# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c87c3643-2654-422d-8ed9-737578976f8a/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 Cs3NaPb4 / Cmcm (63) / materials id 630851](https://mdr.nims.go.jp/datasets/1e8e69e5-eb86-4813-b33f-198534083bac) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.475951635000000, -8.749845629999999, 0.000000000000000 ] # a - [ 3.475951635000000, 8.749845629999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.020803790000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.613045540000000, 0.386954460000000, 0.560138090000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.613045540000000, 0.386954460000000, 0.939861910000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.386954460000000, 0.613045540000000, 0.439861910000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.386954460000000, 0.613045540000000, 0.060138090000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.765040590000000, 0.234959410000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.234959410000000, 0.765040590000000, 0.750000000000000 ] mass: 132.905452 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Pb # 9 coordinates: [ 0.292341300000000, 0.192283580000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.828508090000000, 0.171491910000000, 0.887317220000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.828508090000000, 0.171491910000000, 0.612682780000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.192283580000000, 0.292341300000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.707658700000000, 0.807716420000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.171491910000000, 0.828508090000000, 0.387317220000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.807716420000000, 0.707658700000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.171491910000000, 0.828508090000000, 0.112682780000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.143845499737513, -0.057143865291255, 0.000000000000000 ] # a* - [ 0.143845499737513, 0.057143865291255, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.090737483313819 ] # c*unit_cell: lattice: - [ 6.951903270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.499691259999999, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.020803790000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.386954460000000, 0.560138090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.386954460000000, 0.939861910000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.113045540000000, 0.439861910000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.113045540000000, 0.060138090000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.234959410000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.265040590000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.886954460000000, 0.560138090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.886954460000000, 0.939861910000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.613045540000000, 0.439861910000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.613045540000000, 0.060138090000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.734959410000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.765040590000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Pb # 17 coordinates: [ 0.742312440000000, 0.449971140000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.000000000000000, 0.171491910000000, 0.887317220000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.000000000000000, 0.171491910000000, 0.612682780000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.242312440000000, 0.050028860000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.757687560000000, 0.050028860000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.500000000000000, 0.328508090000000, 0.387317220000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.257687560000000, 0.449971140000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.328508090000000, 0.112682780000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.242312440000000, 0.949971140000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.671491910000000, 0.887317220000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 27 coordinates: [ 0.500000000000000, 0.671491910000000, 0.612682780000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 28 coordinates: [ 0.742312440000000, 0.550028860000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 29 coordinates: [ 0.257687560000000, 0.550028860000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 30 coordinates: [ 0.000000000000000, 0.828508090000000, 0.387317220000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 31 coordinates: [ 0.757687560000000, 0.949971140000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 32 coordinates: [ 0.000000000000000, 0.828508090000000, 0.112682780000000 ] mass: 207.200000 reduced_to: 24supercell: lattice: - [ 13.903806540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.499691259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.041607580000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.386954460000000, 0.280069045000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.386954460000000, 0.280069045000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.386954460000000, 0.780069045000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.386954460000000, 0.780069045000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.386954460000000, 0.469930955000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.386954460000000, 0.469930955000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.386954460000000, 0.969930955000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.386954460000000, 0.969930955000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.113045540000000, 0.219930955000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.113045540000000, 0.219930955000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.113045540000000, 0.719930955000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.113045540000000, 0.719930955000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.113045540000000, 0.030069045000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.113045540000000, 0.030069045000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.113045540000000, 0.530069045000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.113045540000000, 0.530069045000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.234959410000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.234959410000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.234959410000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.234959410000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.250000000000000, 0.265040590000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.750000000000000, 0.265040590000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.250000000000000, 0.265040590000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.750000000000000, 0.265040590000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.886954460000000, 0.280069045000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.750000000000000, 0.886954460000000, 0.280069045000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.886954460000000, 0.780069045000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.750000000000000, 0.886954460000000, 0.780069045000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.886954460000000, 0.469930955000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.886954460000000, 0.469930955000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.886954460000000, 0.969930955000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.886954460000000, 0.969930955000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 33 coordinates: [ 0.000000000000000, 0.613045540000000, 0.219930955000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 34 coordinates: [ 0.500000000000000, 0.613045540000000, 0.219930955000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 35 coordinates: [ 0.000000000000000, 0.613045540000000, 0.719930955000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 36 coordinates: [ 0.500000000000000, 0.613045540000000, 0.719930955000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 37 coordinates: [ 0.000000000000000, 0.613045540000000, 0.030069045000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 38 coordinates: [ 0.500000000000000, 0.613045540000000, 0.030069045000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 39 coordinates: [ 0.000000000000000, 0.613045540000000, 0.530069045000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 40 coordinates: [ 0.500000000000000, 0.613045540000000, 0.530069045000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 41 coordinates: [ 0.250000000000000, 0.734959410000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 42 coordinates: [ 0.750000000000000, 0.734959410000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 43 coordinates: [ 0.250000000000000, 0.734959410000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 44 coordinates: [ 0.750000000000000, 0.734959410000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 45 coordinates: [ 0.000000000000000, 0.765040590000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 46 coordinates: [ 0.500000000000000, 0.765040590000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 47 coordinates: [ 0.000000000000000, 0.765040590000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 48 coordinates: [ 0.500000000000000, 0.765040590000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Na # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 58 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 61 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 62 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Pb # 65 coordinates: [ 0.371156220000000, 0.449971140000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.871156220000000, 0.449971140000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.371156220000000, 0.449971140000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 68 coordinates: [ 0.871156220000000, 0.449971140000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 69 coordinates: [ 0.000000000000000, 0.171491910000000, 0.443658610000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 70 coordinates: [ 0.500000000000000, 0.171491910000000, 0.443658610000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 71 coordinates: [ 0.000000000000000, 0.171491910000000, 0.943658610000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 72 coordinates: [ 0.500000000000000, 0.171491910000000, 0.943658610000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 73 coordinates: [ 0.000000000000000, 0.171491910000000, 0.306341390000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.500000000000000, 0.171491910000000, 0.306341390000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.000000000000000, 0.171491910000000, 0.806341390000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.500000000000000, 0.171491910000000, 0.806341390000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.121156220000000, 0.050028860000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 78 coordinates: [ 0.621156220000000, 0.050028860000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 79 coordinates: [ 0.121156220000000, 0.050028860000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 80 coordinates: [ 0.621156220000000, 0.050028860000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 81 coordinates: [ 0.378843780000000, 0.050028860000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 82 coordinates: [ 0.878843780000000, 0.050028860000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 83 coordinates: [ 0.378843780000000, 0.050028860000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 84 coordinates: [ 0.878843780000000, 0.050028860000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 85 coordinates: [ 0.250000000000000, 0.328508090000000, 0.193658610000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 86 coordinates: [ 0.750000000000000, 0.328508090000000, 0.193658610000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 87 coordinates: [ 0.250000000000000, 0.328508090000000, 0.693658610000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 88 coordinates: [ 0.750000000000000, 0.328508090000000, 0.693658610000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 89 coordinates: [ 0.128843780000000, 0.449971140000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 90 coordinates: [ 0.628843780000000, 0.449971140000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 91 coordinates: [ 0.128843780000000, 0.449971140000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 92 coordinates: [ 0.628843780000000, 0.449971140000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 93 coordinates: [ 0.250000000000000, 0.328508090000000, 0.056341390000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 94 coordinates: [ 0.750000000000000, 0.328508090000000, 0.056341390000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 95 coordinates: [ 0.250000000000000, 0.328508090000000, 0.556341390000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 96 coordinates: [ 0.750000000000000, 0.328508090000000, 0.556341390000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 97 coordinates: [ 0.121156220000000, 0.949971140000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 98 coordinates: [ 0.621156220000000, 0.949971140000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 99 coordinates: [ 0.121156220000000, 0.949971140000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 100 coordinates: [ 0.621156220000000, 0.949971140000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 101 coordinates: [ 0.250000000000000, 0.671491910000000, 0.443658610000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 102 coordinates: [ 0.750000000000000, 0.671491910000000, 0.443658610000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 103 coordinates: [ 0.250000000000000, 0.671491910000000, 0.943658610000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 104 coordinates: [ 0.750000000000000, 0.671491910000000, 0.943658610000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 105 coordinates: [ 0.250000000000000, 0.671491910000000, 0.306341390000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 106 coordinates: [ 0.750000000000000, 0.671491910000000, 0.306341390000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 107 coordinates: [ 0.250000000000000, 0.671491910000000, 0.806341390000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 108 coordinates: [ 0.750000000000000, 0.671491910000000, 0.806341390000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 109 coordinates: [ 0.371156220000000, 0.550028860000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 110 coordinates: [ 0.871156220000000, 0.550028860000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 111 coordinates: [ 0.371156220000000, 0.550028860000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 112 coordinates: [ 0.871156220000000, 0.550028860000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 113 coordinates: [ 0.128843780000000, 0.550028860000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 114 coordinates: [ 0.628843780000000, 0.550028860000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 115 coordinates: [ 0.128843780000000, 0.550028860000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 116 coordinates: [ 0.628843780000000, 0.550028860000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 117 coordinates: [ 0.000000000000000, 0.828508090000000, 0.193658610000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 118 coordinates: [ 0.500000000000000, 0.828508090000000, 0.193658610000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 119 coordinates: [ 0.000000000000000, 0.828508090000000, 0.693658610000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 120 coordinates: [ 0.500000000000000, 0.828508090000000, 0.693658610000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 121 coordinates: [ 0.378843780000000, 0.949971140000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 122 coordinates: [ 0.878843780000000, 0.949971140000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 123 coordinates: [ 0.378843780000000, 0.949971140000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 124 coordinates: [ 0.878843780000000, 0.949971140000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 125 coordinates: [ 0.000000000000000, 0.828508090000000, 0.056341390000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 126 coordinates: [ 0.500000000000000, 0.828508090000000, 0.056341390000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 127 coordinates: [ 0.000000000000000, 0.828508090000000, 0.556341390000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 128 coordinates: [ 0.500000000000000, 0.828508090000000, 0.556341390000000 ] mass: 207.200000 reduced_to: 93displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0117162900000000, -0.0524576700000000, -0.0414803000000000 ] - [ 0.0002099500000000, -0.0528082600000000, -0.0416160800000000 ] - [ 0.0000074200000000, -0.0528088400000000, -0.0416162200000000 ] - [ 0.0000326200000000, -0.0528086100000000, -0.0416160200000000 ] - [ -0.0004586800000000, -0.0528087600000000, 0.0416087700000000 ] - [ 0.0001163200000000, -0.0528088300000000, 0.0416147300000000 ] - [ -0.0001614000000000, -0.0528089800000000, 0.0416145300000000 ] - [ 0.0003957400000000, -0.0528092200000000, 0.0416138200000000 ] - [ 0.0000877300000000, 0.0526530500000000, 0.0415929400000000 ] - [ 0.0000875100000000, 0.0529510900000000, 0.0416370500000000 ] - [ 0.0000216500000000, 0.0527969600000000, 0.0416133800000000 ] - [ 0.0000215800000000, 0.0528082700000000, 0.0416153500000000 ] - [ 0.0000088600000000, 0.0527380000000000, -0.0416348300000000 ] - [ 0.0000086400000000, 0.0528679500000000, -0.0415971100000000 ] - [ 0.0000086800000000, 0.0527792500000000, -0.0416180000000000 ] - [ 0.0000089600000000, 0.0528261600000000, -0.0416144100000000 ] - [ -0.0004543800000000, 0.0305269300000000, 0.0000025400000000 ] - [ 0.0001564700000000, 0.0305246800000000, -0.0000010200000000 ] - [ -0.0000034100000000, 0.0305250400000000, -0.0000013900000000 ] - [ 0.0000200600000000, 0.0305249800000000, -0.0000012700000000 ] - [ 0.0008732100000000, -0.0313459700000000, 0.0006173000000000 ] - [ 0.0008679000000000, -0.0297235500000000, -0.0006130700000000 ] - [ 0.0000115700000000, -0.0305798900000000, -0.0000716500000000 ] - [ 0.0000113900000000, -0.0304830800000000, 0.0000702200000000 ] - [ -0.0000080400000000, -0.0527623500000000, -0.0416071500000000 ] - [ -0.0000079900000000, -0.0528551000000000, -0.0416247100000000 ] - [ 0.0000043100000000, -0.0527844800000000, -0.0416172200000000 ] - [ 0.0000042400000000, -0.0528329500000000, -0.0416152900000000 ] - [ 0.0000283500000000, -0.0527391100000000, 0.0416797000000000 ] - [ 0.0000287700000000, -0.0528792700000000, 0.0415490000000000 ] - [ 0.0000096800000000, -0.0528055800000000, 0.0416167900000000 ] - [ 0.0000098200000000, -0.0528123900000000, 0.0416131800000000 ] - [ -0.0006904100000000, 0.0527990600000000, 0.0416166800000000 ] - [ 0.0001798100000000, 0.0528026600000000, 0.0416148600000000 ] - [ -0.0000025100000000, 0.0528026000000000, 0.0416143800000000 ] - [ 0.0000291700000000, 0.0528027100000000, 0.0416144500000000 ] - [ -0.0000792000000000, 0.0528033000000000, -0.0416161400000000 ] - [ 0.0001029500000000, 0.0528030900000000, -0.0416159400000000 ] - [ -0.0000792800000000, 0.0528029000000000, -0.0416161500000000 ] - [ 0.0001030000000000, 0.0528031100000000, -0.0416163000000000 ] - [ 0.0000120700000000, 0.0305830100000000, -0.0000342700000000 ] - [ 0.0000122300000000, 0.0304672400000000, 0.0000337200000000 ] - [ 0.0000102900000000, 0.0305324300000000, 0.0000236900000000 ] - [ 0.0000102500000000, 0.0305177800000000, -0.0000269300000000 ] - [ -0.0001084100000000, -0.0305308200000000, -0.0000002900000000 ] - [ 0.0002236200000000, -0.0305306800000000, -0.0000007000000000 ] - [ -0.0000199700000000, -0.0305313200000000, -0.0000005700000000 ] - [ 0.0000402800000000, -0.0305313700000000, -0.0000008000000000 ] - [ 0.0000304000000000, -0.0000028500000000, -0.0000007200000000 ] - [ -0.0000005800000000, -0.0000030100000000, -0.0000008600000000 ] - [ 0.0000215300000000, -0.0000030000000000, -0.0000007500000000 ] - [ 0.0000028500000000, -0.0000030500000000, -0.0000007900000000 ] - [ 0.0000124000000000, -0.0000030100000000, -0.0000006000000000 ] - [ 0.0000005300000000, -0.0000029400000000, -0.0000007400000000 ] - [ 0.0000805800000000, -0.0000028900000000, -0.0000006900000000 ] - [ -0.0000039200000000, -0.0000030800000000, -0.0000003300000000 ] - [ 0.0018390800000000, 0.0012309400000000, -0.0004242200000000 ] - [ 0.0018171700000000, -0.0012178400000000, 0.0004169500000000 ] - [ 0.0000065500000000, -0.0000076200000000, -0.0000156100000000 ] - [ 0.0000065600000000, 0.0000015500000000, 0.0000139800000000 ] - [ -0.0000309600000000, 0.0000969700000000, -0.0000787700000000 ] - [ -0.0000307900000000, -0.0001023700000000, 0.0000769700000000 ] - [ -0.0000273200000000, -0.0000611500000000, 0.0000726600000000 ] - [ -0.0000269700000000, 0.0000555600000000, -0.0000739000000000 ] - [ -0.5805259900000000, -0.1184856900000000, 0.0000975400000000 ] - [ -0.5797763400000000, -0.1183196100000000, 0.0008607900000000 ] - [ -0.5804906399999999, -0.1183680100000000, -0.0000206900000000 ] - [ -0.5805515800000000, -0.1183943800000000, 0.0000194700000000 ] - [ 0.0002078500000000, -0.0285335600000000, -0.0175435400000000 ] - [ -0.0000798700000000, -0.0285329400000000, -0.0175438800000000 ] - [ 0.0000242000000000, -0.0285328800000000, -0.0175429300000000 ] - [ 0.0000195600000000, -0.0285326500000000, -0.0175427600000000 ] - [ -0.0003835800000000, -0.0285214600000000, 0.0175394200000000 ] - [ -0.0000275700000000, -0.0285331100000000, 0.0175425400000000 ] - [ 0.0000184500000000, -0.0285331300000000, 0.0175418200000000 ] - [ -0.0000133400000000, -0.0285332100000000, 0.0175420300000000 ] - [ -0.5803318100000000, 0.1181891400000000, 0.0001649700000000 ] - [ -0.5806346700000000, 0.1183799300000000, 0.0000050100000000 ] - [ -0.5805034800000000, 0.1183570400000000, -0.0000100600000000 ] - [ -0.5805307700000000, 0.1183737900000000, 0.0000197100000000 ] - [ 0.5804215900000000, 0.1183576700000000, -0.0000062900000000 ] - [ 0.5807230200000000, 0.1185469800000000, -0.0001652900000000 ] - [ 0.5805246700000000, 0.1183640900000000, -0.0000207800000000 ] - [ 0.5805518100000000, 0.1183805600000000, 0.0000090900000000 ] - [ 0.0017537400000000, 0.0283283600000000, -0.0190827900000000 ] - [ 0.0017098600000000, 0.0287175400000000, -0.0160472800000000 ] - [ 0.0000198900000000, 0.0285347700000000, -0.0175626600000000 ] - [ 0.0000197400000000, 0.0285215200000000, -0.0175276800000000 ] - [ 0.5812795300000000, -0.1184309800000000, -0.0008738200000000 ] - [ 0.5805254300000000, -0.1182660800000000, -0.0000980700000000 ] - [ 0.5805041800000000, -0.1183555900000000, -0.0000223100000000 ] - [ 0.5805640900000000, -0.1183815800000000, 0.0000178500000000 ] - [ 0.0000944700000000, 0.0286314900000000, 0.0178819600000000 ] - [ 0.0000879800000000, 0.0284237500000000, 0.0172051500000000 ] - [ 0.0000007500000000, 0.0285209500000000, 0.0175006800000000 ] - [ 0.0000009400000000, 0.0285357400000000, 0.0175850400000000 ] - [ -0.5805049300000000, -0.1183587400000000, -0.0000128300000000 ] - [ -0.5805530700000000, -0.1183955700000000, 0.0000304100000000 ] - [ -0.5805083700000000, -0.1183730500000000, 0.0000065500000000 ] - [ -0.5805395600000000, -0.1183885900000000, -0.0000286200000000 ] - [ -0.0001574300000000, -0.0286762900000000, -0.0176922300000000 ] - [ -0.0001571200000000, -0.0283882100000000, -0.0173966700000000 ] - [ 0.0000110500000000, -0.0284992700000000, -0.0175171500000000 ] - [ 0.0000113100000000, -0.0285682600000000, -0.0175707400000000 ] - [ 0.0000776600000000, -0.0286584300000000, 0.0175186400000000 ] - [ 0.0000782700000000, -0.0284102800000000, 0.0175685600000000 ] - [ 0.0000073300000000, -0.0285858300000000, 0.0176010000000000 ] - [ 0.0000069800000000, -0.0284823000000000, 0.0174845500000000 ] - [ -0.5806042000000000, 0.1182278500000000, -0.0002231500000000 ] - [ -0.5799239899999999, 0.1176981400000000, -0.0006854300000000 ] - [ -0.5804011100000001, 0.1183225700000000, 0.0000677000000000 ] - [ -0.5806171500000000, 0.1184466000000000, -0.0000108100000000 ] - [ 0.5811367200000001, 0.1190556800000000, 0.0006973500000000 ] - [ 0.5804506500000000, 0.1185079500000000, 0.0002192000000000 ] - [ 0.5804378200000000, 0.1182917100000000, 0.0000100400000000 ] - [ 0.5806542300000000, 0.1184162000000000, -0.0000683600000000 ] - [ 0.0000647500000000, 0.0285278700000000, -0.0175434600000000 ] - [ -0.0000295800000000, 0.0285278400000000, -0.0175435500000000 ] - [ 0.0000116200000000, 0.0285275000000000, -0.0175442800000000 ] - [ -0.0000070100000000, 0.0285276300000000, -0.0175446400000000 ] - [ 0.5805024700000000, -0.1183537600000000, -0.0000300500000000 ] - [ 0.5805505600000000, -0.1183902800000000, 0.0000127300000000 ] - [ 0.5805151600000000, -0.1183603700000000, 0.0000256800000000 ] - [ 0.5805474000000000, -0.1183756700000000, -0.0000096200000000 ] - [ 0.0000296200000000, 0.0285275400000000, 0.0175427500000000 ] - [ 0.0000197500000000, 0.0285276600000000, 0.0175436300000000 ] - [ 0.0000173300000000, 0.0285279900000000, 0.0175421500000000 ] - [ -0.0000015600000000, 0.0285283700000000, 0.0175425500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0676146800000000, -0.0414574000000000 ] - [ 0.0000000000000000, -0.0529931400000000, -0.0416040200000000 ] - [ 0.0000000000000000, -0.0527953100000000, -0.0416111600000000 ] - [ 0.0000000000000000, -0.0527919500000000, -0.0416150900000000 ] - [ 0.0000000000000000, -0.0533585900000000, 0.0416599700000000 ] - [ 0.0000000000000000, -0.0528211800000000, 0.0416317600000000 ] - [ 0.0000000000000000, -0.0527640300000000, 0.0416708300000000 ] - [ 0.0000000000000000, -0.0526876400000000, 0.0415942700000000 ] - [ -0.0001478900000000, 0.0529217400000000, 0.0417139400000000 ] - [ 0.0001478900000000, 0.0529217400000000, 0.0417139400000000 ] - [ -0.0000055300000000, 0.0527994400000000, 0.0415881000000000 ] - [ 0.0000055300000000, 0.0527994400000000, 0.0415881000000000 ] - [ -0.0000233300000000, 0.0527851700000000, -0.0416056400000000 ] - [ 0.0000233300000000, 0.0527851700000000, -0.0416056400000000 ] - [ -0.0000650600000000, 0.0527845200000000, -0.0416368700000000 ] - [ 0.0000650600000000, 0.0527845200000000, -0.0416368700000000 ] - [ 0.0000000000000000, 0.0310674800000000, 0.0013218700000000 ] - [ 0.0000000000000000, 0.0305006400000000, 0.0000783800000000 ] - [ 0.0000000000000000, 0.0304553800000000, -0.0000802800000000 ] - [ 0.0000000000000000, 0.0305060200000000, -0.0000185400000000 ] - [ -0.0005957500000000, -0.0303554300000000, -0.0003059200000000 ] - [ 0.0005957500000000, -0.0303554300000000, -0.0003059200000000 ] - [ -0.0000203300000000, -0.0305259900000000, -0.0000365600000000 ] - [ 0.0000203300000000, -0.0305259900000000, -0.0000365600000000 ] - [ -0.0000463700000000, -0.0526940900000000, -0.0416025300000000 ] - [ 0.0000463700000000, -0.0526940900000000, -0.0416025300000000 ] - [ -0.0000240800000000, -0.0528214900000000, -0.0416365800000000 ] - [ 0.0000240800000000, -0.0528214900000000, -0.0416365800000000 ] - [ -0.0000700900000000, -0.0527190200000000, 0.0415762100000000 ] - [ 0.0000700900000000, -0.0527190200000000, 0.0415762100000000 ] - [ -0.0000034000000000, -0.0528258700000000, 0.0416028800000000 ] - [ 0.0000034000000000, -0.0528258700000000, 0.0416028800000000 ] - [ 0.0000000000000000, 0.0556883300000000, 0.0404784800000000 ] - [ 0.0000000000000000, 0.0527046500000000, 0.0415297600000000 ] - [ 0.0000000000000000, 0.0528381000000000, 0.0416304800000000 ] - [ 0.0000000000000000, 0.0528070800000000, 0.0416212600000000 ] - [ 0.0000000000000000, 0.0527951500000000, -0.0416694500000000 ] - [ 0.0000000000000000, 0.0528334100000000, -0.0416398600000000 ] - [ 0.0000000000000000, 0.0527954700000000, -0.0416480800000000 ] - [ 0.0000000000000000, 0.0528348500000000, -0.0415571600000000 ] - [ -0.0000092400000000, 0.0305511000000000, -0.0000734600000000 ] - [ 0.0000092400000000, 0.0305511000000000, -0.0000734600000000 ] - [ -0.0000114400000000, 0.0305660500000000, 0.0000418600000000 ] - [ 0.0000114400000000, 0.0305660500000000, 0.0000418600000000 ] - [ 0.0000000000000000, -0.0304447700000000, 0.0000434900000000 ] - [ 0.0000000000000000, -0.0304958200000000, 0.0000810400000000 ] - [ 0.0000000000000000, -0.0305322800000000, -0.0000336500000000 ] - [ 0.0000000000000000, -0.0305341100000000, 0.0000039200000000 ] - [ 0.0000000000000000, 0.0001170300000000, 0.0001229000000000 ] - [ 0.0000000000000000, 0.0000279100000000, 0.0000210900000000 ] - [ 0.0000000000000000, -0.0000129700000000, -0.0000333000000000 ] - [ 0.0000000000000000, -0.0000106700000000, -0.0000200500000000 ] - [ 0.0000000000000000, -0.0000031600000000, -0.0000147800000000 ] - [ 0.0000000000000000, -0.0000039200000000, -0.0000011600000000 ] - [ 0.0000000000000000, 0.0001308400000000, -0.0000841900000000 ] - [ 0.0000000000000000, 0.0000234400000000, -0.0000245400000000 ] - [ 0.0012110500000000, 0.0003570600000000, -0.0002859500000000 ] - [ -0.0012110500000000, 0.0003570600000000, -0.0002859500000000 ] - [ 0.0000045200000000, 0.0000117100000000, 0.0000112300000000 ] - [ -0.0000045200000000, 0.0000117100000000, 0.0000112300000000 ] - [ 0.0000288000000000, 0.0000367200000000, 0.0000119500000000 ] - [ -0.0000288000000000, 0.0000367200000000, 0.0000119500000000 ] - [ -0.0000213500000000, -0.0000226500000000, 0.0000141900000000 ] - [ 0.0000213500000000, -0.0000226500000000, 0.0000141900000000 ] - [ -0.5803280900000000, -0.1181306100000000, -0.0001602000000000 ] - [ -0.5810813400000000, -0.1181726100000000, -0.0006586300000000 ] - [ -0.5804803100000000, -0.1183391400000000, 0.0000166800000000 ] - [ -0.5805165100000000, -0.1183548800000000, -0.0000408000000000 ] - [ 0.0000000000000000, -0.0288285600000000, -0.0173405500000000 ] - [ 0.0000000000000000, -0.0285839300000000, -0.0175558000000000 ] - [ 0.0000000000000000, -0.0285315800000000, -0.0175824100000000 ] - [ 0.0000000000000000, -0.0285086900000000, -0.0175187100000000 ] - [ 0.0000000000000000, -0.0223739800000000, 0.0160036400000000 ] - [ 0.0000000000000000, -0.0285068500000000, 0.0174791100000000 ] - [ 0.0000000000000000, -0.0285505900000000, 0.0175580400000000 ] - [ 0.0000000000000000, -0.0285258300000000, 0.0175489700000000 ] - [ -0.5802219100000000, 0.1183040400000000, 0.0002200000000000 ] - [ -0.5804601900000000, 0.1182935400000000, 0.0000262800000000 ] - [ -0.5805515900000000, 0.1183837000000000, -0.0000016400000000 ] - [ -0.5805424100000000, 0.1183987300000000, 0.0000243300000000 ] - [ 0.5804601900000000, 0.1182935400000000, 0.0000262800000000 ] - [ 0.5802219100000000, 0.1183040400000000, 0.0002200000000000 ] - [ 0.5805424100000000, 0.1183987300000000, 0.0000243300000000 ] - [ 0.5805515900000000, 0.1183837000000000, -0.0000016400000000 ] - [ -0.0003464300000000, 0.0285791600000000, -0.0170804800000000 ] - [ 0.0003464300000000, 0.0285791600000000, -0.0170804800000000 ] - [ 0.0000002100000000, 0.0285853800000000, -0.0175903300000000 ] - [ -0.0000002100000000, 0.0285853800000000, -0.0175903300000000 ] - [ 0.5810813400000000, -0.1181726100000000, -0.0006586300000000 ] - [ 0.5803280900000000, -0.1181306100000000, -0.0001602000000000 ] - [ 0.5805165100000000, -0.1183548800000000, -0.0000408000000000 ] - [ 0.5804803100000000, -0.1183391400000000, 0.0000166800000000 ] - [ -0.0001232700000000, 0.0288283100000000, 0.0177438500000000 ] - [ 0.0001232700000000, 0.0288283100000000, 0.0177438500000000 ] - [ 0.0000177900000000, 0.0285225700000000, 0.0175557600000000 ] - [ -0.0000177900000000, 0.0285225700000000, 0.0175557600000000 ] - [ -0.5805981300000000, -0.1184969600000000, -0.0000009300000000 ] - [ -0.5805549800000001, -0.1183724500000000, 0.0000170200000000 ] - [ -0.5806418700000000, -0.1184460700000000, 0.0000386700000000 ] - [ -0.5805600300000000, -0.1183830300000000, 0.0000140100000000 ] - [ -0.0006186300000000, -0.0286214900000000, -0.0178787200000000 ] - [ 0.0006186300000000, -0.0286214900000000, -0.0178787200000000 ] - [ 0.0000007300000000, -0.0285502800000000, -0.0175648500000000 ] - [ -0.0000007300000000, -0.0285502800000000, -0.0175648500000000 ] - [ 0.0001397400000000, -0.0286946400000000, 0.0176448500000000 ] - [ -0.0001397400000000, -0.0286946400000000, 0.0176448500000000 ] - [ -0.0000071000000000, -0.0285275500000000, 0.0175322200000000 ] - [ 0.0000071000000000, -0.0285275500000000, 0.0175322200000000 ] - [ -0.5808947200000000, 0.1183618600000000, -0.0000888000000000 ] - [ -0.5825992500000000, 0.1202871800000000, 0.0013390600000000 ] - [ -0.5805342300000000, 0.1183774100000000, 0.0000009700000000 ] - [ -0.5805366300000000, 0.1183742700000000, -0.0000147200000000 ] - [ 0.5825992500000000, 0.1202871800000000, 0.0013390600000000 ] - [ 0.5808947200000000, 0.1183618600000000, -0.0000888000000000 ] - [ 0.5805366300000000, 0.1183742700000000, -0.0000147200000000 ] - [ 0.5805342300000000, 0.1183774100000000, 0.0000009700000000 ] - [ 0.0000000000000000, 0.0284249100000000, -0.0175067200000000 ] - [ 0.0000000000000000, 0.0285199600000000, -0.0175397000000000 ] - [ 0.0000000000000000, 0.0284615600000000, -0.0174542700000000 ] - [ 0.0000000000000000, 0.0285138400000000, -0.0175372700000000 ] - [ 0.5805549800000001, -0.1183724500000000, 0.0000170200000000 ] - [ 0.5805981300000000, -0.1184969600000000, -0.0000009300000000 ] - [ 0.5805600300000000, -0.1183830300000000, 0.0000140100000000 ] - [ 0.5806418700000000, -0.1184460700000000, 0.0000386700000000 ] - [ 0.0000000000000000, 0.0284946700000000, 0.0174952000000000 ] - [ 0.0000000000000000, 0.0284926200000000, 0.0175221000000000 ] - [ 0.0000000000000000, 0.0285726400000000, 0.0175372500000000 ] - [ 0.0000000000000000, 0.0285574200000000, 0.0175734300000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000000000000000, -0.0402220600000000, -0.0423009100000000 ] - [ -0.0000000000000000, -0.0526011100000000, -0.0416234200000000 ] - [ -0.0000000000000000, -0.0527978100000000, -0.0416142500000000 ] - [ -0.0000000000000000, -0.0528011200000000, -0.0416099600000000 ] - [ -0.0000000000000000, -0.0522361000000000, 0.0415703800000000 ] - [ -0.0000000000000000, -0.0527725900000000, 0.0416021500000000 ] - [ -0.0000000000000000, -0.0528292000000000, 0.0415626900000000 ] - [ -0.0000000000000000, -0.0529057900000000, 0.0416404300000000 ] - [ 0.0001498600000000, 0.0527069000000000, 0.0415191400000000 ] - [ -0.0001498600000000, 0.0527069000000000, 0.0415191400000000 ] - [ 0.0000056700000000, 0.0528298100000000, 0.0416450100000000 ] - [ -0.0000056700000000, 0.0528298100000000, 0.0416450100000000 ] - [ 0.0000236100000000, 0.0528455800000000, -0.0416202300000000 ] - [ -0.0000236100000000, 0.0528455800000000, -0.0416202300000000 ] - [ 0.0000649400000000, 0.0528447800000000, -0.0415909700000000 ] - [ -0.0000649400000000, 0.0528447800000000, -0.0415909700000000 ] - [ -0.0000000000000000, 0.0300042600000000, -0.0013270200000000 ] - [ -0.0000000000000000, 0.0305732100000000, -0.0000724200000000 ] - [ -0.0000000000000000, 0.0306177200000000, 0.0000829400000000 ] - [ -0.0000000000000000, 0.0305666800000000, 0.0000211500000000 ] - [ 0.0005992400000000, -0.0306813700000000, 0.0003096200000000 ] - [ -0.0005992400000000, -0.0306813700000000, 0.0003096200000000 ] - [ 0.0000203200000000, -0.0305105200000000, 0.0000409500000000 ] - [ -0.0000203200000000, -0.0305105200000000, 0.0000409500000000 ] - [ 0.0000464600000000, -0.0528982200000000, -0.0416233100000000 ] - [ -0.0000464600000000, -0.0528982200000000, -0.0416233100000000 ] - [ 0.0000241600000000, -0.0527718400000000, -0.0415896100000000 ] - [ -0.0000241600000000, -0.0527718400000000, -0.0415896100000000 ] - [ 0.0000693300000000, -0.0528748900000000, 0.0416567800000000 ] - [ -0.0000693300000000, -0.0528748900000000, 0.0416567800000000 ] - [ 0.0000034900000000, -0.0527680300000000, 0.0416308500000000 ] - [ -0.0000034900000000, -0.0527680300000000, 0.0416308500000000 ] - [ -0.0000000000000000, 0.0499872500000000, 0.0427333600000000 ] - [ -0.0000000000000000, 0.0529241200000000, 0.0417027100000000 ] - [ -0.0000000000000000, 0.0527919200000000, 0.0416028800000000 ] - [ -0.0000000000000000, 0.0528227000000000, 0.0416122800000000 ] - [ -0.0000000000000000, 0.0528345400000000, -0.0415569400000000 ] - [ -0.0000000000000000, 0.0527950600000000, -0.0415853700000000 ] - [ -0.0000000000000000, 0.0528347400000000, -0.0415783600000000 ] - [ -0.0000000000000000, 0.0527966100000000, -0.0416683700000000 ] - [ 0.0000095000000000, 0.0305216500000000, 0.0000770100000000 ] - [ -0.0000095000000000, 0.0305216500000000, 0.0000770100000000 ] - [ 0.0000116300000000, 0.0305070000000000, -0.0000394500000000 ] - [ -0.0000116300000000, 0.0305070000000000, -0.0000394500000000 ] - [ -0.0000000000000000, -0.0305904600000000, -0.0000392000000000 ] - [ -0.0000000000000000, -0.0305385800000000, -0.0000766500000000 ] - [ -0.0000000000000000, -0.0305051300000000, 0.0000374400000000 ] - [ -0.0000000000000000, -0.0305031100000000, -0.0000005200000000 ] - [ -0.0000000000000000, -0.0001005900000000, -0.0001193800000000 ] - [ -0.0000000000000000, -0.0000095600000000, -0.0000174400000000 ] - [ -0.0000000000000000, 0.0000310100000000, 0.0000371100000000 ] - [ -0.0000000000000000, 0.0000287700000000, 0.0000236500000000 ] - [ -0.0000000000000000, 0.0000215300000000, 0.0000182900000000 ] - [ -0.0000000000000000, 0.0000222500000000, 0.0000046200000000 ] - [ -0.0000000000000000, -0.0001139300000000, 0.0000865400000000 ] - [ -0.0000000000000000, -0.0000053700000000, 0.0000284400000000 ] - [ -0.0012039400000000, -0.0003418900000000, 0.0002862400000000 ] - [ 0.0012039400000000, -0.0003418900000000, 0.0002862400000000 ] - [ -0.0000045400000000, 0.0000069500000000, -0.0000070600000000 ] - [ 0.0000045400000000, 0.0000069500000000, -0.0000070600000000 ] - [ -0.0000286500000000, -0.0000189700000000, -0.0000081000000000 ] - [ 0.0000286500000000, -0.0000189700000000, -0.0000081000000000 ] - [ 0.0000208500000000, 0.0000416700000000, -0.0000097600000000 ] - [ -0.0000208500000000, 0.0000416700000000, -0.0000097600000000 ] - [ -0.5807297200000000, -0.1185982900000000, 0.0001631800000000 ] - [ -0.5799747800000000, -0.1185597900000000, 0.0006676800000000 ] - [ -0.5805767100000000, -0.1183886800000000, -0.0000149500000000 ] - [ -0.5805405600000000, -0.1183731600000000, 0.0000424000000000 ] - [ -0.0000000000000000, -0.0282129700000000, -0.0177537000000000 ] - [ -0.0000000000000000, -0.0284603800000000, -0.0175297300000000 ] - [ -0.0000000000000000, -0.0285137100000000, -0.0175051300000000 ] - [ -0.0000000000000000, -0.0285361500000000, -0.0175688700000000 ] - [ -0.0000000000000000, -0.0348616400000000, 0.0191365600000000 ] - [ -0.0000000000000000, -0.0285377900000000, 0.0176141700000000 ] - [ -0.0000000000000000, -0.0284952600000000, 0.0175381100000000 ] - [ -0.0000000000000000, -0.0285204200000000, 0.0175471400000000 ] - [ -0.5808402100000000, 0.1184481100000000, -0.0002128100000000 ] - [ -0.5805962600000000, 0.1184709100000000, -0.0000231600000000 ] - [ -0.5805062800000000, 0.1183820900000000, 0.0000054800000000 ] - [ -0.5805158500000001, 0.1183674200000000, -0.0000204000000000 ] - [ 0.5805962600000000, 0.1184709100000000, -0.0000231600000000 ] - [ 0.5808402100000000, 0.1184481100000000, -0.0002128100000000 ] - [ 0.5805158500000001, 0.1183674200000000, -0.0000204000000000 ] - [ 0.5805062800000000, 0.1183820900000000, 0.0000054800000000 ] - [ 0.0003456100000000, 0.0285081800000000, -0.0180047600000000 ] - [ -0.0003456100000000, 0.0285081800000000, -0.0180047600000000 ] - [ -0.0000003900000000, 0.0284975600000000, -0.0174998800000000 ] - [ 0.0000003900000000, 0.0284975600000000, -0.0174998800000000 ] - [ 0.5799747800000000, -0.1185597900000000, 0.0006676800000000 ] - [ 0.5807297200000000, -0.1185982900000000, 0.0001631800000000 ] - [ 0.5805405600000000, -0.1183731600000000, 0.0000424000000000 ] - [ 0.5805767100000000, -0.1183886800000000, -0.0000149500000000 ] - [ 0.0001245500000000, 0.0282558200000000, 0.0173498500000000 ] - [ -0.0001245500000000, 0.0282558200000000, 0.0173498500000000 ] - [ -0.0000178000000000, 0.0285595900000000, 0.0175378300000000 ] - [ 0.0000178000000000, 0.0285595900000000, 0.0175378300000000 ] - [ -0.5804585700000000, -0.1182318600000000, 0.0000066300000000 ] - [ -0.5805022100000000, -0.1183563300000000, -0.0000114100000000 ] - [ -0.5804157900000000, -0.1182812300000000, -0.0000373400000000 ] - [ -0.5804977200000000, -0.1183445200000000, -0.0000118400000000 ] - [ 0.0006153200000000, -0.0284189500000000, -0.0172048800000000 ] - [ -0.0006153200000000, -0.0284189500000000, -0.0172048800000000 ] - [ -0.0000011600000000, -0.0284960800000000, -0.0175235000000000 ] - [ 0.0000011600000000, -0.0284960800000000, -0.0175235000000000 ] - [ -0.0001380000000000, -0.0283538800000000, 0.0174481000000000 ] - [ 0.0001380000000000, -0.0283538800000000, 0.0174481000000000 ] - [ 0.0000076800000000, -0.0285177500000000, 0.0175624000000000 ] - [ -0.0000076800000000, -0.0285177500000000, 0.0175624000000000 ] - [ -0.5801658700000000, 0.1184025200000000, 0.0000910000000000 ] - [ -0.5784942000000000, 0.1165074400000000, -0.0013054800000000 ] - [ -0.5805246500000000, 0.1183894700000000, 0.0000030100000000 ] - [ -0.5805217499999999, 0.1183919700000000, 0.0000179500000000 ] - [ 0.5784942000000000, 0.1165074400000000, -0.0013054800000000 ] - [ 0.5801658700000000, 0.1184025200000000, 0.0000910000000000 ] - [ 0.5805217499999999, 0.1183919700000000, 0.0000179500000000 ] - [ 0.5805246500000000, 0.1183894700000000, 0.0000030100000000 ] - [ -0.0000000000000000, 0.0286566400000000, -0.0175794400000000 ] - [ -0.0000000000000000, 0.0285623500000000, -0.0175472500000000 ] - [ -0.0000000000000000, 0.0286201200000000, -0.0176338600000000 ] - [ -0.0000000000000000, 0.0285683400000000, -0.0175516800000000 ] - [ 0.5805022100000000, -0.1183563300000000, -0.0000114100000000 ] - [ 0.5804585700000000, -0.1182318600000000, 0.0000066300000000 ] - [ 0.5804977200000000, -0.1183445200000000, -0.0000118400000000 ] - [ 0.5804157900000000, -0.1182812300000000, -0.0000373400000000 ] - [ -0.0000000000000000, 0.0285874600000000, 0.0176002700000000 ] - [ -0.0000000000000000, 0.0285894600000000, 0.0175747400000000 ] - [ -0.0000000000000000, 0.0285104600000000, 0.0175573200000000 ] - [ -0.0000000000000000, 0.0285252400000000, 0.0175201000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000000000000000, -0.0543558100000000, -0.0540561400000000 ] - [ -0.0000000000000000, -0.0527806100000000, -0.0417016200000000 ] - [ -0.0000000000000000, -0.0527885200000000, -0.0415794600000000 ] - [ -0.0000000000000000, -0.0527922400000000, -0.0415860600000000 ] - [ -0.0000000000000000, -0.0528463100000000, 0.0446184400000000 ] - [ -0.0000000000000000, -0.0528136000000000, 0.0416216500000000 ] - [ -0.0000000000000000, -0.0528519500000000, 0.0416334500000000 ] - [ -0.0000000000000000, -0.0527757300000000, 0.0420494900000000 ] - [ -0.0000222700000000, 0.0529187800000000, 0.0415778800000000 ] - [ 0.0000222700000000, 0.0529187800000000, 0.0415778800000000 ] - [ -0.0000008600000000, 0.0527914900000000, 0.0416390700000000 ] - [ 0.0000008600000000, 0.0527914900000000, 0.0416390700000000 ] - [ 0.0000020100000000, 0.0528353100000000, -0.0415997500000000 ] - [ -0.0000020100000000, 0.0528353100000000, -0.0415997500000000 ] - [ 0.0000181400000000, 0.0528043200000000, -0.0416008800000000 ] - [ -0.0000181400000000, 0.0528043200000000, -0.0416008800000000 ] - [ -0.0000000000000000, 0.0316912900000000, 0.0012014700000000 ] - [ -0.0000000000000000, 0.0306171100000000, 0.0000057200000000 ] - [ -0.0000000000000000, 0.0305102300000000, 0.0000676600000000 ] - [ -0.0000000000000000, 0.0305130500000000, 0.0000095800000000 ] - [ 0.0006741500000000, -0.0309799000000000, 0.0000991000000000 ] - [ -0.0006741500000000, -0.0309799000000000, 0.0000991000000000 ] - [ -0.0000105800000000, -0.0305192100000000, 0.0000764500000000 ] - [ 0.0000105800000000, -0.0305192100000000, 0.0000764500000000 ] - [ -0.0000093200000000, -0.0527786500000000, -0.0416624400000000 ] - [ 0.0000093200000000, -0.0527786500000000, -0.0416624400000000 ] - [ 0.0000010500000000, -0.0528134400000000, -0.0415914300000000 ] - [ -0.0000010500000000, -0.0528134400000000, -0.0415914300000000 ] - [ 0.0000645700000000, -0.0527573800000000, 0.0416994200000000 ] - [ -0.0000645700000000, -0.0527573800000000, 0.0416994200000000 ] - [ 0.0000016300000000, -0.0527846900000000, 0.0416456500000000 ] - [ -0.0000016300000000, -0.0527846900000000, 0.0416456500000000 ] - [ -0.0000000000000000, 0.0516985300000000, 0.0413638900000000 ] - [ -0.0000000000000000, 0.0527334800000000, 0.0414965300000000 ] - [ -0.0000000000000000, 0.0528342700000000, 0.0416613800000000 ] - [ -0.0000000000000000, 0.0528250100000000, 0.0416524700000000 ] - [ -0.0000000000000000, 0.0528462500000000, -0.0415564300000000 ] - [ -0.0000000000000000, 0.0527552600000000, -0.0415415600000000 ] - [ -0.0000000000000000, 0.0528684400000000, -0.0415564400000000 ] - [ -0.0000000000000000, 0.0528390300000000, -0.0415417100000000 ] - [ -0.0000048700000000, 0.0305395600000000, -0.0000418800000000 ] - [ 0.0000048700000000, 0.0305395600000000, -0.0000418800000000 ] - [ -0.0000005600000000, 0.0305397800000000, 0.0000453000000000 ] - [ 0.0000005600000000, 0.0305397800000000, 0.0000453000000000 ] - [ -0.0000000000000000, -0.0305160700000000, 0.0000336400000000 ] - [ -0.0000000000000000, -0.0305436200000000, 0.0000130000000000 ] - [ -0.0000000000000000, -0.0305271500000000, 0.0000082500000000 ] - [ -0.0000000000000000, -0.0305360200000000, 0.0000116600000000 ] - [ -0.0000000000000000, -0.0000341200000000, -0.0000816400000000 ] - [ -0.0000000000000000, -0.0000024500000000, -0.0000332600000000 ] - [ -0.0000000000000000, 0.0000377500000000, 0.0000322900000000 ] - [ -0.0000000000000000, 0.0000282900000000, 0.0000361400000000 ] - [ -0.0000000000000000, 0.0000107000000000, 0.0000135600000000 ] - [ -0.0000000000000000, 0.0000162700000000, 0.0000136800000000 ] - [ -0.0000000000000000, -0.0000233000000000, 0.0000196900000000 ] - [ -0.0000000000000000, 0.0000135800000000, -0.0000006900000000 ] - [ -0.0003427700000000, -0.0001822000000000, -0.0003544100000000 ] - [ 0.0003427700000000, -0.0001822000000000, -0.0003544100000000 ] - [ 0.0000015800000000, 0.0000493900000000, 0.0000591500000000 ] - [ -0.0000015800000000, 0.0000493900000000, 0.0000591500000000 ] - [ 0.0000944000000000, 0.0000211600000000, 0.0000460100000000 ] - [ -0.0000944000000000, 0.0000211600000000, 0.0000460100000000 ] - [ -0.0000035000000000, 0.0000116100000000, 0.0000145000000000 ] - [ 0.0000035000000000, 0.0000116100000000, 0.0000145000000000 ] - [ -0.5803221900000000, -0.1180437000000000, -0.0001264500000000 ] - [ -0.5782500200000000, -0.1186027600000000, 0.0021659300000000 ] - [ -0.5805781700000000, -0.1183732900000000, -0.0000625900000000 ] - [ -0.5804611600000000, -0.1183436400000000, -0.0000748000000000 ] - [ -0.0000000000000000, -0.0282172400000000, -0.0174278900000000 ] - [ -0.0000000000000000, -0.0284758800000000, -0.0175014600000000 ] - [ -0.0000000000000000, -0.0285560400000000, -0.0176188900000000 ] - [ -0.0000000000000000, -0.0285605500000000, -0.0175799600000000 ] - [ -0.0000000000000000, -0.0297220700000000, 0.0174410600000000 ] - [ -0.0000000000000000, -0.0285865300000000, 0.0176054700000000 ] - [ -0.0000000000000000, -0.0285224500000000, 0.0175022900000000 ] - [ -0.0000000000000000, -0.0285035000000000, 0.0175180500000000 ] - [ -0.5806487000000000, 0.1184941500000000, 0.0000241400000000 ] - [ -0.5805659900000000, 0.1184346500000000, 0.0000028400000000 ] - [ -0.5805322100000000, 0.1183771400000000, -0.0000332400000000 ] - [ -0.5805136300000000, 0.1183860400000000, -0.0000300500000000 ] - [ 0.5805659900000000, 0.1184346500000000, 0.0000028400000000 ] - [ 0.5806487000000000, 0.1184941500000000, 0.0000241400000000 ] - [ 0.5805136300000000, 0.1183860400000000, -0.0000300500000000 ] - [ 0.5805322100000000, 0.1183771400000000, -0.0000332400000000 ] - [ -0.0010815400000000, 0.0284072700000000, -0.0163549200000000 ] - [ 0.0010815400000000, 0.0284072700000000, -0.0163549200000000 ] - [ -0.0000199400000000, 0.0285720700000000, -0.0176160900000000 ] - [ 0.0000199400000000, 0.0285720700000000, -0.0176160900000000 ] - [ 0.5782500200000000, -0.1186027600000000, 0.0021659300000000 ] - [ 0.5803221900000000, -0.1180437000000000, -0.0001264500000000 ] - [ 0.5804611600000000, -0.1183436400000000, -0.0000748000000000 ] - [ 0.5805781700000000, -0.1183732900000000, -0.0000625900000000 ] - [ 0.0000034100000000, 0.0284650800000000, 0.0176068200000000 ] - [ -0.0000034100000000, 0.0284650800000000, 0.0176068200000000 ] - [ -0.0000234800000000, 0.0285014000000000, 0.0174371600000000 ] - [ 0.0000234800000000, 0.0285014000000000, 0.0174371600000000 ] - [ -0.5805106700000000, -0.1184053400000000, 0.0000374100000000 ] - [ -0.5804552300000000, -0.1184191300000000, 0.0000381000000000 ] - [ -0.5805264100000000, -0.1183643400000000, -0.0000408700000000 ] - [ -0.5805574400000000, -0.1183721700000000, -0.0000208200000000 ] - [ -0.0001979400000000, -0.0286683800000000, -0.0175329200000000 ] - [ 0.0001979400000000, -0.0286683800000000, -0.0175329200000000 ] - [ -0.0000043900000000, -0.0285835400000000, -0.0175887300000000 ] - [ 0.0000043900000000, -0.0285835400000000, -0.0175887300000000 ] - [ 0.0000223000000000, -0.0288028900000000, 0.0176541800000000 ] - [ -0.0000223000000000, -0.0288028900000000, 0.0176541800000000 ] - [ 0.0000091800000000, -0.0284663800000000, 0.0174590300000000 ] - [ -0.0000091800000000, -0.0284663800000000, 0.0174590300000000 ] - [ -0.5807891600000000, 0.1183897000000000, 0.0000111800000000 ] - [ -0.5818967000000000, 0.1199586100000000, 0.0009772600000000 ] - [ -0.5805723600000000, 0.1184162100000000, -0.0000598500000000 ] - [ -0.5805634700000000, 0.1183882500000000, -0.0000594900000000 ] - [ 0.5818967000000000, 0.1199586100000000, 0.0009772600000000 ] - [ 0.5807891600000000, 0.1183897000000000, 0.0000111800000000 ] - [ 0.5805634700000000, 0.1183882500000000, -0.0000594900000000 ] - [ 0.5805723600000000, 0.1184162100000000, -0.0000598500000000 ] - [ -0.0000000000000000, 0.0285605000000000, -0.0175143600000000 ] - [ -0.0000000000000000, 0.0285027900000000, -0.0175155200000000 ] - [ -0.0000000000000000, 0.0285746700000000, -0.0175967900000000 ] - [ -0.0000000000000000, 0.0285689700000000, -0.0175681400000000 ] - [ 0.5804552300000000, -0.1184191300000000, 0.0000381000000000 ] - [ 0.5805106700000000, -0.1184053400000000, 0.0000374100000000 ] - [ 0.5805574400000000, -0.1183721700000000, -0.0000208200000000 ] - [ 0.5805264100000000, -0.1183643400000000, -0.0000408700000000 ] - [ -0.0000000000000000, 0.0285791400000000, 0.0175789000000000 ] - [ -0.0000000000000000, 0.0285685200000000, 0.0175952300000000 ] - [ -0.0000000000000000, 0.0285228600000000, 0.0175196700000000 ] - [ -0.0000000000000000, 0.0285338200000000, 0.0175037200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0553620200000000, -0.0308239800000000 ] - [ 0.0000000000000000, -0.0528007300000000, -0.0415175000000000 ] - [ 