -0.0020545100000000 ] - [ 0.0191400300000000, 0.0002330300000000, -0.0020545100000000 ] - [ 0.0170780000000000, 0.0000000000000000, -0.0020333700000000 ] - [ 0.0167918700000000, -0.0000751500000000, -0.0017652300000000 ] - [ 0.0167918700000000, 0.0000751500000000, -0.0017652300000000 ] - [ -0.0166160600000000, 0.0001549100000000, 0.0019415100000000 ] - [ -0.0168867100000000, 0.0000000000000000, 0.0020443600000000 ] - [ -0.0166160600000000, -0.0001549100000000, 0.0019415100000000 ] - [ -0.0167268400000000, 0.0001018300000000, 0.0018953200000000 ] - [ -0.0166230000000000, 0.0000000000000000, 0.0015390200000000 ] - [ -0.0167268400000000, -0.0001018300000000, 0.0018953200000000 ] - [ 0.0231631600000000, 0.0000000000000000, -0.0145871300000000 ] - [ 0.0234377700000000, -0.0001414400000000, -0.0145331900000000 ] - [ 0.0234377700000000, 0.0001414400000000, -0.0145331900000000 ] - [ 0.0232913500000000, 0.0000000000000000, -0.0143341200000000 ] - [ 0.0233323500000000, -0.0001328800000000, -0.0143116100000000 ] - [ 0.0233323500000000, 0.0001328800000000, -0.0143116100000000 ] - [ -0.0238830900000000, -0.0005485500000000, 0.0155575000000000 ] - [ -0.0235749500000000, 0.0000000000000000, 0.0144840700000000 ] - [ -0.0238830900000000, 0.0005485500000000, 0.0155575000000000 ] - [ -0.0236942900000000, 0.0000260100000000, 0.0143791200000000 ] - [ -0.0233629700000000, 0.0000000000000000, 0.0143771400000000 ] - [ -0.0236942900000000, -0.0000260100000000, 0.0143791200000000 ] - [ -0.0353063700000000, 0.0000000000000000, 0.0083498700000000 ] - [ -0.0352486800000000, -0.0000604500000000, 0.0082987200000000 ] - [ -0.0352486800000000, 0.0000604500000000, 0.0082987200000000 ] - [ -0.0353697700000000, 0.0000000000000000, 0.0085358900000000 ] - [ -0.0354283800000000, -0.0001379600000000, 0.0085294000000000 ] - [ -0.0354283800000000, 0.0001379600000000, 0.0085294000000000 ] - [ 0.0351294700000000, -0.0002959100000000, -0.0081322200000000 ] - [ 0.0353838800000000, 0.0000000000000000, -0.0084339600000000 ] - [ 0.0351294700000000, 0.0002959100000000, -0.0081322200000000 ] - [ 0.0353655800000000, -0.0001696200000000, -0.0083654500000000 ] - [ 0.0352022300000000, 0.0000000000000000, -0.0085939000000000 ] - [ 0.0353655800000000, 0.0001696200000000, -0.0083654500000000 ] - [ 0.0168358000000000, 0.0000662000000000, -0.0017708100000000 ] - [ 0.0168402500000000, 0.0000000000000000, -0.0011462700000000 ] - [ 0.0168358000000000, -0.0000662000000000, -0.0017708100000000 ] - [ 0.0167419500000000, 0.0000374100000000, -0.0017016600000000 ] - [ 0.0167155800000000, 0.0000000000000000, -0.0014918000000000 ] - [ 0.0167419500000000, -0.0000374100000000, -0.0017016600000000 ] - [ 0.0053479500000000, 0.0000000000000000, 0.0324025500000000 ] - [ -0.0173077900000000, 0.0004147300000000, 0.0023579100000000 ] - [ -0.0173077900000000, -0.0004147300000000, 0.0023579100000000 ] - [ -0.0165636600000000, 0.0000000000000000, 0.0023754100000000 ] - [ -0.0167537400000000, -0.0001573000000000, 0.0019154500000000 ] - [ -0.0167537400000000, 0.0001573000000000, 0.0019154500000000 ] - [ -0.0275727600000000, 0.0000000000000000, 0.0034753200000000 ] - [ -0.0277689900000000, 0.0000100400000000, 0.0048588900000000 ] - [ -0.0277689900000000, -0.0000100400000000, 0.0048588900000000 ] - [ -0.0271249600000000, 0.0000000000000000, 0.0031091700000000 ] - [ -0.0271315300000000, -0.0001684500000000, 0.0031299200000000 ] - [ -0.0271315300000000, 0.0001684500000000, 0.0031299200000000 ] - [ 0.0267230300000000, 0.0006313300000000, -0.0038353300000000 ] - [ 0.0269723500000000, 0.0000000000000000, -0.0030865500000000 ] - [ 0.0267230300000000, -0.0006313300000000, -0.0038353300000000 ] - [ 0.0262880500000000, 0.0007160400000000, -0.0029291900000000 ] - [ 0.0268778700000000, 0.0000000000000000, -0.0030548100000000 ] - [ 0.0262880500000000, -0.0007160400000000, -0.0029291900000000 ] - [ -0.0090854200000000, 0.0000000000000000, 0.0515700500000000 ] - [ 0.0095353400000000, -0.0003687700000000, 0.0088440100000000 ] - [ 0.0095353400000000, 0.0003687700000000, 0.0088440100000000 ] - [ 0.0101863300000000, 0.0000000000000000, 0.0096729800000000 ] - [ 0.0105210300000000, -0.0001062600000000, 0.0091027900000000 ] - [ 0.0105210300000000, 0.0001062600000000, 0.0091027900000000 ] - [ -0.0104362200000000, 0.0000335200000000, -0.0092637800000000 ] - [ -0.0108098700000000, 0.0000000000000000, -0.0093555900000000 ] - [ -0.0104362200000000, -0.0000335200000000, -0.0092637800000000 ] - [ -0.0106911900000000, 0.0001220800000000, -0.0091110400000000 ] - [ -0.0108158000000000, 0.0000000000000000, -0.0088204600000000 ] - [ -0.0106911900000000, -0.0001220800000000, -0.0091110400000000 ] - [ -0.0186580500000000, 0.0133521200000000, 0.0198563600000000 ] - [ -0.0074314600000000, 0.0000000000000000, 0.0089891100000000 ] - [ -0.0186580500000000, -0.0133521200000000, 0.0198563600000000 ] - [ -0.0059579800000000, 0.0001519600000000, 0.0088224600000000 ] - [ -0.0059548700000000, 0.0000000000000000, 0.0087344300000000 ] - [ -0.0059579800000000, -0.0001519600000000, 0.0088224600000000 ] - [ 0.0058710500000000, 0.0000000000000000, -0.0086091600000000 ] - [ 0.0057027900000000, 0.0001512300000000, -0.0083212500000000 ] - [ 0.0057027900000000, -0.0001512300000000, -0.0083212500000000 ] - [ 0.0058049100000000, 0.0000000000000000, -0.0086939300000000 ] - [ 0.0057327500000000, 0.0000475300000000, -0.0084956900000000 ] - [ 0.0057327500000000, -0.0000475300000000, -0.0084956900000000 ] - [ -0.0279519700000000, -0.0007824700000000, 0.0025897800000000 ] - [ -0.0268863800000000, 0.0000000000000000, 0.0032101100000000 ] - [ -0.0279519700000000, 0.0007824700000000, 0.0025897800000000 ] - [ -0.0270155300000000, 0.0003320500000000, 0.0034838200000000 ] - [ -0.0270924600000000, 0.0000000000000000, 0.0030918000000000 ] - [ -0.0270155300000000, -0.0003320500000000, 0.0034838200000000 ] - [ 0.0272573400000000, 0.0000000000000000, -0.0033640600000000 ] - [ 0.0272071800000000, -0.0000760400000000, -0.0036401100000000 ] - [ 0.0272071800000000, 0.0000760400000000, -0.0036401100000000 ] - [ 0.0272166300000000, 0.0000000000000000, -0.0031451200000000 ] - [ 0.0272019600000000, -0.0001530900000000, -0.0031148600000000 ] - [ 0.0272019600000000, 0.0001530900000000, -0.0031148600000000 ] - [ 0.0105369100000000, 0.0001897400000000, 0.0091023900000000 ] - [ 0.0106381700000000, 0.0000000000000000, 0.0091516300000000 ] - [ 0.0105369100000000, -0.0001897400000000, 0.0091023900000000 ] - [ 0.0106183900000000, 0.0001057900000000, 0.0090584800000000 ] - [ 0.0107853900000000, 0.0000000000000000, 0.0089398900000000 ] - [ 0.0106183900000000, -0.0001057900000000, 0.0090584800000000 ] - [ -0.0081220300000000, 0.0000000000000000, -0.0082510100000000 ] - [ -0.0104375700000000, -0.0001901100000000, -0.0092578100000000 ] - [ -0.0104375700000000, 0.0001901100000000, -0.0092578100000000 ] - [ -0.0113142700000000, 0.0000000000000000, -0.0076363900000000 ] - [ -0.0103994900000000, -0.0000610000000000, -0.0090693900000000 ] - [ -0.0103994900000000, 0.0000610000000000, -0.0090693900000000 ] - [ -0.0057236700000000, 0.0000000000000000, 0.0086660800000000 ] - [ -0.0059711200000000, -0.0000667400000000, 0.0084137600000000 ] - [ -0.0059711200000000, 0.0000667400000000, 0.0084137600000000 ] - [ -0.0059525300000000, 0.0000000000000000, 0.0086750300000000 ] - [ -0.0059781900000000, -0.0000809900000000, 0.0086680100000000 ] - [ -0.0059781900000000, 0.0000809900000000, 0.0086680100000000 ] - [ 0.0047134200000000, 0.0005546800000000, -0.0108059000000000 ] - [ 0.0061642800000000, 0.0000000000000000, -0.0089979200000000 ] - [ 0.0047134200000000, -0.0005546800000000, -0.0108059000000000 ] - [ 0.0059824900000000, 0.0002191000000000, -0.0092499000000000 ] - [ 0.0058145700000000, 0.0000000000000000, -0.0087469000000000 ] - [ 0.0059824900000000, -0.0002191000000000, -0.0092499000000000 ]- atom: 25 displacement: [ 0.0019573415478548, 0.0000000000000000, -0.0098065699439224 ] forces: - [ 0.0207789500000000, 0.0027148800000000, -0.0116334100000000 ] - [ 0.0232796400000000, 0.0000000000000000, -0.0139819600000000 ] - [ 0.0207789500000000, -0.0027148800000000, -0.0116334100000000 ] - [ 0.0233974600000000, -0.0000238300000000, -0.0143390900000000 ] - [ 0.0233907700000000, 0.0000000000000000, -0.0143523600000000 ] - [ 0.0233974600000000, 0.0000238300000000, -0.0143390900000000 ] - [ -0.0234354000000000, 0.0000000000000000, 0.0142414000000000 ] - [ -0.0234421200000000, 0.0000257800000000, 0.0144684100000000 ] - [ -0.0234421200000000, -0.0000257800000000, 0.0144684100000000 ] - [ -0.0236755200000000, 0.0000000000000000, 0.0141467900000000 ] - [ -0.0237341200000000, 0.0003079300000000, 0.0147302800000000 ] - [ -0.0237341200000000, -0.0003079300000000, 0.0147302800000000 ] - [ -0.0379525300000000, 0.0047602600000000, 0.0054113100000000 ] - [ -0.0362644700000000, 0.0000000000000000, 0.0079923900000000 ] - [ -0.0379525300000000, -0.0047602600000000, 0.0054113100000000 ] - [ -0.0354881400000000, 0.0002260500000000, 0.0083500400000000 ] - [ -0.0353432300000000, 0.0000000000000000, 0.0084622800000000 ] - [ -0.0354881400000000, -0.0002260500000000, 0.0083500400000000 ] - [ 0.0352546700000000, 0.0000000000000000, -0.0083721100000000 ] - [ 0.0352266000000000, -0.0000845300000000, -0.0082990300000000 ] - [ 0.0352266000000000, 0.0000845300000000, -0.0082990300000000 ] - [ 0.0350470200000000, 0.0000000000000000, -0.0081285000000000 ] - [ 0.0349263700000000, 0.0002566200000000, -0.0078451900000000 ] - [ 0.0349263700000000, -0.0002566200000000, -0.0078451900000000 ] - [ -0.0016010300000000, 0.0000000000000000, 0.0977418200000000 ] - [ 0.0144440700000000, 0.0001056800000000, -0.0015969700000000 ] - [ 0.0144440700000000, -0.0001056800000000, -0.0015969700000000 ] - [ 0.0165574500000000, 0.0000000000000000, -0.0015326700000000 ] - [ 0.0168075000000000, -0.0000459500000000, -0.0018960800000000 ] - [ 0.0168075000000000, 0.0000459500000000, -0.0018960800000000 ] - [ -0.0169827800000000, -0.0000332100000000, 0.0017200500000000 ] - [ -0.0167538000000000, 0.0000000000000000, 0.0015210300000000 ] - [ -0.0169827800000000, 0.0000332100000000, 0.0017200500000000 ] - [ -0.0168721600000000, 0.0000209800000000, 0.0017634200000000 ] - [ -0.0170132000000000, 0.0000000000000000, 0.0020262100000000 ] - [ -0.0168721600000000, -0.0000209800000000, 0.0017634200000000 ] - [ 0.0235787300000000, 0.0000000000000000, -0.0140972300000000 ] - [ 0.0233875400000000, 0.0000439500000000, -0.0141453200000000 ] - [ 0.0233875400000000, -0.0000439500000000, -0.0141453200000000 ] - [ 0.0234493900000000, 0.0000000000000000, -0.0143489400000000 ] - [ 0.0234939300000000, 0.0000344500000000, -0.0143660900000000 ] - [ 0.0234939300000000, -0.0000344500000000, -0.0143660900000000 ] - [ -0.0229477500000000, 0.0006452700000000, 0.0131134000000000 ] - [ -0.0231618500000000, 0.0000000000000000, 0.0141957400000000 ] - [ -0.0229477500000000, -0.0006452700000000, 0.0131134000000000 ] - [ -0.0231371500000000, 0.0000694600000000, 0.0142950500000000 ] - [ -0.0233769200000000, 0.0000000000000000, 0.0143035000000000 ] - [ -0.0231371500000000, -0.0000694600000000, 0.0142950500000000 ] - [ -0.0352587100000000, 0.0000000000000000, 0.0084845700000000 ] - [ -0.0353704400000000, -0.0000012900000000, 0.0084755100000000 ] - [ -0.0353704400000000, 0.0000012900000000, 0.0084755100000000 ] - [ -0.0352015400000000, 0.0000000000000000, 0.0082988500000000 ] - [ -0.0351926700000000, 0.0000805700000000, 0.0082447400000000 ] - [ -0.0351926700000000, -0.0000805700000000, 0.0082447400000000 ] - [ 0.0354904100000000, 0.0003549000000000, -0.0086417200000000 ] - [ 0.0351836100000000, 0.0000000000000000, -0.0084030000000000 ] - [ 0.0354904100000000, -0.0003549000000000, -0.0086417200000000 ] - [ 0.0352550700000000, 0.0002261300000000, -0.0084118000000000 ] - [ 0.0353613800000000, 0.0000000000000000, -0.0082433600000000 ] - [ 0.0352550700000000, -0.0002261300000000, -0.0084118000000000 ] - [ 0.0167634100000000, 0.0000550700000000, -0.0018913000000000 ] - [ 0.0167922200000000, 0.0000000000000000, -0.0024210700000000 ] - [ 0.0167634100000000, -0.0000550700000000, -0.0018913000000000 ] - [ 0.0168547700000000, 0.0000839000000000, -0.0019594600000000 ] - [ 0.0169222700000000, 0.0000000000000000, -0.0020761100000000 ] - [ 0.0168547700000000, -0.0000839000000000, -0.0019594600000000 ] - [ -0.0384323200000000, 0.0000000000000000, -0.0286575000000000 ] - [ -0.0162870800000000, -0.0005362000000000, 0.0012997200000000 ] - [ -0.0162870800000000, 0.0005362000000000, 0.0012997200000000 ] - [ -0.0170674000000000, 0.0000000000000000, 0.0012025400000000 ] - [ -0.0168410300000000, 0.0000330600000000, 0.0017428000000000 ] - [ -0.0168410300000000, -0.0000330600000000, 0.0017428000000000 ] - [ -0.0267016400000000, 0.0000000000000000, 0.0027572500000000 ] - [ -0.0263960100000000, -0.0002991500000000, 0.0014204400000000 ] - [ -0.0263960100000000, 0.0002991500000000, 0.0014204400000000 ] - [ -0.0271508600000000, 0.0000000000000000, 0.0031222700000000 ] - [ -0.0270297900000000, -0.0001244400000000, 0.0031551400000000 ] - [ -0.0270297900000000, 0.0001244400000000, 0.0031551400000000 ] - [ 0.0274334800000000, -0.0003332400000000, -0.0024503500000000 ] - [ 0.0273045600000000, 0.0000000000000000, -0.0031449000000000 ] - [ 0.0274334800000000, 0.0003332400000000, -0.0024503500000000 ] - [ 0.0278770300000000, -0.0004213200000000, -0.0033734500000000 ] - [ 0.0274000600000000, 0.0000000000000000, -0.0031758600000000 ] - [ 0.0278770300000000, 0.0004213200000000, -0.0033734500000000 ] - [ 0.0312361500000000, 0.0000000000000000, -0.0348916000000000 ] - [ 0.0115465200000000, 0.0001221500000000, 0.0094437900000000 ] - [ 0.0115465200000000, -0.0001221500000000, 0.0094437900000000 ] - [ 0.0110024600000000, 0.0000000000000000, 0.0087618500000000 ] - [ 0.0105522900000000, -0.0001333400000000, 0.0091802800000000 ] - [ 0.0105522900000000, 0.0001333400000000, 0.0091802800000000 ] - [ -0.0106368200000000, 0.0002074200000000, -0.0090238800000000 ] - [ -0.0103889700000000, 0.0000000000000000, -0.0090828800000000 ] - [ -0.0106368200000000, -0.0002074200000000, -0.0090238800000000 ] - [ -0.0103831500000000, 0.0001202200000000, -0.0091732400000000 ] - [ -0.0103760400000000, 0.0000000000000000, -0.0096197700000000 ] - [ -0.0103831500000000, -0.0001202200000000, -0.0091732400000000 ] - [ 0.0068213200000000, -0.0130474400000000, -0.0025579700000000 ] - [ -0.0043345200000000, 0.0000000000000000, 0.0084552200000000 ] - [ 0.0068213200000000, 0.0130474400000000, -0.0025579700000000 ] - [ -0.0058953400000000, 0.0001146100000000, 0.0085698200000000 ] - [ -0.0058193400000000, 0.0000000000000000, 0.0087099000000000 ] - [ -0.0058953400000000, -0.0001146100000000, 0.0085698200000000 ] - [ 0.0059026200000000, 0.0000000000000000, -0.0088410000000000 ] - [ 0.0061656600000000, -0.0004349200000000, -0.0090721600000000 ] - [ 0.0061656600000000, 0.0004349200000000, -0.0090721600000000 ] - [ 0.0059720300000000, 0.0000000000000000, -0.0087592800000000 ] - [ 0.0061199700000000, -0.0003160500000000, -0.0088966900000000 ] - [ 0.0061199700000000, 0.0003160500000000, -0.0088966900000000 ] - [ -0.0262076300000000, 0.0010808200000000, 0.0036850800000000 ] - [ -0.0273914000000000, 0.0000000000000000, 0.0030192000000000 ] - [ -0.0262076300000000, -0.0010808200000000, 0.0036850800000000 ] - [ -0.0271415900000000, -0.0000348700000000, 0.0028041300000000 ] - [ -0.0271832800000000, 0.0000000000000000, 0.0031391800000000 ] - [ -0.0271415900000000, 0.0000348700000000, 0.0028041300000000 ] - [ 0.0270206900000000, 0.0000000000000000, -0.0028656200000000 ] - [ 0.0269575800000000, -0.0002118900000000, -0.0026391600000000 ] - [ 0.0269575800000000, 0.0002118900000000, -0.0026391600000000 ] - [ 0.0270612400000000, 0.0000000000000000, -0.0030875200000000 ] - [ 0.0269612800000000, -0.0001405700000000, -0.0031716400000000 ] - [ 0.0269612800000000, 0.0001405700000000, -0.0031716400000000 ] - [ 0.0105357100000000, 0.0000509700000000, 0.0091808100000000 ] - [ 0.0105571000000000, 0.0000000000000000, 0.0092816700000000 ] - [ 0.0105357100000000, -0.0000509700000000, 0.0091808100000000 ] - [ 0.0104554800000000, 0.0001351500000000, 0.0092262000000000 ] - [ 0.0104057900000000, 0.0000000000000000, 0.0095013900000000 ] - [ 0.0104554800000000, -0.0001351500000000, 0.0092262000000000 ] - [ -0.0130706900000000, 0.0000000000000000, -0.0101297800000000 ] - [ -0.0106363500000000, -0.0000524000000000, -0.0090283900000000 ] - [ -0.0106363500000000, 0.0000524000000000, -0.0090283900000000 ] - [ -0.0098826500000000, 0.0000000000000000, -0.0108070200000000 ] - [ -0.0106739000000000, -0.0001801700000000, -0.0092150700000000 ] - [ -0.0106739000000000, 0.0001801700000000, -0.0092150700000000 ] - [ -0.0060519700000000, 0.0000000000000000, 0.0087838500000000 ] - [ -0.0058854700000000, -0.0002060600000000, 0.0089768400000000 ] - [ -0.0058854700000000, 0.0002060600000000, 0.0089768400000000 ] - [ -0.0058221800000000, 0.0000000000000000, 0.0087709000000000 ] - [ -0.0058751800000000, -0.0001879000000000, 0.0087218600000000 ] - [ -0.0058751800000000, 0.0001879000000000, 0.0087218600000000 ] - [ 0.0071369100000000, -0.0002828300000000, -0.0065744500000000 ] - [ 0.0056104100000000, 0.0000000000000000, -0.0084523900000000 ] - [ 0.0071369100000000, 0.0002828300000000, -0.0065744500000000 ] - [ 0.0058737700000000, 0.0000545900000000, -0.0081472600000000 ] - [ 0.0059608900000000, 0.0000000000000000, -0.0087071900000000 ] - [ 0.0058737700000000, -0.0000545900000000, -0.0081472600000000 ]- atom: 73 displacement: [ 0.0099883630002249, 0.0000000000000000, 0.0004822909658475 ] forces: - [ 0.0561896100000000, 0.0251864200000000, -0.0114145600000000 ] - [ 0.0267512000000000, 0.0000000000000000, -0.0136663100000000 ] - [ 0.0561896100000000, -0.0251864200000000, -0.0114145600000000 ] - [ 0.0233792300000000, -0.0000607200000000, -0.0142943700000000 ] - [ 0.0233585500000000, 0.0000000000000000, -0.0143501100000000 ] - [ 0.0233792300000000, 0.0000607200000000, -0.0142943700000000 ] - [ -0.0238495500000000, 0.0000000000000000, 0.0142308300000000 ] - [ -0.0233412500000000, -0.0000657200000000, 0.0143613900000000 ] - [ -0.0233412500000000, 0.0000657200000000, 0.0143613900000000 ] - [ -0.0254353400000000, 0.0000000000000000, 0.0126948300000000 ] - [ -0.0231240200000000, -0.0001978000000000, 0.0143536800000000 ] - [ -0.0231240200000000, 0.0001978000000000, 0.0143536800000000 ] - [ -0.0351209000000000, 0.0022887400000000, 0.0098631300000000 ] - [ -0.0346483700000000, 0.0000000000000000, 0.0084723800000000 ] - [ -0.0351209000000000, -0.0022887400000000, 0.0098631300000000 ] - [ -0.0352804900000000, 0.0000775700000000, 0.0083290000000000 ] - [ -0.0352641300000000, 0.0000000000000000, 0.0083862400000000 ] - [ -0.0352804900000000, -0.0000775700000000, 0.0083290000000000 ] - [ 0.0356271600000000, 0.0000000000000000, -0.0082254100000000 ] - [ 0.0352270200000000, -0.0000721800000000, -0.0083778400000000 ] - [ 0.0352270200000000, 0.0000721800000000, -0.0083778400000000 ] - [ 0.0429419900000000, 0.0000000000000000, -0.0118513800000000 ] - [ 0.0354830500000000, 0.0001935300000000, -0.0092493000000000 ] - [ 0.0354830500000000, -0.0001935300000000, -0.0092493000000000 ] - [ 0.0168359200000000, 0.0000000000000000, -0.0022066900000000 ] - [ 0.0173126000000000, 0.0003148400000000, -0.0023452500000000 ] - [ 0.0173126000000000, -0.0003148400000000, -0.0023452500000000 ] - [ 0.0168007500000000, 0.0000000000000000, -0.0017726200000000 ] - [ 0.0168147400000000, -0.0000730500000000, -0.0018786400000000 ] - [ 0.0168147400000000, 0.0000730500000000, -0.0018786400000000 ] - [ -0.0168232600000000, 0.0000131100000000, 0.0014320600000000 ] - [ -0.0167937300000000, 0.0000000000000000, 0.0016202800000000 ] - [ -0.0168232600000000, -0.0000131100000000, 0.0014320600000000 ] - [ -0.0157937900000000, -0.0006055400000000, 0.0012329500000000 ] - [ -0.0166895600000000, 0.0000000000000000, 0.0015437700000000 ] - [ -0.0157937900000000, 0.0006055400000000, 0.0012329500000000 ] - [ 0.0233553800000000, 0.0000000000000000, -0.0143441900000000 ] - [ 0.0231601300000000, 0.0004862600000000, -0.0144269600000000 ] - [ 0.0231601300000000, -0.0004862600000000, -0.0144269600000000 ] - [ 0.0233906300000000, 0.0000000000000000, -0.0143380200000000 ] - [ 0.0233900800000000, -0.0000400800000000, -0.0143367900000000 ] - [ 0.0233900800000000, 0.0000400800000000, -0.0143367900000000 ] - [ -0.0234998800000000, 0.0000922000000000, 0.0143394400000000 ] - [ -0.0235324200000000, 0.0000000000000000, 0.0142888100000000 ] - [ -0.0234998800000000, -0.0000922000000000, 0.0143394400000000 ] - [ -0.0234724400000000, -0.0000321900000000, 0.0143992300000000 ] - [ -0.0231547900000000, 0.0000000000000000, 0.0140266400000000 ] - [ -0.0234724400000000, 0.0000321900000000, 0.0143992300000000 ] - [ -0.0343122700000000, 0.0000000000000000, 0.0088332700000000 ] - [ -0.0345848900000000, -0.0022574500000000, 0.0095155400000000 ] - [ -0.0345848900000000, 0.0022574500000000, 0.0095155400000000 ] - [ -0.0353388200000000, 0.0000000000000000, 0.0085012400000000 ] - [ -0.0353621400000000, -0.0000363000000000, 0.0083885500000000 ] - [ -0.0353621400000000, 0.0000363000000000, 0.0083885500000000 ] - [ 0.0352990200000000, 0.0000883700000000, -0.0084081400000000 ] - [ 0.0353106600000000, 0.0000000000000000, -0.0084109100000000 ] - [ 0.0352990200000000, -0.0000883700000000, -0.0084081400000000 ] - [ 0.0350886400000000, 0.0001225400000000, -0.0083291900000000 ] - [ 0.0352612000000000, 0.0000000000000000, -0.0081718700000000 ] - [ 0.0350886400000000, -0.0001225400000000, -0.0083291900000000 ] - [ 0.0166422900000000, 0.0002892900000000, -0.0027645200000000 ] - [ 0.0166105200000000, 0.0000000000000000, -0.0015594000000000 ] - [ 0.0166422900000000, -0.0002892900000000, -0.0027645200000000 ] - [ 0.0165135000000000, 0.0000879000000000, -0.0018052500000000 ] - [ 0.0167340400000000, 0.0000000000000000, -0.0017532000000000 ] - [ 0.0165135000000000, -0.0000879000000000, -0.0018052500000000 ] - [ -0.0167387900000000, 0.0000000000000000, 0.0019060400000000 ] - [ -0.0169318600000000, 0.0001183300000000, 0.0019056100000000 ] - [ -0.0169318600000000, -0.0001183300000000, 0.0019056100000000 ] - [ -0.0168101200000000, 0.0000000000000000, 0.0018622800000000 ] - [ -0.0168597000000000, -0.0000614900000000, 0.0019423400000000 ] - [ -0.0168597000000000, 0.0000614900000000, 0.0019423400000000 ] - [ -0.1013155600000000, 0.0000000000000000, -0.0048254000000000 ] - [ -0.0319880300000000, -0.0019818000000000, 0.0025532700000000 ] - [ -0.0319880300000000, 0.0019818000000000, 0.0025532700000000 ] - [ -0.0272311600000000, 0.0000000000000000, 0.0026399600000000 ] - [ -0.0270369100000000, -0.0001466700000000, 0.0030813400000000 ] - [ -0.0270369100000000, 0.0001466700000000, 0.0030813400000000 ] - [ 0.0269748300000000, 0.0000372700000000, -0.0029803700000000 ] - [ 0.0271314800000000, 0.0000000000000000, -0.0031212000000000 ] - [ 0.0269748300000000, -0.0000372700000000, -0.0029803700000000 ] - [ 0.0272202900000000, 0.0000522500000000, -0.0030890800000000 ] - [ 0.0269029000000000, 0.0000000000000000, -0.0031415300000000 ] - [ 0.0272202900000000, -0.0000522500000000, -0.0030890800000000 ] - [ 0.0098921800000000, 0.0000000000000000, 0.0091607500000000 ] - [ 0.0109578700000000, -0.0002540400000000, 0.0088882500000000 ] - [ 0.0109578700000000, 0.0002540400000000, 0.0088882500000000 ] - [ 0.0105708300000000, 0.0000000000000000, 0.0091831900000000 ] - [ 0.0105529900000000, -0.0001099700000000, 0.0091979700000000 ] - [ 0.0105529900000000, 0.0001099700000000, 0.0091979700000000 ] - [ -0.0103882100000000, -0.0000385400000000, -0.0091074200000000 ] - [ -0.0105559400000000, 0.0000000000000000, -0.0092011700000000 ] - [ -0.0103882100000000, 0.0000385400000000, -0.0091074200000000 ] - [ -0.0112542100000000, 0.0001273400000000, -0.0059224800000000 ] - [ -0.0107096800000000, 0.0000000000000000, -0.0089496700000000 ] - [ -0.0112542100000000, -0.0001273400000000, -0.0059224800000000 ] - [ -0.0059138000000000, 0.0001448900000000, 0.0090029000000000 ] - [ -0.0058300800000000, 0.0000000000000000, 0.0091495400000000 ] - [ -0.0059138000000000, -0.0001448900000000, 0.0090029000000000 ] - [ -0.0059659900000000, 0.0000339300000000, 0.0087267600000000 ] - [ -0.0058918900000000, 0.0000000000000000, 0.0087554100000000 ] - [ -0.0059659900000000, -0.0000339300000000, 0.0087267600000000 ] - [ 0.0064640100000000, 0.0000000000000000, -0.0082438500000000 ] - [ 0.0059097900000000, -0.0001176900000000, -0.0085340700000000 ] - [ 0.0059097900000000, 0.0001176900000000, -0.0085340700000000 ] - [ 0.0065402800000000, 0.0000000000000000, -0.0094193500000000 ] - [ 0.0058149200000000, 0.0000238700000000, -0.0084718600000000 ] - [ 0.0058149200000000, -0.0000238700000000, -0.0084718600000000 ] - [ -0.0267966800000000, 0.0003586600000000, 0.0030892100000000 ] - [ -0.0265471200000000, 0.0000000000000000, 0.0036517400000000 ] - [ -0.0267966800000000, -0.0003586600000000, 0.0030892100000000 ] - [ -0.0270744800000000, 0.0001271800000000, 0.0031743500000000 ] - [ -0.0271569800000000, 0.0000000000000000, 0.0030790400000000 ] - [ -0.0270744800000000, -0.0001271800000000, 0.0031743500000000 ] - [ 0.0273133000000000, 0.0000000000000000, -0.0032548900000000 ] - [ 0.0271237700000000, -0.0001087900000000, -0.0031803000000000 ] - [ 0.0271237700000000, 0.0001087900000000, -0.0031803000000000 ] - [ 0.0270234100000000, 0.0000000000000000, -0.0031252400000000 ] - [ 0.0271216900000000, -0.0000130400000000, -0.0031147500000000 ] - [ 0.0271216900000000, 0.0000130400000000, -0.0031147500000000 ] - [ 0.0118298300000000, -0.0006198600000000, 0.0093719400000000 ] - [ 0.0106652800000000, 0.0000000000000000, 0.0093591200000000 ] - [ 0.0118298300000000, 0.0006198600000000, 0.0093719400000000 ] - [ 0.0106544600000000, 0.0001219400000000, 0.0091549800000000 ] - [ 0.0106413000000000, 0.0000000000000000, 0.0091829600000000 ] - [ 0.0106544600000000, -0.0001219400000000, 0.0091549800000000 ] - [ -0.0105641300000000, 0.0000000000000000, -0.0092937800000000 ] - [ -0.0105283900000000, -0.0000762100000000, -0.0091290300000000 ] - [ -0.0105283900000000, 0.0000762100000000, -0.0091290300000000 ] - [ -0.0105449600000000, 0.0000000000000000, -0.0093404100000000 ] - [ -0.0103581600000000, -0.0000610100000000, -0.0090672400000000 ] - [ -0.0103581600000000, 0.0000610100000000, -0.0090672400000000 ] - [ -0.0057538400000000, 0.0000000000000000, 0.0090707200000000 ] - [ -0.0058476700000000, -0.0000860100000000, 0.0087267400000000 ] - [ -0.0058476700000000, 0.0000860100000000, 0.0087267400000000 ] - [ -0.0059441600000000, 0.0000000000000000, 0.0087725100000000 ] - [ -0.0058901800000000, -0.0001440500000000, 0.0086902700000000 ] - [ -0.0058901800000000, 0.0001440500000000, 0.0086902700000000 ] - [ 0.0058681700000000, 0.0001470700000000, -0.0087930000000000 ] - [ 0.0059240200000000, 0.0000000000000000, -0.0088669000000000 ] - [ 0.0058681700000000, -0.0001470700000000, -0.0087930000000000 ] - [ 0.0059757900000000, 0.0001281300000000, -0.0088034100000000 ] - [ 0.0060324200000000, 0.0000000000000000, -0.0087322300000000 ] - [ 0.0059757900000000, -0.0001281300000000, -0.0088034100000000 ]- atom: 73 displacement: [ -0.0099883630002249, 0.0000000000000000, -0.0004822909658475 ] forces: - [ -0.0089613400000000, -0.0243924600000000, -0.0171638400000000 ] - [ 0.0200001100000000, 0.0000000000000000, -0.0150126800000000 ] - [ -0.0089613400000000, 0.0243924600000000, -0.0171638400000000 ] - [ 0.0234457800000000, 0.0001563200000000, -0.0143837200000000 ] - [ 0.0233807700000000, 0.0000000000000000, -0.0143318900000000 ] - [ 0.0234457800000000, -0.0001563200000000, -0.0143837200000000 ] - [ -0.0229084900000000, 0.0000000000000000, 0.0144479600000000 ] - [ -0.0234822600000000, -0.0000323800000000, 0.0143162800000000 ] - [ -0.0234822600000000, 0.0000323800000000, 0.0143162800000000 ] - [ -0.0212804400000000, 0.0000000000000000, 0.0159762600000000 ] - [ -0.0237029800000000, 0.0001015500000000, 0.0143234900000000 ] - [ -0.0237029800000000, -0.0001015500000000, 0.0143234900000000 ] - [ -0.0354756400000000, -0.0021889600000000, 0.0069258700000000 ] - [ -0.0359005800000000, 0.0000000000000000, 0.0083671500000000 ] - [ -0.0354756400000000, 0.0021889600000000, 0.0069258700000000 ] - [ -0.0353412000000000, -0.0000166600000000, 0.0084427800000000 ] - [ -0.0352998100000000, 0.0000000000000000, 0.0084468800000000 ] - [ -0.0353412000000000, 0.0000166600000000, 0.0084427800000000 ] - [ 0.0349464100000000, 0.0000000000000000, -0.0086039000000000 ] - [ 0.0353900000000000, 0.0000122000000000, -0.0083960700000000 ] - [ 0.0353900000000000, -0.0000122000000000, -0.0083960700000000 ] - [ 0.0275542900000000, 0.0000000000000000, -0.0046911900000000 ] - [ 0.0351346000000000, -0.0002501600000000, -0.0075316100000000 ] - [ 0.0351346000000000, 0.0002501600000000, -0.0075316100000000 ] - [ 0.0167916500000000, 0.0000000000000000, -0.0013629700000000 ] - [ 0.0162855400000000, -0.0004349500000000, -0.0013212100000000 ] - [ 0.0162855400000000, 0.0004349500000000, -0.0013212100000000 ] - [ 0.0168356800000000, 0.0000000000000000, -0.0017925600000000 ] - [ 0.0167827000000000, -0.0000477700000000, -0.0017820100000000 ] - [ 0.0167827000000000, 0.0000477700000000, -0.0017820100000000 ] - [ -0.0167703900000000, 0.0001011900000000, 0.0022362200000000 ] - [ -0.0168400500000000, 0.0000000000000000, 0.0019492200000000 ] - [ -0.0167703900000000, -0.0001011900000000, 0.0022362200000000 ] - [ -0.0178087700000000, 0.0007345500000000, 0.0024301100000000 ] - [ -0.0169486400000000, 0.0000000000000000, 0.0020224100000000 ] - [ -0.0178087700000000, -0.0007345500000000, 0.0024301100000000 ] - [ 0.0233728300000000, 0.0000000000000000, -0.0143384400000000 ] - [ 0.0236649000000000, -0.0005900700000000, -0.0142491300000000 ] - [ 0.0236649000000000, 0.0005900700000000, -0.0142491300000000 ] - [ 0.0233490500000000, 0.0000000000000000, -0.0143434000000000 ] - [ 0.0234383900000000, -0.0000572800000000, -0.0143429900000000 ] - [ 0.0234383900000000, 0.0000572800000000, -0.0143429900000000 ] - [ -0.0233299100000000, 0.0000050600000000, 0.0143429500000000 ] - [ -0.0232107100000000, 0.0000000000000000, 0.0143958700000000 ] - [ -0.0233299100000000, -0.0000050600000000, 0.0143429500000000 ] - [ -0.0233560900000000, 0.0001284700000000, 0.0142778100000000 ] - [ -0.0235889600000000, 0.0000000000000000, 0.0146548800000000 ] - [ -0.0233560900000000, -0.0001284700000000, 0.0142778100000000 ] - [ -0.0362935200000000, 0.0000000000000000, 0.0079797000000000 ] - [ -0.0360477200000000, 0.0022308300000000, 0.0072305100000000 ] - [ -0.0360477200000000, -0.0022308300000000, 0.0072305100000000 ] - [ -0.0352307300000000, 0.0000000000000000, 0.0083350300000000 ] - [ -0.0352617000000000, -0.0000226000000000, 0.0083885200000000 ] - [ -0.0352617000000000, 0.0000226000000000, 0.0083885200000000 ] - [ 0.0353235400000000, -0.0000295200000000, -0.0083705400000000 ] - [ 0.0352578100000000, 0.0000000000000000, -0.0084253100000000 ] - [ 0.0353235400000000, 0.0000295200000000, -0.0083705400000000 ] - [ 0.0355280600000000, -0.0000641800000000, -0.0084457900000000 ] - [ 0.0353019400000000, 0.0000000000000000, -0.0086640000000000 ] - [ 0.0355280600000000, 0.0000641800000000, -0.0084457900000000 ] - [ 0.0169576900000000, -0.0001695900000000, -0.0008727500000000 ] - [ 0.0170260800000000, 0.0000000000000000, -0.0020039900000000 ] - [ 0.0169576900000000, 0.0001695900000000, -0.0008727500000000 ] - [ 0.0170828400000000, 0.0000316700000000, -0.0018557500000000 ] - [ 0.0169011100000000, 0.0000000000000000, -0.0018120900000000 ] - [ 0.0170828400000000, -0.0000316700000000, -0.0018557500000000 ] - [ -0.0168985700000000, 0.0000000000000000, 0.0016599400000000 ] - [ -0.0166655900000000, -0.0002384000000000, 0.0017552000000000 ] - [ -0.0166655900000000, 0.0002384000000000, 0.0017552000000000 ] - [ -0.0168264600000000, 0.0000000000000000, 0.0017048900000000 ] - [ -0.0167395800000000, -0.0000586200000000, 0.0017193400000000 ] - [ -0.0167395800000000, 0.0000586200000000, 0.0017193400000000 ] - [ 0.0463440500000000, 0.0000000000000000, 0.0106104800000000 ] - [ -0.0222063900000000, 0.0016834300000000, 0.0037201400000000 ] - [ -0.0222063900000000, -0.0016834300000000, 0.0037201400000000 ] - [ -0.0270505200000000, 0.0000000000000000, 0.0036003800000000 ] - [ -0.0271255300000000, -0.0001479900000000, 0.0032052600000000 ] - [ -0.0271255300000000, 0.0001479900000000, 0.0032052600000000 ] - [ 0.0271884300000000, 0.0002548900000000, -0.0033045200000000 ] - [ 0.0271453800000000, 0.0000000000000000, -0.0031055300000000 ] - [ 0.0271884300000000, -0.0002548900000000, -0.0033045200000000 ] - [ 0.0269431400000000, 0.0002402400000000, -0.0031901500000000 ] - [ 0.0273713900000000, 0.0000000000000000, -0.0030875700000000 ] - [ 0.0269431400000000, -0.0002402400000000, -0.0031901500000000 ] - [ 0.0112830600000000, 0.0000000000000000, 0.0092678300000000 ] - [ 0.0101405500000000, 0.0000364200000000, 0.0093920700000000 ] - [ 0.0101405500000000, -0.0000364200000000, 0.0093920700000000 ] - [ 0.0106233200000000, 0.0000000000000000, 0.0092559400000000 ] - [ 0.0105210200000000, -0.0001280200000000, 0.0090866700000000 ] - [ 0.0105210200000000, 0.0001280200000000, 0.0090866700000000 ] - [ -0.0106922400000000, 0.0002830100000000, -0.0091764900000000 ] - [ -0.0106383100000000, 0.0000000000000000, -0.0092367900000000 ] - [ -0.0106922400000000, -0.0002830100000000, -0.0091764900000000 ] - [ -0.0098219500000000, 0.0001382800000000, -0.0123743900000000 ] - [ -0.0104839400000000, 0.0000000000000000, -0.0094853100000000 ] - [ -0.0098219500000000, -0.0001382800000000, -0.0123743900000000 ] - [ -0.0059267000000000, 0.0001301600000000, 0.0084036000000000 ] - [ -0.0059455800000000, 0.0000000000000000, 0.0083020800000000 ] - [ -0.0059267000000000, -0.0001301600000000, 0.0084036000000000 ] - [ -0.0058875800000000, 0.0002357000000000, 0.0086643500000000 ] - [ -0.0058828500000000, 0.0000000000000000, 0.0086935500000000 ] - [ -0.0058875800000000, -0.0002357000000000, 0.0086643500000000 ] - [ 0.0053289700000000, 0.0000000000000000, -0.0092215400000000 ] - [ 0.0059466300000000, -0.0001532800000000, -0.0088633300000000 ] - [ 0.0059466300000000, 0.0001532800000000, -0.0088633300000000 ] - [ 0.0052306400000000, 0.0000000000000000, -0.0080336100000000 ] - [ 0.0060385900000000, -0.0002939100000000, -0.0089193800000000 ] - [ 0.0060385900000000, 0.0002939100000000, -0.0089193800000000 ] - [ -0.0273635900000000, -0.0000562500000000, 0.0031959900000000 ] - [ -0.0277470300000000, 0.0000000000000000, 0.0025740900000000 ] - [ -0.0273635900000000, 0.0000562500000000, 0.0031959900000000 ] - [ -0.0270875600000000, 0.0001663300000000, 0.0031117200000000 ] - [ -0.0271217700000000, 0.0000000000000000, 0.0031553500000000 ] - [ -0.0270875600000000, -0.0001663300000000, 0.0031117200000000 ] - [ 0.0269672600000000, 0.0000000000000000, -0.0029725900000000 ] - [ 0.0270427100000000, -0.0001864100000000, -0.0031023400000000 ] - [ 0.0270427100000000, 0.0001864100000000, -0.0031023400000000 ] - [ 0.0272552500000000, 0.0000000000000000, -0.0031025000000000 ] - [ 0.0270496700000000, -0.0002834600000000, -0.0031687500000000 ] - [ 0.0270496700000000, 0.0002834600000000, -0.0031687500000000 ] - [ 0.0092320400000000, 0.0008684600000000, 0.0089141900000000 ] - [ 0.0105398700000000, 0.0000000000000000, 0.0090845500000000 ] - [ 0.0092320400000000, -0.0008684600000000, 0.0089141900000000 ] - [ 0.0104194500000000, 0.0001186600000000, 0.0091297400000000 ] - [ 0.0105504300000000, 0.0000000000000000, 0.0092533800000000 ] - [ 0.0104194500000000, -0.0001186600000000, 0.0091297400000000 ] - [ -0.0106276400000000, 0.0000000000000000, -0.0091457200000000 ] - [ -0.0105477000000000, -0.0001657300000000, -0.0091562600000000 ] - [ -0.0105477000000000, 0.0001657300000000, -0.0091562600000000 ] - [ -0.0106455500000000, 0.0000000000000000, -0.0090974600000000 ] - [ -0.0107150500000000, -0.0001797700000000, -0.0092156600000000 ] - [ -0.0107150500000000, 0.0001797700000000, -0.0092156600000000 ] - [ -0.0060210300000000, 0.0000000000000000, 0.0083727200000000 ] - [ -0.0060060300000000, -0.0001855200000000, 0.0086603000000000 ] - [ -0.0060060300000000, 0.0001855200000000, 0.0086603000000000 ] - [ -0.0058284900000000, 0.0000000000000000, 0.0086736400000000 ] - [ -0.0059653600000000, -0.0001237800000000, 0.0087007800000000 ] - [ -0.0059653600000000, 0.0001237800000000, 0.0087007800000000 ] - [ 0.0059854000000000, 0.0001223000000000, -0.0086006300000000 ] - [ 0.0058524300000000, 0.0000000000000000, -0.0085826400000000 ] - [ 0.0059854000000000, -0.0001223000000000, -0.0086006300000000 ] - [ 0.0058803600000000, 0.0001407300000000, -0.0085904500000000 ] - [ 0.0057436000000000, 0.0000000000000000, -0.0087227100000000 ] - [ 0.0058803600000000, -0.0001407300000000, -0.0085904500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0514795500000000, 0.0380124400000000, -0.0122503500000000 ] - [ 0.0233406000000000, -0.0000036100000000, -0.0143483900000000 ] - [ -0.0036163600000000, 0.0369578700000000, -0.0162900900000000 ] - [ 0.0232229500000000, -0.0000310800000000, -0.0143904700000000 ] - [ 0.0233692500000000, -0.0000176500000000, -0.0143416300000000 ] - [ 0.0236034100000000, -0.0001271200000000, -0.0142914000000000 ] - [ -0.0233790200000000, -0.0001167600000000, 0.0143369100000000 ] - [ -0.0234172400000000, -0.0000121900000000, 0.0143199200000000 ] - [ -0.0234117800000000, 0.0000859100000000, 0.0143569700000000 ] - [ -0.0233557100000000, 0.0000347600000000, 0.0143460300000000 ] - [ -0.0234339900000000, -0.0000483500000000, 0.0143292300000000 ] - [ -0.0233945700000000, 0.0000489600000000, 0.0143539500000000 ] - [ -0.0349753600000000, 0.0004408300000000, 0.0089858100000000 ] - [ -0.0352842900000000, 0.0002826700000000, 0.0084199100000000 ] - [ -0.0356447300000000, 0.0003509400000000, 0.0078023400000000 ] - [ -0.0351668600000000, -0.0000257600000000, 0.0084783700000000 ] - [ -0.0352822800000000, 0.0000383600000000, 0.0084162400000000 ] - [ -0.0354530500000000, -0.0000870600000000, 0.0082946000000000 ] - [ 0.0352862400000000, 0.0001308200000000, -0.0084156000000000 ] - [ 0.0352427700000000, -0.0000497500000000, -0.0084257900000000 ] - [ 0.0353737300000000, 0.0000099400000000, -0.0083475000000000 ] - [ 0.0352898100000000, 0.0075394900000000, -0.0083040900000000 ] - [ 0.0351183400000000, -0.0006839000000000, -0.0085548100000000 ] - [ 0.0355027700000000, -0.0006254300000000, -0.0082167600000000 ] - [ 0.0168131500000000, -0.0009181600000000, -0.0017910400000000 ] - [ 0.0169978300000000, 0.0000228200000000, -0.0019520300000000 ] - [ 0.0166006300000000, 0.0001445900000000, -0.0017158500000000 ] - [ 0.0168175700000000, -0.0000317600000000, -0.0017846400000000 ] - [ 0.0168037000000000, -0.0000287700000000, -0.0018073200000000 ] - [ 0.0167941200000000, 0.0000920200000000, -0.0018559900000000 ] - [ -0.0168560800000000, -0.0000601900000000, 0.0023131600000000 ] - [ -0.0168167100000000, 0.0000802400000000, 0.0017825500000000 ] - [ -0.0167382700000000, -0.0001755300000000, 0.0013543700000000 ] - [ -0.0178961800000000, 0.0004533700000000, 0.0021934900000000 ] - [ -0.0168188700000000, -0.0000824700000000, 0.0017825400000000 ] - [ -0.0157064400000000, 0.0003246900000000, 0.0014710400000000 ] - [ 0.0233613800000000, 0.0008285900000000, -0.0143394500000000 ] - [ 0.0233164300000000, -0.0007262300000000, -0.0143034600000000 ] - [ 0.0235008000000000, -0.0006318400000000, -0.0143828700000000 ] - [ 0.0233699600000000, -0.0000185800000000, -0.0143402900000000 ] - [ 0.0234781200000000, -0.0000231800000000, -0.0143241800000000 ] - [ 0.0233551500000000, 0.0000736200000000, -0.0143608600000000 ] - [ -0.0234707000000000, 0.0001103800000000, 0.0143387600000000 ] - [ -0.0233725700000000, -0.0001416300000000, 0.0143419900000000 ] - [ -0.0233616700000000, 0.0000141500000000, 0.0143364300000000 ] - [ -0.0233629900000000, 0.0001312800000000, 0.0143282100000000 ] - [ -0.0233721300000000, -0.0004873100000000, 0.0143429400000000 ] - [ -0.0234707100000000, 0.0000318200000000, 0.0143564100000000 ] - [ -0.0352788900000000, -0.0016975600000000, 0.0084093600000000 ] - [ -0.0357147200000000, 0.0010867700000000, 0.0075805900000000 ] - [ -0.0349182100000000, 0.0011357600000000, 0.0091847200000000 ] - [ -0.0352834700000000, 0.0001663100000000, 0.0084174700000000 ] - [ -0.0352965700000000, -0.0001182500000000, 0.0083482300000000 ] - [ -0.0353285700000000, -0.0000596500000000, 0.0084303300000000 ] - [ 0.0353610100000000, 0.0000471800000000, -0.0083706100000000 ] - [ 