0.0000000000000000, -0.0527914300000000, -0.0416376900000000 ] - [ 0.0000000000000000, -0.0527872800000000, -0.0416308500000000 ] - [ 0.0000000000000000, -0.0527372700000000, 0.0386819800000000 ] - [ 0.0000000000000000, -0.0527669900000000, 0.0416234200000000 ] - [ 0.0000000000000000, -0.0527271700000000, 0.0416120300000000 ] - [ 0.0000000000000000, -0.0528041300000000, 0.0411922400000000 ] - [ 0.0000222300000000, 0.0527262500000000, 0.0416673400000000 ] - [ -0.0000222300000000, 0.0527262500000000, 0.0416673400000000 ] - [ 0.0000008500000000, 0.0528517600000000, 0.0416059400000000 ] - [ -0.0000008500000000, 0.0528517600000000, 0.0416059400000000 ] - [ -0.0000017500000000, 0.0528093900000000, -0.0416174600000000 ] - [ 0.0000017500000000, 0.0528093900000000, -0.0416174600000000 ] - [ -0.0000189700000000, 0.0528392500000000, -0.0416176700000000 ] - [ 0.0000189700000000, 0.0528392500000000, -0.0416176700000000 ] - [ 0.0000000000000000, 0.0293847100000000, -0.0011968300000000 ] - [ 0.0000000000000000, 0.0304716800000000, 0.0000092000000000 ] - [ 0.0000000000000000, 0.0305770600000000, -0.0000539800000000 ] - [ 0.0000000000000000, 0.0305750400000000, 0.0000034300000000 ] - [ -0.0006726300000000, -0.0300465900000000, -0.0000897300000000 ] - [ 0.0006726300000000, -0.0300465900000000, -0.0000897300000000 ] - [ 0.0000106800000000, -0.0305059800000000, -0.0000621700000000 ] - [ -0.0000106800000000, -0.0305059800000000, -0.0000621700000000 ] - [ 0.0000085700000000, -0.0527999900000000, -0.0415546000000000 ] - [ -0.0000085700000000, -0.0527999900000000, -0.0415546000000000 ] - [ -0.0000010200000000, -0.0527664500000000, -0.0416263400000000 ] - [ 0.0000010200000000, -0.0527664500000000, -0.0416263400000000 ] - [ -0.0000654900000000, -0.0528220000000000, 0.0415449600000000 ] - [ 0.0000654900000000, -0.0528220000000000, 0.0415449600000000 ] - [ -0.0000016300000000, -0.0527957800000000, 0.0415993500000000 ] - [ 0.0000016300000000, -0.0527957800000000, 0.0415993500000000 ] - [ 0.0000000000000000, 0.0539508400000000, 0.0418828300000000 ] - [ 0.0000000000000000, 0.0529091700000000, 0.0417470500000000 ] - [ 0.0000000000000000, 0.0528094800000000, 0.0415834600000000 ] - [ 0.0000000000000000, 0.0528188500000000, 0.0415927700000000 ] - [ 0.0000000000000000, 0.0527964000000000, -0.0416608300000000 ] - [ 0.0000000000000000, 0.0528866200000000, -0.0416754500000000 ] - [ 0.0000000000000000, 0.0527762100000000, -0.0416606400000000 ] - [ 0.0000000000000000, 0.0528047700000000, -0.0416752000000000 ] - [ 0.0000047000000000, 0.0305491800000000, 0.0000553700000000 ] - [ -0.0000047000000000, 0.0305491800000000, 0.0000553700000000 ] - [ 0.0000006100000000, 0.0305494600000000, -0.0000316300000000 ] - [ -0.0000006100000000, 0.0305494600000000, -0.0000316300000000 ] - [ 0.0000000000000000, -0.0305075500000000, -0.0000195500000000 ] - [ 0.0000000000000000, -0.0304810700000000, 0.0000006700000000 ] - [ 0.0000000000000000, -0.0304980200000000, 0.0000055900000000 ] - [ 0.0000000000000000, -0.0304892200000000, 0.0000018200000000 ] - [ 0.0000000000000000, 0.0000661100000000, 0.0000960300000000 ] - [ 0.0000000000000000, 0.0000345400000000, 0.0000471900000000 ] - [ 0.0000000000000000, -0.0000060000000000, -0.0000185700000000 ] - [ 0.0000000000000000, 0.0000036300000000, -0.0000222300000000 ] - [ 0.0000000000000000, 0.0000212300000000, -0.0000000900000000 ] - [ 0.0000000000000000, 0.0000157800000000, -0.0000003200000000 ] - [ 0.0000000000000000, 0.0000559600000000, -0.0000077300000000 ] - [ 0.0000000000000000, 0.0000184400000000, 0.0000144000000000 ] - [ 0.0003401400000000, 0.0002099200000000, 0.0003680500000000 ] - [ -0.0003401400000000, 0.0002099200000000, 0.0003680500000000 ] - [ -0.0000015100000000, -0.0000171400000000, -0.0000451200000000 ] - [ 0.0000015100000000, -0.0000171400000000, -0.0000451200000000 ] - [ -0.0000948400000000, 0.0000098400000000, -0.0000323600000000 ] - [ 0.0000948400000000, 0.0000098400000000, -0.0000323600000000 ] - [ 0.0000039700000000, 0.0000200400000000, -0.0000005400000000 ] - [ -0.0000039700000000, 0.0000200400000000, -0.0000005400000000 ] - [ -0.5807295400000000, -0.1186700100000000, 0.0001354300000000 ] - [ -0.5828654000000000, -0.1180983300000000, -0.0021996800000000 ] - [ -0.5804801900000000, -0.1183412100000000, 0.0000747200000000 ] - [ -0.5805958400000000, -0.1183703200000000, 0.0000866600000000 ] - [ 0.0000000000000000, -0.0288107000000000, -0.0176521700000000 ] - [ 0.0000000000000000, -0.0285575500000000, -0.0175765800000000 ] - [ 0.0000000000000000, -0.0284768700000000, -0.0174589100000000 ] - [ 0.0000000000000000, -0.0284721500000000, -0.0174981200000000 ] - [ 0.0000000000000000, -0.0273103000000000, 0.0176632200000000 ] - [ 0.0000000000000000, -0.0284461500000000, 0.0174992500000000 ] - [ 0.0000000000000000, -0.0285107000000000, 0.0176038100000000 ] - [ 0.0000000000000000, -0.0285299000000000, 0.0175879700000000 ] - [ -0.5804081400000000, 0.1182789200000000, -0.0000083500000000 ] - [ -0.5804913000000000, 0.1183439100000000, 0.0000109800000000 ] - [ -0.5805254500000000, 0.1184014100000000, 0.0000471300000000 ] - [ -0.5805443200000000, 0.1183924800000000, 0.0000438900000000 ] - [ 0.5804913000000000, 0.1183439100000000, 0.0000109800000000 ] - [ 0.5804081400000000, 0.1182789200000000, -0.0000083500000000 ] - [ 0.5805443200000000, 0.1183924800000000, 0.0000438900000000 ] - [ 0.5805254500000000, 0.1184014100000000, 0.0000471300000000 ] - [ 0.0011022100000000, 0.0286938300000000, -0.0187289000000000 ] - [ -0.0011022100000000, 0.0286938300000000, -0.0187289000000000 ] - [ 0.0000195100000000, 0.0285258900000000, -0.0174645700000000 ] - [ -0.0000195100000000, 0.0285258900000000, -0.0174645700000000 ] - [ 0.5828654000000000, -0.1180983300000000, -0.0021996800000000 ] - [ 0.5807295400000000, -0.1186700100000000, 0.0001354300000000 ] - [ 0.5805958400000000, -0.1183703200000000, 0.0000866600000000 ] - [ 0.5804801900000000, -0.1183412100000000, 0.0000747200000000 ] - [ -0.0000031700000000, 0.0286334800000000, 0.0174951500000000 ] - [ 0.0000031700000000, 0.0286334800000000, 0.0174951500000000 ] - [ 0.0000229600000000, 0.0285957500000000, 0.0176669400000000 ] - [ -0.0000229600000000, 0.0285957500000000, 0.0176669400000000 ] - [ -0.5805465100000000, -0.1183093500000000, -0.0000232800000000 ] - [ -0.5806027300000000, -0.1182957100000000, -0.0000236200000000 ] - [ -0.5805322000000001, -0.1183510600000000, 0.0000535000000000 ] - [ -0.5805007700000000, -0.1183425300000000, 0.0000337100000000 ] - [ 0.0001967800000000, -0.0283650300000000, -0.0175468800000000 ] - [ -0.0001967800000000, -0.0283650300000000, -0.0175468800000000 ] - [ 0.0000040600000000, -0.0284501400000000, -0.0174904400000000 ] - [ -0.0000040600000000, -0.0284501400000000, -0.0174904400000000 ] - [ -0.0000229900000000, -0.0282315000000000, 0.0174526800000000 ] - [ 0.0000229900000000, -0.0282315000000000, 0.0174526800000000 ] - [ -0.0000093700000000, -0.0285664800000000, 0.0176465200000000 ] - [ 0.0000093700000000, -0.0285664800000000, 0.0176465200000000 ] - [ -0.5802705900000000, 0.1183896300000000, 0.0000031400000000 ] - [ -0.5791744500000000, 0.1168378000000000, -0.0009597900000000 ] - [ -0.5804852300000000, 0.1183625200000000, 0.0000739500000000 ] - [ -0.5804945000000000, 0.1183908200000000, 0.0000733100000000 ] - [ 0.5791744500000000, 0.1168378000000000, -0.0009597900000000 ] - [ 0.5802705900000000, 0.1183896300000000, 0.0000031400000000 ] - [ 0.5804945000000000, 0.1183908200000000, 0.0000733100000000 ] - [ 0.5804852300000000, 0.1183625200000000, 0.0000739500000000 ] - [ 0.0000000000000000, 0.0285362400000000, -0.0175628000000000 ] - [ 0.0000000000000000, 0.0285935400000000, -0.0175622000000000 ] - [ 0.0000000000000000, 0.0285218900000000, -0.0174823100000000 ] - [ 0.0000000000000000, 0.0285283000000000, -0.0175115200000000 ] - [ 0.5806027300000000, -0.1182957100000000, -0.0000236200000000 ] - [ 0.5805465100000000, -0.1183093500000000, -0.0000232800000000 ] - [ 0.5805007700000000, -0.1183425300000000, 0.0000337100000000 ] - [ 0.5805322000000001, -0.1183510600000000, 0.0000535000000000 ] - [ 0.0000000000000000, 0.0285180400000000, 0.0175264600000000 ] - [ 0.0000000000000000, 0.0285288600000000, 0.0175122500000000 ] - [ 0.0000000000000000, 0.0285747000000000, 0.0175860800000000 ] - [ 0.0000000000000000, 0.0285631900000000, 0.0176016700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004610800000000, -0.0528071200000000, -0.0416193300000000 ] - [ 0.0001498000000000, -0.0528053400000000, -0.0416175800000000 ] - [ -0.0000101100000000, -0.0528058500000000, -0.0416175500000000 ] - [ 0.0000132700000000, -0.0528055500000000, -0.0416174800000000 ] - [ -0.0000101100000000, -0.0528058500000000, 0.0416175500000000 ] - [ 0.0000132700000000, -0.0528055500000000, 0.0416174800000000 ] - [ -0.0004610800000000, -0.0528071200000000, 0.0416193300000000 ] - [ 0.0001498000000000, -0.0528053400000000, 0.0416175800000000 ] - [ 0.0008664600000000, 0.0522069300000000, 0.0422920100000000 ] - [ 0.0008614800000000, 0.0533989100000000, 0.0409474800000000 ] - [ 0.0000048300000000, 0.0527853300000000, 0.0416067700000000 ] - [ 0.0000051000000000, 0.0528260000000000, 0.0416281100000000 ] - [ 0.0008664600000000, 0.0522069300000000, -0.0422920100000000 ] - [ 0.0008614800000000, 0.0533989100000000, -0.0409474800000000 ] - [ 0.0000048300000000, 0.0527853300000000, -0.0416067700000000 ] - [ 0.0000051000000000, 0.0528260000000000, -0.0416281100000000 ] - [ -0.0114720200000000, 0.0304698000000000, 0.0000000000000000 ] - [ 0.0002617600000000, 0.0305303800000000, 0.0000000000000000 ] - [ -0.0000022800000000, 0.0305304200000000, 0.0000000000000000 ] - [ 0.0000096000000000, 0.0305308400000000, 0.0000000000000000 ] - [ 0.0000323000000000, -0.0305506900000000, 0.0000492200000000 ] - [ 0.0000324100000000, -0.0305111700000000, -0.0000485200000000 ] - [ 0.0000323000000000, -0.0305506900000000, -0.0000492200000000 ] - [ 0.0000324100000000, -0.0305111700000000, 0.0000485200000000 ] - [ 0.0000053200000000, -0.0527965700000000, -0.0416132400000000 ] - [ 0.0000057300000000, -0.0528151000000000, -0.0416227800000000 ] - [ 0.0000035700000000, -0.0527941400000000, -0.0416169800000000 ] - [ 0.0000038400000000, -0.0528173500000000, -0.0416181800000000 ] - [ 0.0000035700000000, -0.0527941400000000, 0.0416169800000000 ] - [ 0.0000038400000000, -0.0528173500000000, 0.0416181800000000 ] - [ 0.0000053200000000, -0.0527965700000000, 0.0416132400000000 ] - [ 0.0000057300000000, -0.0528151000000000, 0.0416227800000000 ] - [ -0.0001150200000000, 0.0528066700000000, 0.0416177600000000 ] - [ 0.0002170000000000, 0.0528060800000000, 0.0416173600000000 ] - [ -0.0000265600000000, 0.0528055800000000, 0.0416174800000000 ] - [ 0.0000336600000000, 0.0528056200000000, 0.0416175800000000 ] - [ -0.0001150200000000, 0.0528066700000000, -0.0416177600000000 ] - [ 0.0002170000000000, 0.0528060800000000, -0.0416173600000000 ] - [ -0.0000265600000000, 0.0528055800000000, -0.0416174800000000 ] - [ 0.0000336600000000, 0.0528056200000000, -0.0416175800000000 ] - [ 0.0000180300000000, 0.0306428600000000, 0.0000000000000000 ] - [ 0.0000185700000000, 0.0304209600000000, 0.0000000000000000 ] - [ 0.0000042300000000, 0.0305432700000000, 0.0000000000000000 ] - [ 0.0000043400000000, 0.0305186200000000, 0.0000000000000000 ] - [ -0.0000345400000000, -0.0305306500000000, -0.0000002300000000 ] - [ 0.0000296800000000, -0.0305307900000000, -0.0000002400000000 ] - [ -0.0000345400000000, -0.0305306500000000, 0.0000002300000000 ] - [ 0.0000296800000000, -0.0305307900000000, 0.0000002400000000 ] - [ -0.0000322500000000, 0.0000002100000000, -0.0000009800000000 ] - [ 0.0000183200000000, -0.0000001000000000, -0.0000003500000000 ] - [ 0.0000395000000000, 0.0000001800000000, 0.0000000400000000 ] - [ -0.0000013600000000, -0.0000000400000000, -0.0000001600000000 ] - [ -0.0000322500000000, 0.0000002100000000, 0.0000009800000000 ] - [ 0.0000183200000000, -0.0000001000000000, 0.0000003500000000 ] - [ 0.0000395000000000, 0.0000001800000000, -0.0000000400000000 ] - [ -0.0000013600000000, -0.0000000400000000, 0.0000001600000000 ] - [ -0.0000603400000000, 0.0000566400000000, 0.0002316300000000 ] - [ -0.0000614100000000, -0.0000561500000000, -0.0002300800000000 ] - [ 0.0000020500000000, -0.0000240100000000, -0.0000121100000000 ] - [ 0.0000020000000000, 0.0000238600000000, 0.0000121000000000 ] - [ -0.0000603400000000, 0.0000566400000000, -0.0002316300000000 ] - [ -0.0000614100000000, -0.0000561500000000, 0.0002300800000000 ] - [ 0.0000020500000000, -0.0000240100000000, 0.0000121100000000 ] - [ 0.0000020000000000, 0.0000238600000000, -0.0000121000000000 ] - [ -0.5810249300000000, -0.1188311200000000, 0.0000000000000000 ] - [ -0.5800044100000000, -0.1186977100000000, 0.0000000000000000 ] - [ -0.5805105300000000, -0.1183501600000000, 0.0000000000000000 ] - [ -0.5805541100000000, -0.1183893400000000, 0.0000000000000000 ] - [ 0.0000967400000000, -0.0285320200000000, -0.0175444600000000 ] - [ -0.0000889200000000, -0.0285320900000000, -0.0175452300000000 ] - [ 0.0000311300000000, -0.0285315000000000, -0.0175430000000000 ] - [ 0.0000018500000000, -0.0285320400000000, -0.0175442700000000 ] - [ 0.0000311300000000, -0.0285315000000000, 0.0175430000000000 ] - [ 0.0000018500000000, -0.0285320400000000, 0.0175442700000000 ] - [ 0.0000967400000000, -0.0285320200000000, 0.0175444600000000 ] - [ -0.0000889200000000, -0.0285320900000000, 0.0175452300000000 ] - [ -0.5804623700000000, 0.1182791500000000, 0.0001298700000000 ] - [ -0.5805918000000000, 0.1184030200000000, -0.0000319300000000 ] - [ -0.5804623700000000, 0.1182791500000000, -0.0001298700000000 ] - [ -0.5805918000000000, 0.1184030200000000, 0.0000319300000000 ] - [ 0.5804632400000000, 0.1183406100000000, 0.0000306100000000 ] - [ 0.5805928100000000, 0.1184644800000000, -0.0001304200000000 ] - [ 0.5804632400000000, 0.1183406100000000, -0.0000306100000000 ] - [ 0.5805928100000000, 0.1184644800000000, 0.0001304200000000 ] - [ 0.0019213600000000, 0.0297188300000000, -0.0167148900000000 ] - [ 0.0018721100000000, 0.0273773200000000, -0.0183615800000000 ] - [ 0.0000036800000000, 0.0285392000000000, -0.0175473200000000 ] - [ 0.0000036600000000, 0.0285273700000000, -0.0175447700000000 ] - [ 0.5810533700000000, -0.1180429900000000, 0.0000000000000000 ] - [ 0.5800205700000000, -0.1179073100000000, 0.0000000000000000 ] - [ 0.5805023100000000, -0.1183555200000000, 0.0000000000000000 ] - [ 0.5805456600000000, -0.1183946800000000, 0.0000000000000000 ] - [ 0.0019213600000000, 0.0297188300000000, 0.0167148900000000 ] - [ 0.0018721100000000, 0.0273773200000000, 0.0183615800000000 ] - [ 0.0000036800000000, 0.0285392000000000, 0.0175473200000000 ] - [ 0.0000036600000000, 0.0285273700000000, 0.0175447700000000 ] - [ -0.5802854600000000, -0.1180628500000000, 0.0000000000000000 ] - [ -0.5805767500000000, -0.1184328700000000, 0.0000000000000000 ] - [ -0.5805310700000000, -0.1183502100000000, 0.0000000000000000 ] - [ -0.5805254700000000, -0.1183604500000000, 0.0000000000000000 ] - [ 0.0000176400000000, -0.0285747900000000, -0.0176498200000000 ] - [ 0.0000178700000000, -0.0284898300000000, -0.0174410100000000 ] - [ -0.0000192300000000, -0.0285014800000000, -0.0175261500000000 ] - [ -0.0000193800000000, -0.0285633000000000, -0.0175631500000000 ] - [ -0.0000192300000000, -0.0285014800000000, 0.0175261500000000 ] - [ -0.0000193800000000, -0.0285633000000000, 0.0175631500000000 ] - [ 0.0000176400000000, -0.0285747900000000, 0.0176498200000000 ] - [ 0.0000178700000000, -0.0284898300000000, 0.0174410100000000 ] - [ -0.5804760799999999, 0.1183156700000000, -0.0000254800000000 ] - [ -0.5805517600000000, 0.1184358000000000, 0.0000554400000000 ] - [ -0.5804760799999999, 0.1183156700000000, 0.0000254800000000 ] - [ -0.5805517600000000, 0.1184358000000000, -0.0000554400000000 ] - [ 0.5805033800000000, 0.1183069100000000, -0.0000561700000000 ] - [ 0.5805791800000000, 0.1184271600000000, 0.0000251000000000 ] - [ 0.5805033800000000, 0.1183069100000000, 0.0000561700000000 ] - [ 0.5805791800000000, 0.1184271600000000, -0.0000251000000000 ] - [ -0.0000881500000000, 0.0285321900000000, -0.0175448700000000 ] - [ 0.0000142700000000, 0.0285324700000000, -0.0175452500000000 ] - [ 0.0000255000000000, 0.0285329000000000, -0.0175456600000000 ] - [ 0.0000039300000000, 0.0285330000000000, -0.0175459100000000 ] - [ 0.5804745800000000, -0.1183099900000000, 0.0000000000000000 ] - [ 0.5807685100000000, -0.1186837600000000, 0.0000000000000000 ] - [ 0.5805308000000000, -0.1183841900000000, 0.0000000000000000 ] - [ 0.5805261400000000, -0.1183948700000000, 0.0000000000000000 ] - [ -0.0000881500000000, 0.0285321900000000, 0.0175448700000000 ] - [ 0.0000142700000000, 0.0285324700000000, 0.0175452500000000 ] - [ 0.0000255000000000, 0.0285329000000000, 0.0175456600000000 ] - [ 0.0000039300000000, 0.0285330000000000, 0.0175459100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000000000000000, -0.0522928000000000, -0.0404602900000000 ] - [ -0.0000000000000000, -0.0528544200000000, -0.0415393300000000 ] - [ -0.0000000000000000, -0.0529001100000000, -0.0416450600000000 ] - [ -0.0000000000000000, -0.0528491000000000, -0.0416422500000000 ] - [ -0.0000000000000000, -0.0529001100000000, 0.0416450600000000 ] - [ -0.0000000000000000, -0.0528491000000000, 0.0416422500000000 ] - [ -0.0000000000000000, -0.0522928000000000, 0.0404602900000000 ] - [ -0.0000000000000000, -0.0528544200000000, 0.0415393300000000 ] - [ -0.0008110900000000, 0.0529584100000000, 0.0411555400000000 ] - [ 0.0008110900000000, 0.0529584100000000, 0.0411555400000000 ] - [ -0.0000487100000000, 0.0527861000000000, 0.0416147400000000 ] - [ 0.0000487100000000, 0.0527861000000000, 0.0416147400000000 ] - [ -0.0008110900000000, 0.0529584100000000, -0.0411555400000000 ] - [ 0.0008110900000000, 0.0529584100000000, -0.0411555400000000 ] - [ -0.0000487100000000, 0.0527861000000000, -0.0416147400000000 ] - [ 0.0000487100000000, 0.0527861000000000, -0.0416147400000000 ] - [ -0.0000000000000000, 0.0265003400000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0304878500000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0303989800000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0305029200000000, -0.0000000000000000 ] - [ -0.0000197000000000, -0.0305909100000000, 0.0000437100000000 ] - [ 0.0000197000000000, -0.0305909100000000, 0.0000437100000000 ] - [ -0.0000197000000000, -0.0305909100000000, -0.0000437100000000 ] - [ 0.0000197000000000, -0.0305909100000000, -0.0000437100000000 ] - [ -0.0000577200000000, -0.0528043600000000, -0.0416154100000000 ] - [ 0.0000577200000000, -0.0528043600000000, -0.0416154100000000 ] - [ -0.0000072600000000, -0.0527896800000000, -0.0416163700000000 ] - [ 0.0000072600000000, -0.0527896800000000, -0.0416163700000000 ] - [ -0.0000072600000000, -0.0527896800000000, 0.0416163700000000 ] - [ 0.0000072600000000, -0.0527896800000000, 0.0416163700000000 ] - [ -0.0000577200000000, -0.0528043600000000, 0.0416154100000000 ] - [ 0.0000577200000000, -0.0528043600000000, 0.0416154100000000 ] - [ -0.0000000000000000, 0.0528658300000000, 0.0416164400000000 ] - [ -0.0000000000000000, 0.0528125200000000, 0.0415886000000000 ] - [ -0.0000000000000000, 0.0527802100000000, 0.0416070400000000 ] - [ -0.0000000000000000, 0.0527782500000000, 0.0415983500000000 ] - [ -0.0000000000000000, 0.0528658300000000, -0.0416164400000000 ] - [ -0.0000000000000000, 0.0528125200000000, -0.0415886000000000 ] - [ -0.0000000000000000, 0.0527802100000000, -0.0416070400000000 ] - [ -0.0000000000000000, 0.0527782500000000, -0.0415983500000000 ] - [ -0.0001098300000000, 0.0305300700000000, -0.0000000000000000 ] - [ 0.0001098300000000, 0.0305300700000000, -0.0000000000000000 ] - [ -0.0000120500000000, 0.0305433700000000, -0.0000000000000000 ] - [ 0.0000120500000000, 0.0305433700000000, -0.0000000000000000 ] - [ -0.0000000000000000, -0.0305076100000000, -0.0000305100000000 ] - [ -0.0000000000000000, -0.0305265500000000, 0.0000065200000000 ] - [ -0.0000000000000000, -0.0305076100000000, 0.0000305100000000 ] - [ -0.0000000000000000, -0.0305265500000000, -0.0000065200000000 ] - [ -0.0000000000000000, 0.0003279300000000, -0.0003091700000000 ] - [ -0.0000000000000000, 0.0000048700000000, 0.0000311900000000 ] - [ -0.0000000000000000, 0.0000500300000000, 0.0000170300000000 ] - [ -0.0000000000000000, -0.0000105200000000, 0.0000083700000000 ] - [ -0.0000000000000000, 0.0003279300000000, 0.0003091700000000 ] - [ -0.0000000000000000, 0.0000048700000000, -0.0000311900000000 ] - [ -0.0000000000000000, 0.0000500300000000, -0.0000170300000000 ] - [ -0.0000000000000000, -0.0000105200000000, -0.0000083700000000 ] - [ 0.0000017500000000, -0.0000105100000000, 0.0001106700000000 ] - [ -0.0000017500000000, -0.0000105100000000, 0.0001106700000000 ] - [ 0.0000061600000000, -0.0000456300000000, -0.0000266500000000 ] - [ -0.0000061600000000, -0.0000456300000000, -0.0000266500000000 ] - [ 0.0000017500000000, -0.0000105100000000, -0.0001106700000000 ] - [ -0.0000017500000000, -0.0000105100000000, -0.0001106700000000 ] - [ 0.0000061600000000, -0.0000456300000000, 0.0000266500000000 ] - [ -0.0000061600000000, -0.0000456300000000, 0.0000266500000000 ] - [ -0.5808098400000000, -0.1183479000000000, -0.0000000000000000 ] - [ -0.5815679700000000, -0.1173509600000000, -0.0000000000000000 ] - [ -0.5804884800000000, -0.1183681100000000, -0.0000000000000000 ] - [ -0.5805176800000000, -0.1183640100000000, -0.0000000000000000 ] - [ -0.0000000000000000, -0.0283611900000000, -0.0172263600000000 ] - [ -0.0000000000000000, -0.0285457900000000, -0.0175176300000000 ] - [ -0.0000000000000000, -0.0284197800000000, -0.0171859400000000 ] - [ -0.0000000000000000, -0.0285032200000000, -0.0175569800000000 ] - [ -0.0000000000000000, -0.0284197800000000, 0.0171859400000000 ] - [ -0.0000000000000000, -0.0285032200000000, 0.0175569800000000 ] - [ -0.0000000000000000, -0.0283611900000000, 0.0172263600000000 ] - [ -0.0000000000000000, -0.0285457900000000, 0.0175176300000000 ] - [ -0.5804910300000000, 0.1183872700000000, -0.0000383200000000 ] - [ -0.5805130600000000, 0.1183557500000000, 0.0000300200000000 ] - [ -0.5804910300000000, 0.1183872700000000, 0.0000383200000000 ] - [ -0.5805130600000000, 0.1183557500000000, -0.0000300200000000 ] - [ 0.5805130600000000, 0.1183557500000000, 0.0000300200000000 ] - [ 0.5804910300000000, 0.1183872700000000, -0.0000383200000000 ] - [ 0.5805130600000000, 0.1183557500000000, -0.0000300200000000 ] - [ 0.5804910300000000, 0.1183872700000000, 0.0000383200000000 ] - [ 0.0010588600000000, 0.0291339400000000, -0.0174526200000000 ] - [ -0.0010588600000000, 0.0291339400000000, -0.0174526200000000 ] - [ 0.0000059300000000, 0.0285305700000000, -0.0175652600000000 ] - [ -0.0000059300000000, 0.0285305700000000, -0.0175652600000000 ] - [ 0.5815679700000000, -0.1173509600000000, -0.0000000000000000 ] - [ 0.5808098400000000, -0.1183479000000000, -0.0000000000000000 ] - [ 0.5805176800000000, -0.1183640100000000, -0.0000000000000000 ] - [ 0.5804884800000000, -0.1183681100000000, -0.0000000000000000 ] - [ 0.0010588600000000, 0.0291339400000000, 0.0174526200000000 ] - [ -0.0010588600000000, 0.0291339400000000, 0.0174526200000000 ] - [ 0.0000059300000000, 0.0285305700000000, 0.0175652600000000 ] - [ -0.0000059300000000, 0.0285305700000000, 0.0175652600000000 ] - [ -0.5807790500000000, -0.1186853700000000, -0.0000000000000000 ] - [ -0.5806191300000000, -0.1182817600000000, -0.0000000000000000 ] - [ -0.5806384300000000, -0.1184377400000000, -0.0000000000000000 ] - [ -0.5805120700000000, -0.1184143500000000, -0.0000000000000000 ] - [ 0.0000270300000000, -0.0286228400000000, -0.0176385600000000 ] - [ -0.0000270300000000, -0.0286228400000000, -0.0176385600000000 ] - [ -0.0000025700000000, -0.0285406600000000, -0.0175489900000000 ] - [ 0.0000025700000000, -0.0285406600000000, -0.0175489900000000 ] - [ -0.0000025700000000, -0.0285406600000000, 0.0175489900000000 ] - [ 0.0000025700000000, -0.0285406600000000, 0.0175489900000000 ] - [ 0.0000270300000000, -0.0286228400000000, 0.0176385600000000 ] - [ -0.0000270300000000, -0.0286228400000000, 0.0176385600000000 ] - [ -0.5805060399999999, 0.1183306500000000, -0.0000077400000000 ] - [ -0.5804778100000000, 0.1183142400000000, -0.0000629300000000 ] - [ -0.5805060399999999, 0.1183306500000000, 0.0000077400000000 ] - [ -0.5804778100000000, 0.1183142400000000, 0.0000629300000000 ] - [ 0.5804778100000000, 0.1183142400000000, -0.0000629300000000 ] - [ 0.5805060399999999, 0.1183306500000000, -0.0000077400000000 ] - [ 0.5804778100000000, 0.1183142400000000, 0.0000629300000000 ] - [ 0.5805060399999999, 0.1183306500000000, 0.0000077400000000 ] - [ -0.0000000000000000, 0.0282039600000000, -0.0175497300000000 ] - [ -0.0000000000000000, 0.0284228100000000, -0.0174866500000000 ] - [ -0.0000000000000000, 0.0284865400000000, -0.0175303600000000 ] - [ -0.0000000000000000, 0.0284851700000000, -0.0175344000000000 ] - [ 0.5806191300000000, -0.1182817600000000, -0.0000000000000000 ] - [ 0.5807790500000000, -0.1186853700000000, -0.0000000000000000 ] - [ 0.5805120700000000, -0.1184143500000000, -0.0000000000000000 ] - [ 0.5806384300000000, -0.1184377400000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0282039600000000, 0.0175497300000000 ] - [ -0.0000000000000000, 0.0284228100000000, 0.0174866500000000 ] - [ -0.0000000000000000, 0.0284865400000000, 0.0175303600000000 ] - [ -0.0000000000000000, 0.0284851700000000, 0.0175344000000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0533559200000000, -0.0427737400000000 ] - [ 0.0000000000000000, -0.0527897700000000, -0.0416955200000000 ] - [ 0.0000000000000000, -0.0527450100000000, -0.0415892300000000 ] - [ 0.0000000000000000, -0.0527958700000000, -0.0415915100000000 ] - [ 0.0000000000000000, -0.0527450100000000, 0.0415892300000000 ] - [ 0.0000000000000000, -0.0527958700000000, 0.0415915100000000 ] - [ 0.0000000000000000, -0.0533559200000000, 0.0427737400000000 ] - [ 0.0000000000000000, -0.0527897700000000, 0.0416955200000000 ] - [ 0.0008132700000000, 0.0526221800000000, 0.0420789400000000 ] - [ -0.0008132700000000, 0.0526221800000000, 0.0420789400000000 ] - [ 0.0000484900000000, 0.0527909500000000, 0.0416191100000000 ] - [ -0.0000484900000000, 0.0527909500000000, 0.0416191100000000 ] - [ 0.0008132700000000, 0.0526221800000000, -0.0420789400000000 ] - [ -0.0008132700000000, 0.0526221800000000, -0.0420789400000000 ] - [ 0.0000484900000000, 0.0527909500000000, -0.0416191100000000 ] - [ -0.0000484900000000, 0.0527909500000000, -0.0416191100000000 ] - [ 0.0000000000000000, 0.0387822100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0305401900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0306288700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0305242500000000, 0.0000000000000000 ] - [ 0.0000198500000000, -0.0305039400000000, -0.0000443900000000 ] - [ -0.0000198500000000, -0.0305039400000000, -0.0000443900000000 ] - [ 0.0000198500000000, -0.0305039400000000, 0.0000443900000000 ] - [ -0.0000198500000000, -0.0305039400000000, 0.0000443900000000 ] - [ 0.0000580500000000, -0.0528406700000000, -0.0416179000000000 ] - [ -0.0000580500000000, -0.0528406700000000, -0.0416179000000000 ] - [ 0.0000072800000000, -0.0528556400000000, -0.0416178400000000 ] - [ -0.0000072800000000, -0.0528556400000000, -0.0416178400000000 ] - [ 0.0000072800000000, -0.0528556400000000, 0.0416178400000000 ] - [ -0.0000072800000000, -0.0528556400000000, 0.0416178400000000 ] - [ 0.0000580500000000, -0.0528406700000000, 0.0416179000000000 ] - [ -0.0000580500000000, -0.0528406700000000, 0.0416179000000000 ] - [ 0.0000000000000000, 0.0527100700000000, 0.0416166900000000 ] - [ 0.0000000000000000, 0.0527606000000000, 0.0416435100000000 ] - [ 0.0000000000000000, 0.0527969800000000, 0.0416270400000000 ] - [ 0.0000000000000000, 0.0527989000000000, 0.0416357900000000 ] - [ 0.0000000000000000, 0.0527100700000000, -0.0416166900000000 ] - [ 0.0000000000000000, 0.0527606000000000, -0.0416435100000000 ] - [ 0.0000000000000000, 0.0527969800000000, -0.0416270400000000 ] - [ 0.0000000000000000, 0.0527989000000000, -0.0416357900000000 ] - [ 0.0001102600000000, 0.0304953500000000, 0.0000000000000000 ] - [ -0.0001102600000000, 0.0304953500000000, 0.0000000000000000 ] - [ 0.0000123000000000, 0.0304838000000000, 0.0000000000000000 ] - [ -0.0000123000000000, 0.0304838000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0305878400000000, 0.0000309800000000 ] - [ 0.0000000000000000, -0.0305690100000000, -0.0000063800000000 ] - [ 0.0000000000000000, -0.0305878400000000, -0.0000309800000000 ] - [ 0.0000000000000000, -0.0305690100000000, 0.0000063800000000 ] - [ 0.0000000000000000, -0.0003656600000000, 0.0003149300000000 ] - [ 0.0000000000000000, -0.0000389400000000, -0.0000307000000000 ] - [ 0.0000000000000000, -0.0000840600000000, -0.0000170400000000 ] - [ 0.0000000000000000, -0.0000235900000000, -0.0000084000000000 ] - [ 0.0000000000000000, -0.0003656600000000, -0.0003149300000000 ] - [ 0.0000000000000000, -0.0000389400000000, 0.0000307000000000 ] - [ 0.0000000000000000, -0.0000840600000000, 0.0000170400000000 ] - [ 0.0000000000000000, -0.0000235900000000, 0.0000084000000000 ] - [ -0.0000011300000000, -0.0000240600000000, -0.0001122000000000 ] - [ 0.0000011300000000, -0.0000240600000000, -0.0001122000000000 ] - [ -0.0000061200000000, 0.0000116800000000, 0.0000267200000000 ] - [ 0.0000061200000000, 0.0000116800000000, 0.0000267200000000 ] - [ -0.0000011300000000, -0.0000240600000000, 0.0001122000000000 ] - [ 0.0000011300000000, -0.0000240600000000, 0.0001122000000000 ] - [ -0.0000061200000000, 0.0000116800000000, -0.0000267200000000 ] - [ 0.0000061200000000, 0.0000116800000000, -0.0000267200000000 ] - [ -0.5802301700000000, -0.1184167800000000, 0.0000000000000000 ] - [ -0.5795255000000000, -0.1193927100000000, 0.0000000000000000 ] - [ -0.5805674600000000, -0.1184111800000000, 0.0000000000000000 ] - [ -0.5805383700000000, -0.1184153000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0287396500000000, -0.0178618000000000 ] - [ 0.0000000000000000, -0.0285528100000000, -0.0175738200000000 ] - [ 0.0000000000000000, -0.0286747600000000, -0.0178949700000000 ] - [ 0.0000000000000000, -0.0285946400000000, -0.0175322100000000 ] - [ 0.0000000000000000, -0.0286747600000000, 0.0178949700000000 ] - [ 0.0000000000000000, -0.0285946400000000, 0.0175322100000000 ] - [ 0.0000000000000000, -0.0287396500000000, 0.0178618000000000 ] - [ 0.0000000000000000, -0.0285528100000000, 0.0175738200000000 ] - [ -0.5805633300000000, 0.1183225600000000, 0.0000380400000000 ] - [ -0.5805417100000000, 0.1183539800000000, -0.0000307900000000 ] - [ -0.5805633300000000, 0.1183225600000000, -0.0000380400000000 ] - [ -0.5805417100000000, 0.1183539800000000, 0.0000307900000000 ] - [ 0.5805417100000000, 0.1183539800000000, -0.0000307900000000 ] - [ 0.5805633300000000, 0.1183225600000000, 0.0000380400000000 ] - [ 0.5805417100000000, 0.1183539800000000, 0.0000307900000000 ] - [ 0.5805633300000000, 0.1183225600000000, -0.0000380400000000 ] - [ -0.0010531700000000, 0.0278990100000000, -0.0176383500000000 ] - [ 0.0010531700000000, 0.0278990100000000, -0.0176383500000000 ] - [ -0.0000059200000000, 0.0285006400000000, -0.0175255600000000 ] - [ 0.0000059200000000, 0.0285006400000000, -0.0175255600000000 ] - [ 0.5795255000000000, -0.1193927100000000, 0.0000000000000000 ] - [ 0.5802301700000000, -0.1184167800000000, 0.0000000000000000 ] - [ 0.5805383700000000, -0.1184153000000000, 0.0000000000000000 ] - [ 0.5805674600000000, -0.1184111800000000, 0.0000000000000000 ] - [ -0.0010531700000000, 0.0278990100000000, 0.0176383500000000 ] - [ 0.0010531700000000, 0.0278990100000000, 0.0176383500000000 ] - [ -0.0000059200000000, 0.0285006400000000, 0.0175255600000000 ] - [ 0.0000059200000000, 0.0285006400000000, 0.0175255600000000 ] - [ -0.5802729700000000, -0.1180926600000000, 0.0000000000000000 ] - [ -0.5804374600000000, -0.1184969800000000, 0.0000000000000000 ] - [ -0.5804167900000000, -0.1183412300000000, 0.0000000000000000 ] - [ -0.5805441300000000, -0.1183655000000000, 0.0000000000000000 ] - [ -0.0000272400000000, -0.0284750400000000, -0.0174513700000000 ] - [ 0.0000272400000000, -0.0284750400000000, -0.0174513700000000 ] - [ 0.0000027000000000, -0.0285578900000000, -0.0175405400000000 ] - [ -0.0000027000000000, -0.0285578900000000, -0.0175405400000000 ] - [ 0.0000027000000000, -0.0285578900000000, 0.0175405400000000 ] - [ -0.0000027000000000, -0.0285578900000000, 0.0175405400000000 ] - [ -0.0000272400000000, -0.0284750400000000, 0.0174513700000000 ] - [ 0.0000272400000000, -0.0284750400000000, 0.0174513700000000 ] - [ -0.5805496600000000, 0.1183801400000000, 0.0000068700000000 ] - [ -0.5805780000000000, 0.1183960000000000, 0.0000623100000000 ] - [ -0.5805496600000000, 0.1183801400000000, -0.0000068700000000 ] - [ -0.5805780000000000, 0.1183960000000000, -0.0000623100000000 ] - [ 0.5805780000000000, 0.1183960000000000, 0.0000623100000000 ] - [ 0.5805496600000000, 0.1183801400000000, 0.0000068700000000 ] - [ 0.5805780000000000, 0.1183960000000000, -0.0000623100000000 ] - [ 0.5805496600000000, 0.1183801400000000, -0.0000068700000000 ] - [ 0.0000000000000000, 0.0288284700000000, -0.0175407000000000 ] - [ 0.0000000000000000, 0.0286078100000000, -0.0176036600000000 ] - [ 0.0000000000000000, 0.0285443600000000, -0.0175603000000000 ] - [ 0.0000000000000000, 0.0285459300000000, -0.0175567300000000 ] - [ 0.5804374600000000, -0.1184969800000000, 0.0000000000000000 ] - [ 0.5802729700000000, -0.1180926600000000, 0.0000000000000000 ] - [ 0.5805441300000000, -0.1183655000000000, 0.0000000000000000 ] - [ 0.5804167900000000, -0.1183412300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0288284700000000, 0.0175407000000000 ] - [ 0.0000000000000000, 0.0286078100000000, 0.0176036600000000 ] - [ 0.0000000000000000, 0.0285443600000000, 0.0175603000000000 ] - [ 0.0000000000000000, 0.0285459300000000, 0.0175567300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000000000000000, -0.0514711500000000, -0.0403988000000000 ] - [ -0.0000000000000000, -0.0527255500000000, -0.0416090900000000 ] - [ -0.0000000000000000, -0.0528834800000000, -0.0415446100000000 ] - [ -0.0000000000000000, -0.0528214300000000, -0.0416020400000000 ] - [ -0.0000000000000000, -0.0527287300000000, 