0.0352833200000000, -0.0000969900000000, -0.0084170100000000 ] - [ 0.0352603700000000, -0.0000121700000000, -0.0084064000000000 ] - [ 0.0353999400000000, -0.0000858100000000, -0.0083236200000000 ] - [ 0.0352826700000000, 0.0002564600000000, -0.0084166500000000 ] - [ 0.0352184100000000, -0.0001449300000000, -0.0084526900000000 ] - [ 0.0169010600000000, -0.0000656100000000, -0.0008520700000000 ] - [ 0.0168173500000000, 0.0000916400000000, -0.0017839700000000 ] - [ 0.0166980700000000, -0.0001886900000000, -0.0027927800000000 ] - [ 0.0172940700000000, 0.0001366900000000, -0.0019214800000000 ] - [ 0.0168168800000000, -0.0000517800000000, -0.0017850100000000 ] - [ 0.0162998400000000, 0.0000170700000000, -0.0017459300000000 ] - [ -0.0168174200000000, 0.0002264500000000, 0.0017825500000000 ] - [ -0.0168405400000000, -0.0000651300000000, 0.0018906500000000 ] - [ -0.0167570900000000, 0.0000534900000000, 0.0017680200000000 ] - [ -0.0168181800000000, 0.0000784000000000, 0.0017841800000000 ] - [ -0.0168009700000000, -0.0000969300000000, 0.0018249300000000 ] - [ -0.0167968900000000, 0.0000232800000000, 0.0018385300000000 ] - [ -0.0281341800000000, -0.0958715600000000, 0.0028570900000000 ] - [ -0.0252327900000000, 0.0038357600000000, 0.0033256600000000 ] - [ -0.0288857500000000, 0.0040351000000000, 0.0029741400000000 ] - [ -0.0271412600000000, 0.0000176000000000, 0.0031182900000000 ] - [ -0.0270870200000000, -0.0001186000000000, 0.0032114600000000 ] - [ -0.0270784100000000, 0.0001740800000000, 0.0030734400000000 ] - [ 0.0269712900000000, 0.0001371800000000, -0.0030740200000000 ] - [ 0.0271391800000000, -0.0000369600000000, -0.0031145600000000 ] - [ 0.0271931900000000, -0.0001537900000000, -0.0032105400000000 ] - [ 0.0269899700000000, 0.0005457700000000, -0.0031963400000000 ] - [ 0.0271384800000000, 0.0000389600000000, -0.0031172800000000 ] - [ 0.0271715800000000, 0.0002515400000000, -0.0030849300000000 ] - [ 0.0105932600000000, 0.0002067200000000, 0.0092185600000000 ] - [ 0.0100459100000000, -0.0013889100000000, 0.0088998600000000 ] - [ 0.0110537700000000, -0.0011597800000000, 0.0093859300000000 ] - [ 0.0105951900000000, -0.0000041500000000, 0.0092196400000000 ] - [ 0.0105210900000000, -0.0000935500000000, 0.0091580500000000 ] - [ 0.0105527500000000, 0.0001487000000000, 0.0091287400000000 ] - [ -0.0106069700000000, 0.0002380500000000, -0.0092120600000000 ] - [ -0.0105948000000000, 0.0000007400000000, -0.0092189500000000 ] - [ -0.0104684200000000, -0.0000056200000000, -0.0090706600000000 ] - [ -0.0095636000000000, 0.0002162200000000, -0.0129484100000000 ] - [ -0.0105985600000000, 0.0003972600000000, -0.0092198700000000 ] - [ -0.0115369900000000, -0.0000503100000000, -0.0053577500000000 ] - [ -0.0062621700000000, 0.0000435600000000, 0.0091162200000000 ] - [ -0.0058866400000000, 0.0000436100000000, 0.0087226200000000 ] - [ -0.0055928300000000, -0.0002366700000000, 0.0082925400000000 ] - [ -0.0058274900000000, 0.0000911300000000, 0.0087778200000000 ] - [ -0.0058873300000000, 0.0000579300000000, 0.0087249400000000 ] - [ -0.0060232400000000, -0.0001786600000000, 0.0086140500000000 ] - [ 0.0058994000000000, 0.0001557100000000, -0.0087281200000000 ] - [ 0.0058316300000000, -0.0000748700000000, -0.0086998600000000 ] - [ 0.0060205000000000, 0.0001958500000000, -0.0086918600000000 ] - [ 0.0058857100000000, 0.0002470700000000, -0.0087221000000000 ] - [ 0.0059436600000000, -0.0001131500000000, -0.0089722500000000 ] - [ 0.0059145300000000, 0.0001564200000000, -0.0084221300000000 ] - [ -0.0272981000000000, 0.0005484700000000, 0.0033977000000000 ] - [ -0.0271464700000000, 0.0020906700000000, 0.0031194800000000 ] - [ -0.0268568000000000, 0.0002532900000000, 0.0028859600000000 ] - [ -0.0270609200000000, 0.0001364900000000, 0.0031238500000000 ] - [ -0.0271400100000000, 0.0000153500000000, 0.0031152600000000 ] - [ -0.0271027200000000, -0.0001552800000000, 0.0031628500000000 ] - [ 0.0271391600000000, -0.0000430400000000, -0.0031125400000000 ] - [ 0.0271187800000000, -0.0001496300000000, -0.0031080200000000 ] - [ 0.0270456800000000, 0.0001449900000000, -0.0031712400000000 ] - [ 0.0271433900000000, 0.0008647800000000, -0.0031201600000000 ] - [ 0.0272248100000000, 0.0000798800000000, -0.0032332700000000 ] - [ 0.0269474900000000, 0.0003760900000000, -0.0030543900000000 ] - [ 0.0095921800000000, 0.0012434000000000, 0.0085856400000000 ] - [ 0.0106000800000000, 0.0001183600000000, 0.0092199000000000 ] - [ 0.0114583700000000, 0.0009597200000000, 0.0096877200000000 ] - [ 0.0103180600000000, 0.0000505700000000, 0.0091331400000000 ] - [ 0.0105943700000000, 0.0000420100000000, 0.0092191600000000 ] - [ 0.0107576500000000, -0.0001897600000000, 0.0091499500000000 ] - [ -0.0105966900000000, -0.0000551300000000, -0.0092199600000000 ] - [ -0.0106352700000000, -0.0000772600000000, -0.0091440800000000 ] - [ -0.0104344800000000, 0.0001622400000000, -0.0091414700000000 ] - [ -0.0105941600000000, 0.0001009800000000, -0.0092186700000000 ] - [ -0.0105362300000000, -0.0001029900000000, -0.0092740700000000 ] - [ -0.0105420700000000, 0.0001368600000000, -0.0090090800000000 ] - [ -0.0058864200000000, 0.0000222100000000, 0.0087230100000000 ] - [ -0.0058588100000000, -0.0000986600000000, 0.0085761100000000 ] - [ -0.0059952100000000, 0.0001690900000000, 0.0088113100000000 ] - [ -0.0058882200000000, 0.0000270800000000, 0.0087254100000000 ] - [ -0.0060024400000000, -0.0001506900000000, 0.0087032600000000 ] - [ -0.0058577200000000, 0.0001176200000000, 0.0086960200000000 ] - [ 0.0059237500000000, 0.0001886000000000, -0.0086226300000000 ] - [ 0.0058874500000000, -0.0004473800000000, -0.0087216100000000 ] - [ 0.0059275800000000, -0.0000771900000000, -0.0087643200000000 ] - [ 0.0059116800000000, 0.0001626000000000, -0.0086801600000000 ] - [ 0.0058880600000000, 0.0001706500000000, -0.0087273800000000 ] - [ 0.0059403300000000, -0.0001056200000000, -0.0087086400000000 ]- atom: 73 displacement: [ -0.0019573415478548, 0.0000000000000000, 0.0098065699439224 ] forces: - [ 0.0201353800000000, -0.0026507200000000, -0.0080574600000000 ] - [ 0.0229662800000000, 0.0000000000000000, -0.0145542400000000 ] - [ 0.0201353800000000, 0.0026507200000000, -0.0080574600000000 ] - [ 0.0236499600000000, 0.0000764000000000, -0.0143093200000000 ] - [ 0.0233546400000000, 0.0000000000000000, -0.0142136300000000 ] - [ 0.0236499600000000, -0.0000764000000000, -0.0143093200000000 ] - [ -0.0215298500000000, 0.0000000000000000, 0.0163074100000000 ] - [ -0.0233886000000000, -0.0001131700000000, 0.0143353700000000 ] - [ -0.0233886000000000, 0.0001131700000000, 0.0143353700000000 ] - [ -0.0211175000000000, 0.0000000000000000, 0.0148977200000000 ] - [ -0.0235310700000000, 0.0000644100000000, 0.0143838100000000 ] - [ -0.0235310700000000, -0.0000644100000000, 0.0143838100000000 ] - [ -0.0352727100000000, -0.0018231800000000, 0.0071538100000000 ] - [ -0.0357651900000000, 0.0000000000000000, 0.0082465800000000 ] - [ -0.0352727100000000, 0.0018231800000000, 0.0071538100000000 ] - [ -0.0355553100000000, 0.0000603600000000, 0.0084157000000000 ] - [ -0.0351702000000000, 0.0000000000000000, 0.0084296000000000 ] - [ -0.0355553100000000, -0.0000603600000000, 0.0084157000000000 ] - [ 0.0348695200000000, 0.0000000000000000, -0.0080890300000000 ] - [ 0.0354612100000000, 0.0001072400000000, -0.0083486300000000 ] - [ 0.0354612100000000, -0.0001072400000000, -0.0083486300000000 ] - [ 0.0245924700000000, 0.0000000000000000, 0.0560631600000000 ] - [ 0.0350137500000000, 0.0000110400000000, -0.0083268500000000 ] - [ 0.0350137500000000, -0.0000110400000000, -0.0083268500000000 ] - [ 0.0160376800000000, 0.0000000000000000, -0.0014938300000000 ] - [ 0.0164009000000000, -0.0010653200000000, -0.0000518700000000 ] - [ 0.0164009000000000, 0.0010653200000000, -0.0000518700000000 ] - [ 0.0168950700000000, 0.0000000000000000, -0.0017766600000000 ] - [ 0.0168178400000000, -0.0000768600000000, -0.0018288800000000 ] - [ 0.0168178400000000, 0.0000768600000000, -0.0018288800000000 ] - [ -0.0171428600000000, 0.0009157900000000, 0.0011349500000000 ] - [ -0.0169933500000000, 0.0000000000000000, 0.0018122800000000 ] - [ -0.0171428600000000, -0.0009157900000000, 0.0011349500000000 ] - [ -0.0172195200000000, 0.0004390500000000, 0.0021242200000000 ] - [ -0.0168748400000000, 0.0000000000000000, 0.0018866100000000 ] - [ -0.0172195200000000, -0.0004390500000000, 0.0021242200000000 ] - [ 0.0234120700000000, 0.0000000000000000, -0.0139069200000000 ] - [ 0.0233979200000000, -0.0002627900000000, -0.0141085000000000 ] - [ 0.0233979200000000, 0.0002627900000000, -0.0141085000000000 ] - [ 0.0233878800000000, 0.0000000000000000, -0.0142754700000000 ] - [ 0.0234061000000000, -0.0000373300000000, -0.0143774300000000 ] - [ 0.0234061000000000, 0.0000373300000000, -0.0143774300000000 ] - [ -0.0233890400000000, 0.0000556800000000, 0.0141945600000000 ] - [ -0.0234427000000000, 0.0000000000000000, 0.0140014600000000 ] - [ -0.0233890400000000, -0.0000556800000000, 0.0141945600000000 ] - [ -0.0233523300000000, 0.0000111700000000, 0.0144289400000000 ] - [ -0.0236339600000000, 0.0000000000000000, 0.0145775200000000 ] - [ -0.0233523300000000, -0.0000111700000000, 0.0144289400000000 ] - [ -0.0352203400000000, 0.0000000000000000, 0.0084535600000000 ] - [ -0.0351007700000000, 0.0001811700000000, 0.0081544900000000 ] - [ -0.0351007700000000, -0.0001811700000000, 0.0081544900000000 ] - [ -0.0353512000000000, 0.0000000000000000, 0.0081647300000000 ] - [ -0.0353515700000000, -0.0000120300000000, 0.0083257500000000 ] - [ -0.0353515700000000, 0.0000120300000000, 0.0083257500000000 ] - [ 0.0352572500000000, 0.0000133200000000, -0.0084198100000000 ] - [ 0.0353054600000000, 0.0000000000000000, -0.0084275400000000 ] - [ 0.0352572500000000, -0.0000133200000000, -0.0084198100000000 ] - [ 0.0353217800000000, 0.0000110200000000, -0.0084613900000000 ] - [ 0.0355541900000000, 0.0000000000000000, -0.0088937500000000 ] - [ 0.0353217800000000, -0.0000110200000000, -0.0084613900000000 ] - [ 0.0166659600000000, 0.0001845000000000, -0.0022368300000000 ] - [ 0.0167354000000000, 0.0000000000000000, -0.0017576000000000 ] - [ 0.0166659600000000, -0.0001845000000000, -0.0022368300000000 ] - [ 0.0167728100000000, 0.0000888800000000, -0.0015051800000000 ] - [ 0.0168808000000000, 0.0000000000000000, -0.0018037700000000 ] - [ 0.0167728100000000, -0.0000888800000000, -0.0015051800000000 ] - [ -0.0168102300000000, 0.0000000000000000, 0.0015148600000000 ] - [ -0.0167660400000000, 0.0004935500000000, 0.0013138000000000 ] - [ -0.0167660400000000, -0.0004935500000000, 0.0013138000000000 ] - [ -0.0168434900000000, 0.0000000000000000, 0.0017328400000000 ] - [ -0.0168121600000000, -0.0000769200000000, 0.0018313200000000 ] - [ -0.0168121600000000, 0.0000769200000000, 0.0018313200000000 ] - [ -0.0162058200000000, 0.0000000000000000, -0.0785544500000000 ] - [ -0.0266868800000000, 0.0000370400000000, 0.0028339200000000 ] - [ -0.0266868800000000, -0.0000370400000000, 0.0028339200000000 ] - [ -0.0275875400000000, 0.0000000000000000, 0.0029452400000000 ] - [ -0.0271421800000000, -0.0002151000000000, 0.0029582700000000 ] - [ -0.0271421800000000, 0.0002151000000000, 0.0029582700000000 ] - [ 0.0272725500000000, 0.0002374000000000, -0.0032990300000000 ] - [ 0.0271310700000000, 0.0000000000000000, -0.0030436900000000 ] - [ 0.0272725500000000, -0.0002374000000000, -0.0032990300000000 ] - [ 0.0271044000000000, 0.0001080700000000, -0.0031556100000000 ] - [ 0.0271586700000000, 0.0000000000000000, -0.0031103800000000 ] - [ 0.0271044000000000, -0.0001080700000000, -0.0031556100000000 ] - [ 0.0111671900000000, 0.0000000000000000, 0.0094841800000000 ] - [ 0.0096525000000000, 0.0000036800000000, 0.0095446300000000 ] - [ 0.0096525000000000, -0.0000036800000000, 0.0095446300000000 ] - [ 0.0105663600000000, 0.0000000000000000, 0.0093700800000000 ] - [ 0.0104855600000000, -0.0000802700000000, 0.0091953200000000 ] - [ 0.0104855600000000, 0.0000802700000000, 0.0091953200000000 ] - [ -0.0105329100000000, -0.0001260200000000, -0.0089025000000000 ] - [ -0.0106266200000000, 0.0000000000000000, -0.0092079400000000 ] - [ -0.0105329100000000, 0.0001260200000000, -0.0089025000000000 ] - [ -0.0103473900000000, 0.0001580500000000, -0.0096881500000000 ] - [ -0.0104210500000000, 0.0000000000000000, -0.0092280200000000 ] - [ -0.0103473900000000, -0.0001580500000000, -0.0096881500000000 ] - [ -0.0027833200000000, 0.0038739100000000, 0.0089313400000000 ] - [ -0.0054831000000000, 0.0000000000000000, 0.0085182500000000 ] - [ -0.0027833200000000, -0.0038739100000000, 0.0089313400000000 ] - [ -0.0059611100000000, 0.0001405300000000, 0.0087837000000000 ] - [ -0.0058891600000000, 0.0000000000000000, 0.0087827600000000 ] - [ -0.0059611100000000, -0.0001405300000000, 0.0087837000000000 ] - [ 0.0051055200000000, 0.0000000000000000, -0.0072881000000000 ] - [ 0.0061499700000000, -0.0001621600000000, -0.0087070700000000 ] - [ 0.0061499700000000, 0.0001621600000000, -0.0087070700000000 ] - [ 0.0059998800000000, 0.0000000000000000, -0.0083302700000000 ] - [ 0.0060812800000000, -0.0001460600000000, -0.0087495200000000 ] - [ 0.0060812800000000, 0.0001460600000000, -0.0087495200000000 ] - [ -0.0271767400000000, -0.0001463400000000, 0.0029069400000000 ] - [ -0.0267409200000000, 0.0000000000000000, 0.0033699900000000 ] - [ -0.0271767400000000, 0.0001463400000000, 0.0029069400000000 ] - [ -0.0270475600000000, 0.0001725400000000, 0.0030640900000000 ] - [ -0.0271824100000000, 0.0000000000000000, 0.0033160300000000 ] - [ -0.0270475600000000, -0.0001725400000000, 0.0030640900000000 ] - [ 0.0269460300000000, 0.0000000000000000, -0.0026697900000000 ] - [ 0.0270342100000000, -0.0001225300000000, -0.0031077900000000 ] - [ 0.0270342100000000, 0.0001225300000000, -0.0031077900000000 ] - [ 0.0271449500000000, 0.0000000000000000, -0.0030143800000000 ] - [ 0.0271224500000000, -0.0002639800000000, -0.0035246800000000 ] - [ 0.0271224500000000, 0.0002639800000000, -0.0035246800000000 ] - [ 0.0103191500000000, -0.0003550900000000, 0.0097080900000000 ] - [ 0.0108309400000000, 0.0000000000000000, 0.0093563100000000 ] - [ 0.0103191500000000, 0.0003550900000000, 0.0097080900000000 ] - [ 0.0109758300000000, -0.0000726500000000, 0.0087251600000000 ] - [ 0.0106194000000000, 0.0000000000000000, 0.0092751200000000 ] - [ 0.0109758300000000, 0.0000726500000000, 0.0087251600000000 ] - [ -0.0104993400000000, 0.0000000000000000, -0.0091656400000000 ] - [ -0.0105425600000000, -0.0002738100000000, -0.0091707600000000 ] - [ -0.0105425600000000, 0.0002738100000000, -0.0091707600000000 ] - [ -0.0107098500000000, 0.0000000000000000, -0.0091355300000000 ] - [ -0.0106571400000000, -0.0002190100000000, -0.0091216400000000 ] - [ -0.0106571400000000, 0.0002190100000000, -0.0091216400000000 ] - [ -0.0060840000000000, 0.0000000000000000, 0.0088244500000000 ] - [ -0.0060448500000000, -0.0000454100000000, 0.0088556700000000 ] - [ -0.0060448500000000, 0.0000454100000000, 0.0088556700000000 ] - [ -0.0058919100000000, 0.0000000000000000, 0.0086588800000000 ] - [ -0.0059124900000000, -0.0001775200000000, 0.0087723400000000 ] - [ -0.0059124900000000, 0.0001775200000000, 0.0087723400000000 ] - [ 0.0058822000000000, 0.0001581900000000, -0.0085760400000000 ] - [ 0.0062611600000000, 0.0000000000000000, -0.0081481200000000 ] - [ 0.0058822000000000, -0.0001581900000000, -0.0085760400000000 ] - [ 0.0059330000000000, 0.0001443300000000, -0.0086609900000000 ] - [ 0.0059582000000000, 0.0000000000000000, -0.0086613600000000 ] - [ 0.0059330000000000, -0.0001443300000000, -0.0086609900000000 ]- atom: 73 displacement: [ 0.0019573415478548, 0.0000000000000000, -0.0098065699439224 ] forces: - [ 0.0264961300000000, 0.0026061000000000, -0.0206692100000000 ] - [ 0.0237854400000000, 0.0000000000000000, -0.0141212200000000 ] - [ 0.0264961300000000, -0.0026061000000000, -0.0206692100000000 ] - [ 0.0231771500000000, 0.0000203500000000, -0.0143669400000000 ] - [ 0.0233855200000000, 0.0000000000000000, -0.0144666700000000 ] - [ 0.0231771500000000, -0.0000203500000000, -0.0143669400000000 ] - [ -0.0251562700000000, 0.0000000000000000, 0.0124375000000000 ] - [ -0.0234357800000000, 0.0000169000000000, 0.0143446300000000 ] - [ -0.0234357800000000, -0.0000169000000000, 0.0143446300000000 ] - [ -0.0256786100000000, 0.0000000000000000, 0.0137056000000000 ] - [ -0.0232955700000000, -0.0001638800000000, 0.0142969700000000 ] - [ -0.0232955700000000, 0.0001638800000000, 0.0142969700000000 ] - [ -0.0353323300000000, 0.0018576600000000, 0.0096071400000000 ] - [ -0.0347995400000000, 0.0000000000000000, 0.0085862500000000 ] - [ -0.0353323300000000, -0.0018576600000000, 0.0096071400000000 ] - [ -0.0350669800000000, -0.0000043000000000, 0.0083644800000000 ] - [ -0.0353926400000000, 0.0000000000000000, 0.0084054900000000 ] - [ -0.0350669800000000, 0.0000043000000000, 0.0083644800000000 ] - [ 0.0356905200000000, 0.0000000000000000, -0.0087492600000000 ] - [ 0.0351614300000000, -0.0001629000000000, -0.0084253500000000 ] - [ 0.0351614300000000, 0.0001629000000000, -0.0084253500000000 ] - [ 0.0462043200000000, 0.0000000000000000, -0.0754665000000000 ] - [ 0.0356058800000000, -0.0000758300000000, -0.0084586100000000 ] - [ 0.0356058800000000, 0.0000758300000000, -0.0084586100000000 ] - [ 0.0176023300000000, 0.0000000000000000, -0.0020704200000000 ] - [ 0.0171976600000000, 0.0009453900000000, -0.0036020300000000 ] - [ 0.0171976600000000, -0.0009453900000000, -0.0036020300000000 ] - [ 0.0167388500000000, 0.0000000000000000, -0.0017896600000000 ] - [ 0.0167810000000000, -0.0000452500000000, -0.0018297600000000 ] - [ 0.0167810000000000, 0.0000452500000000, -0.0018297600000000 ] - [ -0.0164717700000000, -0.0007635200000000, 0.0025137800000000 ] - [ -0.0166492600000000, 0.0000000000000000, 0.0017576800000000 ] - [ -0.0164717700000000, 0.0007635200000000, 0.0025137800000000 ] - [ -0.0163689900000000, -0.0003257300000000, 0.0015314100000000 ] - [ -0.0167568000000000, 0.0000000000000000, 0.0016829500000000 ] - [ -0.0163689900000000, 0.0003257300000000, 0.0015314100000000 ] - [ 0.0233323400000000, 0.0000000000000000, -0.0147741200000000 ] - [ 0.0234295600000000, 0.0001695300000000, -0.0145711100000000 ] - [ 0.0234295600000000, -0.0001695300000000, -0.0145711100000000 ] - [ 0.0233551900000000, 0.0000000000000000, -0.0144056800000000 ] - [ 0.0234211300000000, -0.0000599600000000, -0.0143016700000000 ] - [ 0.0234211300000000, 0.0000599600000000, -0.0143016700000000 ] - [ -0.0234370000000000, 0.0000400900000000, 0.0144840700000000 ] - [ -0.0232965800000000, 0.0000000000000000, 0.0146820900000000 ] - [ -0.0234370000000000, -0.0000400900000000, 0.0144840700000000 ] - [ -0.0234671200000000, 0.0000848600000000, 0.0142490900000000 ] - [ -0.0231001700000000, 0.0000000000000000, 0.0140995400000000 ] - [ -0.0234671200000000, -0.0000848600000000, 0.0142490900000000 ] - [ -0.0353331000000000, 0.0000000000000000, 0.0083792000000000 ] - [ -0.0355213000000000, -0.0002523300000000, 0.0086315300000000 ] - [ -0.0355213000000000, 0.0002523300000000, 0.0086315300000000 ] - [ -0.0352170200000000, 0.0000000000000000, 0.0086671300000000 ] - [ -0.0352695500000000, -0.0000470300000000, 0.0084498700000000 ] - [ -0.0352695500000000, 0.0000470300000000, 0.0084498700000000 ] - [ 0.0353631100000000, 0.0000467300000000, -0.0083581900000000 ] - [ 0.0352599600000000, 0.0000000000000000, -0.0084075300000000 ] - [ 0.0353631100000000, -0.0000467300000000, -0.0083581900000000 ] - [ 0.0352980900000000, 0.0000501200000000, -0.0083130800000000 ] - [ 0.0350139600000000, 0.0000000000000000, -0.0079402100000000 ] - [ 0.0352980900000000, -0.0000501200000000, -0.0083130800000000 ] - [ 0.0169210800000000, -0.0000624700000000, -0.0014370000000000 ] - [ 0.0168973100000000, 0.0000000000000000, -0.0018130200000000 ] - [ 0.0169210800000000, 0.0000624700000000, -0.0014370000000000 ] - [ 0.0168303500000000, 0.0000336100000000, -0.0021467500000000 ] - [ 0.0167564900000000, 0.0000000000000000, -0.0017620500000000 ] - [ 0.0168303500000000, -0.0000336100000000, -0.0021467500000000 ] - [ -0.0168234600000000, 0.0000000000000000, 0.0020568200000000 ] - [ -0.0168276200000000, -0.0006136200000000, 0.0023521800000000 ] - [ -0.0168276200000000, 0.0006136200000000, 0.0023521800000000 ] - [ -0.0167897700000000, 0.0000000000000000, 0.0018313000000000 ] - [ -0.0167843100000000, -0.0000427800000000, 0.0018281300000000 ] - [ -0.0167843100000000, 0.0000427800000000, 0.0018281300000000 ] - [ -0.0379965500000000, 0.0000000000000000, 0.0876342900000000 ] - [ -0.0274905800000000, -0.0003386000000000, 0.0034468300000000 ] - [ -0.0274905800000000, 0.0003386000000000, 0.0034468300000000 ] - [ -0.0266983400000000, 0.0000000000000000, 0.0032944900000000 ] - [ -0.0270200500000000, -0.0000797000000000, 0.0033274400000000 ] - [ -0.0270200500000000, 0.0000797000000000, 0.0033274400000000 ] - [ 0.0268959200000000, 0.0000570300000000, -0.0029988700000000 ] - [ 0.0271505500000000, 0.0000000000000000, -0.0031875600000000 ] - [ 0.0268959200000000, -0.0000570300000000, -0.0029988700000000 ] - [ 0.0270579200000000, 0.0001807700000000, -0.0031348500000000 ] - [ 0.0271203400000000, 0.0000000000000000, -0.0031200900000000 ] - [ 0.0270579200000000, -0.0001807700000000, -0.0031348500000000 ] - [ 0.0100254100000000, 0.0000000000000000, 0.0089527600000000 ] - [ 0.0114068800000000, -0.0002394400000000, 0.0087447000000000 ] - [ 0.0114068800000000, 0.0002394400000000, 0.0087447000000000 ] - [ 0.0106280000000000, 0.0000000000000000, 0.0090659300000000 ] - [ 0.0105927300000000, -0.0001590500000000, 0.0090857300000000 ] - [ 0.0105927300000000, 0.0001590500000000, 0.0090857300000000 ] - [ -0.0105374200000000, 0.0003550700000000, -0.0093845600000000 ] - [ -0.0105663000000000, 0.0000000000000000, -0.0092335600000000 ] - [ -0.0105374200000000, -0.0003550700000000, -0.0093845600000000 ] - [ -0.0107300600000000, 0.0000949600000000, -0.0086324600000000 ] - [ -0.0107726100000000, 0.0000000000000000, -0.0092102900000000 ] - [ -0.0107300600000000, -0.0000949600000000, -0.0086324600000000 ] - [ -0.0090479600000000, -0.0035960000000000, 0.0084966700000000 ] - [ -0.0062946500000000, 0.0000000000000000, 0.0089304400000000 ] - [ -0.0090479600000000, 0.0035960000000000, 0.0084966700000000 ] - [ -0.0058968900000000, 0.0001271300000000, 0.0086064300000000 ] - [ -0.0058828000000000, 0.0000000000000000, 0.0086614900000000 ] - [ -0.0058968900000000, -0.0001271300000000, 0.0086064300000000 ] - [ 0.0066418200000000, 0.0000000000000000, -0.0101327700000000 ] - [ 0.0057104100000000, -0.0001079900000000, -0.0086870200000000 ] - [ 0.0057104100000000, 0.0001079900000000, -0.0086870200000000 ] - [ 0.0057960700000000, 0.0000000000000000, -0.0091924400000000 ] - [ 0.0057713900000000, -0.0001226600000000, -0.0086470700000000 ] - [ 0.0057713900000000, 0.0001226600000000, -0.0086470700000000 ] - [ -0.0269862900000000, 0.0004450400000000, 0.0033792700000000 ] - [ -0.0275404100000000, 0.0000000000000000, 0.0028610600000000 ] - [ -0.0269862900000000, -0.0004450400000000, 0.0033792700000000 ] - [ -0.0271156500000000, 0.0001225400000000, 0.0032224100000000 ] - [ -0.0270979100000000, 0.0000000000000000, 0.0029134600000000 ] - [ -0.0271156500000000, -0.0001225400000000, 0.0032224100000000 ] - [ 0.0273307500000000, 0.0000000000000000, -0.0035582600000000 ] - [ 0.0271285300000000, -0.0001701800000000, -0.0031762700000000 ] - [ 0.0271285300000000, 0.0001701800000000, -0.0031762700000000 ] - [ 0.0271308500000000, 0.0000000000000000, -0.0032131100000000 ] - [ 0.0270450300000000, -0.0000326100000000, -0.0027585300000000 ] - [ 0.0270450300000000, 0.0000326100000000, -0.0027585300000000 ] - [ 0.0107757300000000, 0.0005868800000000, 0.0085653400000000 ] - [ 0.0103577800000000, 0.0000000000000000, 0.0090788000000000 ] - [ 0.0107757300000000, -0.0005868800000000, 0.0085653400000000 ] - [ 0.0101034600000000, 0.0003111000000000, 0.0095477500000000 ] - [ 0.0105752100000000, 0.0000000000000000, 0.0091611200000000 ] - [ 0.0101034600000000, -0.0003111000000000, 0.0095477500000000 ] - [ -0.0106922400000000, 0.0000000000000000, -0.0092755500000000 ] - [ -0.0105364700000000, 0.0000327100000000, -0.0091137600000000 ] - [ -0.0105364700000000, -0.0000327100000000, -0.0091137600000000 ] - [ -0.0104833100000000, 0.0000000000000000, -0.0093026900000000 ] - [ -0.0104170700000000, -0.0000214000000000, -0.0091645500000000 ] - [ -0.0104170700000000, 0.0000214000000000, -0.0091645500000000 ] - [ -0.0056919300000000, 0.0000000000000000, 0.0086303400000000 ] - [ -0.0058147300000000, -0.0002181300000000, 0.0085430300000000 ] - [ -0.0058147300000000, 0.0002181300000000, 0.0085430300000000 ] - [ -0.0058840000000000, 0.0000000000000000, 0.0087878400000000 ] - [ -0.0059449800000000, -0.0000932000000000, 0.0086190800000000 ] - [ -0.0059449800000000, 0.0000932000000000, 0.0086190800000000 ] - [ 0.0059717300000000, 0.0001097100000000, -0.0088195600000000 ] - [ 0.0055171100000000, 0.0000000000000000, -0.0093099200000000 ] - [ 0.0059717300000000, -0.0001097100000000, -0.0088195600000000 ] - [ 0.0059175300000000, 0.0001258900000000, -0.0087271700000000 ] - [ 0.0058114200000000, 0.0000000000000000, -0.0087882200000000 ] - [ 0.0059175300000000, -0.0001258900000000, -0.0087271700000000 ]- atom: 85 displacement: [ 0.0099883630002249, 0.0000000000000000, 0.0004822909658475 ] forces: - [ 0.0244406600000000, -0.0034377200000000, -0.0131433000000000 ] - [ 0.0240585400000000, 0.0000000000000000, -0.0144877800000000 ] - [ 0.0244406600000000, 0.0034377200000000, -0.0131433000000000 ] - [ 0.0235316600000000, -0.0000197200000000, -0.0143028800000000 ] - [ 0.0234280600000000, 0.0000000000000000, -0.0143634600000000 ] - [ 0.0235316600000000, 0.0000197200000000, -0.0143028800000000 ] - [ -0.0234985000000000, 0.0000000000000000, 0.0143992300000000 ] - [ -0.0233650100000000, -0.0000871900000000, 0.0143897700000000 ] - [ -0.0233650100000000, 0.0000871900000000, 0.0143897700000000 ] - [ -0.0229208900000000, 0.0000000000000000, 0.0142221800000000 ] - [ -0.0229034800000000, -0.0005556100000000, 0.0143109800000000 ] - [ -0.0229034800000000, 0.0005556100000000, 0.0143109800000000 ] - [ -0.0097706400000000, -0.0208451800000000, 0.0191854400000000 ] - [ -0.0332231300000000, 0.0000000000000000, 0.0102883300000000 ] - [ -0.0097706400000000, 0.0208451800000000, 0.0191854400000000 ] - [ -0.0353191300000000, 0.0000052700000000, 0.0084121800000000 ] - [ -0.0353064100000000, 0.0000000000000000, 0.0084495300000000 ] - [ -0.0353191300000000, -0.0000052700000000, 0.0084121800000000 ] - [ 0.0353112900000000, 0.0000000000000000, -0.0083087300000000 ] - [ 0.0352382600000000, -0.0001161400000000, -0.0083631900000000 ] - [ 0.0352382600000000, 0.0001161400000000, -0.0083631900000000 ] - [ 0.0354331200000000, 0.0000000000000000, -0.0085490000000000 ] - [ 0.0353613700000000, 0.0000078800000000, -0.0088971800000000 ] - [ 0.0353613700000000, -0.0000078800000000, -0.0088971800000000 ] - [ 0.0337427900000000, 0.0000000000000000, -0.0167175700000000 ] - [ 0.0175381100000000, 0.0003367200000000, -0.0027237900000000 ] - [ 0.0175381100000000, -0.0003367200000000, -0.0027237900000000 ] - [ 0.0165405000000000, 0.0000000000000000, -0.0022317900000000 ] - [ 0.0167027600000000, -0.0001232200000000, -0.0018679900000000 ] - [ 0.0167027600000000, 0.0001232200000000, -0.0018679900000000 ] - [ -0.0169945400000000, -0.0000356600000000, 0.0018877300000000 ] - [ -0.0168533100000000, 0.0000000000000000, 0.0015566600000000 ] - [ -0.0169945400000000, 0.0000356600000000, 0.0018877300000000 ] - [ -0.0166608700000000, 0.0000470800000000, 0.0017026200000000 ] - [ -0.0166475300000000, 0.0000000000000000, 0.0016132400000000 ] - [ -0.0166608700000000, -0.0000470800000000, 0.0017026200000000 ] - [ 0.0237725500000000, 0.0000000000000000, -0.0139561800000000 ] - [ 0.0244702400000000, 0.0018800600000000, -0.0142468900000000 ] - [ 0.0244702400000000, -0.0018800600000000, -0.0142468900000000 ] - [ 0.0232608400000000, 0.0000000000000000, -0.0144071700000000 ] - [ 0.0233211500000000, -0.0000748900000000, -0.0143253700000000 ] - [ 0.0233211500000000, 0.0000748900000000, -0.0143253700000000 ] - [ -0.0235200700000000, 0.0001025900000000, 0.0141951000000000 ] - [ -0.0235196500000000, 0.0000000000000000, 0.0143385800000000 ] - [ -0.0235200700000000, -0.0001025900000000, 0.0141951000000000 ] - [ -0.0233130200000000, 0.0000685900000000, 0.0144957600000000 ] - [ -0.0235624300000000, 0.0000000000000000, 0.0143092200000000 ] - [ -0.0233130200000000, -0.0000685900000000, 0.0144957600000000 ] - [ -0.0354175400000000, 0.0000000000000000, 0.0083239400000000 ] - [ -0.0354045800000000, -0.0002615500000000, 0.0082472300000000 ] - [ -0.0354045800000000, 0.0002615500000000, 0.0082472300000000 ] - [ -0.0352974000000000, 0.0000000000000000, 0.0084763700000000 ] - [ -0.0353324700000000, -0.0000591700000000, 0.0084150000000000 ] - [ -0.0353324700000000, 0.0000591700000000, 0.0084150000000000 ] - [ 0.0347903200000000, -0.0005528200000000, -0.0083554400000000 ] - [ 0.0351591300000000, 0.0000000000000000, -0.0084153900000000 ] - [ 0.0347903200000000, 0.0005528200000000, -0.0083554400000000 ] - [ 0.0357158800000000, 0.0004040500000000, -0.0093157600000000 ] - [ 0.0355091400000000, 0.0000000000000000, -0.0083491500000000 ] - [ 0.0357158800000000, -0.0004040500000000, -0.0093157600000000 ] - [ 0.0168214600000000, 0.0000755300000000, -0.0018294300000000 ] - [ 0.0167175500000000, 0.0000000000000000, -0.0017681100000000 ] - [ 0.0168214600000000, -0.0000755300000000, -0.0018294300000000 ] - [ 0.0167831200000000, 0.0000665200000000, -0.0017552100000000 ] - [ 0.0168166100000000, 0.0000000000000000, -0.0016047600000000 ] - [ 0.0167831200000000, -0.0000665200000000, -0.0017552100000000 ] - [ -0.0199394100000000, 0.0000000000000000, 0.0037228500000000 ] - [ -0.0169761300000000, -0.0001114100000000, 0.0018905900000000 ] - [ -0.0169761300000000, 0.0001114100000000, 0.0018905900000000 ] - [ -0.0160222900000000, 0.0000000000000000, 0.0012903500000000 ] - [ -0.0168163700000000, 0.0000540100000000, 0.0019696600000000 ] - [ -0.0168163700000000, -0.0000540100000000, 0.0019696600000000 ] - [ -0.0278468400000000, 0.0000000000000000, 0.0035687700000000 ] - [ -0.0266558600000000, 0.0003781100000000, 0.0023567500000000 ] - [ -0.0266558600000000, -0.0003781100000000, 0.0023567500000000 ] - [ -0.0271677600000000, 0.0000000000000000, 0.0030856100000000 ] - [ -0.0270616500000000, -0.0001309100000000, 0.0030963300000000 ] - [ -0.0270616500000000, 0.0001309100000000, 0.0030963300000000 ] - [ 0.0272338900000000, 0.0000736600000000, -0.0030969100000000 ] - [ 0.0271835200000000, 0.0000000000000000, -0.0031353600000000 ] - [ 0.0272338900000000, -0.0000736600000000, -0.0030969100000000 ] - [ 0.0265197400000000, 0.0009456300000000, -0.0030930300000000 ] - [ 0.0270329900000000, 0.0000000000000000, -0.0029555900000000 ] - [ 0.0265197400000000, -0.0009456300000000, -0.0030930300000000 ] - [ -0.0624723000000000, 0.0000000000000000, 0.0047652000000000 ] - [ 0.0066281900000000, 0.0011966700000000, 0.0077542500000000 ] - [ 0.0066281900000000, -0.0011966700000000, 0.0077542500000000 ] - [ 0.0105938700000000, 0.0000000000000000, 0.0093297900000000 ] - [ 0.0106132000000000, -0.0000920300000000, 0.0091544800000000 ] - [ 0.0106132000000000, 0.0000920300000000, 0.0091544800000000 ] - [ -0.0104850300000000, 0.0001819700000000, -0.0092231200000000 ] - [ -0.0102286500000000, 0.0000000000000000, -0.0091972100000000 ] - [ -0.0104850300000000, -0.0001819700000000, -0.0092231200000000 ] - [ -0.0106424300000000, 0.0001262700000000, -0.0091155700000000 ] - [ -0.0106815100000000, 0.0000000000000000, -0.0091324800000000 ] - [ -0.0106424300000000, -0.0001262700000000, -0.0091155700000000 ] - [ -0.0049141500000000, -0.0007265200000000, 0.0075120500000000 ] - [ -0.0061595700000000, 0.0000000000000000, 0.0089819900000000 ] - [ -0.0049141500000000, 0.0007265200000000, 0.0075120500000000 ] - [ -0.0061038900000000, 0.0001946000000000, 0.0087651000000000 ] - [ -0.0059065400000000, 0.0000000000000000, 0.0087920500000000 ] - [ -0.0061038900000000, -0.0001946000000000, 0.0087651000000000 ] - [ 0.0057914800000000, 0.0000000000000000, -0.0087202400000000 ] - [ 0.0060881200000000, -0.0003112000000000, -0.0085048100000000 ] - [ 0.0060881200000000, 0.0003112000000000, -0.0085048100000000 ] - [ 0.0058009300000000, 0.0000000000000000, -0.0087332300000000 ] - [ 0.0056733400000000, -0.0000353600000000, -0.0088232300000000 ] - [ 0.0056733400000000, 0.0000353600000000, -0.0088232300000000 ] - [ -0.0257684600000000, 0.0011153400000000, 0.0031990700000000 ] - [ -0.0270884800000000, 0.0000000000000000, 0.0033776400000000 ] - [ -0.0257684600000000, -0.0011153400000000, 0.0031990700000000 ] - [ -0.0269846600000000, 0.0003650400000000, 0.0035864400000000 ] - [ -0.0270988500000000, 0.0000000000000000, 0.0031488500000000 ] - [ -0.0269846600000000, -0.0003650400000000, 0.0035864400000000 ] - [ 0.0271646000000000, 0.0000000000000000, -0.0030115000000000 ] - [ 0.0270939200000000, -0.0002452200000000, -0.0031451300000000 ] - [ 0.0270939200000000, 0.0002452200000000, -0.0031451300000000 ] - [ 0.0271886400000000, 0.0000000000000000, -0.0032171500000000 ] - [ 0.0272674900000000, -0.0001517600000000, -0.0032261400000000 ] - [ 0.0272674900000000, 0.0001517600000000, -0.0032261400000000 ] - [ 0.0106377300000000, -0.0000111600000000, 0.0092261400000000 ] - [ 0.0111470700000000, 0.0000000000000000, 0.0096478600000000 ] - [ 0.0106377300000000, 0.0000111600000000, 0.0092261400000000 ] - [ 0.0105589200000000, 0.0001016100000000, 0.0091571600000000 ] - [ 0.0106257100000000, 0.0000000000000000, 0.0091915700000000 ] - [ 0.0105589200000000, -0.0001016100000000, 0.0091571600000000 ] - [ -0.0082392500000000, 0.0000000000000000, -0.0088818100000000 ] - [ -0.0103132100000000, -0.0000888100000000, -0.0091054500000000 ] - [ -0.0103132100000000, 0.0000888100000000, -0.0091054500000000 ] - [ -0.0110738000000000, 0.0000000000000000, -0.0089956700000000 ] - [ -0.0107873400000000, -0.0000925200000000, -0.0091561000000000 ] - [ -0.0107873400000000, 0.0000925200000000, -0.0091561000000000 ] - [ -0.0059779500000000, 0.0000000000000000, 0.0087599000000000 ] - [ -0.0058428100000000, -0.0000748800000000, 0.0087304400000000 ] - [ -0.0058428100000000, 0.0000748800000000, 0.0087304400000000 ] - [ -0.0057870900000000, 0.0000000000000000, 0.0087052900000000 ] - [ -0.0058549200000000, -0.0000285600000000, 0.0086011500000000 ] - [ -0.0058549200000000, 0.0000285600000000, 0.0086011500000000 ] - [ 0.0058509600000000, 0.0000475500000000, -0.0085991200000000 ] - [ 0.0058111200000000, 0.0000000000000000, -0.0087841900000000 ] - [ 0.0058509600000000, -0.0000475500000000, -0.0085991200000000 ] - [ 0.0058246600000000, -0.0000492100000000, -0.0088693000000000 ] - [ 0.0060181000000000, 0.0000000000000000, -0.0087356500000000 ] - [ 0.0058246600000000, 0.0000492100000000, -0.0088693000000000 ]- atom: 85 displacement: [ -0.0099883630002249, 0.0000000000000000, -0.0004822909658475 ] forces: - [ 0.0223574700000000, 0.0035718300000000, -0.0155477700000000 ] - [ 0.0226639000000000, 0.0000000000000000, -0.0141897600000000 ] - [ 0.0223574700000000, -0.0035718300000000, -0.0155477700000000 ] - [ 0.0232972100000000, 0.0001157000000000, -0.0143763100000000 ] - [ 0.0233127800000000, 0.0000000000000000, -0.0143167400000000 ] - [ 0.0232972100000000, -0.0001157000000000, -0.0143763100000000 ] - [ -0.0232401500000000, 0.0000000000000000, 0.0142805300000000 ] - [ -0.0234622200000000, -0.0000093400000000, 0.0142852900000000 ] - [ -0.0234622200000000, 0.0000093400000000, 0.0142852900000000 ] - [ -0.0238185100000000, 0.0000000000000000, 0.0144599800000000 ] - [ -0.0239252600000000, 0.0004597800000000, 0.0143716800000000 ] - [ -0.0239252600000000, -0.0004597800000000, 0.0143716800000000 ] - [ -0.0609774700000000, 0.0213939700000000, -0.0026476700000000 ] - [ -0.0373448900000000, 0.0000000000000000, 0.0065459000000000 ] - [ -0.0609774700000000, -0.0213939700000000, -0.0026476700000000 ] - [ -0.0353001000000000, 0.0000545100000000, 0.0083642900000000 ] - [ -0.0352552600000000, 0.0000000000000000, 0.0083876500000000 ] - [ -0.0353001000000000, -0.0000545100000000, 0.0083642900000000 ] - [ 0.0352537300000000, 0.0000000000000000, -0.0085244500000000 ] - [ 0.0353790800000000, 0.0000568600000000, -0.0084131600000000 ] - [ 0.0353790800000000, -0.0000568600000000, -0.0084131600000000 ] - [ 0.0351330300000000, 0.0000000000000000, -0.0082863700000000 ] - [ 0.0352555800000000, -0.0000659400000000, -0.0078714700000000 ] - [ 0.0352555800000000, 0.0000659400000000, -0.0078714700000000 ] - [ -0.0000931800000000, 0.0000000000000000, 0.0133349000000000 ] - [ 0.0160574800000000, -0.0004558300000000, -0.0009372800000000 ] - [ 0.0160574800000000, 0.0004558300000000, -0.0009372800000000 ] - [ 0.0170960000000000, 0.0000000000000000, -0.0013357900000000 ] - [ 0.0168964700000000, 0.0000029100000000, -0.0017923400000000 ] - [ 0.0168964700000000, -0.0000029100000000, -0.0017923400000000 ] - [ -0.0165999000000000, 0.0001563900000000, 0.0017722800000000 ] - [ -0.0167798700000000, 0.0000000000000000, 0.0020122100000000 ] - [ -0.0165999000000000, -0.0001563900000000, 0.0017722800000000 ] - [ -0.0169380400000000, 0.0000731800000000, 0.0019561300000000 ] - [ -0.0169859200000000, 0.0000000000000000, 0.0019510900000000 ] - [ -0.0169380400000000, -0.0000731800000000, 0.0019561300000000 ] - [ 0.0230002600000000, 0.0000000000000000, -0.0147201100000000 ] - [ 0.0223790000000000, -0.0019508200000000, -0.0144270900000000 ] - [ 0.0223790000000000, 0.0019508200000000, -0.0144270900000000 ] - [ 0.0234783500000000, 0.0000000000000000, -0.0142743200000000 ] - [ 0.0235075300000000, -0.0000219400000000, -0.0143533900000000 ] - [ 0.0235075300000000, 0.0000219400000000, -0.0143533900000000 ] - [ -0.0233066900000000, -0.0000076500000000, 0.0144811600000000 ] - [ -0.0232183000000000, 0.0000000000000000, 0.0143399900000000 ] - [ -0.0233066900000000, 0.0000076500000000, 0.0144811600000000 ] - [ -0.0235091800000000, 0.0000300300000000, 0.0141809900000000 ] - [ -0.0231750500000000, 0.0000000000000000, 0.0143707000000000 ] - [ -0.0235091800000000, -0.0000300300000000, 0.0141809900000000 ] - [ -0.0351473700000000, 0.0000000000000000, 0.0085127400000000 ] - [ -0.0352106800000000, 0.0001988200000000, 0.0085261500000000 ] - [ -0.0352106800000000, -0.0001988200000000, 0.0085261500000000 ] - [ -0.0352678200000000, 0.0000000000000000, 0.0083584100000000 ] - [ -0.0352889300000000, 0.0000002700000000, 0.0083607600000000 ] - [ -0.0352889300000000, -0.0000002700000000, 0.0083607600000000 ] - [ 0.0358269600000000, 0.0006110700000000, -0.0084213800000000 ] - [ 0.0354042300000000, 0.0000000000000000, -0.0084170000000000 ] - [ 0.0358269600000000, -0.0006110700000000, -0.0084213800000000 ] - [ 0.0349082500000000, -0.0003430500000000, -0.0074787800000000 ] - [ 0.0350549800000000, 0.0000000000000000, -0.0084888000000000 ] - [ 0.0349082500000000, 0.0003430500000000, -0.0074787800000000 ] - [ 0.0167800700000000, 0.0000463000000000, -0.0018322200000000 ] - [ 0.0169196600000000, 0.0000000000000000, -0.0017995900000000 ] - [ 0.0167800700000000, -0.0000463000000000, -0.0018322200000000 ] - [ 0.0168171400000000, 0.0000547700000000, -0.0019025600000000 ] - [ 0.0168211700000000, 0.0000000000000000, -0.0019599200000000 ] - [ 0.0168171400000000, -0.0000547700000000, -0.0019025600000000 ] - [ -0.0136791900000000, 0.0000000000000000, -0.0001644600000000 ] - [ -0.0166233700000000, -0.0000086400000000, 0.0017668000000000 ] - [ -0.0166233700000000, 0.0000086400000000, 0.0017668000000000 ] - [ -0.0175985400000000, 0.0000000000000000, 0.0022767400000000 ] - [ -0.0167787400000000, -0.0001758000000000, 0.0016889900000000 ] - [ -0.0167787400000000, 0.0001758000000000, 0.0016889900000000 ] - [ -0.0264082300000000, 0.0000000000000000, 0.0026668700000000 ] - [ -0.0275235900000000, -0.0006481200000000, 0.0039315500000000 ] - [ -0.0275235900000000, 0.0006481200000000, 0.0039315500000000 ] - [ -0.0271073100000000, 0.0000000000000000, 0.0031430700000000 ] - [ -0.0271002800000000, -0.0001643400000000, 0.0031909000000000 ] - [ -0.0271002800000000, 0.0001643400000000, 0.0031909000000000 ] - [ 0.0269298300000000, 0.0002177000000000, -0.0031881300000000 ] - [ 0.0270975800000000, 0.0000000000000000, -0.0030939300000000 ] - [ 0.0269298300000000, -0.0002177000000000, -0.0031881300000000 ] - [ 0.0276474200000000, -0.0006616400000000, -0.0032030800000000 ] - [ 0.0272503400000000, 0.0000000000000000, -0.0032702000000000 ] - [ 0.0276474200000000, 0.0006616400000000, -0.0032030800000000 ] - [ 0.0837251000000000, 0.0000000000000000, 0.0139185600000000 ] - [ 0.0144601700000000, -0.0014339600000000, 0.0105472900000000 ] - [ 0.0144601700000000, 0.0014339600000000, 0.0105472900000000 ] - [ 0.0105993800000000, 0.0000000000000000, 0.0091079700000000 ] - [ 0.0104623200000000, -0.0001486300000000, 0.0091294600000000 ] - [ 0.0104623200000000, 0.0001486300000000, 0.0091294600000000 ] - [ -0.0105885200000000, 0.0000573700000000, -0.0090612100000000 ] - [ -0.0109649000000000, 0.0000000000000000, -0.0092409400000000 ] - [ -0.0105885200000000, -0.0000573700000000, -0.0090612100000000 ] - [ -0.0104337300000000, 0.0001165900000000, -0.0091685200000000 ] - [ -0.0105083200000000, 0.0000000000000000, -0.0093035700000000 ] - [ -0.0104337300000000, -0.0001165900000000, -0.0091685200000000 ] - [ -0.0069417200000000, 0.0010154800000000, 0.0099001500000000 ] - [ -0.0056084400000000, 0.0000000000000000, 0.0084680300000000 ] - [ -0.0069417200000000, -0.0010154800000000, 0.0099001500000000 ] - [ -0.0057498500000000, 0.0000744900000000, 0.0086293300000000 ] - [ -0.0058673300000000, 0.0000000000000000, 0.0086547300000000 ] - [ -0.0057498500000000, -0.0000744900000000, 0.0086293300000000 ] - [ 0.0059854900000000, 0.0000000000000000, -0.0087282300000000 ] - [ 0.0057719000000000, 0.0000378600000000, -0.0088893900000000 ] - [ 0.0057719000000000, -0.0000378600000000, -0.0088893900000000 ] - [ 0.0059763400000000, 0.0000000000000000, -0.0087153900000000 ] - [ 0.0061821300000000, -0.0002330600000000, -0.0085731700000000 ] - [ 0.0061821300000000, 0.0002330600000000, -0.0085731700000000 ] - [ -0.0283806300000000, -0.0008045300000000, 0.0030882200000000 ] - [ -0.0271999100000000, 0.0000000000000000, 0.0028595000000000 ] - [ -0.0283806300000000, 0.0008045300000000, 0.0030882200000000 ] - [ -0.0271762100000000, -0.0000715800000000, 0.0027026300000000 ] - [ -0.0271793100000000, 0.0000000000000000, 0.0030812500000000 ] - [ -0.0271762100000000, 0.0000715800000000, 0.0027026300000000 ] - [ 0.0271179200000000, 0.0000000000000000, -0.0032168100000000 ] - [ 0.0270736900000000, -0.0000452700000000, -0.0031372200000000 ] - [ 0.0270736900000000, 0.0000452700000000, -0.0031372200000000 ] - [ 0.0270906400000000, 0.0000000000000000, -0.0030130700000000 ] - [ 0.0268967700000000, -0.0001445800000000, -0.0030585300000000 ] - [ 0.0268967700000000, 0.0001445800000000, -0.0030585300000000 ] - [ 0.0104334100000000, 0.0002577500000000, 0.0090574100000000 ] - [ 0.0100590300000000, 0.0000000000000000, 0.0087934700000000 ] - [ 0.0104334100000000, -0.0002577500000000, 0.0090574100000000 ] - [ 0.0105182700000000, 0.0001399800000000, 0.0091271500000000 ] - [ 0.0105710900000000, 0.0000000000000000, 0.0092451600000000 ] - [ 0.0105182700000000, -0.0001399800000000, 0.0091271500000000 ] - [ -0.0129542200000000, 0.0000000000000000, -0.0095453400000000 ] - [ -0.0107605300000000, -0.0001518600000000, -0.0091807100000000 ] - [ -0.0107605300000000, 0.0001518600000000, -0.0091807100000000 ] - [ -0.0101403100000000, 0.0000000000000000, -0.0094312200000000 ] - [ -0.0102909300000000, -0.0001479700000000, -0.0091252500000000 ] - [ -0.0102909300000000, 0.0001479700000000, -0.0091252500000000 ] - [ -0.0057968700000000, 0.0000000000000000, 0.0086904300000000 ] - [ -0.0060122300000000, -0.0001937700000000, 0.0086623600000000 ] - [ -0.0060122300000000, 0.0001937700000000, 0.0086623600000000 ] - [ -0.0059853600000000, 0.0000000000000000, 0.0087468200000000 ] - [ -0.0059979000000000, -0.0002395600000000, 0.0087960200000000 ] - [ -0.0059979000000000, 0.0002395600000000, 0.0087960200000000 ] - [ 0.0060013300000000, 0.0002219400000000, -0.0087974700000000 ] - [ 0.0059655600000000, 0.0000000000000000, -0.0086674300000000 ] - [ 0.0060013300000000, -0.0002219400000000, -0.0087974700000000 ] - [ 0.0060332800000000, 0.0003211900000000, -0.0085304400000000 ] - [ 0.0057558400000000, 0.0000000000000000, -0.0087082000000000 ] - [ 0.0060332800000000, -0.0003211900000000, -0.0085304400000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0228241800000000, 0.0014646900000000, -0.0142580100000000 ] - [ 0.0233711500000000, 0.0002299200000000, -0.0143411800000000 ] - [ 0.0239922600000000, 0.0013489900000000, -0.0144201100000000 ] - [ 0.0233098000000000, 0.0000772100000000, -0.0143911700000000 ] - [ 0.0233688000000000, -0.0000097300000000, -0.0143391900000000 ] - [ 0.0235147500000000, -0.0000190300000000, -0.0142864000000000 ] - [ -0.0233675200000000, 0.0000376700000000, 0.0143406500000000 ] - [ -0.0234502800000000, -0.0000600400000000, 0.0141927200000000 ] - [ -0.0233733700000000, 0.0000365700000000, 0.0144861500000000 ] - [ -0.0233698800000000, -0.0007937700000000, 0.0143406300000000 ] - [ -0.0237310700000000, -0.0002207700000000, 0.0137251300000000 ] - [ -0.0230951200000000, -0.0001241400000000, 0.0149545300000000 ] - [ -0.0586307200000000, 0.0353157200000000, -0.0042275800000000 ] - [ -0.0352619800000000, 0.0000131000000000, 0.0084289200000000 ] - [ -0.0128344400000000, 0.0342870100000000, 0.0204400600000000 ] - [ -0.0352954900000000, -0.0000066300000000, 0.0085368900000000 ] - [ -0.0352815200000000, 0.0000254700000000, 0.0084172500000000 ] - [ -0.0353231300000000, -0.0000655800000000, 0.0082402300000000 ] - [ 0.0352817900000000, 0.0000331800000000, -0.0084169600000000 ] - [ 0.0353615900000000, -0.0000146300000000, -0.0084116300000000 ] - [ 0.0352592900000000, 0.0000442200000000, -0.0083652700000000 ] - [ 0.0352815300000000, 0.0000936600000000, -0.0084150000000000 ] - [ 0.0353109000000000, -0.0001016700000000, -0.0081620400000000 ] - [ 0.0353057000000000, -0.0000418600000000, -0.0086085600000000 ] - [ 0.0168369800000000, 0.0093735300000000, -0.0018559000000000 ] - [ 0.0165433700000000, -0.0005623000000000, -0.0016276300000000 ] - [ 0.0170517200000000, -0.0004404100000000, -0.0020283800000000 ] - [ 0.0168207300000000, -0.0000305500000000, -0.0017826300000000 ] - [ 0.0167816400000000, 0.0000122600000000, -0.0018462200000000 ] - [ 0.0168183900000000, 0.0001319400000000, -0.0018116400000000 ] - [ -0.0167724700000000, 0.0001479900000000, 0.0017474300000000 ] - [ -0.0168186900000000, -0.0004201600000000, 0.0017839200000000 ] - [ -0.0168280300000000, 0.0000261800000000, 0.0019127900000000 ] - [ -0.0168058400000000, 0.0000122400000000, 0.0018287000000000 ] - [ -0.0168178900000000, 0.0000748600000000, 0.0017817100000000 ] - [ -0.0167929800000000, -0.0001098200000000, 0.0018286000000000 ] - [ 0.0233703000000000, -0.0018726600000000, -0.0143373300000000 ] - [ 0.0242950800000000, 0.0010784600000000, -0.0143362500000000 ] - [ 0.0225471600000000, 0.0011686800000000, -0.0143350200000000 ] - [ 0.0233699700000000, -0.0000095200000000, -0.0143395600000000 ] - [ 0.0234418000000000, -0.0000382300000000, -0.0143079700000000 ] - [ 0.0233845800000000, 0.0000582400000000, -0.0143678100000000 ] - [ -0.0233988900000000, 0.0000320800000000, 0.0144462500000000 ] - [ -0.0233695100000000, 0.0000429100000000, 0.0143415900000000 ] - [ -0.0234266100000000, -0.0000632000000000, 0.0142338900000000 ] - [ -0.0232013600000000, 0.0001251500000000, 0.0145352300000000 ] - [ -0.0233671900000000, -0.0000169700000000, 0.0143402000000000 ] - [ -0.0236194200000000, 0.0000269200000000, 0.0141395500000000 ] - [ -0.0352751600000000, 0.0005190800000000, 0.0084143100000000 ] - [ -0.0348986600000000, -0.0004035500000000, 0.0083390100000000 ] - [ -0.0357110200000000, -0.0003476600000000, 0.0084374600000000 ] - [ -0.0352828500000000, 0.0000167600000000, 0.0084180500000000 ] - [ -0.0353329800000000, -0.0000384800000000, 0.0083774900000000 ] - [ -0.0352874800000000, 0.0000190800000000, 0.0083978300000000 ] - [ 0.0352990800000000, -0.0000272600000000, -0.0085192000000000 ] - [ 0.0352828000000000, -0.0000152800000000, -0.0084166100000000 ] - [ 0.0353238400000000, -0.0000882200000000, -0.0082599800000000 ] - [ 0.0357907400000000, 0.0002114200000000, -0.0093630400000000 ] - [ 0.0352801800000000, 0.0001364300000000, -0.0084147700000000 ] - [ 0.0348236600000000, 0.0001552000000000, -0.0074229600000000 ] - [ 0.0168637500000000, 0.0000742500000000, -0.0018870600000000 ] - [ 0.0168222300000000, -0.0000890400000000, -0.0017813600000000 ] - [ 0.0167362500000000, -0.0000490600000000, -0.0017710200000000 ] - [ 0.0168034800000000, 0.0000468800000000, -0.0018124500000000 ] - [ 0.0168184100000000, 0.0000837000000000, -0.0017823700000000 ] - [ 0.0167954900000000, -0.0000741600000000, -0.0018445700000000 ] - [ -0.0168053800000000, 0.0001240200000000, 0.0017821800000000 ] - [ -0.0168753700000000, 0.0000236300000000, 0.0017448700000000 ] - [ -0.0167280400000000, 0.0001455200000000, 0.0019142600000000 ] - [ -0.0168166200000000, 0.0002222900000000, 0.0017886300000000 ] - [ -0.0167735900000000, -0.0000599200000000, 0.0018943500000000 ] - [ -0.0168216100000000, 0.0000643400000000, 0.0017633300000000 ] - [ -0.0271398600000000, 0.0002070100000000, 0.0031118000000000 ] - [ -0.0269424700000000, -0.0014166900000000, 0.0030496900000000 ] - [ -0.0272417100000000, -0.0011317700000000, 0.0032363800000000 ] - [ -0.0271400300000000, -0.0000035800000000, 0.0031150600000000 ] - [ -0.0270880700000000, -0.0001202200000000, 0.0031029600000000 ] - [ -0.0270753700000000, 0.0001750800000000, 0.0031855200000000 ] - [ 0.0269336100000000, 0.0002644600000000, -0.0034171400000000 ] - [ 0.0271413200000000, -0.0000000400000000, -0.0031161500000000 ] - [ 0.0272294200000000, -0.0000303600000000, -0.0028662600000000 ] - [ 0.0270763100000000, 0.0002377400000000, -0.0031165900000000 ] - [ 0.0271398800000000, 0.0003968800000000, -0.0031112000000000 ] - [ 0.0270909700000000, -0.0000705200000000, -0.0031793100000000 ] - [ 0.0113875000000000, -0.0935418800000000, 0.0098118400000000 ] - [ 0.0092481200000000, 0.0038918900000000, 0.0081415200000000 ] - [ 0.0117861200000000, 0.0040600500000000, 0.0101167800000000 ] - [ 0.0105982500000000, 0.0000623400000000, 0.0092194600000000 ] - [ 0.0105065200000000, -0.0001276500000000, 0.0092000800000000 ] - [ 0.0105694500000000, 0.0001135200000000, 0.0090848000000000 ] - [ -0.0104747900000000, 0.0000678500000000, -0.0091342100000000 ] - [ -0.0105986700000000, 0.0002574100000000, -0.0092190000000000 ] - [ -0.0105987800000000, -0.0001715800000000, -0.0091489900000000 ] - [ -0.0105342400000000, 0.0001429000000000, -0.0090794000000000 ] - [ -0.0105938800000000, 0.0000716500000000, -0.0092171000000000 ] - [ -0.0105377600000000, -0.0000991100000000, -0.0092014200000000 ] - [ -0.0068674800000000, -0.0003513000000000, 0.0109709100000000 ] - [ -0.0058864800000000, -0.0000626300000000, 0.0087278100000000 ] - [ -0.0049993900000000, -0.0006310700000000, 0.0064310000000000 ] - [ -0.0057418600000000, 0.0000667800000000, 0.0089318000000000 ] - [ -0.0058885200000000, -0.0000546900000000, 0.0087245600000000 ] - [ -0.0061127100000000, -0.0002013900000000, 0.0084669700000000 ] - [ 0.0058892600000000, 0.0002344800000000, -0.0087258300000000 ] - [ 0.0059364400000000, 0.0001813000000000, -0.0086453200000000 ] - [ 0.0059237000000000, 0.0004543400000000, -0.0087493100000000 ] - [ 0.0058873400000000, 0.0001027300000000, -0.0087233900000000 ] - [ 0.0060420800000000, -0.0000960500000000, -0.0082246300000000 ] - [ 0.0058100000000000, 0.0001711500000000, -0.0091726000000000 ] - [ -0.0263556400000000, 0.0012697100000000, 0.0037712000000000 ] - [ -0.0271426500000000, 0.0001175400000000, 0.0031153700000000 ] - [ -0.0277838700000000, 0.0009352200000000, 0.0025248300000000 ] - [ -0.0270925500000000, 0.0000769900000000, 0.0033399500000000 ] - [ -0.0271398000000000, 0.0000416000000000, 0.0031155100000000 ] - [ -0.0270709100000000, -0.0002161300000000, 0.0029506900000000 ] - [ 0.0271427300000000, -0.0000549400000000, -0.0031163700000000 ] - [ 0.0271349500000000, -0.0001044200000000, -0.0032866800000000 ] - [ 0.0270324000000000, 0.0001894700000000, -0.0029974000000000 ] - [ 0.0271400300000000, 0.0000994600000000, -0.0031157300000000 ] - [ 0.0271454700000000, -0.0001302500000000, -0.0032291000000000 ] - [ 0.0270169300000000, 0.0001656600000000, -0.0030519700000000 ] - [ 0.0106705700000000, 0.0006639800000000, 0.0091402400000000 ] - [ 0.0106018300000000, 0.0019290100000000, 0.0092202300000000 ] - [ 0.0104006400000000, 0.0004224300000000, 0.0091412100000000 ] - [ 0.0105571100000000, 0.0000853700000000, 0.0091459800000000 ] - [ 0.0105973500000000, 0.0000476800000000, 0.0092185100000000 ] - [ 0.0105192000000000, -0.0001552100000000, 0.0091383100000000 ] - [ -0.0106005600000000, -0.0000853400000000, -0.0092184600000000 ] - [ -0.0105024900000000, -0.0000841500000000, -0.0091799300000000 ] - [ -0.0105720300000000, 0.0001576800000000, -0.0091055900000000 ] - [ -0.0106044500000000, -0.0003002500000000, -0.0092209200000000 ] - [ -0.0105124500000000, 0.0001257800000000, -0.0091143700000000 ] - [ -0.0105642700000000, 0.0003685900000000, -0.0091627400000000 ] - [ -0.0058886500000000, 0.0002448500000000, 0.0087287900000000 ] - [ -0.0059569500000000, -0.0000204600000000, 0.0086598200000000 ] - [ -0.0058982100000000, 0.0002488100000000, 0.0087337200000000 ] - [ -0.0058862700000000, -0.0000035700000000, 0.0087248600000000 ] - [ -0.0058780900000000, -0.0001276200000000, 0.0087456400000000 ] - [ -0.0059747600000000, 0.0001429500000000, 0.0086490700000000 ] - [ 0.0057749700000000, 0.0000966800000000, -0.0090509800000000 ] - [ 0.0058887800000000, -0.0000117600000000, -0.0087261600000000 ] - [ 0.0060799900000000, -0.0001745400000000, -0.0083439100000000 ] - [ 0.0059181700000000, 0.0001448400000000, -0.0087354000000000 ] - [ 0.0058877000000000, 0.0000257800000000, -0.0087254800000000 ] - [ 0.0059403400000000, -0.0001276600000000, -0.0086637300000000 ]- atom: 85 displacement: [ -0.0019573415478548, 0.0000000000000000, 0.0098065699439224 ] forces: - [ 0.0234025400000000, 0.0009826300000000, -0.0145009100000000 ] - [ 0.0233929300000000, 0.0000000000000000, -0.0143425300000000 ] - [ 0.0234025400000000, -0.0009826300000000, -0.0145009100000000 ] - [ 0.0232212800000000, 0.0000318600000000, -0.0144274000000000 ] - [ 0.0233441800000000, 0.0000000000000000, -0.0143582800000000 ] - [ 0.0232212800000000, -0.0000318600000000, -0.0144274000000000 ] - [ -0.0233856900000000, 0.0000000000000000, 0.0143161400000000 ] - [ -0.0233134900000000, -0.0000842700000000, 0.0142479500000000 ] - [ -0.0233134900000000, 0.0000842700000000, 0.0142479500000000 ] - [ -0.0240864900000000, 0.0000000000000000, 0.0141182000000000 ] - [ -0.0245730100000000, 0.0012428000000000, 0.0154324700000000 ] - [ -0.0245730100000000, -0.0012428000000000, 0.0154324700000000 ] - [ -0.0293963200000000, -0.0078132700000000, 0.0201419500000000 ] - [ -0.0346848200000000, 0.0000000000000000, 0.0087614200000000 ] - [ -0.0293963200000000, 0.0078132700000000, 0.0201419500000000 ] - [ -0.0352242700000000, 0.0001084200000000, 0.0083265400000000 ] - [ -0.0352753400000000, 0.0000000000000000, 0.0083765900000000 ] - [ -0.0352242700000000, -0.0001084200000000, 0.0083265400000000 ] - [ 0.0352764300000000, 0.0000000000000000, -0.0084921700000000 ] - [ 0.0352636000000000, -0.0000533400000000, -0.0083947100000000 ] - [ 0.0352636000000000, 0.0000533400000000, -0.0083947100000000 ] - [ 0.0352599200000000, 0.0000000000000000, -0.0081077300000000 ] - [ 0.0352537400000000, -0.0000572200000000, -0.0080793800000000 ] - [ 0.0352537400000000, 0.0000572200000000, -0.0080793800000000 ] - [ -0.0071311700000000, 0.0000000000000000, 0.0416458800000000 ] - [ 0.0165838000000000, -0.0004487700000000, -0.0019727100000000 ] - [ 0.0165838000000000, 0.0004487700000000, -0.0019727100000000 ] - [ 0.0166844300000000, 0.0000000000000000, -0.0012765700000000 ] - [ 0.0168863000000000, -0.0000055600000000, -0.0018486800000000 ] - [ 0.0168863000000000, 0.0000055600000000, -0.0018486800000000 ] - [ -0.0166111500000000, 0.0001744100000000, 0.0017264400000000 ] - [ -0.0164982900000000, 0.0000000000000000, 0.0017538900000000 ] - [ -0.0166111500000000, -0.0001744100000000, 0.0017264400000000 ] - [ -0.0169974100000000, 0.0000052500000000, 0.0018515600000000 ] - [ -0.0169656500000000, 0.0000000000000000, 0.0021941600000000 ] - [ -0.0169974100000000, -0.0000052500000000, 0.0018515600000000 ] - [ 0.0232907600000000, 0.0000000000000000, -0.0141265600000000 ] - [ 0.0236079100000000, -0.0000647800000000, -0.0145816200000000 ] - [ 0.0236079100000000, 0.0000647800000000, -0.0145816200000000 ] - [ 0.0234106800000000, 0.0000000000000000, -0.0144018000000000 ] - [ 0.0234699300000000, 0.0000183500000000, -0.0144022300000000 ] - [ 0.0234699300000000, -0.0000183500000000, -0.0144022300000000 ] - [ -0.0233161400000000, -0.0000510800000000, 0.0144079000000000 ] - [ -0.0233175100000000, 0.0000000000000000, 0.0143085900000000 ] - [ -0.0233161400000000, 0.0000510800000000, 0.0144079000000000 ] - [ -0.0231614200000000, 0.0002910900000000, 0.0141649300000000 ] - [ -0.0234064300000000, 0.0000000000000000, 0.0143278200000000 ] - [ -0.0231614200000000, -0.0002910900000000, 0.0141649300000000 ] - [ -0.0352966600000000, 0.0000000000000000, 0.0085217900000000 ] - [ -0.0354745000000000, 0.0001634000000000, 0.0085115200000000 ] - [ -0.0354745000000000, -0.0001634000000000, 0.0085115200000000 ] - [ -0.0352249800000000, 0.0000000000000000, 0.0084460100000000 ] - [ -0.0353358900000000, -0.0000487100000000, 0.0084299100000000 ] - [ -0.0353358900000000, 0.0000487100000000, 0.0084299100000000 ] - [ 0.0352041600000000, 0.0000722900000000, -0.0082190900000000 ] - [ 0.0352473200000000, 0.0000000000000000, -0.0083837800000000 ] - [ 0.0352041600000000, -0.0000722900000000, -0.0082190900000000 ] - [ 0.0342896300000000, -0.0007929600000000, -0.0081524600000000 ] - [ 0.0354006300000000, 0.0000000000000000, -0.0082690200000000 ] - [ 0.0342896300000000, 0.0007929600000000, -0.0081524600000000 ] - [ 0.0167612100000000, 0.0001239800000000, -0.0018779300000000 ] - [ 0.0167398800000000, 0.0000000000000000, -0.0018707700000000 ] - [ 0.0167612100000000, -0.0001239800000000, -0.0018779300000000 ] - [ 0.0168450100000000, 0.0001390000000000, -0.0019209500000000 ] - [ 0.0167652400000000, 0.0000000000000000, -0.0021117500000000 ] - [ 0.0168450100000000, -0.0001390000000000, -0.0019209500000000 ] - [ -0.0174581200000000, 0.0000000000000000, 0.0021191800000000 ] - [ -0.0167985800000000, 0.0000265500000000, 0.0016930000000000 ] - [ -0.0167985800000000, -0.0000265500000000, 0.0016930000000000 ] - [ -0.0175535800000000, 0.0000000000000000, 0.0033337000000000 ] - [ -0.0167417800000000, -0.0000822600000000, 0.0018872800000000 ] - [ -0.0167417800000000, 0.0000822600000000, 0.0018872800000000 ] - [ -0.0270633200000000, 0.0000000000000000, 0.0032849500000000 ] - [ -0.0274269300000000, -0.0000028000000000, 0.0036504600000000 ] - [ -0.0274269300000000, 0.0000028000000000, 0.0036504600000000 ] - [ -0.0271775600000000, 0.0000000000000000, 0.0032670000000000 ] - [ -0.0270332000000000, -0.0001646500000000, 0.0032182800000000 ] - [ -0.0270332000000000, 0.0001646500000000, 0.0032182800000000 ] - [ 0.0270749700000000, 0.0000910900000000, -0.0029072600000000 ] - [ 0.0271487900000000, 0.0000000000000000, -0.0030923100000000 ] - [ 0.0270749700000000, -0.0000910900000000, -0.0029072600000000 ] - [ 0.0303707400000000, -0.0037524400000000, -0.0030697800000000 ] - [ 0.0274221700000000, 0.0000000000000000, -0.0030995100000000 ] - [ 0.0303707400000000, 0.0037524400000000, -0.0030697800000000 ] - [ 0.0244613700000000, 0.0000000000000000, -0.0645507000000000 ] - [ 0.0099913500000000, 0.0005959000000000, 0.0080925700000000 ] - [ 0.0099913500000000, -0.0005959000000000, 0.0080925700000000 ] - [ 0.0107226900000000, 0.0000000000000000, 0.0088863700000000 ] - [ 0.0105302900000000, -0.0001835200000000, 0.0091872300000000 ] - [ 0.0105302900000000, 0.0001835200000000, 0.0091872300000000 ] - [ -0.0106342400000000, 0.0001159400000000, -0.0089800500000000 ] - [ -0.0106718900000000, 0.0000000000000000, -0.0087675000000000 ] - [ -0.0106342400000000, -0.0001159400000000, -0.0089800500000000 ] - [ -0.0104838100000000, 0.0001792700000000, -0.0092781000000000 ] - [ -0.0104848500000000, 0.0000000000000000, -0.0094780300000000 ] - [ -0.0104838100000000, -0.0001792700000000, -0.0092781000000000 ] - [ -0.0076244800000000, 0.0014169200000000, 0.0094632800000000 ] - [ -0.0059822300000000, 0.0000000000000000, 0.0088469900000000 ] - [ -0.0076244800000000, -0.0014169200000000, 0.0094632800000000 ] - [ -0.0058169800000000, 0.0001591400000000, 0.0087264200000000 ] - [ -0.0058909800000000, 0.0000000000000000, 0.0088221700000000 ] - [ -0.0058169800000000, -0.0001591400000000, 0.0087264200000000 ] - [ 0.0060530900000000, 0.0000000000000000, -0.0087702400000000 ] - [ 0.0056789800000000, -0.0000507700000000, -0.0089275000000000 ] - [ 0.0056789800000000, 0.0000507700000000, -0.0089275000000000 ] - [ 0.0060969800000000, 0.0000000000000000, -0.0087200000000000 ] - [ 0.0063952600000000, -0.0005848400000000, -0.0088665400000000 ] - [ 0.0063952600000000, 0.0005848400000000, -0.0088665400000000 ] - [ -0.0271413100000000, 0.0005116800000000, 0.0037575200000000 ] - [ -0.0270222100000000, 0.0000000000000000, 0.0032323000000000 ] - [ -0.0271413100000000, -0.0005116800000000, 0.0037575200000000 ] - [ -0.0270666100000000, 0.0001134900000000, 0.0026504600000000 ] - [ -0.0271843500000000, 0.0000000000000000, 0.0031603300000000 ] - [ -0.0270666100000000, -0.0001134900000000, 0.0026504600000000 ] - [ 0.0270583300000000, 0.0000000000000000, -0.0030924400000000 ] - [ 0.0270944700000000, -0.0001280300000000, -0.0031651100000000 ] - [ 0.0270944700000000, 0.0001280300000000, -0.0031651100000000 ] - [ 0.0270056800000000, 0.0000000000000000, -0.0030357200000000 ] - [ 0.0271159600000000, -0.0002769800000000, -0.0030884700000000 ] - [ 0.0271159600000000, 0.0002769800000000, -0.0030884700000000 ] - [ 0.0105976200000000, 0.0001458500000000, 0.0091829600000000 ] - [ 0.0109079800000000, 0.0000000000000000, 0.0093194100000000 ] - [ 0.0105976200000000, -0.0001458500000000, 0.0091829600000000 ] - [ 0.0105493700000000, 0.0001213300000000, 0.0090807100000000 ] - [ 0.0105696700000000, 0.0000000000000000, 0.0090728700000000 ] - [ 0.0105493700000000, -0.0001213300000000, 0.0090807100000000 ] - [ -0.0107299400000000, 0.0000000000000000, -0.0091229900000000 ] - [ -0.0105478400000000, -0.0001630100000000, -0.0090129500000000 ] - [ -0.0105478400000000, 0.0001630100000000, -0.0090129500000000 ] - [ -0.0102463100000000, 0.0000000000000000, -0.0100871600000000 ] - [ -0.0105117200000000, -0.0001024600000000, -0.0089693900000000 ] - [ -0.0105117200000000, 0.0001024600000000, -0.0089693900000000 ] - [ -0.0058376600000000, 0.0000000000000000, 0.0086725000000000 ] - [ -0.0058882100000000, -0.0001351400000000, 0.0085268200000000 ] - [ -0.0058882100000000, 0.0001351400000000, 0.0085268200000000 ] - [ -0.0058370100000000, 0.0000000000000000, 0.0088807000000000 ] - [ -0.0059054500000000, -0.0002719600000000, 0.0088471800000000 ] - [ -0.0059054500000000, 0.0002719600000000, 0.0088471800000000 ] - [ 0.0060104100000000, 0.0002233000000000, -0.0088204300000000 ] - [ 0.0059663800000000, 0.0000000000000000, -0.0086743400000000 ] - [ 0.0060104100000000, -0.0002233000000000, -0.0088204300000000 ] - [ 0.0059789300000000, 0.0002213800000000, -0.0080745700000000 ] - [ 0.0058821500000000, 0.0000000000000000, -0.0087713100000000 ] - [ 0.0059789300000000, -0.0002213800000000, -0.0080745700000000 ]- atom: 85 displacement: [ 0.0019573415478548, 0.0000000000000000, -0.0098065699439224 ] forces: - [ 0.0234256700000000, -0.0009186000000000, -0.0141588300000000 ] - [ 0.0233480300000000, 0.0000000000000000, -0.0143357400000000 ] - [ 0.0234256700000000, 0.0009186000000000, -0.0141588300000000 ] - [ 0.0236060900000000, 0.0000653900000000, -0.0142511400000000 ] - [ 0.0233970900000000, 0.0000000000000000, -0.0143237000000000 ] - [ 0.0236060900000000, -0.0000653900000000, -0.0142511400000000 ] - [ -0.0233545700000000, 0.0000000000000000, 0.0143621100000000 ] - [ -0.0235152500000000, -0.0000130000000000, 0.0144285500000000 ] - [ -0.0235152500000000, 0.0000130000000000, 0.0144285500000000 ] - [ -0.0226485500000000, 0.0000000000000000, 0.0145612900000000 ] - [ -0.0222465600000000, -0.0013432500000000, 0.0132423800000000 ] - [ -0.0222465600000000, 0.0013432500000000, 0.0132423800000000 ] - [ -0.0412413900000000, 0.0078927600000000, -0.0032528200000000 ] - [ -0.0358890500000000, 0.0000000000000000, 0.0080694100000000 ] - [ -0.0412413900000000, -0.0078927600000000, -0.0032528200000000 ] - [ -0.0353946100000000, -0.0000496900000000, 0.0084523100000000 ] - [ -0.0352913900000000, 0.0000000000000000, 0.0084588700000000 ] - [ -0.0353946100000000, 0.0000496900000000, 0.0084523100000000 ] - [ 0.0352873900000000, 0.0000000000000000, -0.0083408300000000 ] - [ 0.0353538200000000, -0.0000030100000000, -0.0083802100000000 ] - [ 0.0353538200000000, 0.0000030100000000, -0.0083802100000000 ] - [ 0.0353063000000000, 0.0000000000000000, -0.0087235800000000 ] - [ 0.0353686000000000, -0.0000024000000000, -0.0087000300000000 ] - [ 0.0353686000000000, 0.0000024000000000, -0.0087000300000000 ] - [ 0.0397860600000000, 0.0000000000000000, -0.0435018800000000 ] - [ 0.0170100000000000, 0.0003224900000000, -0.0016907800000000 ] - [ 0.0170100000000000, -0.0003224900000000, -0.0016907800000000 ] - [ 0.0169485300000000, 0.0000000000000000, -0.0022987700000000 ] - [ 0.0167125000000000, -0.0001166000000000, -0.0018145600000000 ] - [ 0.0167125000000000, 0.0001166000000000, -0.0018145600000000 ] - [ -0.0169829900000000, -0.0000536900000000, 0.0019305500000000 ] - [ -0.0171394800000000, 0.0000000000000000, 0.0018117100000000 ] - [ -0.0169829900000000, 0.0000536900000000, 0.0019305500000000 ] - [ -0.0166011900000000, 0.0001169100000000, 0.0018057900000000 ] - [ -0.0166700100000000, 0.0000000000000000, 0.0013661300000000 ] - [ -0.0166011900000000, -0.0001169100000000, 0.0018057900000000 ] - [ 0.0234502800000000, 0.0000000000000000, -0.0145559500000000 ] - [ 0.0232214800000000, -0.0000446600000000, -0.0141111000000000 ] - [ 0.0232214800000000, 0.0000446600000000, -0.0141111000000000 ] - [ 0.0233296000000000, 0.0000000000000000, -0.0142802200000000 ] - [ 0.0233569700000000, -0.0001166200000000, -0.0142759500000000 ] - [ 0.0233569700000000, 0.0001166200000000, -0.0142759500000000 ] - [ -0.0235132700000000, 0.0001464700000000, 0.0142669200000000 ] - [ -0.0234238900000000, 0.0000000000000000, 0.0143724500000000 ] - [ -0.0235132700000000, -0.0001464700000000, 0.0142669200000000 ] - [ -0.0236642700000000, -0.0002008400000000, 0.0145133100000000 ] - [ -0.0233329700000000, 0.0000000000000000, 0.0143522600000000 ] - [ -0.0236642700000000, 0.0002008400000000, 0.0145133100000000 ] - [ -0.0352762600000000, 0.0000000000000000, 0.0083229700000000 ] - [ -0.0351528500000000, -0.0002192900000000, 0.0082730900000000 ] - [ -0.0351528500000000, 0.0002192900000000, 0.0082730900000000 ] - [ -0.0353450700000000, 0.0000000000000000, 0.0083893500000000 ] - [ -0.0352847200000000, -0.0000085100000000, 0.0083471300000000 ] - [ -0.0352847200000000, 0.0000085100000000, 0.0083471300000000 ] - [ 0.0354082000000000, -0.0000207100000000, -0.0085541100000000 ] - [ 0.0353158100000000, 0.0000000000000000, -0.0084507600000000 ] - [ 0.0354082000000000, 0.0000207100000000, -0.0085541100000000 ] - [ 0.0363498100000000, 0.0008776300000000, -0.0086167800000000 ] - [ 0.0351663600000000, 0.0000000000000000, -0.0085604300000000 ] - [ 0.0363498100000000, -0.0008776300000000, -0.0086167800000000 ] - [ 0.0168365700000000, -0.0000045600000000, -0.0017847700000000 ] - [ 0.0168987600000000, 0.0000000000000000, -0.0016945700000000 ] - [ 0.0168365700000000, 0.0000045600000000, -0.0017847700000000 ] - [ 0.0167537400000000, -0.0000192100000000, -0.0017405300000000 ] - [ 0.0168721500000000, 0.0000000000000000, -0.0014532000000000 ] - [ 0.0167537400000000, 0.0000192100000000, -0.0017405300000000 ] - [ -0.0162162800000000, 0.0000000000000000, 0.0014767600000000 ] - [ -0.0167956400000000, -0.0001486700000000, 0.0019621800000000 ] - [ -0.0167956400000000, 0.0001486700000000, 0.0019621800000000 ] - [ -0.0160586700000000, 0.0000000000000000, 0.0001731300000000 ] - [ -0.0168593700000000, -0.0000356600000000, 0.0017706700000000 ] - [ -0.0168593700000000, 0.0000356600000000, 0.0017706700000000 ] - [ -0.0272150900000000, 0.0000000000000000, 0.0029499300000000 ] - [ -0.0267241400000000, -0.0002824200000000, 0.0026377400000000 ] - [ -0.0267241400000000, 0.0002824200000000, 0.0026377400000000 ] - [ -0.0270990100000000, 0.0000000000000000, 0.0029646300000000 ] - [ -0.0271275600000000, -0.0001299800000000, 0.0030671000000000 ] - [ -0.0271275600000000, 0.0001299800000000, 0.0030671000000000 ] - [ 0.0270889700000000, 0.0002025400000000, -0.0033906300000000 ] - [ 0.0271294400000000, 0.0000000000000000, -0.0031343900000000 ] - [ 0.0270889700000000, -0.0002025400000000, -0.0033906300000000 ] - [ 0.0237662800000000, 0.0040790800000000, -0.0032585000000000 ] - [ 0.0268552100000000, 0.0000000000000000, -0.0031291500000000 ] - [ 0.0237662800000000, -0.0040790800000000, -0.0032585000000000 ] - [ -0.0022186100000000, 0.0000000000000000, 0.0810200600000000 ] - [ 0.0110985900000000, -0.0008454500000000, 0.0101943600000000 ] - [ 0.0110985900000000, 0.0008454500000000, 0.0101943600000000 ] - [ 0.0104704300000000, 0.0000000000000000, 0.0095544900000000 ] - [ 0.0105434900000000, -0.0000572600000000, 0.0090977000000000 ] - [ 0.0105434900000000, 0.0000572600000000, 0.0090977000000000 ] - [ -0.0104412100000000, 0.0001259200000000, -0.0093021700000000 ] - [ -0.0105273900000000, 0.0000000000000000, -0.0096680200000000 ] - [ -0.0104412100000000, -0.0001259200000000, -0.0093021700000000 ] - [ -0.0105900800000000, 0.0000603900000000, -0.0090073800000000 ] - [ -0.0107107800000000, 0.0000000000000000, -0.0089596800000000 ] - [ -0.0105900800000000, -0.0000603900000000, -0.0090073800000000 ] - [ -0.0042681600000000, -0.0011256900000000, 0.0079812800000000 ] - [ -0.0057884300000000, 0.0000000000000000, 0.0085958800000000 ] - [ -0.0042681600000000, 0.0011256900000000, 0.0079812800000000 ] - [ -0.0060356100000000, 0.0001110600000000, 0.0086689700000000 ] - [ -0.0058839400000000, 0.0000000000000000, 0.0086232700000000 ] - [ -0.0060356100000000, -0.0001110600000000, 0.0086689700000000 ] - [ 0.0057234000000000, 0.0000000000000000, -0.0086746400000000 ] - [ 0.0061797300000000, -0.0002186500000000, -0.0084641600000000 ] - [ 0.0061797300000000, 0.0002186500000000, -0.0084641600000000 ] - [ 0.0056791400000000, 0.0000000000000000, -0.0087252000000000 ] - [ 0.0054540800000000, 0.0003193000000000, -0.0085286300000000 ] - [ 0.0054540800000000, -0.0003193000000000, -0.0085286300000000 ] - [ -0.0270237100000000, -0.0002023300000000, 0.0025449900000000 ] - [ -0.0272562100000000, 0.0000000000000000, 0.0030015700000000 ] - [ -0.0270237100000000, 0.0002023300000000, 0.0025449900000000 ] - [ -0.0270922000000000, 0.0001839200000000, 0.0036400100000000 ] - [ -0.0270920100000000, 0.0000000000000000, 0.0030715200000000 ] - [ -0.0270922000000000, -0.0001839200000000, 0.0036400100000000 ] - [ 0.0272185300000000, 0.0000000000000000, -0.0031342700000000 ] - [ 0.0270706600000000, -0.0001652000000000, -0.0031165800000000 ] - [ 0.0270706600000000, 0.0001652000000000, -0.0031165800000000 ] - [ 0.0272730300000000, 0.0000000000000000, -0.0031979500000000 ] - [ 0.0270454100000000, -0.0000150500000000, -0.0031951500000000 ] - [ 0.0270454100000000, 0.0000150500000000, -0.0031951500000000 ] - [ 0.0104788200000000, 0.0000913900000000, 0.0091036900000000 ] - [ 0.0102924300000000, 0.0000000000000000, 0.0091176000000000 ] - [ 0.0104788200000000, -0.0000913900000000, 0.0091036900000000 ] - [ 0.0105238300000000, 0.0001209200000000, 0.0092048800000000 ] - [ 0.0106221200000000, 0.0000000000000000, 0.0093673400000000 ] - [ 0.0105238300000000, -0.0001209200000000, 0.0092048800000000 ] - [ -0.0104504500000000, 0.0000000000000000, -0.0092926900000000 ] - [ -0.0105250600000000, -0.0000780100000000, -0.0092663200000000 ] - [ -0.0105250600000000, 0.0000780100000000, -0.0092663200000000 ] - [ -0.0109442400000000, 0.0000000000000000, -0.0083420900000000 ] - [ -0.0105637900000000, -0.0001390700000000, -0.0093186700000000 ] - [ -0.0105637900000000, 0.0001390700000000, -0.0093186700000000 ] - [ -0.0059368700000000, 0.0000000000000000, 0.0087731900000000 ] - [ -0.0059661100000000, -0.0001326300000000, 0.0088596000000000 ] - [ -0.0059661100000000, 0.0001326300000000, 0.0088596000000000 ] - [ -0.0059335400000000, 0.0000000000000000, 0.0085635500000000 ] - [ -0.0059497400000000, 0.0000013500000000, 0.0085430100000000 ] - [ -0.0059497400000000, -0.0000013500000000, 0.0085430100000000 ] - [ 0.0058429100000000, 0.0000443900000000, -0.0085720900000000 ] - [ 0.0058107600000000, 0.0000000000000000, -0.0087791100000000 ] - [ 0.0058429100000000, -0.0000443900000000, -0.0085720900000000 ] - [ 0.0058761200000000, 0.0000451200000000, -0.0093259800000000 ] - [ 0.0058961700000000, 0.0000000000000000, -0.0086793200000000 ] - [ 0.0058761200000000, -0.0000451200000000, -0.0093259800000000 ]- atom: 97 displacement: [ 0.0099883630002249, 0.0000000000000000, 0.0004822909658475 ] forces: - [ 0.0339709600000000, 0.0000000000000000, 0.0038632100000000 ] - [ 0.0232395600000000, 0.0002362800000000, -0.0149328400000000 ] - [ 0.0232395600000000, -0.0002362800000000, -0.0149328400000000 ] - [ 0.0236243400000000, 0.0000000000000000, -0.0140950800000000 ] - [ 0.0233485100000000, -0.0000195900000000, -0.0144326900000000 ] - [ 0.0233485100000000, 0.0000195900000000, -0.0144326900000000 ] - [ -0.0233941400000000, 0.0002370300000000, 0.0135609600000000 ] - [ -0.0233941400000000, -0.0002370300000000, 0.0135609600000000 ] - [ -0.0233639400000000, 0.0000000000000000, 0.0145673600000000 ] - [ -0.0231889500000000, 0.0002371800000000, 0.0142920900000000 ] - [ -0.0231889500000000, -0.0002371800000000, 0.0142920900000000 ] - [ -0.0233851600000000, 0.0000000000000000, 0.0142675400000000 ] - [ -0.0354666000000000, 0.0000000000000000, 0.0070100800000000 ] - [ -0.0347490000000000, -0.0003104800000000, 0.0083503900000000 ] - [ -0.0347490000000000, 0.0003104800000000, 0.0083503900000000 ] - [ -0.0357652500000000, 0.0000000000000000, 0.0085912300000000 ] - [ -0.0352525300000000, -0.0000377500000000, 0.0084241200000000 ] - [ -0.0352525300000000, 0.0000377500000000, 0.0084241200000000 ] - [ 0.0353332300000000, 0.0000876900000000, -0.0081446700000000 ] - [ 0.0353332300000000, -0.0000876900000000, -0.0081446700000000 ] - [ 0.0354231700000000, 0.0000000000000000, -0.0083411500000000 ] - [ 0.0358740200000000, 0.0007760600000000, -0.0090979500000000 ] - [ 0.0358740200000000, -0.0007760600000000, -0.0090979500000000 ] - [ 0.0354245900000000, 0.0000000000000000, -0.0085202700000000 ] - [ 0.0460624000000000, -0.0216882900000000, -0.0085250800000000 ] - [ 0.0460624000000000, 0.0216882900000000, -0.0085250800000000 ] - [ 0.0201407100000000, 0.0000000000000000, -0.0027323000000000 ] - [ 0.0169578900000000, 0.0001378000000000, -0.0018023000000000 ] - [ 0.0169578900000000, -0.0001378000000000, -0.0018023000000000 ] - [ 0.0167934700000000, 0.0000000000000000, -0.0019001400000000 ] - [ -0.0164748600000000, 0.0000000000000000, 0.0018889500000000 ] - [ -0.0161115200000000, -0.0011220600000000, 0.0017294300000000 ] - [ -0.0161115200000000, 0.0011220600000000, 0.0017294300000000 ] - [ -0.0167889200000000, 0.0000000000000000, 0.0017479600000000 ] - [ -0.0167266000000000, 0.0000123500000000, 0.0016344600000000 ] - [ -0.0167266000000000, -0.0000123500000000, 0.0016344600000000 ] - [ 0.0232470300000000, 0.0001199800000000, -0.0143249500000000 ] - [ 0.0232470300000000, -0.0001199800000000, -0.0143249500000000 ] - [ 0.0233279000000000, 0.0000000000000000, -0.0143743500000000 ] - [ 0.0233941300000000, 0.0000340100000000, -0.0143835700000000 ] - [ 0.0233941300000000, -0.0000340100000000, -0.0143835700000000 ] - [ 0.0234141400000000, 0.0000000000000000, -0.0143586500000000 ] - [ -0.0234470500000000, 0.0000000000000000, 0.0145068200000000 ] - [ -0.0232426000000000, 0.0003556600000000, 0.0141199600000000 ] - [ -0.0232426000000000, -0.0003556600000000, 0.0141199600000000 ] - [ -0.0235672500000000, 0.0000000000000000, 0.0142912200000000 ] - [ -0.0234917800000000, 0.0000159900000000, 0.0143217000000000 ] - [ -0.0234917800000000, -0.0000159900000000, 0.0143217000000000 ] - [ -0.0352689800000000, 0.0000291700000000, 0.0083813600000000 ] - [ -0.0352689800000000, -0.0000291700000000, 0.0083813600000000 ] - [ -0.0352571500000000, 0.0000000000000000, 0.0083619600000000 ] - [ -0.0353151800000000, 0.0000337000000000, 0.0084699900000000 ] - [ -0.0353151800000000, -0.0000337000000000, 0.0084699900000000 ] - [ -0.0353409300000000, 0.0000000000000000, 0.0082416600000000 ] - [ 0.0352950800000000, 0.0000000000000000, -0.0083706500000000 ] - [ 0.0353964900000000, 0.0000403500000000, -0.0084259000000000 ] - [ 0.0353964900000000, -0.0000403500000000, -0.0084259000000000 ] - [ 0.0353054300000000, 0.0000000000000000, -0.0082525500000000 ] - [ 0.0352452000000000, -0.0000195300000000, -0.0083335400000000 ] - [ 0.0352452000000000, 0.0000195300000000, -0.0083335400000000 ] - [ 0.0168252100000000, 0.0000000000000000, -0.0016617600000000 ] - [ 0.0167972000000000, 0.0002529000000000, -0.0018651300000000 ] - [ 0.0167972000000000, -0.0002529000000000, -0.0018651300000000 ] - [ 0.0167557600000000, 0.0000000000000000, -0.0019065000000000 ] - [ 0.0166980700000000, 0.0000372400000000, -0.0018817900000000 ] - [ 0.0166980700000000, -0.0000372400000000, -0.0018817900000000 ] - [ -0.0158438900000000, -0.0023454600000000, 0.0006612700000000 ] - [ -0.0158438900000000, 0.0023454600000000, 0.0006612700000000 ] - [ -0.0163538200000000, 0.0000000000000000, 0.0021882500000000 ] - [ -0.0170040500000000, -0.0000315600000000, 0.0017962400000000 ] - [ -0.0170040500000000, 0.0000315600000000, 0.0017962400000000 ] - [ -0.0167344400000000, 0.0000000000000000, 0.0017679600000000 ] - [ -0.0272498500000000, -0.0002457200000000, 0.0062865100000000 ] - [ -0.0272498500000000, 0.0002457200000000, 0.0062865100000000 ] - [ -0.0270216300000000, 0.0000000000000000, 0.0035600200000000 ] - [ -0.0271482100000000, 0.0001753700000000, 0.0030931700000000 ] - [ -0.0271482100000000, -0.0001753700000000, 0.0030931700000000 ] - [ -0.0270853000000000, 0.0000000000000000, 0.0031399100000000 ] - [ 0.0277137400000000, 0.0000000000000000, -0.0037325200000000 ] - [ 0.0270903100000000, -0.0000211400000000, -0.0029099200000000 ] - [ 0.0270903100000000, 0.0000211400000000, -0.0029099200000000 ] - [ 0.0276877700000000, 0.0000000000000000, -0.0028979100000000 ] - [ 0.0270016200000000, 0.0000777000000000, -0.0029956600000000 ] - [ 0.0270016200000000, -0.0000777000000000, -0.0029956600000000 ] - [ 0.0116002200000000, -0.0007815200000000, 0.0077070700000000 ] - [ 0.0116002200000000, 0.0007815200000000, 0.0077070700000000 ] - [ 0.0102805500000000, 0.0000000000000000, 0.0090009200000000 ] - [ 0.0103895600000000, 0.0002578300000000, 0.0092572500000000 ] - [ 0.0103895600000000, -0.0002578300000000, 0.0092572500000000 ] - [ 0.0105212900000000, 0.0000000000000000, 0.0091400000000000 ] - [ -0.0106378700000000, 0.0000000000000000, -0.0089983700000000 ] - [ -0.0103908900000000, 0.0000709400000000, -0.0094100200000000 ] - [ -0.0103908900000000, -0.0000709400000000, -0.0094100200000000 ] - [ -0.0106325700000000, 0.0000000000000000, -0.0089469600000000 ] - [ -0.0108478900000000, 0.0002005200000000, -0.0087663800000000 ] - [ -0.0108478900000000, -0.0002005200000000, -0.0087663800000000 ] - [ -0.0785146900000000, 0.0000000000000000, 0.0029662200000000 ] - [ -0.0106273900000000, -0.0017701500000000, 0.0099755300000000 ] - [ -0.0106273900000000, 0.0017701500000000, 0.0099755300000000 ] - [ -0.0058826800000000, 0.0000000000000000, 0.0086768200000000 ] - [ -0.0059148300000000, 0.0001194500000000, 0.0087051700000000 ] - [ -0.0059148300000000, -0.0001194500000000, 0.0087051700000000 ] - [ 0.0060828300000000, 0.0002443700000000, -0.0086378900000000 ] - [ 0.0060828300000000, -0.0002443700000000, -0.0086378900000000 ] - [ 0.0062134400000000, 0.0000000000000000, -0.0087566800000000 ] - [ 0.0059982600000000, 0.0000363500000000, -0.0085824300000000 ] - [ 0.0059982600000000, -0.0000363500000000, -0.0085824300000000 ] - [ 0.0060125800000000, 0.0000000000000000, -0.0085736100000000 ] - [ -0.0269242600000000, 0.0000000000000000, 0.0029797200000000 ] - [ -0.0270266200000000, 0.0000091200000000, 0.0030350600000000 ] - [ -0.0270266200000000, -0.0000091200000000, 0.0030350600000000 ] - [ -0.0271363400000000, 0.0000000000000000, 0.0031251300000000 ] - [ -0.0270756000000000, 0.0001462300000000, 0.0031573000000000 ] - [ -0.0270756000000000, -0.0001462300000000, 0.0031573000000000 ] - [ 0.0270491200000000, 0.0000722900000000, -0.0031802700000000 ] - [ 0.0270491200000000, -0.0000722900000000, -0.0031802700000000 ] - [ 0.0270945800000000, 0.0000000000000000, -0.0027301100000000 ] - [ 0.0271526400000000, 0.0000873800000000, -0.0031130800000000 ] - [ 0.0271526400000000, -0.0000873800000000, -0.0031130800000000 ] - [ 0.0272220200000000, 0.0000000000000000, -0.0030369200000000 ] - [ 0.0104511000000000, 0.0000000000000000, 0.0091711500000000 ] - [ 0.0106517200000000, 0.0000903000000000, 0.0092274600000000 ] - [ 0.0106517200000000, -0.0000903000000000, 0.0092274600000000 ] - [ 0.0106324700000000, 0.0000000000000000, 0.0092167700000000 ] - [ 0.0106276300000000, 0.0000084400000000, 0.0092232800000000 ] - [ 0.0106276300000000, -0.0000084400000000, 0.0092232800000000 ] - [ -0.0106395500000000, 0.0002294100000000, -0.0091152800000000 ] - [ -0.0106395500000000, -0.0002294100000000, -0.0091152800000000 ] - [ -0.0106200700000000, 0.0000000000000000, -0.0090749200000000 ] - [ -0.0106814100000000, 0.0000717600000000, -0.0091186900000000 ] - [ -0.0106814100000000, -0.0000717600000000, -0.0091186900000000 ] - [ -0.0104075200000000, 0.0000000000000000, -0.0091244200000000 ] - [ -0.0059126500000000, 0.0001423200000000, 0.0087005200000000 ] - [ -0.0059126500000000, -0.0001423200000000, 0.0087005200000000 ] - [ -0.0053457400000000, 0.0000000000000000, 0.0088006500000000 ] - [ -0.0059306300000000, 0.0000448200000000, 0.0087854700000000 ] - [ -0.0059306300000000, -0.0000448200000000, 0.0087854700000000 ] - [ -0.0059195700000000, 0.0000000000000000, 0.0087300800000000 ] - [ 0.0057252200000000, 0.0000000000000000, -0.0088948500000000 ] - [ 0.0057379400000000, -0.0004874200000000, -0.0079247400000000 ] - [ 0.0057379400000000, 0.0004874200000000, -0.0079247400000000 ] - [ 0.0063265400000000, 0.0000000000000000, -0.0088100300000000 ] - [ 0.0060049300000000, 0.0001145400000000, -0.0088464300000000 ] - [ 0.0060049300000000, -0.0001145400000000, -0.0088464300000000 ]- atom: 97 displacement: [ -0.0099883630002249, 0.0000000000000000, -0.0004822909658475 ] forces: - [ 0.0128946500000000, 0.0000000000000000, -0.0326645100000000 ] - [ 0.0235420500000000, -0.0001894500000000, -0.0137488600000000 ] - [ 0.0235420500000000, 0.0001894500000000, -0.0137488600000000 ] - [ 0.0232097500000000, 0.0000000000000000, -0.0145847700000000 ] - [ 0.0234356600000000, 0.0000684300000000, -0.0142468800000000 ] - [ 0.0234356600000000, -0.0000684300000000, -0.0142468800000000 ] - [ -0.0233815300000000, -0.0001882800000000, 0.0151322100000000 ] - [ -0.0233815300000000, 0.0001882800000000, 0.0151322100000000 ] - [ -0.0234605100000000, 0.0000000000000000, 0.0141126400000000 ] - [ -0.0235948900000000, -0.0001931700000000, 0.0143873400000000 ] - [ -0.0235948900000000, 0.0001931700000000, 0.0143873400000000 ] - [ -0.0234405400000000, 0.0000000000000000, 0.0144116600000000 ] - [ -0.0351435800000000, 0.0000000000000000, 0.0097900600000000 ] - [ -0.0358322000000000, 0.0003313700000000, 0.0084514800000000 ] - [ -0.0358322000000000, -0.0003313700000000, 0.0084514800000000 ] - [ -0.0348715800000000, 0.0000000000000000, 0.0081767400000000 ] - [ -0.0353396000000000, 0.0000650400000000, 0.0083818100000000 ] - [ -0.0353396000000000, -0.0000650400000000, 0.0083818100000000 ] - [ 0.0352570300000000, -0.0000572700000000, -0.0086630300000000 ] - [ 0.0352570300000000, 0.0000572700000000, -0.0086630300000000 ] - [ 0.0351936500000000, 0.0000000000000000, -0.0084333100000000 ] - [ 0.0347155000000000, -0.0007500300000000, -0.0076998000000000 ] - [ 0.0347155000000000, 0.0007500300000000, -0.0076998000000000 ] - [ 0.0351932200000000, 0.0000000000000000, -0.0082582700000000 ] - [ -0.0120526000000000, 0.0211088500000000, 0.0047307300000000 ] - [ -0.0120526000000000, -0.0211088500000000, 0.0047307300000000 ] - [ 0.0134728200000000, 0.0000000000000000, -0.0009375800000000 ] - [ 0.0166620400000000, -0.0000765300000000, -0.0018107200000000 ] - [ 0.0166620400000000, 0.0000765300000000, -0.0018107200000000 ] - [ 0.0168048300000000, 0.0000000000000000, -0.0017599500000000 ] - [ -0.0171436000000000, 0.0000000000000000, 0.0017776500000000 ] - [ -0.0175243600000000, 0.0012020500000000, 0.0018854400000000 ] - [ -0.0175243600000000, -0.0012020500000000, 0.0018854400000000 ] - [ -0.0168090800000000, 0.0000000000000000, 0.0019117000000000 ] - [ -0.0168933500000000, 0.0000493300000000, 0.0019810700000000 ] - [ -0.0168933500000000, -0.0000493300000000, 0.0019810700000000 ] - [ 0.0235353100000000, -0.0000727600000000, -0.0143551500000000 ] - [ 0.0235353100000000, 0.0000727600000000, -0.0143551500000000 ] - [ 0.0234983500000000, 0.0000000000000000, -0.0143017700000000 ] - [ 0.0233856100000000, 0.0000145000000000, -0.0142953700000000 ] - [ 0.0233856100000000, -0.0000145000000000, -0.0142953700000000 ] - [ 0.0234090000000000, 0.0000000000000000, -0.0143213400000000 ] - [ -0.0233788400000000, 0.0000000000000000, 0.0141728000000000 ] - [ -0.0235388600000000, -0.0003038300000000, 0.0145555300000000 ] - [ -0.0235388600000000, 0.0003038300000000, 0.0145555300000000 ] - [ -0.0232553900000000, 0.0000000000000000, 0.0143861200000000 ] - [ -0.0232902500000000, 0.0000311700000000, 0.0143581300000000 ] - [ -0.0232902500000000, -0.0000311700000000, 0.0143581300000000 ] - [ -0.0353226000000000, -0.0000009200000000, 0.0084230100000000 ] - [ -0.0353226000000000, 0.0000009200000000, 0.0084230100000000 ] - [ -0.0353644600000000, 0.0000000000000000, 0.0084109400000000 ] - [ -0.0352754800000000, -0.0000047700000000, 0.0083346200000000 ] - [ -0.0352754800000000, 0.0000047700000000, 0.0083346200000000 ] - [ -0.0352745000000000, 0.0000000000000000, 0.0085284100000000 ] - [ 0.0353178200000000, 0.0000000000000000, -0.0084012600000000 ] - [ 0.0351952200000000, -0.0000118500000000, -0.0083778300000000 ] - [ 0.0351952200000000, 0.0000118500000000, -0.0083778300000000 ] - [ 0.0353122600000000, 0.0000000000000000, -0.0085219400000000 ] - [ 0.0353460600000000, 0.0000479400000000, -0.0084696700000000 ] - [ 0.0353460600000000, -0.0000479400000000, -0.0084696700000000 ] - [ 0.0167707400000000, 0.0000000000000000, -0.0020012500000000 ] - [ 0.0168191700000000, -0.0001934600000000, -0.0017496200000000 ] - [ 0.0168191700000000, 0.0001934600000000, -0.0017496200000000 ] - [ 0.0168437600000000, 0.0000000000000000, -0.0017522400000000 ] - [ 0.0169203400000000, 0.0000227800000000, -0.0017308800000000 ] - [ 0.0169203400000000, -0.0000227800000000, -0.0017308800000000 ] - [ -0.0177510900000000, 0.0023790400000000, 0.0029580300000000 ] - [ -0.0177510900000000, -0.0023790400000000, 0.0029580300000000 ] - [ -0.0172391900000000, 0.0000000000000000, 0.0014756100000000 ] - [ -0.0166142000000000, 0.0000929000000000, 0.0018201400000000 ] - [ -0.0166142000000000, -0.0000929000000000, 0.0018201400000000 ] - [ -0.0168635300000000, 0.0000000000000000, 0.0018942200000000 ] - [ -0.0269852000000000, 0.0003817200000000, -0.0000622700000000 ] - [ -0.0269852000000000, -0.0003817200000000, -0.0000622700000000 ] - [ -0.0271390700000000, 0.0000000000000000, 0.0027306900000000 ] - [ -0.0270743400000000, -0.0000288000000000, 0.0031664000000000 ] - [ -0.0270743400000000, 0.0000288000000000, 0.0031664000000000 ] - [ -0.0270788300000000, 0.0000000000000000, 0.0031445700000000 ] - [ 0.0264750300000000, 0.0000000000000000, -0.0025552500000000 ] - [ 0.0271307400000000, 0.0001687300000000, -0.0033467600000000 ] - [ 0.0271307400000000, -0.0001687300000000, -0.0033467600000000 ] - [ 0.0264708000000000, 0.0000000000000000, -0.0033952400000000 ] - [ 0.0272170800000000, 0.0000747700000000, -0.0032624000000000 ] - [ 0.0272170800000000, -0.0000747700000000, -0.0032624000000000 ] - [ 0.0095418600000000, 0.0008620500000000, 0.0106438000000000 ] - [ 0.0095418600000000, -0.0008620500000000, 0.0106438000000000 ] - [ 0.0107931100000000, 0.0000000000000000, 0.0092867500000000 ] - [ 0.0107422000000000, -0.0001386000000000, 0.0091037300000000 ] - [ 0.0107422000000000, 0.0001386000000000, 0.0091037300000000 ] - [ 0.0105513600000000, 0.0000000000000000, 0.0091442400000000 ] - [ -0.0104314500000000, 0.0000000000000000, -0.0092897400000000 ] - [ -0.0107467800000000, 0.0000536100000000, -0.0089490700000000 ] - [ -0.0107467800000000, -0.0000536100000000, -0.0089490700000000 ] - [ -0.0104414300000000, 0.0000000000000000, -0.0093364500000000 ] - [ -0.0102892800000000, -0.0000752900000000, -0.0095970800000000 ] - [ -0.0102892800000000, 0.0000752900000000, -0.0095970800000000 ] - [ 0.0658557200000000, 0.0000000000000000, 0.0148738100000000 ] - [ -0.0012114400000000, 0.0018968000000000, 0.0074555000000000 ] - [ -0.0012114400000000, -0.0018968000000000, 0.0074555000000000 ] - [ -0.0059700500000000, 0.0000000000000000, 0.0087258800000000 ] - [ -0.0059008800000000, 0.0000161300000000, 0.0087169200000000 ] - [ -0.0059008800000000, -0.0000161300000000, 0.0087169200000000 ] - [ 0.0057344700000000, -0.0001071600000000, -0.0087848500000000 ] - [ 0.0057344700000000, 0.0001071600000000, -0.0087848500000000 ] - [ 0.0056485400000000, 0.0000000000000000, -0.0086359800000000 ] - [ 0.0058144800000000, 0.0000984100000000, -0.0088391100000000 ] - [ 0.0058144800000000, -0.0000984100000000, -0.0088391100000000 ] - [ 0.0058436600000000, 0.0000000000000000, -0.0088195000000000 ] - [ -0.0272412300000000, 0.0000000000000000, 0.0033062800000000 ] - [ -0.0271974900000000, 0.0001351900000000, 0.0032200200000000 ] - [ -0.0271974900000000, -0.0001351900000000, 0.0032200200000000 ] - [ -0.0270255500000000, 0.0000000000000000, 0.0031611900000000 ] - [ -0.0271446300000000, 0.0000004100000000, 0.0031014100000000 ] - [ -0.0271446300000000, -0.0000004100000000, 0.0031014100000000 ] - [ 0.0271726000000000, 0.0000731200000000, -0.0030758400000000 ] - [ 0.0271726000000000, -0.0000731200000000, -0.0030758400000000 ] - [ 0.0270754400000000, 0.0000000000000000, -0.0035462900000000 ] - [ 0.0270680500000000, 0.0000615800000000, -0.0031458700000000 ] - [ 0.0270680500000000, -0.0000615800000000, -0.0031458700000000 ] - [ 0.0269436100000000, 0.0000000000000000, -0.0032476600000000 ] - [ 0.0106254100000000, 0.0000000000000000, 0.0091141600000000 ] - [ 0.0104836000000000, 0.0000275900000000, 0.0091319200000000 ] - [ 0.0104836000000000, -0.0000275900000000, 0.0091319200000000 ] - [ 0.0104425600000000, 0.0000000000000000, 0.0090647600000000 ] - [ 0.0105014400000000, 0.0001115400000000, 0.0091369700000000 ] - [ 0.0105014400000000, -0.0001115400000000, 0.0091369700000000 ] - [ -0.0104935300000000, -0.0001073100000000, -0.0092448700000000 ] - [ -0.0104935300000000, 0.0001073100000000, -0.0092448700000000 ] - [ -0.0104558000000000, 0.0000000000000000, -0.0092091200000000 ] - [ -0.0104521200000000, 0.0000463500000000, -0.0092389400000000 ] - [ -0.0104521200000000, -0.0000463500000000, -0.0092389400000000 ] - [ -0.0106657600000000, 0.0000000000000000, -0.0091597900000000 ] - [ -0.0059033400000000, -0.0000087300000000, 0.0087235900000000 ] - [ -0.0059033400000000, 0.0000087300000000, 0.0087235900000000 ] - [ -0.0065143200000000, 0.0000000000000000, 0.0085950100000000 ] - [ -0.0058836200000000, 0.0000884400000000, 0.0086353300000000 ] - [ -0.0058836200000000, -0.0000884400000000, 0.0086353300000000 ] - [ -0.0059353500000000, 0.0000000000000000, 0.0086642300000000 ] - [ 0.0061212400000000, 0.0000000000000000, -0.0084971200000000 ] - [ 0.0060867200000000, 0.0006312100000000, -0.0094896300000000 ] - [ 0.0060867200000000, -0.0006312100000000, -0.0094896300000000 ] - [ 0.0055309100000000, 0.0000000000000000, -0.0085838300000000 ] - [ 0.0058091700000000, 0.0000210900000000, -0.0085736100000000 ] - [ 0.0058091700000000, -0.0000210900000000, -0.0085736100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0234618300000000, 0.0070242900000000, -0.0142414000000000 ] - [ 0.0233472900000000, -0.0004833000000000, -0.0144737400000000 ] - [ 0.0234424500000000, -0.0005304100000000, -0.0142022200000000 ] - [ 0.0234174300000000, -0.0000081000000000, -0.0143413500000000 ] - [ 0.0234078200000000, -0.0000235600000000, -0.0143404400000000 ] - [ 0.0233746100000000, -0.0000719900000000, -0.0143412400000000 ] - [ -0.0232398400000000, 0.0001280400000000, 0.0135551000000000 ] - [ -0.0235429600000000, 0.0000791500000000, 0.0151380800000000 ] - [ -0.0234126300000000, 0.0000850000000000, 0.0143397200000000 ] - [ -0.0232799900000000, 0.0000367200000000, 0.0142788400000000 ] - [ -0.0235057600000000, -0.0000060000000000, 0.0144013700000000 ] - [ -0.0234117400000000, 0.0000842400000000, 0.0143392700000000 ] - [ -0.0352983000000000, 0.0009106200000000, 0.0084030900000000 ] - [ -0.0355551900000000, 0.0002246600000000, 0.0083194600000000 ] - [ -0.0350336000000000, 0.0001995700000000, 0.0084880400000000 ] - [ -0.0353196500000000, 0.0001668100000000, 0.0083847100000000 ] - [ -0.0352744600000000, 0.0000131600000000, 0.0083921000000000 ] - [ -0.0353177100000000, -0.0000149700000000, 0.0084122800000000 ] - [ 0.0352033500000000, 0.0000999500000000, -0.0082703000000000 ] - [ 0.0353874100000000, 0.0000721500000000, -0.0085347800000000 ] - [ 0.0353093000000000, -0.0000948000000000, -0.0083872600000000 ] - [ 0.0358913100000000, 0.0005541200000000, -0.0092744800000000 ] - [ 0.0347027000000000, 0.0005167700000000, -0.0075271800000000 ] - [ 0.0353098600000000, -0.0001831000000000, -0.0083871500000000 ] - [ -0.0063966900000000, 0.0342294500000000, 0.0068141800000000 ] - [ 0.0409639500000000, 0.0350844200000000, -0.0107053700000000 ] - [ 0.0167797400000000, 0.0000700900000000, -0.0018268900000000 ] - [ 0.0167364200000000, -0.0000185800000000, -0.0017817800000000 ] - [ 0.0168812300000000, -0.0000796200000000, -0.0018338400000000 ] - [ 0.0168003500000000, 0.0000238100000000, -0.0018308300000000 ] - [ -0.0168035700000000, -0.0010327700000000, 0.0018307900000000 ] - [ -0.0174967600000000, 0.0007811900000000, 0.0019490400000000 ] - [ -0.0161331200000000, 0.0007100900000000, 0.0016669500000000 ] - [ -0.0167992900000000, 0.0000093200000000, 0.0018301300000000 ] - [ -0.0169451500000000, 0.0000123100000000, 0.0019430500000000 ] - [ -0.0166724400000000, -0.0000494200000000, 0.0016700200000000 ] - [ 0.0233133900000000, -0.0000009300000000, -0.0143157100000000 ] - [ 0.0234700100000000, -0.0000487300000000, -0.0143654500000000 ] - [ 0.0234127500000000, 0.0001648000000000, -0.0143387500000000 ] - [ 0.0233389100000000, -0.0000032700000000, -0.0143562100000000 ] - [ 0.0234468700000000, -0.0000514900000000, -0.0143266400000000 ] - [ 0.0234155800000000, 0.0000437400000000, -0.0143404600000000 ] - [ -0.0234144800000000, 0.0001433800000000, 0.0143414600000000 ] - [ -0.0233776800000000, 0.0000031500000000, 0.0146645800000000 ] - [ -0.0234096900000000, -0.0000476400000000, 0.0140175600000000 ] - [ -0.0234141500000000, 0.0000581300000000, 0.0143385400000000 ] - [ -0.0233581300000000, -0.0000439900000000, 0.0143790000000000 ] - [ -0.0234257600000000, -0.0000931500000000, 0.0143014100000000 ] - [ -0.0352141800000000, 0.0001485300000000, 0.0084207600000000 ] - [ -0.0353778200000000, 0.0001189200000000, 0.0083848600000000 ] - [ -0.0353110700000000, -0.0003792500000000, 0.0083874000000000 ] - [ -0.0352428200000000, 0.0000416200000000, 0.0084036600000000 ] - [ -0.0353536600000000, 0.0000117500000000, 0.0084047700000000 ] - [ -0.0353118400000000, -0.0001905900000000, 0.0083885500000000 ] - [ 0.0353104200000000, -0.0001530300000000, -0.0083888700000000 ] - [ 0.0353071100000000, 0.0001190500000000, -0.0085023000000000 ] - [ 0.0352899000000000, 0.0000897600000000, -0.0083054700000000 ] - [ 0.0353094200000000, 0.0000060900000000, -0.0083876500000000 ] - [ 0.0351510600000000, 0.0000579200000000, -0.0083506500000000 ] - [ 0.0354408500000000, 0.0000293900000000, -0.0084532700000000 ] - [ 0.0167985900000000, 0.0003420700000000, -0.0018330300000000 ] - [ 0.0167217700000000, 0.0000626700000000, -0.0018731900000000 ] - [ 0.0168934800000000, 0.0000001800000000, -0.0017390800000000 ] - [ 0.0167994300000000, 0.0000936900000000, -0.0018303400000000 ] - [ 0.0168817500000000, -0.0000596400000000, -0.0018252700000000 ] - [ 0.0167350200000000, -0.0001207400000000, -0.0017893500000000 ] - [ -0.0169397500000000, -0.0001000500000000, 0.0013326600000000 ] - [ -0.0166806900000000, -0.0001407700000000, 0.0022807300000000 ] - [ -0.0167992200000000, 0.0005290700000000, 0.0018292100000000 ] - [ -0.0167779800000000, 0.0001059700000000, 0.0017083800000000 ] - [ -0.0168380500000000, 0.0000449600000000, 0.0019075000000000 ] - [ -0.0167996300000000, -0.0000073300000000, 0.0018299500000000 ] - [ -0.0273264500000000, -0.0000999100000000, 0.0068837700000000 ] - [ -0.0269186800000000, -0.0002365300000000, -0.0006352700000000 ] - [ -0.0270841900000000, 0.0001916600000000, 0.0031418700000000 ] - [ -0.0272405300000000, -0.0000433700000000, 0.0031038100000000 ] - [ -0.0269808500000000, -0.0001878100000000, 0.0031582800000000 ] - [ -0.0270807600000000, 0.0002060900000000, 0.0031451500000000 ] - [ 0.0270878600000000, 0.0003026700000000, -0.0031440100000000 ] - [ 0.0271590600000000, 0.0000616600000000, -0.0031392100000000 ] - [ 0.0270651900000000, -0.0000829300000000, -0.0031204900000000 ] - [ 0.0270806200000000, 0.0003948600000000, -0.0031470500000000 ] - [ 0.0272971500000000, 0.0000258000000000, -0.0030978300000000 ] - [ 0.0269239700000000, -0.0001254900000000, -0.0031641700000000 ] - [ 0.0096798500000000, -0.0004997300000000, 0.0103267200000000 ] - [ 0.0114699700000000, -0.0006001300000000, 0.0080268600000000 ] - [ 0.0105360800000000, 0.0000592600000000, 0.0091445200000000 ] - [ 0.0106535800000000, -0.0000668200000000, 0.0092558000000000 ] - [ 0.0104777000000000, -0.0001845800000000, 0.0091069800000000 ] - [ 0.0105404100000000, 0.0000666500000000, 0.0091418600000000 ] - [ -0.0105355700000000, 0.0003560200000000, -0.0091424900000000 ] - [ -0.0107758100000000, 0.0003217800000000, -0.0091682400000000 ] - [ -0.0103620000000000, 0.0001963500000000, -0.0091914100000000 ] - [ -0.0105370400000000, 0.0002238500000000, -0.0091414900000000 ] - [ -0.0104784400000000, 0.0000441200000000, -0.0096560000000000 ] - [ -0.0106579300000000, -0.0000858500000000, -0.0087051300000000 ] - [ -0.0069218000000000, -0.0873749800000000, 0.0088490200000000 ] - [ -0.0040170800000000, 0.0037003400000000, 0.0083493200000000 ] - [ -0.0077633900000000, 0.0034911300000000, 0.0090693500000000 ] - [ -0.0059258200000000, -0.0000336700000000, 0.0087009600000000 ] - [ -0.0059350100000000, 0.0000272100000000, 0.0086680900000000 ] - [ -0.0058783400000000, -0.0001079800000000, 0.0087518200000000 ] - [ 0.0060414000000000, 0.0004532300000000, -0.0084172900000000 ] - [ 0.0057578200000000, 0.0003434700000000, -0.0090017600000000 ] - [ 0.0059267900000000, 0.0000647600000000, -0.0086951500000000 ] - [ 0.0058510700000000, 0.0000768200000000, -0.0086223000000000 ] - [ 0.0059629500000000, -0.0000568500000000, -0.0087984100000000 ] - [ 0.0059273400000000, 0.0001359900000000, -0.0086950300000000 ] - [ -0.0270836500000000, 0.0001733300000000, 0.0031422700000000 ] - [ -0.0271854800000000, 0.0000342100000000, 0.0030175700000000 ] - [ -0.0270392900000000, -0.0001099400000000, 0.0032397600000000 ] - [ -0.0270797800000000, 0.0001766500000000, 0.0031432600000000 ] - [ -0.0271329200000000, -0.0000155500000000, 0.0031612100000000 ] - [ -0.0270896900000000, -0.0001619600000000, 0.0030990500000000 ] - [ 0.0271285700000000, 0.0000581200000000, -0.0031416500000000 ] - [ 0.0270944000000000, -0.0000911900000000, -0.0031151200000000 ] - [ 0.0270840900000000, -0.0002983700000000, -0.0031403700000000 ] - [ 0.0271465200000000, 0.0000305900000000, -0.0031245900000000 ] - [ 0.0270758400000000, -0.0001177800000000, -0.0031346100000000 ] - [ 0.0270823400000000, 0.0003193800000000, -0.0031419300000000 ] - [ 0.0105391000000000, 0.0003662800000000, 0.0091416500000000 ] - [ 0.0105413200000000, 0.0001150700000000, 0.0092074500000000 ] - [ 0.0105978600000000, -0.0000039000000000, 0.0091516500000000 ] - [ 0.0105353400000000, 0.0001181500000000, 0.0091422000000000 ] - [ 0.0104832800000000, 0.0000083500000000, 0.0093349300000000 ] - [ 0.0106486200000000, -0.0001103400000000, 0.0090250100000000 ] - [ -0.0105062700000000, -0.0000372500000000, -0.0092931200000000 ] - [ -0.0106286100000000, -0.0001595500000000, -0.0090708700000000 ] - [ -0.0105366900000000, 0.0001116400000000, -0.0091424800000000 ] - [ -0.0104063700000000, 0.0000093300000000, -0.0092700500000000 ] - [ -0.0107239500000000, -0.0001092700000000, -0.0090877500000000 ] - [ -0.0105396400000000, 0.0001471500000000, -0.0091424800000000 ] - [ -0.0059640300000000, 0.0001174900000000, 0.0087258200000000 ] - [ -0.0058497000000000, -0.0000184400000000, 0.0086976400000000 ] - [ -0.0059290900000000, 0.0001490800000000, 0.0086985500000000 ] - [ -0.0058654300000000, 0.0000959100000000, 0.0087312300000000 ] - [ -0.0059485500000000, -0.0000393200000000, 0.0086898900000000 ] - [ -0.0059266700000000, 0.0001622300000000, 0.0086967600000000 ] - [ 0.0059241400000000, -0.0001000400000000, -0.0086994700000000 ] - [ 0.0053509800000000, -0.0004003000000000, -0.0090799900000000 ] - [ 0.0064733600000000, -0.0005411100000000, -0.0083402100000000 ] - [ 0.0059285300000000, -0.0001244000000000, -0.0086961600000000 ] - [ 0.0059378600000000, 0.0000654900000000, -0.0088153900000000 ] - [ 0.0058766500000000, -0.0000703900000000, -0.0086063800000000 ]- atom: 97 displacement: [ -0.0019573415478548, 0.0000000000000000, 0.0098065699439224 ] forces: - [ 0.0326989400000000, 0.0000000000000000, 0.0408603400000000 ] - [ 0.0229640500000000, -0.0001884600000000, -0.0138578900000000 ] - [ 0.0229640500000000, 0.0001884600000000, -0.0138578900000000 ] - [ 0.0230827700000000, 0.0000000000000000, -0.0139555100000000 ] - [ 0.0233995000000000, 0.0000483500000000, -0.0143101900000000 ] - [ 0.0233995000000000, -0.0000483500000000, -0.0143101900000000 ] - [ -0.0240035900000000, -0.0008581000000000, 0.0149108000000000 ] - [ -0.0240035900000000, 0.0008581000000000, 0.0149108000000000 ] - [ -0.0235599300000000, 0.0000000000000000, 0.0142107700000000 ] - [ -0.0237746300000000, -0.0003948700000000, 0.0141621300000000 ] - [ -0.0237746300000000, 0.0003948700000000, 0.0141621300000000 ] - [ -0.0235856000000000, 0.0000000000000000, 0.0143295600000000 ] - [ -0.0335579700000000, 0.0000000000000000, 0.0118645500000000 ] - [ -0.0360034100000000, 0.0007331900000000, 0.0085277900000000 ] - [ -0.0360034100000000, -0.0007331900000000, 0.0085277900000000 ] - [ -0.0354347500000000, 0.0000000000000000, 0.0102596200000000 ] - [ -0.0353784100000000, 0.0000147200000000, 0.0084178400000000 ] - [ -0.0353784100000000, -0.0000147200000000, 0.0084178400000000 ] - [ 0.0354229100000000, 0.0002704400000000, -0.0081554200000000 ] - [ 0.0354229100000000, -0.0002704400000000, -0.0081554200000000 ] - [ 0.0352589700000000, 0.0000000000000000, -0.0084452300000000 ] - [ 0.0354075200000000, 0.0004607900000000, -0.0079683500000000 ] - [ 0.0354075200000000, -0.0004607900000000, -0.0079683500000000 ] - [ 0.0350775900000000, 0.0000000000000000, -0.0083933200000000 ] - [ 0.0052249200000000, 0.0110129300000000, 0.0096854000000000 ] - [ 0.0052249200000000, -0.0110129300000000, 0.0096854000000000 ] - [ 0.0150991700000000, 0.0000000000000000, -0.0016009400000000 ] - [ 0.0166031400000000, 0.0000487800000000, -0.0017154900000000 ] - [ 0.0166031400000000, -0.0000487800000000, -0.0017154900000000 ] - [ 0.0167549400000000, 0.0000000000000000, -0.0018115500000000 ] - [ -0.0168986300000000, 0.0000000000000000, 0.0019311500000000 ] - [ -0.0169584800000000, 0.0006746800000000, 0.0022067300000000 ] - [ -0.0169584800000000, -0.0006746800000000, 0.0022067300000000 ] - [ -0.0168549200000000, 0.0000000000000000, 0.0018660300000000 ] - [ -0.0169659300000000, 0.0001245000000000, 0.0020167800000000 ] - [ -0.0169659300000000, -0.0001245000000000, 0.0020167800000000 ] - [ 0.0234546100000000, -0.0000809600000000, -0.0142691600000000 ] - [ 0.0234546100000000, 0.0000809600000000, -0.0142691600000000 ] - [ 0.0234941600000000, 0.0000000000000000, -0.0145254700000000 ] - [ 0.0233822600000000, 0.0000180700000000, -0.0143475300000000 ] - [ 0.0233822600000000, -0.0000180700000000, -0.0143475300000000 ] - [ 0.0234445500000000, 0.0000000000000000, -0.0144070800000000 ] - [ -0.0233852800000000, 0.0000000000000000, 0.0138961300000000 ] - [ -0.0231429300000000, 0.0003198100000000, 0.0136782900000000 ] - [ -0.0231429300000000, -0.0003198100000000, 0.0136782900000000 ] - [ -0.0232298900000000, 0.0000000000000000, 0.0142843400000000 ] - [ -0.0232654000000000, 0.0000396200000000, 0.0142294300000000 ] - [ -0.0232654000000000, -0.0000396200000000, 0.0142294300000000 ] - [ -0.0351325500000000, 0.0000715900000000, 0.0084545500000000 ] - [ -0.0351325500000000, -0.0000715900000000, 0.0084545500000000 ] - [ -0.0354186400000000, 0.0000000000000000, 0.0084904500000000 ] - [ -0.0352354600000000, -0.0000107000000000, 0.0083353000000000 ] - [ -0.0352354600000000, 0.0000107000000000, 0.0083353000000000 ] - [ -0.0352595700000000, 0.0000000000000000, 0.0082625800000000 ] - [ 0.0350865400000000, 0.0000000000000000, -0.0083496200000000 ] - [ 0.0352307200000000, 0.0001229800000000, -0.0084464600000000 ] - [ 0.0352307200000000, -0.0001229800000000, -0.0084464600000000 ] - [ 0.0354144200000000, 0.0000000000000000, -0.0083646800000000 ] - [ 0.0354000400000000, 0.0001770100000000, -0.0083478800000000 ] - [ 0.0354000400000000, -0.0001770100000000, -0.0083478800000000 ] - [ 0.0166913500000000, 0.0000000000000000, -0.0019407100000000 ] - [ 0.0167194400000000, -0.0001622600000000, -0.0020982600000000 ] - [ 0.0167194400000000, 0.0001622600000000, -0.0020982600000000 ] - [ 0.0167967500000000, 0.0000000000000000, -0.0018665300000000 ] - [ 0.0168526300000000, -0.0000163000000000, -0.0018175800000000 ] - [ 0.0168526300000000, 0.0000163000000000, -0.0018175800000000 ] - [ -0.0162658500000000, -0.0021667500000000, 0.0000461600000000 ] - [ -0.0162658500000000, 0.0021667500000000, 0.0000461600000000 ] - [ -0.0165157600000000, 0.0000000000000000, 0.0015578900000000 ] - [ -0.0167674600000000, 0.0000340100000000, 0.0012526000000000 ] - [ -0.0167674600000000, -0.0000340100000000, 0.0012526000000000 ] - [ -0.0168895100000000, 0.0000000000000000, 0.0018071700000000 ] - [ -0.0268052600000000, 0.0005365000000000, 0.0027862300000000 ] - [ -0.0268052600000000, -0.0005365000000000, 0.0027862300000000 ] - [ -0.0266694400000000, 0.0000000000000000, 0.0029358900000000 ] - [ -0.0270781400000000, 0.0001328600000000, 0.0032304600000000 ] - [ -0.0270781400000000, -0.0001328600000000, 0.0032304600000000 ] - [ -0.0270543900000000, 0.0000000000000000, 0.0032116100000000 ] - [ 0.0273713400000000, 0.0000000000000000, -0.0014854900000000 ] - [ 0.0272781400000000, 0.0000883500000000, -0.0031482500000000 ] - [ 0.0272781400000000, -0.0000883500000000, -0.0031482500000000 ] - [ 0.0262820200000000, 0.0000000000000000, -0.0029126100000000 ] - [ 0.0273516700000000, -0.0001970700000000, -0.0031620100000000 ] - [ 0.0273516700000000, 0.0001970700000000, -0.0031620100000000 ] - [ 0.0091718000000000, 0.0024541800000000, 0.0099580100000000 ] - [ 0.0091718000000000, -0.0024541800000000, 0.0099580100000000 ] - [ 0.0108339700000000, 0.0000000000000000, 0.0093448600000000 ] - [ 0.0106682200000000, 0.0002480800000000, 0.0092039500000000 ] - [ 0.0106682200000000, -0.0002480800000000, 0.0092039500000000 ] - [ 0.0106036500000000, 0.0000000000000000, 0.0092547900000000 ] - [ -0.0105111000000000, 0.0000000000000000, -0.0092186500000000 ] - [ -0.0104008200000000, 0.0001130400000000, -0.0093299000000000 ] - [ -0.0104008200000000, -0.0001130400000000, -0.0093299000000000 ] - [ -0.0105293200000000, 0.0000000000000000, -0.0091820400000000 ] - [ -0.0106292100000000, 0.0005069300000000, -0.0094575600000000 ] - [ -0.0106292100000000, -0.0005069300000000, -0.0094575600000000 ] - [ 0.0070455300000000, 0.0000000000000000, -0.0789987500000000 ] - [ -0.0037053100000000, 0.0007913200000000, 0.0077757300000000 ] - [ -0.0037053100000000, -0.0007913200000000, 0.0077757300000000 ] - [ -0.0059965900000000, 0.0000000000000000, 0.0094562100000000 ] - [ -0.0059119500000000, 0.0001126400000000, 0.0086931500000000 ] - [ -0.0059119500000000, -0.0001126400000000, 0.0086931500000000 ] - [ 0.0059786900000000, 0.0003405300000000, -0.0092442600000000 ] - [ 0.0059786900000000, -0.0003405300000000, -0.0092442600000000 ] - [ 0.0058082300000000, 0.0000000000000000, -0.0086529200000000 ] - [ 0.0060218300000000, 0.0001750800000000, -0.0088529900000000 ] - [ 0.0060218300000000, -0.0001750800000000, -0.0088529900000000 ] - [ 0.0060387300000000, 0.0000000000000000, -0.0088080200000000 ] - [ -0.0267753600000000, 0.0000000000000000, 0.0033390300000000 ] - [ -0.0271029200000000, 0.0002019200000000, 0.0033079800000000 ] - [ -0.0271029200000000, -0.0002019200000000, 0.0033079800000000 ] - [ -0.0270194400000000, 0.0000000000000000, 0.0030914900000000 ] - [ -0.0271270800000000, 0.0000527200000000, 0.0032010200000000 ] - [ -0.0271270800000000, -0.0000527200000000, 0.0032010200000000 ] - [ 0.0270240700000000, 0.0000007000000000, -0.0030124300000000 ] - [ 0.0270240700000000, -0.0000007000000000, -0.0030124300000000 ] - [ 0.0269122600000000, 0.0000000000000000, -0.0026681300000000 ] - [ 0.0269979600000000, 0.0000579700000000, -0.0031203900000000 ] - [ 0.0269979600000000, -0.0000579700000000, -0.0031203900000000 ] - [ 0.0270480200000000, 0.0000000000000000, -0.0031007200000000 ] - [ 0.0105892700000000, 0.0000000000000000, 0.0090953300000000 ] - [ 0.0105940600000000, 0.0000874300000000, 0.0090127600000000 ] - [ 0.0105940600000000, -0.0000874300000000, 0.0090127600000000 ] - [ 0.0104913400000000, 0.0000000000000000, 0.0092805400000000 ] - [ 0.0104534900000000, 0.0000208900000000, 0.0093036300000000 ] - [ 0.0104534900000000, -0.0000208900000000, 0.0093036300000000 ] - [ -0.0104523000000000, 0.0003799700000000, -0.0093003900000000 ] - [ -0.0104523000000000, -0.0003799700000000, -0.0093003900000000 ] - [ -0.0105828400000000, 0.0000000000000000, -0.0091164200000000 ] - [ -0.0107476100000000, 0.0000949900000000, -0.0085971300000000 ] - [ -0.0107476100000000, -0.0000949900000000, -0.0085971300000000 ] - [ -0.0105719400000000, 0.0000000000000000, -0.0091964500000000 ] - [ -0.0059223300000000, 0.0000550000000000, 0.0088040800000000 ] - [ -0.0059223300000000, -0.0000550000000000, 0.0088040800000000 ] - [ -0.0059719900000000, 0.0000000000000000, 0.0093337000000000 ] - [ -0.0058266800000000, 0.0000656100000000, 0.0086336000000000 ] - [ -0.0058266800000000, -0.0000656100000000, 0.0086336000000000 ] - [ -0.0058957200000000, 0.0000000000000000, 0.0086699200000000 ] - [ 0.0057404100000000, 0.0000000000000000, -0.0080705900000000 ] - [ 0.0066566400000000, -0.0001685300000000, -0.0075604100000000 ] - [ 0.0066566400000000, 0.0001685300000000, -0.0075604100000000 ] - [ 0.0057142200000000, 0.0000000000000000, -0.0081813600000000 ] - [ 0.0057401500000000, -0.0000311500000000, -0.0084050400000000 ] - [ 0.0057401500000000, 0.0000311500000000, -0.0084050400000000 ]- atom: 97 displacement: [ 0.0019573415478548, 0.0000000000000000, -0.0098065699439224 ] forces: - [ 0.0133825400000000, 0.0000000000000000, -0.0713983200000000 ] - [ 0.0238199600000000, 0.0002434700000000, -0.0148217600000000 ] - [ 0.0238199600000000, -0.0002434700000000, -0.0148217600000000 ] - [ 0.0237325400000000, 0.0000000000000000, -0.0147176200000000 ] - [ 0.0233829400000000, 0.0000002700000000, -0.0143716200000000 ] - [ 0.0233829400000000, -0.0000002700000000, -0.0143716200000000 ] - [ -0.0227972200000000, 0.0008802800000000, 0.0137745400000000 ] - [ -0.0227972200000000, -0.0008802800000000, 0.0137745400000000 ] - [ -0.0232726600000000, 0.0000000000000000, 0.0144647800000000 ] - [ -0.0230000800000000, 0.0004546800000000, 0.0145228400000000 ] - [ -0.0230000800000000, -0.0004546800000000, 0.0145228400000000 ] - [ -0.0232368200000000, 0.0000000000000000, 0.0143468100000000 ] - [ -0.0370742500000000, 0.0000000000000000, 0.0047807100000000 ] - [ -0.0345806000000000, -0.0007134700000000, 0.0082761600000000 ] - [ -0.0345806000000000, 0.0007134700000000, 0.0082761600000000 ] - [ -0.0351784200000000, 0.0000000000000000, 0.0065670700000000 ] - [ -0.0352163100000000, 0.0000154600000000, 0.0083886000000000 ] - [ -0.0352163100000000, -0.0000154600000000, 0.0083886000000000 ] - [ 0.0351637600000000, -0.0002390700000000, -0.0086412200000000 ] - [ 0.0351637600000000, 0.0002390700000000, -0.0086412200000000 ] - [ 0.0353592800000000, 0.0000000000000000, -0.0083290300000000 ] - [ 0.0351910100000000, -0.0004278900000000, -0.0088416200000000 ] - [ 0.0351910100000000, 0.0004278900000000, -0.0088416200000000 ] - [ 0.0355439300000000, 0.0000000000000000, -0.0083832600000000 ] - [ 0.0283382600000000, -0.0109868900000000, -0.0132014900000000 ] - [ 0.0283382600000000, 0.0109868900000000, -0.0132014900000000 ] - [ 0.0185055700000000, 0.0000000000000000, -0.0020696800000000 ] - [ 0.0170125900000000, 0.0000133500000000, -0.0018953000000000 ] - [ 0.0170125900000000, -0.0000133500000000, -0.0018953000000000 ] - [ 0.0168439200000000, 0.0000000000000000, -0.0018492600000000 ] - [ -0.0166983800000000, 0.0000000000000000, 0.0017309200000000 ] - [ -0.0166595900000000, -0.0006180100000000, 0.0014204000000000 ] - [ -0.0166595900000000, 0.0006180100000000, 0.0014204000000000 ] - [ -0.0167405200000000, 0.0000000000000000, 0.0017939000000000 ] - [ -0.0166499500000000, -0.0000639800000000, 0.0015966300000000 ] - [ -0.0166499500000000, 0.0000639800000000, 0.0015966300000000 ] - [ 0.0233296200000000, 0.0001308000000000, -0.0144114000000000 ] - [ 0.0233296200000000, -0.0001308000000000, -0.0144114000000000 ] - [ 0.0233340400000000, 0.0000000000000000, -0.0141538800000000 ] - [ 0.0234031900000000, 0.0000296100000000, -0.0143355800000000 ] - [ 0.0234031900000000, -0.0000296100000000, -0.0143355800000000 ] - [ 0.0233855200000000, 0.0000000000000000, -0.0142748900000000 ] - [ -0.0234441000000000, 0.0000000000000000, 0.0147832500000000 ] - [ -0.0236413500000000, -0.0002761800000000, 0.0150058200000000 ] - [ -0.0236413500000000, 0.0002761800000000, 0.0150058200000000 ] - [ -0.0236038300000000, 0.0000000000000000, 0.0143953900000000 ] - [ -0.0235220500000000, 0.0000078100000000, 0.0144524200000000 ] - [ -0.0235220500000000, -0.0000078100000000, 0.0144524200000000 ] - [ -0.0354632000000000, -0.0000417400000000, 0.0083500200000000 ] - [ -0.0354632000000000, 0.0000417400000000, 0.0083500200000000 ] - [ -0.0352007100000000, 0.0000000000000000, 0.0082859900000000 ] - [ -0.0353620800000000, 0.0000398200000000, 0.0084745100000000 ] - [ -0.0353620800000000, -0.0000398200000000, 0.0084745100000000 ] - [ -0.0353641200000000, 0.0000000000000000, 0.0085171900000000 ] - [ 0.0355341300000000, 0.0000000000000000, -0.0084264800000000 ] - [ 0.0353611200000000, -0.0000909300000000, -0.0083582700000000 ] - [ 0.0353611200000000, 0.0000909300000000, -0.0083582700000000 ] - [ 0.0352053500000000, 0.0000000000000000, -0.0084088500000000 ] - [ 0.0351940300000000, -0.0001478700000000, -0.0084585800000000 ] - [ 0.0351940300000000, 0.0001478700000000, -0.0084585800000000 ] - [ 0.0169082400000000, 0.0000000000000000, -0.0017180200000000 ] - [ 0.0168980000000000, 0.0002238300000000, -0.0015121700000000 ] - [ 0.0168980000000000, -0.0002238300000000, -0.0015121700000000 ] - [ 0.0167980700000000, 0.0000000000000000, -0.0017956700000000 ] - [ 0.0167606400000000, 0.0000767200000000, -0.0017978300000000 ] - [ 0.0167606400000000, -0.0000767200000000, -0.0017978300000000 ] - [ -0.0173508600000000, 0.0022516000000000, 0.0035762500000000 ] - [ -0.0173508600000000, -0.0022516000000000, 0.0035762500000000 ] - [ -0.0170820600000000, 0.0000000000000000, 0.0021017300000000 ] - [ -0.0168475300000000, 0.0000223000000000, 0.0023593300000000 ] - [ -0.0168475300000000, -0.0000223000000000, 0.0023593300000000 ] - [ -0.0167087200000000, 0.0000000000000000, 0.0018532600000000 ] - [ -0.0274219000000000, -0.0003999700000000, 0.0034788100000000 ] - [ -0.0274219000000000, 0.0003999700000000, 0.0034788100000000 ] - [ -0.0274976300000000, 0.0000000000000000, 0.0033440000000000 ] - [ -0.0271440300000000, 0.0000127200000000, 0.0030261000000000 ] - [ -0.0271440300000000, -0.0000127200000000, 0.0030261000000000 ] - [ -0.0271091700000000, 0.0000000000000000, 0.0030768100000000 ] - [ 0.0267945700000000, 0.0000000000000000, -0.0047539500000000 ] - [ 0.0269481700000000, 0.0000597200000000, -0.0031087600000000 ] - [ 0.0269481700000000, -0.0000597200000000, -0.0031087600000000 ] - [ 0.0279214500000000, 0.0000000000000000, -0.0034028800000000 ] - [ 0.0268628200000000, 0.0003468300000000, -0.0030945100000000 ] - [ 0.0268628200000000, -0.0003468300000000, -0.0030945100000000 ] - [ 0.0119921000000000, -0.0023619100000000, 0.0083671400000000 ] - [ 0.0119921000000000, 0.0023619100000000, 0.0083671400000000 ] - [ 0.0102389400000000, 0.0000000000000000, 0.0089399900000000 ] - [ 0.0104707600000000, -0.0001292700000000, 0.0091517400000000 ] - [ 0.0104707600000000, 0.0001292700000000, 0.0091517400000000 ] - [ 0.0104722500000000, 0.0000000000000000, 0.0090294300000000 ] - [ -0.0105654200000000, 0.0000000000000000, -0.0090658300000000 ] - [ -0.0107343100000000, 0.0000141900000000, -0.0090301400000000 ] - [ -0.0107343100000000, -0.0000141900000000, -0.0090301400000000 ] - [ -0.0105469500000000, 0.0000000000000000, -0.0090992700000000 ] - [ -0.0105083100000000, -0.0003807300000000, -0.0089038600000000 ] - [ -0.0105083100000000, 0.0003807300000000, -0.0089038600000000 ] - [ -0.0180682400000000, 0.0000000000000000, 0.0981824900000000 ] - [ -0.0081147500000000, -0.0006673300000000, 0.0096421100000000 ] - [ -0.0081147500000000, 0.0006673300000000, 0.0096421100000000 ] - [ -0.0058627600000000, 0.0000000000000000, 0.0079371600000000 ] - [ -0.0059039200000000, 0.0000226100000000, 0.0087285100000000 ] - [ -0.0059039200000000, -0.0000226100000000, 0.0087285100000000 ] - [ 0.0058509600000000, -0.0001970800000000, -0.0082019300000000 ] - [ 0.0058509600000000, 0.0001970800000000, -0.0082019300000000 ] - [ 0.0060420400000000, 0.0000000000000000, -0.0087380900000000 ] - [ 0.0057915900000000, -0.0000401600000000, -0.0085680200000000 ] - [ 0.0057915900000000, 0.0000401600000000, -0.0085680200000000 ] - [ 0.0058166800000000, 0.0000000000000000, -0.0085838400000000 ] - [ -0.0273903000000000, 0.0000000000000000, 0.0029410600000000 ] - [ -0.0271195600000000, -0.0000555600000000, 0.0029453100000000 ] - [ -0.0271195600000000, 0.0000555600000000, 0.0029453100000000 ] - [ -0.0271455100000000, 0.0000000000000000, 0.0031954400000000 ] - [ -0.0270964100000000, 0.0000910500000000, 0.0030612400000000 ] - [ -0.0270964100000000, -0.0000910500000000, 0.0030612400000000 ] - [ 0.0271979100000000, 0.0001449700000000, -0.0032433400000000 ] - [ 0.0271979100000000, -0.0001449700000000, -0.0032433400000000 ] - [ 0.0272541700000000, 0.0000000000000000, -0.0036156800000000 ] - [ 0.0272250000000000, 0.0000897100000000, -0.0031397800000000 ] - [ 0.0272250000000000, -0.0000897100000000, -0.0031397800000000 ] - [ 0.0271218900000000, 0.0000000000000000, -0.0031858200000000 ] - [ 0.0104839700000000, 0.0000000000000000, 0.0091906900000000 ] - [ 0.0105421700000000, 0.0000275000000000, 0.0093505000000000 ] - [ 0.0105421700000000, -0.0000275000000000, 0.0093505000000000 ] - [ 0.0105840900000000, 0.0000000000000000, 0.0090026600000000 ] - [ 0.0106806000000000, 0.0000973000000000, 0.0090561300000000 ] - [ 0.0106806000000000, -0.0000973000000000, 0.0090561300000000 ] - [ -0.0106853500000000, -0.0002554400000000, -0.0090631000000000 ] - [ -0.0106853500000000, 0.0002554400000000, -0.0090631000000000 ] - [ -0.0104954000000000, 0.0000000000000000, -0.0091674300000000 ] - [ -0.0103984200000000, 0.0000297900000000, -0.0097568000000000 ] - [ -0.0103984200000000, -0.0000297900000000, -0.0097568000000000 ] - [ -0.0105016700000000, 0.0000000000000000, -0.0090866300000000 ] - [ -0.0058916100000000, 0.0000780400000000, 0.0086145800000000 ] - [ -0.0058916100000000, -0.0000780400000000, 0.0086145800000000 ] - [ -0.0058825200000000, 0.0000000000000000, 0.0080537700000000 ] - [ -0.0059902700000000, 0.0000679900000000, 0.0087903600000000 ] - [ -0.0059902700000000, -0.0000679900000000, 0.0087903600000000 ] - [ -0.0059618600000000, 0.0000000000000000, 0.0087271100000000 ] - [ 0.0061127800000000, 0.0000000000000000, -0.0093202800000000 ] - [ 0.0051626600000000, 0.0003125500000000, -0.0098699900000000 ] - [ 0.0051626600000000, -0.0003125500000000, -0.0098699900000000 ] - [ 0.0061404600000000, 0.0000000000000000, -0.0092134700000000 ] - [ 0.0060776000000000, 0.0001663000000000, -0.0090247200000000 ] - [ 0.0060776000000000, -0.0001663000000000, -0.0090247200000000 ]