0.0416862100000000 ] - [ -0.0000000000000000, -0.0527900900000000, 0.0416281500000000 ] - [ -0.0000000000000000, -0.0541241900000000, 0.0428200100000000 ] - [ -0.0000000000000000, -0.0528858600000000, 0.0416235700000000 ] - [ 0.0006163300000000, 0.0525019800000000, 0.0417176100000000 ] - [ -0.0006163300000000, 0.0525019800000000, 0.0417176100000000 ] - [ -0.0000706600000000, 0.0527710000000000, 0.0416932200000000 ] - [ 0.0000706600000000, 0.0527710000000000, 0.0416932200000000 ] - [ -0.0006138700000000, 0.0531079700000000, -0.0415104400000000 ] - [ 0.0006138700000000, 0.0531079700000000, -0.0415104400000000 ] - [ 0.0000711100000000, 0.0528402800000000, -0.0415362400000000 ] - [ -0.0000711100000000, 0.0528402800000000, -0.0415362400000000 ] - [ -0.0000000000000000, 0.0305465300000000, -0.0085935800000000 ] - [ -0.0000000000000000, 0.0305270000000000, -0.0001126300000000 ] - [ -0.0000000000000000, 0.0305266700000000, 0.0000967600000000 ] - [ -0.0000000000000000, 0.0305271200000000, 0.0000451800000000 ] - [ 0.0000489100000000, -0.0304831100000000, 0.0000277800000000 ] - [ -0.0000489100000000, -0.0304831100000000, 0.0000277800000000 ] - [ -0.0000488500000000, -0.0305721800000000, 0.0000268400000000 ] - [ 0.0000488500000000, -0.0305721800000000, 0.0000268400000000 ] - [ 0.0000343000000000, -0.0528768900000000, -0.0416548600000000 ] - [ -0.0000343000000000, -0.0528768900000000, -0.0416548600000000 ] - [ -0.0000251600000000, -0.0527610300000000, -0.0415670700000000 ] - [ 0.0000251600000000, -0.0527610300000000, -0.0415670700000000 ] - [ 0.0000253000000000, -0.0528508900000000, 0.0416636400000000 ] - [ -0.0000253000000000, -0.0528508900000000, 0.0416636400000000 ] - [ -0.0000339400000000, -0.0527353600000000, 0.0415765800000000 ] - [ 0.0000339400000000, -0.0527353600000000, 0.0415765800000000 ] - [ -0.0000000000000000, 0.0528511600000000, 0.0416515500000000 ] - [ -0.0000000000000000, 0.0528879200000000, 0.0416309800000000 ] - [ -0.0000000000000000, 0.0527739600000000, 0.0416257700000000 ] - [ -0.0000000000000000, 0.0528118400000000, 0.0416294700000000 ] - [ -0.0000000000000000, 0.0527602100000000, -0.0415784700000000 ] - [ -0.0000000000000000, 0.0527213200000000, -0.0415990300000000 ] - [ -0.0000000000000000, 0.0528368200000000, -0.0416044600000000 ] - [ -0.0000000000000000, 0.0527990400000000, -0.0416008100000000 ] - [ -0.0000002200000000, 0.0305274400000000, 0.0000156000000000 ] - [ 0.0000002200000000, 0.0305274400000000, 0.0000156000000000 ] - [ 0.0000000700000000, 0.0305273400000000, 0.0000113700000000 ] - [ -0.0000000700000000, 0.0305273400000000, 0.0000113700000000 ] - [ -0.0000000000000000, -0.0305585000000000, -0.0000041200000000 ] - [ -0.0000000000000000, -0.0305211100000000, -0.0000103500000000 ] - [ -0.0000000000000000, -0.0304972800000000, -0.0000035800000000 ] - [ -0.0000000000000000, -0.0305343600000000, -0.0000101300000000 ] - [ -0.0000000000000000, -0.0002965600000000, -0.0000005500000000 ] - [ -0.0000000000000000, -0.0000301900000000, -0.0000281400000000 ] - [ -0.0000000000000000, 0.0001012200000000, 0.0001698800000000 ] - [ -0.0000000000000000, 0.0000228300000000, 0.0000375500000000 ] - [ -0.0000000000000000, 0.0002939500000000, -0.0000002400000000 ] - [ -0.0000000000000000, 0.0000297100000000, -0.0000277300000000 ] - [ -0.0000000000000000, -0.0001008400000000, 0.0001719300000000 ] - [ -0.0000000000000000, -0.0000230800000000, 0.0000377900000000 ] - [ 0.0000638200000000, 0.0000055900000000, -0.0000400600000000 ] - [ -0.0000638200000000, 0.0000055900000000, -0.0000400600000000 ] - [ -0.0000082700000000, 0.0000025800000000, 0.0000164100000000 ] - [ 0.0000082700000000, 0.0000025800000000, 0.0000164100000000 ] - [ -0.0000633400000000, -0.0000059400000000, -0.0000391500000000 ] - [ 0.0000633400000000, -0.0000059400000000, -0.0000391500000000 ] - [ 0.0000083200000000, -0.0000028700000000, 0.0000166100000000 ] - [ -0.0000083200000000, -0.0000028700000000, 0.0000166100000000 ] - [ -0.5805303700000000, -0.1183714100000000, 0.0006863400000000 ] - [ -0.5805279000000000, -0.1183733300000000, -0.0000851900000000 ] - [ -0.5805283100000000, -0.1183721000000000, -0.0000507800000000 ] - [ -0.5805283900000000, -0.1183720000000000, -0.0000008600000000 ] - [ -0.0000000000000000, -0.0285904700000000, -0.0178894500000000 ] - [ -0.0000000000000000, -0.0285572200000000, -0.0175586200000000 ] - [ -0.0000000000000000, -0.0280317100000000, -0.0157748300000000 ] - [ -0.0000000000000000, -0.0284893300000000, -0.0175197400000000 ] - [ -0.0000000000000000, -0.0290492900000000, 0.0193751000000000 ] - [ -0.0000000000000000, -0.0285723000000000, 0.0175664800000000 ] - [ -0.0000000000000000, -0.0284752100000000, 0.0171957600000000 ] - [ -0.0000000000000000, -0.0285041500000000, 0.0175284500000000 ] - [ -0.5806513800000001, 0.1186260000000000, -0.0001650100000000 ] - [ -0.5806143200000000, 0.1183669300000000, -0.0000084200000000 ] - [ -0.5804093400000000, 0.1181197300000000, -0.0001655700000000 ] - [ -0.5804427800000000, 0.1183765100000000, -0.0000082600000000 ] - [ 0.5806143200000000, 0.1183669300000000, -0.0000084200000000 ] - [ 0.5806513800000001, 0.1186260000000000, -0.0001650100000000 ] - [ 0.5804427800000000, 0.1183765100000000, -0.0000082600000000 ] - [ 0.5804093400000000, 0.1181197300000000, -0.0001655700000000 ] - [ 0.0009295500000000, 0.0290880200000000, -0.0172890800000000 ] - [ -0.0009295500000000, 0.0290880200000000, -0.0172890800000000 ] - [ -0.0000022100000000, 0.0285431400000000, -0.0175598000000000 ] - [ 0.0000022100000000, 0.0285431400000000, -0.0175598000000000 ] - [ 0.5805279000000000, -0.1183733300000000, -0.0000851900000000 ] - [ 0.5805303700000000, -0.1183714100000000, 0.0006863400000000 ] - [ 0.5805283900000000, -0.1183720000000000, -0.0000008600000000 ] - [ 0.5805283100000000, -0.1183721000000000, -0.0000507800000000 ] - [ -0.0009265300000000, 0.0279787000000000, 0.0178025000000000 ] - [ 0.0009265300000000, 0.0279787000000000, 0.0178025000000000 ] - [ 0.0000022400000000, 0.0285190700000000, 0.0175287000000000 ] - [ -0.0000022400000000, 0.0285190700000000, 0.0175287000000000 ] - [ -0.5805281799999999, -0.1183724700000000, 0.0001635500000000 ] - [ -0.5805278400000000, -0.1183719100000000, 0.0000503000000000 ] - [ -0.5805295499999999, -0.1183724100000000, -0.0000644200000000 ] - [ -0.5805282500000000, -0.1183720500000000, -0.0000307800000000 ] - [ 0.0000301600000000, -0.0285345000000000, -0.0175094900000000 ] - [ -0.0000301600000000, -0.0285345000000000, -0.0175094900000000 ] - [ 0.0000331000000000, -0.0285092100000000, -0.0175330300000000 ] - [ -0.0000331000000000, -0.0285092100000000, -0.0175330300000000 ] - [ -0.0000328200000000, -0.0285536200000000, 0.0175547500000000 ] - [ 0.0000328200000000, -0.0285536200000000, 0.0175547500000000 ] - [ -0.0000303500000000, -0.0285283600000000, 0.0175787800000000 ] - [ 0.0000303500000000, -0.0285283600000000, 0.0175787800000000 ] - [ -0.5805486100000000, 0.1183709000000000, 0.0000039700000000 ] - [ -0.5804841100000000, 0.1183288100000000, -0.0000032300000000 ] - [ -0.5805087600000000, 0.1183737600000000, 0.0000042700000000 ] - [ -0.5805724400000000, 0.1184148300000000, -0.0000025600000000 ] - [ 0.5804841100000000, 0.1183288100000000, -0.0000032300000000 ] - [ 0.5805486100000000, 0.1183709000000000, 0.0000039700000000 ] - [ 0.5805724400000000, 0.1184148300000000, -0.0000025600000000 ] - [ 0.5805087600000000, 0.1183737600000000, 0.0000042700000000 ] - [ -0.0000000000000000, 0.0284013900000000, -0.0174558000000000 ] - [ -0.0000000000000000, 0.0284962700000000, -0.0174914000000000 ] - [ -0.0000000000000000, 0.0286145100000000, -0.0176711000000000 ] - [ -0.0000000000000000, 0.0285766900000000, -0.0175974200000000 ] - [ 0.5805278400000000, -0.1183719100000000, 0.0000503000000000 ] - [ 0.5805281799999999, -0.1183724700000000, 0.0001635500000000 ] - [ 0.5805282500000000, -0.1183720500000000, -0.0000307800000000 ] - [ 0.5805295499999999, -0.1183724100000000, -0.0000644200000000 ] - [ -0.0000000000000000, 0.0286598400000000, 0.0176327700000000 ] - [ -0.0000000000000000, 0.0285653700000000, 0.0175968400000000 ] - [ -0.0000000000000000, 0.0284478300000000, 0.0174165800000000 ] - [ -0.0000000000000000, 0.0284850800000000, 0.0174909100000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000212800000000, -0.0528055400000000, -0.0416147900000000 ] - [ -0.0000102700000000, -0.0528054500000000, -0.0416148800000000 ] - [ 0.0000122400000000, -0.0528056300000000, -0.0416145500000000 ] - [ -0.0000061500000000, -0.0528055800000000, -0.0416145000000000 ] - [ 0.0000709100000000, -0.0528058000000000, 0.0416145900000000 ] - [ -0.0000130200000000, -0.0528056400000000, 0.0416145600000000 ] - [ 0.0000029900000000, -0.0528058900000000, 0.0416150200000000 ] - [ -0.0000087200000000, -0.0528057600000000, 0.0416150300000000 ] - [ 0.0018286700000000, 0.0540232500000000, 0.0412683600000000 ] - [ 0.0018080800000000, 0.0516050900000000, 0.0419551400000000 ] - [ -0.0000031400000000, 0.0528100800000000, 0.0416158800000000 ] - [ -0.0000031600000000, 0.0528009300000000, 0.0416131300000000 ] - [ -0.0000365200000000, 0.0527845900000000, -0.0416112100000000 ] - [ -0.0000362200000000, 0.0528267500000000, -0.0416182700000000 ] - [ -0.0000406700000000, 0.0528342100000000, -0.0417098900000000 ] - [ -0.0000400400000000, 0.0527771900000000, -0.0415202600000000 ] - [ -0.0000349500000000, 0.0305267000000000, 0.0000005500000000 ] - [ 0.0000152900000000, 0.0305273000000000, 0.0000002700000000 ] - [ 0.0000368100000000, 0.0305273800000000, -0.0000004200000000 ] - [ -0.0000045000000000, 0.0305274700000000, -0.0000003300000000 ] - [ -0.0000639900000000, -0.0305257400000000, 0.0000632900000000 ] - [ -0.0000636400000000, -0.0305285600000000, -0.0000636700000000 ] - [ -0.0000006800000000, -0.0305214300000000, -0.0000077800000000 ] - [ -0.0000006300000000, -0.0305336400000000, 0.0000088600000000 ] - [ 0.0018286700000000, -0.0540232500000000, -0.0412683600000000 ] - [ 0.0018080800000000, -0.0516050900000000, -0.0419551400000000 ] - [ -0.0000031400000000, -0.0528100800000000, -0.0416158800000000 ] - [ -0.0000031600000000, -0.0528009300000000, -0.0416131300000000 ] - [ -0.0000365200000000, -0.0527845900000000, 0.0416112100000000 ] - [ -0.0000362200000000, -0.0528267500000000, 0.0416182700000000 ] - [ -0.0000406700000000, -0.0528342100000000, 0.0417098900000000 ] - [ -0.0000400400000000, -0.0527771900000000, 0.0415202600000000 ] - [ 0.0000212800000000, 0.0528055400000000, 0.0416147900000000 ] - [ -0.0000102700000000, 0.0528054500000000, 0.0416148800000000 ] - [ 0.0000122400000000, 0.0528056300000000, 0.0416145500000000 ] - [ -0.0000061500000000, 0.0528055800000000, 0.0416145000000000 ] - [ 0.0000709100000000, 0.0528058000000000, -0.0416145900000000 ] - [ -0.0000130200000000, 0.0528056400000000, -0.0416145600000000 ] - [ 0.0000029900000000, 0.0528058900000000, -0.0416150200000000 ] - [ -0.0000087200000000, 0.0528057600000000, -0.0416150300000000 ] - [ -0.0000639900000000, 0.0305257400000000, -0.0000632900000000 ] - [ -0.0000636400000000, 0.0305285600000000, 0.0000636700000000 ] - [ -0.0000006800000000, 0.0305214300000000, 0.0000077800000000 ] - [ -0.0000006300000000, 0.0305336400000000, -0.0000088600000000 ] - [ -0.0000349500000000, -0.0305267000000000, -0.0000005500000000 ] - [ 0.0000152900000000, -0.0305273000000000, -0.0000002700000000 ] - [ 0.0000368100000000, -0.0305273800000000, 0.0000004200000000 ] - [ -0.0000045000000000, -0.0305274700000000, 0.0000003300000000 ] - [ -0.0126920200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000553200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000013600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000031200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000569800000000, -0.0000002900000000, 0.0000009500000000 ] - [ 0.0000157200000000, 0.0000001400000000, -0.0000001100000000 ] - [ -0.0000569800000000, 0.0000002900000000, -0.0000009500000000 ] - [ 0.0000157200000000, -0.0000001400000000, 0.0000001100000000 ] - [ 0.0000053800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000052900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000156000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000156400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000071600000000, 0.0000063400000000, -0.0000097600000000 ] - [ 0.0000071300000000, -0.0000064300000000, 0.0000097000000000 ] - [ 0.0000071600000000, -0.0000063400000000, 0.0000097600000000 ] - [ 0.0000071300000000, 0.0000064300000000, -0.0000097000000000 ] - [ -0.5805264000000000, -0.1183852000000000, 0.0000041200000000 ] - [ -0.5805163300000000, -0.1183506700000000, 0.0000021500000000 ] - [ -0.5805188900000000, -0.1183474600000000, 0.0000256100000000 ] - [ -0.5805275800000000, -0.1183633200000000, 0.0000064900000000 ] - [ 0.0003782500000000, -0.0285310900000000, -0.0175451200000000 ] - [ -0.0000812300000000, -0.0285315700000000, -0.0175466100000000 ] - [ -0.0000141600000000, -0.0285328000000000, -0.0175463700000000 ] - [ 0.0000132100000000, -0.0285327300000000, -0.0175464300000000 ] - [ -0.0008885700000000, -0.0285455500000000, 0.0175415400000000 ] - [ 0.0000015400000000, -0.0285317200000000, 0.0175448300000000 ] - [ 0.0000047600000000, -0.0285324300000000, 0.0175469700000000 ] - [ -0.0000211500000000, -0.0285324900000000, 0.0175472700000000 ] - [ -0.5789112500000000, 0.1187132500000000, 0.0022645200000000 ] - [ -0.5804659200000000, 0.1183406800000000, -0.0000463900000000 ] - [ -0.5805162400000000, 0.1183614900000000, 0.0000058000000000 ] - [ -0.5805192000000000, 0.1183728700000000, -0.0000030900000000 ] - [ 0.5805911600000000, 0.1184035300000000, 0.0000438900000000 ] - [ 0.5821415700000000, 0.1180455200000000, -0.0022318100000000 ] - [ 0.5805399900000000, 0.1183758000000000, 0.0000047500000000 ] - [ 0.5805434200000000, 0.1183868800000000, -0.0000041100000000 ] - [ 0.0000064200000000, 0.0284889200000000, -0.0175239300000000 ] - [ 0.0000061400000000, 0.0285747100000000, -0.0175670200000000 ] - [ 0.0000112100000000, 0.0285415000000000, -0.0175527800000000 ] - [ 0.0000112000000000, 0.0285240400000000, -0.0175417700000000 ] - [ 0.5805422900000000, -0.1183962500000000, -0.0000008400000000 ] - [ 0.5805321200000000, -0.1183615500000000, -0.0000025000000000 ] - [ 0.5805315400000000, -0.1183848700000000, -0.0000077000000000 ] - [ 0.5805400900000000, -0.1184009100000000, -0.0000269900000000 ] - [ -0.0000046900000000, 0.0285384100000000, 0.0175390700000000 ] - [ -0.0000045600000000, 0.0285257400000000, 0.0175543900000000 ] - [ 0.0000067000000000, 0.0285457500000000, 0.0175501600000000 ] - [ 0.0000067200000000, 0.0285201200000000, 0.0175433800000000 ] - [ -0.5789112500000000, -0.1187132500000000, -0.0022645200000000 ] - [ -0.5804659200000000, -0.1183406800000000, 0.0000463900000000 ] - [ -0.5805162400000000, -0.1183614900000000, -0.0000058000000000 ] - [ -0.5805192000000000, -0.1183728700000000, 0.0000030900000000 ] - [ -0.0000046900000000, -0.0285384100000000, -0.0175390700000000 ] - [ -0.0000045600000000, -0.0285257400000000, -0.0175543900000000 ] - [ 0.0000067000000000, -0.0285457500000000, -0.0175501600000000 ] - [ 0.0000067200000000, -0.0285201200000000, -0.0175433800000000 ] - [ 0.0000064200000000, -0.0284889200000000, 0.0175239300000000 ] - [ 0.0000061400000000, -0.0285747100000000, 0.0175670200000000 ] - [ 0.0000112100000000, -0.0285415000000000, 0.0175527800000000 ] - [ 0.0000112000000000, -0.0285240400000000, 0.0175417700000000 ] - [ -0.5805264000000000, 0.1183852000000000, -0.0000041200000000 ] - [ -0.5805163300000000, 0.1183506700000000, -0.0000021500000000 ] - [ -0.5805188900000000, 0.1183474600000000, -0.0000256100000000 ] - [ -0.5805275800000000, 0.1183633200000000, -0.0000064900000000 ] - [ 0.5805422900000000, 0.1183962500000000, 0.0000008400000000 ] - [ 0.5805321200000000, 0.1183615500000000, 0.0000025000000000 ] - [ 0.5805315400000000, 0.1183848700000000, 0.0000077000000000 ] - [ 0.5805400900000000, 0.1184009100000000, 0.0000269900000000 ] - [ -0.0008885700000000, 0.0285455500000000, -0.0175415400000000 ] - [ 0.0000015400000000, 0.0285317200000000, -0.0175448300000000 ] - [ 0.0000047600000000, 0.0285324300000000, -0.0175469700000000 ] - [ -0.0000211500000000, 0.0285324900000000, -0.0175472700000000 ] - [ 0.5805911600000000, -0.1184035300000000, -0.0000438900000000 ] - [ 0.5821415700000000, -0.1180455200000000, 0.0022318100000000 ] - [ 0.5805399900000000, -0.1183758000000000, -0.0000047500000000 ] - [ 0.5805434200000000, -0.1183868800000000, 0.0000041100000000 ] - [ 0.0003782500000000, 0.0285310900000000, 0.0175451200000000 ] - [ -0.0000812300000000, 0.0285315700000000, 0.0175466100000000 ] - [ -0.0000141600000000, 0.0285328000000000, 0.0175463700000000 ] - [ 0.0000132100000000, 0.0285327300000000, 0.0175464300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000000000000000, -0.0526886200000000, -0.0416608000000000 ] - [ -0.0000000000000000, -0.0527796500000000, -0.0416294100000000 ] - [ -0.0000000000000000, -0.0528206200000000, -0.0415890500000000 ] - [ -0.0000000000000000, -0.0528175300000000, -0.0415978400000000 ] - [ -0.0000000000000000, -0.0526769400000000, 0.0416504400000000 ] - [ -0.0000000000000000, -0.0527843000000000, 0.0416132900000000 ] - [ -0.0000000000000000, -0.0528110500000000, 0.0416164200000000 ] - [ -0.0000000000000000, -0.0528116200000000, 0.0416105700000000 ] - [ 0.0012274800000000, 0.0531615900000000, 0.0414238500000000 ] - [ -0.0012274800000000, 0.0531615900000000, 0.0414238500000000 ] - [ -0.0000044600000000, 0.0528148500000000, 0.0416534300000000 ] - [ 0.0000044600000000, 0.0528148500000000, 0.0416534300000000 ] - [ -0.0000583200000000, 0.0527804900000000, -0.0416162600000000 ] - [ 0.0000583200000000, 0.0527804900000000, -0.0416162600000000 ] - [ 0.0000992000000000, 0.0528406200000000, -0.0416269100000000 ] - [ -0.0000992000000000, 0.0528406200000000, -0.0416269100000000 ] - [ -0.0000000000000000, 0.0308794800000000, -0.0002966800000000 ] - [ -0.0000000000000000, 0.0305533700000000, -0.0000294000000000 ] - [ -0.0000000000000000, 0.0305984200000000, 0.0001002400000000 ] - [ -0.0000000000000000, 0.0305370200000000, 0.0000224800000000 ] - [ 0.0000560400000000, -0.0305189300000000, 0.0000060000000000 ] - [ -0.0000560400000000, -0.0305189300000000, 0.0000060000000000 ] - [ -0.0000239200000000, -0.0305547300000000, 0.0000027900000000 ] - [ 0.0000239200000000, -0.0305547300000000, 0.0000027900000000 ] - [ -0.0012211700000000, -0.0524472100000000, -0.0418076700000000 ] - [ 0.0012211700000000, -0.0524472100000000, -0.0418076700000000 ] - [ 0.0000044700000000, -0.0527961600000000, -0.0415780000000000 ] - [ -0.0000044700000000, -0.0527961600000000, -0.0415780000000000 ] - [ 0.0000581400000000, -0.0528307200000000, 0.0416154200000000 ] - [ -0.0000581400000000, -0.0528307200000000, 0.0416154200000000 ] - [ -0.0001000200000000, -0.0527713800000000, 0.0416056200000000 ] - [ 0.0001000200000000, -0.0527713800000000, 0.0416056200000000 ] - [ -0.0000000000000000, 0.0529213600000000, 0.0415708300000000 ] - [ -0.0000000000000000, 0.0528311500000000, 0.0416025100000000 ] - [ -0.0000000000000000, 0.0527904000000000, 0.0416424600000000 ] - [ -0.0000000000000000, 0.0527932200000000, 0.0416334500000000 ] - [ -0.0000000000000000, 0.0529355000000000, -0.0415804500000000 ] - [ -0.0000000000000000, 0.0528267100000000, -0.0416181000000000 ] - [ -0.0000000000000000, 0.0528002300000000, -0.0416156500000000 ] - [ -0.0000000000000000, 0.0527995500000000, -0.0416213600000000 ] - [ -0.0000568500000000, 0.0305377300000000, 0.0000059400000000 ] - [ 0.0000568500000000, 0.0305377300000000, 0.0000059400000000 ] - [ 0.0000239800000000, 0.0305024200000000, 0.0000021400000000 ] - [ -0.0000239800000000, 0.0305024200000000, 0.0000021400000000 ] - [ -0.0000000000000000, -0.0301834100000000, -0.0002933300000000 ] - [ -0.0000000000000000, -0.0305039700000000, -0.0000298400000000 ] - [ -0.0000000000000000, -0.0304591300000000, 0.0001011700000000 ] - [ -0.0000000000000000, -0.0305204300000000, 0.0000229000000000 ] - [ -0.0000000000000000, -0.0173654100000000, -0.0098229900000000 ] - [ -0.0000000000000000, -0.0000872500000000, -0.0000150900000000 ] - [ -0.0000000000000000, 0.0000526600000000, 0.0000831800000000 ] - [ -0.0000000000000000, 0.0000098900000000, 0.0000334200000000 ] - [ -0.0000000000000000, -0.0002143200000000, 0.0000679800000000 ] - [ -0.0000000000000000, -0.0000217300000000, -0.0000243700000000 ] - [ -0.0000000000000000, -0.0002147000000000, 0.0000679100000000 ] - [ -0.0000000000000000, -0.0000218700000000, -0.0000242500000000 ] - [ -0.0000000300000000, -0.0000032600000000, -0.0000094600000000 ] - [ 0.0000000300000000, -0.0000032600000000, -0.0000094600000000 ] - [ 0.0000000600000000, 0.0000088700000000, 0.0000231100000000 ] - [ -0.0000000600000000, 0.0000088700000000, 0.0000231100000000 ] - [ -0.0000064000000000, 0.0000026600000000, -0.0000076600000000 ] - [ 0.0000064000000000, 0.0000026600000000, -0.0000076600000000 ] - [ 0.0000064100000000, 0.0000026200000000, -0.0000075200000000 ] - [ -0.0000064100000000, 0.0000026200000000, -0.0000075200000000 ] - [ -0.5805315400000000, -0.1184054000000000, 0.0000343900000000 ] - [ -0.5805399999999999, -0.1184214600000000, 0.0000159600000000 ] - [ -0.5805595099999999, -0.1183962400000000, -0.0000262400000000 ] - [ -0.5805355700000000, -0.1183832400000000, -0.0000105400000000 ] - [ -0.0000000000000000, -0.0284351300000000, -0.0183119600000000 ] - [ -0.0000000000000000, -0.0285644700000000, -0.0175835900000000 ] - [ -0.0000000000000000, -0.0285653300000000, -0.0176140700000000 ] - [ -0.0000000000000000, -0.0285346500000000, -0.0175797700000000 ] - [ -0.0000000000000000, -0.0216402500000000, 0.0205393000000000 ] - [ -0.0000000000000000, -0.0285102800000000, 0.0176139700000000 ] - [ -0.0000000000000000, -0.0284228200000000, 0.0174441400000000 ] - [ -0.0000000000000000, -0.0284945700000000, 0.0175308700000000 ] - [ -0.5802563300000000, 0.1187870500000000, 0.0016863600000000 ] - [ -0.5806304200000000, 0.1183166100000000, 0.0000489000000000 ] - [ -0.5805833900000000, 0.1184195900000000, -0.0000704700000000 ] - [ -0.5805092200000000, 0.1183656300000000, -0.0000098300000000 ] - [ 0.5806304200000000, 0.1183166100000000, 0.0000489000000000 ] - [ 0.5802563300000000, 0.1187870500000000, 0.0016863600000000 ] - [ 0.5805092200000000, 0.1183656300000000, -0.0000098300000000 ] - [ 0.5805833900000000, 0.1184195900000000, -0.0000704700000000 ] - [ -0.0000022300000000, 0.0285072900000000, -0.0175245500000000 ] - [ 0.0000022300000000, 0.0285072900000000, -0.0175245500000000 ] - [ -0.0000080000000000, 0.0285300300000000, -0.0175496700000000 ] - [ 0.0000080000000000, 0.0285300300000000, -0.0175496700000000 ] - [ 0.5805399999999999, -0.1184214600000000, 0.0000159600000000 ] - [ 0.5805315400000000, -0.1184054000000000, 0.0000343900000000 ] - [ 0.5805355700000000, -0.1183832400000000, -0.0000105400000000 ] - [ 0.5805595099999999, -0.1183962400000000, -0.0000262400000000 ] - [ 0.0000082000000000, 0.0285346400000000, 0.0175555400000000 ] - [ -0.0000082000000000, 0.0285346400000000, 0.0175555400000000 ] - [ -0.0000023500000000, 0.0285218800000000, 0.0175181400000000 ] - [ 0.0000023500000000, 0.0285218800000000, 0.0175181400000000 ] - [ -0.5808018900000000, -0.1179495800000000, 0.0016893300000000 ] - [ -0.5804257500000000, -0.1184256500000000, 0.0000508300000000 ] - [ -0.5804729700000000, -0.1183244400000000, -0.0000718500000000 ] - [ -0.5805470900000000, -0.1183789600000000, -0.0000107500000000 ] - [ -0.0000083600000000, -0.0285278400000000, -0.0175340000000000 ] - [ 0.0000083600000000, -0.0285278400000000, -0.0175340000000000 ] - [ 0.0000023600000000, -0.0285411100000000, -0.0175696200000000 ] - [ -0.0000023600000000, -0.0285411100000000, -0.0175696200000000 ] - [ 0.0000022300000000, -0.0285554100000000, 0.0175632200000000 ] - [ -0.0000022300000000, -0.0285554100000000, 0.0175632200000000 ] - [ 0.0000080300000000, -0.0285328700000000, 0.0175396300000000 ] - [ -0.0000080300000000, -0.0285328700000000, 0.0175396300000000 ] - [ -0.5805260500000000, 0.1183398000000000, 0.0000333500000000 ] - [ -0.5805176399999999, 0.1183240200000000, 0.0000152300000000 ] - [ -0.5804970300000000, 0.1183485700000000, -0.0000254200000000 ] - [ -0.5805212300000000, 0.1183617000000000, -0.0000094200000000 ] - [ 0.5805176399999999, 0.1183240200000000, 0.0000152300000000 ] - [ 0.5805260500000000, 0.1183398000000000, 0.0000333500000000 ] - [ 0.5805212300000000, 0.1183617000000000, -0.0000094200000000 ] - [ 0.5804970300000000, 0.1183485700000000, -0.0000254200000000 ] - [ -0.0000000000000000, 0.0352374000000000, -0.0146574600000000 ] - [ -0.0000000000000000, 0.0285510900000000, -0.0174723600000000 ] - [ -0.0000000000000000, 0.0286393200000000, -0.0176444500000000 ] - [ -0.0000000000000000, 0.0285675000000000, -0.0175580700000000 ] - [ 0.5804257500000000, -0.1184256500000000, 0.0000508300000000 ] - [ 0.5808018900000000, -0.1179495800000000, 0.0016893300000000 ] - [ 0.5805470900000000, -0.1183789600000000, -0.0000107500000000 ] - [ 0.5804729700000000, -0.1183244400000000, -0.0000718500000000 ] - [ -0.0000000000000000, 0.0286177600000000, 0.0167718900000000 ] - [ -0.0000000000000000, 0.0284962900000000, 0.0175047200000000 ] - [ -0.0000000000000000, 0.0284965300000000, 0.0174725200000000 ] - [ -0.0000000000000000, 0.0285270600000000, 0.0175069800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0526800400000000, -0.0417002000000000 ] - [ 0.0000000000000000, -0.0527819700000000, -0.0416517200000000 ] - [ 0.0000000000000000, -0.0528366000000000, -0.0415861700000000 ] - [ 0.0000000000000000, -0.0528226100000000, -0.0415817500000000 ] - [ 0.0000000000000000, -0.0527244800000000, 0.0416359100000000 ] - [ 0.0000000000000000, -0.0527834300000000, 0.0416148600000000 ] - [ 0.0000000000000000, -0.0527932100000000, 0.0416293400000000 ] - [ 0.0000000000000000, -0.0528070200000000, 0.0416291400000000 ] - [ -0.0004232600000000, 0.0525210100000000, 0.0412632500000000 ] - [ 0.0004232600000000, 0.0525210100000000, 0.0412632500000000 ] - [ -0.0000149000000000, 0.0528185200000000, 0.0416739800000000 ] - [ 0.0000149000000000, 0.0528185200000000, 0.0416739800000000 ] - [ -0.0000733800000000, 0.0527890900000000, -0.0416039000000000 ] - [ 0.0000733800000000, 0.0527890900000000, -0.0416039000000000 ] - [ 0.0000778700000000, 0.0527910900000000, -0.0415726800000000 ] - [ -0.0000778700000000, 0.0527910900000000, -0.0415726800000000 ] - [ 0.0000000000000000, 0.0302196400000000, -0.0000046000000000 ] - [ 0.0000000000000000, 0.0305612100000000, -0.0000318500000000 ] - [ 0.0000000000000000, 0.0305473000000000, 0.0001662300000000 ] - [ 0.0000000000000000, 0.0305386700000000, 0.0000327400000000 ] - [ 0.0002307900000000, -0.0304186800000000, -0.0000433400000000 ] - [ -0.0002307900000000, -0.0304186800000000, -0.0000433400000000 ] - [ -0.0000121600000000, -0.0305574700000000, 0.0000122400000000 ] - [ 0.0000121600000000, -0.0305574700000000, 0.0000122400000000 ] - [ 0.0004178900000000, -0.0530864600000000, -0.0419738600000000 ] - [ -0.0004178900000000, -0.0530864600000000, -0.0419738600000000 ] - [ 0.0000150500000000, -0.0527922500000000, -0.0415592200000000 ] - [ -0.0000150500000000, -0.0527922500000000, -0.0415592200000000 ] - [ 0.0000732800000000, -0.0528215500000000, 0.0416299600000000 ] - [ -0.0000732800000000, -0.0528215500000000, 0.0416299600000000 ] - [ -0.0000778000000000, -0.0528202700000000, 0.0416608900000000 ] - [ 0.0000778000000000, -0.0528202700000000, 0.0416608900000000 ] - [ 0.0000000000000000, 0.0529305800000000, 0.0415333400000000 ] - [ 0.0000000000000000, 0.0528287400000000, 0.0415821300000000 ] - [ 0.0000000000000000, 0.0527741600000000, 0.0416472900000000 ] - [ 0.0000000000000000, 0.0527880900000000, 0.0416514900000000 ] - [ 0.0000000000000000, 0.0528869400000000, -0.0415974300000000 ] - [ 0.0000000000000000, 0.0528275000000000, -0.0416186000000000 ] - [ 0.0000000000000000, 0.0528178600000000, -0.0416044700000000 ] - [ 0.0000000000000000, 0.0528040200000000, -0.0416046800000000 ] - [ -0.0002307900000000, 0.0306423500000000, -0.0000436900000000 ] - [ 0.0002307900000000, 0.0306423500000000, -0.0000436900000000 ] - [ 0.0000121600000000, 0.0305037400000000, 0.0000117900000000 ] - [ -0.0000121600000000, 0.0305037400000000, 0.0000117900000000 ] - [ 0.0000000000000000, -0.0308442800000000, -0.0000039900000000 ] - [ 0.0000000000000000, -0.0304999000000000, -0.0000321500000000 ] - [ 0.0000000000000000, -0.0305137100000000, 0.0001666700000000 ] - [ 0.0000000000000000, -0.0305223600000000, 0.0000330200000000 ] - [ 0.0000000000000000, -0.0098232400000000, -0.0176687400000000 ] - [ 0.0000000000000000, -0.0000150900000000, -0.0000751500000000 ] - [ 0.0000000000000000, 0.0000831300000000, 0.0000713600000000 ] - [ 0.0000000000000000, 0.0000333200000000, 0.0000546200000000 ] - [ 0.0000000000000000, -0.0000685400000000, 0.0002735800000000 ] - [ 0.0000000000000000, 0.0000241400000000, -0.0000156000000000 ] - [ 0.0000000000000000, -0.0000676400000000, 0.0002717000000000 ] - [ 0.0000000000000000, 0.0000241300000000, -0.0000153300000000 ] - [ 0.0000000200000000, -0.0000094400000000, -0.0000447000000000 ] - [ -0.0000000200000000, -0.0000094400000000, -0.0000447000000000 ] - [ -0.0000000100000000, 0.0000230700000000, 0.0000437100000000 ] - [ 0.0000000100000000, 0.0000230700000000, 0.0000437100000000 ] - [ -0.0000097100000000, 0.0000075100000000, -0.0000020600000000 ] - [ 0.0000097100000000, 0.0000075100000000, -0.0000020600000000 ] - [ 0.0000097100000000, 0.0000075000000000, -0.0000019400000000 ] - [ -0.0000097100000000, 0.0000075000000000, -0.0000019400000000 ] - [ -0.5804615200000000, -0.1184311400000000, 0.0000581900000000 ] - [ -0.5804947200000000, -0.1184197100000000, 0.0000119300000000 ] - [ -0.5805599400000000, -0.1184208200000000, -0.0000770300000000 ] - [ -0.5805262900000000, -0.1183691300000000, -0.0000089400000000 ] - [ 0.0000000000000000, -0.0290302200000000, -0.0178183500000000 ] - [ 0.0000000000000000, -0.0286618700000000, -0.0175643500000000 ] - [ 0.0000000000000000, -0.0286271100000000, -0.0176052400000000 ] - [ 0.0000000000000000, -0.0285494000000000, -0.0175757000000000 ] - [ 0.0000000000000000, -0.0254837100000000, 0.0188252600000000 ] - [ 0.0000000000000000, -0.0286052800000000, 0.0176501000000000 ] - [ 0.0000000000000000, -0.0284181000000000, 0.0173537400000000 ] - [ 0.0000000000000000, -0.0284807000000000, 0.0174976400000000 ] - [ -0.5782206800000000, 0.1197988100000000, 0.0041308700000000 ] - [ -0.5807499400000000, 0.1186102100000000, 0.0001354200000000 ] - [ -0.5805524200000000, 0.1184112400000000, -0.0000576500000000 ] - [ -0.5805569000000000, 0.1183608000000000, -0.0000293400000000 ] - [ 0.5807499400000000, 0.1186102100000000, 0.0001354200000000 ] - [ 0.5782206800000000, 0.1197988100000000, 0.0041308700000000 ] - [ 0.5805569000000000, 0.1183608000000000, -0.0000293400000000 ] - [ 0.5805524200000000, 0.1184112400000000, -0.0000576500000000 ] - [ -0.0000082900000000, 0.0285173800000000, -0.0175307800000000 ] - [ 0.0000082900000000, 0.0285173800000000, -0.0175307800000000 ] - [ -0.0000157300000000, 0.0285353300000000, -0.0175677200000000 ] - [ 0.0000157300000000, 0.0285353300000000, -0.0175677200000000 ] - [ 0.5804947200000000, -0.1184197100000000, 0.0000119300000000 ] - [ 0.5804615200000000, -0.1184311400000000, 0.0000581900000000 ] - [ 0.5805262900000000, -0.1183691300000000, -0.0000089400000000 ] - [ 0.5805599400000000, -0.1184208200000000, -0.0000770300000000 ] - [ 0.0000016000000000, 0.0285463200000000, 0.0175788200000000 ] - [ -0.0000016000000000, 0.0285463200000000, 0.0175788200000000 ] - [ -0.0000108300000000, 0.0284913500000000, 0.0175007600000000 ] - [ 0.0000108300000000, 0.0284913500000000, 0.0175007600000000 ] - [ -0.5827698900000000, -0.1169926800000000, 0.0040295000000000 ] - [ -0.5803058400000000, -0.1181375500000000, 0.0001361100000000 ] - [ -0.5805057800000000, -0.1183356700000000, -0.0000584300000000 ] - [ -0.5805014600000000, -0.1183863800000000, -0.0000302800000000 ] - [ -0.0000018400000000, -0.0285178600000000, -0.0175128900000000 ] - [ 0.0000018400000000, -0.0285178600000000, -0.0175128900000000 ] - [ 0.0000107800000000, -0.0285729800000000, -0.0175897000000000 ] - [ -0.0000107800000000, -0.0285729800000000, -0.0175897000000000 ] - [ 0.0000084500000000, -0.0285467700000000, 0.0175595100000000 ] - [ -0.0000084500000000, -0.0285467700000000, 0.0175595100000000 ] - [ 0.0000157500000000, -0.0285288800000000, 0.0175240500000000 ] - [ -0.0000157500000000, -0.0285288800000000, 0.0175240500000000 ] - [ -0.5805970400000000, 0.1183169000000000, 0.0000573300000000 ] - [ -0.5805636700000000, 0.1183282000000000, 0.0000116500000000 ] - [ -0.5804982100000000, 0.1183266000000000, -0.0000760600000000 ] - [ -0.5805320400000000, 0.1183781100000000, -0.0000081200000000 ] - [ 0.5805636700000000, 0.1183282000000000, 0.0000116500000000 ] - [ 0.5805970400000000, 0.1183169000000000, 0.0000573300000000 ] - [ 0.5805320400000000, 0.1183781100000000, -0.0000081200000000 ] - [ 0.5804982100000000, 0.1183266000000000, -0.0000760600000000 ] - [ 0.0000000000000000, 0.0315635700000000, -0.0162551500000000 ] - [ 0.0000000000000000, 0.0284583900000000, -0.0174393100000000 ] - [ 0.0000000000000000, 0.0286456900000000, -0.0177377700000000 ] - [ 0.0000000000000000, 0.0285828000000000, -0.0175940200000000 ] - [ 0.5803058400000000, -0.1181375500000000, 0.0001361100000000 ] - [ 0.5827698900000000, -0.1169926800000000, 0.0040295000000000 ] - [ 0.5805014600000000, -0.1183863800000000, -0.0000302800000000 ] - [ 0.5805057800000000, -0.1183356700000000, -0.0000584300000000 ] - [ 0.0000000000000000, 0.0280301700000000, 0.0172619500000000 ] - [ 0.0000000000000000, 0.0284014400000000, 0.0175265600000000 ] - [ 0.0000000000000000, 0.0284361600000000, 0.0174841200000000 ] - [ 0.0000000000000000, 0.0285139600000000, 0.0175143200000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000094500000000, -0.0526061500000000, -0.0414168400000000 ] - [ 0.0007424800000000, -0.0533617200000000, -0.0393011900000000 ] - [ 0.0000258800000000, -0.0527577700000000, -0.0416662400000000 ] - [ -0.0000342900000000, -0.0527937700000000, -0.0415497600000000 ] - [ 0.0000258800000000, -0.0527577700000000, 0.0416662400000000 ] - [ -0.0000342900000000, -0.0527937700000000, 0.0415497600000000 ] - [ -0.0000094500000000, -0.0526061500000000, 0.0414168400000000 ] - [ 0.0007424800000000, -0.0533617200000000, 0.0393011900000000 ] - [ 0.0001848900000000, 0.0524992200000000, 0.0417377100000000 ] - [ -0.0001170200000000, 0.0527389400000000, 0.0416549300000000 ] - [ 0.0000134500000000, 0.0528277800000000, 0.0416208700000000 ] - [ -0.0000135800000000, 0.0528182200000000, 0.0416020000000000 ] - [ 0.0001848900000000, 0.0524992200000000, -0.0417377100000000 ] - [ -0.0001170200000000, 0.0527389400000000, -0.0416549300000000 ] - [ 0.0000134500000000, 0.0528277800000000, -0.0416208700000000 ] - [ -0.0000135800000000, 0.0528182200000000, -0.0416020000000000 ] - [ -0.0005099700000000, 0.0302406300000000, 0.0000000000000000 ] - [ 0.0005200200000000, 0.0295084200000000, 0.0000000000000000 ] - [ 0.0000133100000000, 0.0305707100000000, 0.0000000000000000 ] - [ -0.0000298500000000, 0.0305417300000000, 0.0000000000000000 ] - [ 0.0000606300000000, -0.0305668700000000, 0.0001189000000000 ] - [ -0.0000683200000000, -0.0305452100000000, 0.0000854000000000 ] - [ 0.0000606300000000, -0.0305668700000000, -0.0001189000000000 ] - [ -0.0000683200000000, -0.0305452100000000, -0.0000854000000000 ] - [ 0.0000122000000000, -0.0528749800000000, -0.0415979500000000 ] - [ -0.0000360000000000, -0.0528323000000000, -0.0415413800000000 ] - [ 0.0000089600000000, -0.0529184300000000, -0.0416144200000000 ] - [ -0.0000229600000000, -0.0528369900000000, -0.0416456100000000 ] - [ 0.0000089600000000, -0.0529184300000000, 0.0416144200000000 ] - [ -0.0000229600000000, -0.0528369900000000, 0.0416456100000000 ] - [ 0.0000122000000000, -0.0528749800000000, 0.0415979500000000 ] - [ -0.0000360000000000, -0.0528323000000000, 0.0415413800000000 ] - [ -0.0000877300000000, 0.0531670000000000, 0.0418766000000000 ] - [ 0.0006040100000000, 0.0548717800000000, 0.0429844200000000 ] - [ 0.0001152900000000, 0.0528100100000000, 0.0416603200000000 ] - [ -0.0000996500000000, 0.0528125000000000, 0.0416513300000000 ] - [ -0.0000877300000000, 0.0531670000000000, -0.0418766000000000 ] - [ 0.0006040100000000, 0.0548717800000000, -0.0429844200000000 ] - [ 0.0001152900000000, 0.0528100100000000, -0.0416603200000000 ] - [ -0.0000996500000000, 0.0528125000000000, -0.0416513300000000 ] - [ 0.0002383000000000, 0.0302752900000000, 0.0000000000000000 ] - [ -0.0000558900000000, 0.0304380100000000, 0.0000000000000000 ] - [ -0.0000067300000000, 0.0304207300000000, 0.0000000000000000 ] - [ -0.0000015900000000, 0.0305473500000000, 0.0000000000000000 ] - [ 0.0000473600000000, -0.0305531900000000, 0.0000201700000000 ] - [ -0.0000273700000000, -0.0305819800000000, -0.0000445100000000 ] - [ 0.0000473600000000, -0.0305531900000000, -0.0000201700000000 ] - [ -0.0000273700000000, -0.0305819800000000, 0.0000445100000000 ] - [ 0.0000015500000000, -0.0000026700000000, 0.0000701300000000 ] - [ 0.0000119100000000, -0.0000112500000000, 0.0000360200000000 ] - [ 0.0000091200000000, -0.0000314900000000, -0.0000308300000000 ] - [ 0.0000007800000000, -0.0000072700000000, 0.0000027500000000 ] - [ 0.0000015500000000, -0.0000026700000000, -0.0000701300000000 ] - [ 0.0000119100000000, -0.0000112500000000, -0.0000360200000000 ] - [ 0.0000091200000000, -0.0000314900000000, 0.0000308300000000 ] - [ 0.0000007800000000, -0.0000072700000000, -0.0000027500000000 ] - [ 0.0016151300000000, -0.0002726800000000, -0.0022537000000000 ] - [ 0.0000599400000000, 0.0001022700000000, 0.0002217900000000 ] - [ 0.0000123600000000, 0.0000547800000000, 0.0000228900000000 ] - [ 0.0000092400000000, -0.0000190200000000, 0.0000275400000000 ] - [ 0.0016151300000000, -0.0002726800000000, 0.0022537000000000 ] - [ 0.0000599400000000, 0.0001022700000000, -0.0002217900000000 ] - [ 0.0000123600000000, 0.0000547800000000, -0.0000228900000000 ] - [ 0.0000092400000000, -0.0000190200000000, -0.0000275400000000 ] - [ -0.6168947299999999, -0.1413078000000000, 0.0000000000000000 ] - [ -0.5804386200000000, -0.1182308800000000, 0.0000000000000000 ] - [ -0.5805959800000000, -0.1184012600000000, 0.0000000000000000 ] - [ -0.5803320600000000, -0.1183893600000000, 0.0000000000000000 ] - [ -0.0000077900000000, -0.0285118500000000, -0.0175942900000000 ] - [ 0.0000069300000000, -0.0285478700000000, -0.0176011600000000 ] - [ 0.0000549400000000, -0.0283754100000000, -0.0173671400000000 ] - [ -0.0000958200000000, -0.0284725100000000, -0.0175623300000000 ] - [ 0.0000549400000000, -0.0283754100000000, 0.0173671400000000 ] - [ -0.0000958200000000, -0.0284725100000000, 0.0175623300000000 ] - [ -0.0000077900000000, -0.0285118500000000, 0.0175942900000000 ] - [ 0.0000069300000000, -0.0285478700000000, 0.0176011600000000 ] - [ -0.5804336000000000, 0.1184360100000000, -0.0000681700000000 ] - [ -0.5804333900000000, 0.1183212500000000, -0.0000129100000000 ] - [ -0.5804336000000000, 0.1184360100000000, 0.0000681700000000 ] - [ -0.5804333900000000, 0.1183212500000000, 0.0000129100000000 ] - [ 0.5805382400000000, 0.1183162600000000, 0.0000063600000000 ] - [ 0.5804233800000000, 0.1184539300000000, -0.0001020500000000 ] - [ 0.5805382400000000, 0.1183162600000000, -0.0000063600000000 ] - [ 0.5804233800000000, 0.1184539300000000, 0.0001020500000000 ] - [ 0.0074113800000000, 0.0383788100000000, -0.0260960500000000 ] - [ -0.0001859300000000, 0.0283369000000000, -0.0170396600000000 ] - [ -0.0000044200000000, 0.0285025000000000, -0.0175284900000000 ] - [ -0.0000000300000000, 0.0285107300000000, -0.0175127100000000 ] - [ 0.5910984400000000, -0.1192110500000000, 0.0000000000000000 ] - [ 0.5855669500000000, -0.1162978700000000, 0.0000000000000000 ] - [ 0.5806782700000001, -0.1183756100000000, 0.0000000000000000 ] - [ 0.5804667300000000, -0.1183702100000000, 0.0000000000000000 ] - [ 0.0074113800000000, 0.0383788100000000, 0.0260960500000000 ] - [ -0.0001859300000000, 0.0283369000000000, 0.0170396600000000 ] - [ -0.0000044200000000, 0.0285025000000000, 0.0175284900000000 ] - [ -0.0000000300000000, 0.0285107300000000, 0.0175127100000000 ] - [ -0.5801313500000000, -0.1183379100000000, 0.0000000000000000 ] - [ -0.5801340000000000, -0.1180980000000000, 0.0000000000000000 ] - [ -0.5804231900000000, -0.1183456700000000, 0.0000000000000000 ] - [ -0.5804234500000000, -0.1183641200000000, 0.0000000000000000 ] - [ -0.0000760100000000, -0.0282320900000000, -0.0171420000000000 ] - [ -0.0000380500000000, -0.0285976000000000, -0.0177447000000000 ] - [ 0.0000760400000000, -0.0289071500000000, -0.0176786500000000 ] - [ 0.0000139300000000, -0.0284555200000000, -0.0174765500000000 ] - [ 0.0000760400000000, -0.0289071500000000, 0.0176786500000000 ] - [ 0.0000139300000000, -0.0284555200000000, 0.0174765500000000 ] - [ -0.0000760100000000, -0.0282320900000000, 0.0171420000000000 ] - [ -0.0000380500000000, -0.0285976000000000, 0.0177447000000000 ] - [ -0.5809127800000000, 0.1185079600000000, 0.0000653200000000 ] - [ -0.5806605300000000, 0.1181167900000000, 0.0000583200000000 ] - [ -0.5809127800000000, 0.1185079600000000, -0.0000653200000000 ] - [ -0.5806605300000000, 0.1181167900000000, -0.0000583200000000 ] - [ 0.5807317400000001, 0.1185059100000000, -0.0000239600000000 ] - [ 0.5807154500000000, 0.1183044300000000, -0.0000244600000000 ] - [ 0.5807317400000001, 0.1185059100000000, 0.0000239600000000 ] - [ 0.5807154500000000, 0.1183044300000000, 0.0000244600000000 ] - [ 0.0000134200000000, 0.0286917000000000, -0.0174796100000000 ] - [ 0.0000108100000000, 0.0286049400000000, -0.0175286100000000 ] - [ 0.0000110700000000, 0.0285210200000000, -0.0175779600000000 ] - [ -0.0000205300000000, 0.0285258200000000, -0.0175449200000000 ] - [ 0.5802993300000000, -0.1182767400000000, 0.0000000000000000 ] - [ 0.5799344400000001, -0.1180792700000000, 0.0000000000000000 ] - [ 0.5804887900000000, -0.1183594700000000, 0.0000000000000000 ] - [ 0.5803583200000000, -0.1182250900000000, 0.0000000000000000 ] - [ 0.0000134200000000, 0.0286917000000000, 0.0174796100000000 ] - [ 0.0000108100000000, 0.0286049400000000, 0.0175286100000000 ] - [ 0.0000110700000000, 0.0285210200000000, 0.0175779600000000 ] - [ -0.0000205300000000, 0.0285258200000000, 0.0175449200000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000118800000000, -0.0530084300000000, -0.0418252600000000 ] - [ -0.0007398600000000, -0.0522550900000000, -0.0439167600000000 ] - [ -0.0000266700000000, -0.0528539300000000, -0.0415682300000000 ] - [ 0.0000341700000000, -0.0528179400000000, -0.0416846500000000 ] - [ -0.0000266700000000, -0.0528539300000000, 0.0415682300000000 ] - [ 0.0000341700000000, -0.0528179400000000, 0.0416846500000000 ] - [ 0.0000118800000000, -0.0530084300000000, 0.0418252600000000 ] - [ -0.0007398600000000, -0.0522550900000000, 0.0439167600000000 ] - [ -0.0001855400000000, 0.0531184900000000, 0.0414972300000000 ] - [ 0.0001173000000000, 0.0528753700000000, 0.0415804700000000 ] - [ -0.0000138100000000, 0.0527835500000000, 0.0416141800000000 ] - [ 0.0000133600000000, 0.0527926700000000, 0.0416331400000000 ] - [ -0.0001855400000000, 0.0531184900000000, -0.0414972300000000 ] - [ 0.0001173000000000, 0.0528753700000000, -0.0415804700000000 ] - [ -0.0000138100000000, 0.0527835500000000, -0.0416141800000000 ] - [ 0.0000133600000000, 0.0527926700000000, -0.0416331400000000 ] - [ 0.0005019700000000, 0.0308240000000000, -0.0000000000000000 ] - [ -0.0005214100000000, 0.0315491200000000, -0.0000000000000000 ] - [ -0.0000142000000000, 0.0304904700000000, -0.0000000000000000 ] - [ 0.0000297600000000, 0.0305194700000000, -0.0000000000000000 ] - [ -0.0000619500000000, -0.0304939500000000, -0.0001232900000000 ] - [ 0.0000681800000000, -0.0305157200000000, -0.0000863600000000 ] - [ -0.0000619500000000, -0.0304939500000000, 0.0001232900000000 ] - [ 0.0000681800000000, -0.0305157200000000, 0.0000863600000000 ] - [ -0.0000124800000000, -0.0527356300000000, -0.0416340100000000 ] - [ 0.0000354400000000, -0.0527793700000000, -0.0416893000000000 ] - [ -0.0000090000000000, -0.0526923400000000, -0.0416205600000000 ] - [ 0.0000227400000000, -0.0527745900000000, -0.0415890200000000 ] - [ -0.0000090000000000, -0.0526923400000000, 0.0416205600000000 ] - [ 0.0000227400000000, -0.0527745900000000, 0.0415890200000000 ] - [ -0.0000124800000000, -0.0527356300000000, 0.0416340100000000 ] - [ 0.0000354400000000, -0.0527793700000000, 0.0416893000000000 ] - [ 0.0000868400000000, 0.0524391800000000, 0.0413585000000000 ] - [ -0.0005878100000000, 0.0507643500000000, 0.0402665100000000 ] - [ -0.0001167200000000, 0.0528011300000000, 0.0415740100000000 ] - [ 0.0001008200000000, 0.0527984800000000, 0.0415829900000000 ] - [ 0.0000868400000000, 0.0524391800000000, -0.0413585000000000 ] - [ -0.0005878100000000, 0.0507643500000000, -0.0402665100000000 ] - [ -0.0001167200000000, 0.0528011300000000, -0.0415740100000000 ] - [ 0.0001008200000000, 0.0527984800000000, -0.0415829900000000 ] - [ -0.0002369900000000, 0.0307871900000000, -0.0000000000000000 ] - [ 0.0000542300000000, 0.0306173200000000, -0.0000000000000000 ] - [ 0.0000062700000000, 0.0306416100000000, -0.0000000000000000 ] - [ 0.0000011800000000, 0.0305137600000000, -0.0000000000000000 ] - [ -0.0000481300000000, -0.0305085100000000, -0.0000191900000000 ] - [ 0.0000286600000000, -0.0304805800000000, 0.0000442400000000 ] - [ -0.0000481300000000, -0.0305085100000000, 0.0000191900000000 ] - [ 0.0000286600000000, -0.0304805800000000, -0.0000442400000000 ] - [ -0.0000018300000000, 0.0000037700000000, -0.0000644500000000 ] - [ -0.0000124100000000, 0.0000120200000000, -0.0000322700000000 ] - [ -0.0000100700000000, 0.0000314500000000, 0.0000316700000000 ] - [ -0.0000010100000000, 0.0000072500000000, -0.0000023100000000 ] - [ -0.0000018300000000, 0.0000037700000000, 0.0000644500000000 ] - [ -0.0000124100000000, 0.0000120200000000, 0.0000322700000000 ] - [ -0.0000100700000000, 0.0000314500000000, -0.0000316700000000 ] - [ -0.0000010100000000, 0.0000072500000000, 0.0000023100000000 ] - [ -0.0016124900000000, 0.0002738300000000, 0.0022949500000000 ] - [ -0.0000627900000000, -0.0001023400000000, -0.0002224100000000 ] - [ -0.0000126000000000, -0.0000558000000000, -0.0000233500000000 ] - [ -0.0000097700000000, 0.0000192400000000, -0.0000276200000000 ] - [ -0.0016124900000000, 0.0002738300000000, -0.0022949500000000 ] - [ -0.0000627900000000, -0.0001023400000000, 0.0002224100000000 ] - [ -0.0000126000000000, -0.0000558000000000, 0.0000233500000000 ] - [ -0.0000097700000000, 0.0000192400000000, 0.0000276200000000 ] - [ -0.5435040100000000, -0.0950460900000000, -0.0000000000000000 ] - [ -0.5805817500000000, -0.1184904800000000, -0.0000000000000000 ] - [ -0.5804558500000000, -0.1183400200000000, -0.0000000000000000 ] - [ -0.5807208300000000, -0.1183542900000000, -0.0000000000000000 ] - [ 0.0000067300000000, -0.0285542100000000, -0.0174960900000000 ] - [ -0.0000068200000000, -0.0285169000000000, -0.0174892500000000 ] - [ -0.0000551800000000, -0.0286879600000000, -0.0177203700000000 ] - [ 0.0000935000000000, -0.0285914400000000, -0.0175266000000000 ] - [ -0.0000551800000000, -0.0286879600000000, 0.0177203700000000 ] - [ 0.0000935000000000, -0.0285914400000000, 0.0175266000000000 ] - [ 0.0000067300000000, -0.0285542100000000, 0.0174960900000000 ] - [ -0.0000068200000000, -0.0285169000000000, 0.0174892500000000 ] - [ -0.5806205300000000, 0.1183068000000000, 0.0000674900000000 ] - [ -0.5806203200000000, 0.1184203800000000, 0.0000134900000000 ] - [ -0.5806205300000000, 0.1183068000000000, -0.0000674900000000 ] - [ -0.5806203200000000, 0.1184203800000000, -0.0000134900000000 ] - [ 0.5805164500000000, 0.1184252900000000, -0.0000065100000000 ] - [ 0.5806293200000000, 0.1182851100000000, 0.0001050400000000 ] - [ 0.5805164500000000, 0.1184252900000000, 0.0000065100000000 ] - [ 0.5806293200000000, 0.1182851100000000, -0.0001050400000000 ] - [ -0.0075150300000000, 0.0184762000000000, -0.0088564500000000 ] - [ 0.0001720100000000, 0.0287186200000000, -0.0180399700000000 ] - [ 0.0000040900000000, 0.0285625400000000, -0.0175619000000000 ] - [ -0.0000004000000000, 0.0285537700000000, -0.0175769700000000 ] - [ 0.5694327200000000, -0.1175858700000000, -0.0000000000000000 ] - [ 0.5755614200000000, -0.1204046500000000, -0.0000000000000000 ] - [ 0.5803742300000000, -0.1183658200000000, -0.0000000000000000 ] - [ 0.5805863900000000, -0.1183732800000000, -0.0000000000000000 ] - [ -0.0075150300000000, 0.0184762000000000, 0.0088564500000000 ] - [ 0.0001720100000000, 0.0287186200000000, 0.0180399700000000 ] - [ 0.0000040900000000, 0.0285625400000000, 0.0175619000000000 ] - [ -0.0000004000000000, 0.0285537700000000, 0.0175769700000000 ] - [ -0.5809124800000000, -0.1184020700000000, -0.0000000000000000 ] - [ -0.5809152100000000, -0.1186382000000000, -0.0000000000000000 ] - [ -0.5806311300000000, -0.1183973500000000, -0.0000000000000000 ] - [ -0.5806313500000000, -0.1183796400000000, -0.0000000000000000 ] - [ 0.0000748900000000, -0.0288333700000000, -0.0179511700000000 ] - [ 0.0000401800000000, -0.0284648300000000, -0.0173429800000000 ] - [ -0.0000754600000000, -0.0281567300000000, -0.0174064400000000 ] - [ -0.0000155400000000, -0.0286084600000000, -0.0176117300000000 ] - [ -0.0000754600000000, -0.0281567300000000, 0.0174064400000000 ] - [ -0.0000155400000000, -0.0286084600000000, 0.0176117300000000 ] - [ 0.0000748900000000, -0.0288333700000000, 0.0179511700000000 ] - [ 0.0000401800000000, -0.0284648300000000, 0.0173429800000000 ] - [ -0.5801413800000000, 0.1182348400000000, -0.0000683300000000 ] - [ -0.5803953700000000, 0.1186230000000000, -0.0000563000000000 ] - [ -0.5801413800000000, 0.1182348400000000, 0.0000683300000000 ] - [ -0.5803953700000000, 0.1186230000000000, 0.0000563000000000 ] - [ 0.5803192400000000, 0.1182386900000000, 0.0000227100000000 ] - [ 0.5803399900000000, 0.1184384700000000, 0.0000247400000000 ] - [ 0.5803192400000000, 0.1182386900000000, -0.0000227100000000 ] - [ 0.5803399900000000, 0.1184384700000000, -0.0000247400000000 ] - [ -0.0000123200000000, 0.0283718700000000, -0.0176069800000000 ] - [ -0.0000112300000000, 0.0284570100000000, -0.0175584600000000 ] - [ -0.0000107400000000, 0.0285425200000000, -0.0175117000000000 ] - [ 0.0000192700000000, 0.0285375900000000, -0.0175447800000000 ] - [ 0.5807459200000000, -0.1184594500000000, -0.0000000000000000 ] - [ 0.5811095600000000, -0.1186581700000000, -0.0000000000000000 ] - [ 0.5805646700000000, -0.1183825900000000, -0.0000000000000000 ] - [ 0.5806973600000001, -0.1185157500000000, -0.0000000000000000 ] - [ -0.0000123200000000, 0.0283718700000000, 0.0176069800000000 ] - [ -0.0000112300000000, 0.0284570100000000, 0.0175584600000000 ] - [ -0.0000107400000000, 0.0285425200000000, 0.0175117000000000 ] - [ 0.0000192700000000, 0.0285375900000000, 0.0175447800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001092300000000, -0.0525027900000000, -0.0412480800000000 ] - [ 0.0000525000000000, -0.0525566600000000, -0.0419362100000000 ] - [ 0.0000062100000000, -0.0527289100000000, -0.0416788100000000 ] - [ -0.0000181300000000, -0.0526231400000000, -0.0416899700000000 ] - [ 0.0000062100000000, -0.0527289100000000, 0.0416788100000000 ] - [ -0.0000181300000000, -0.0526231400000000, 0.0416899700000000 ] - [ -0.0001092300000000, -0.0525027900000000, 0.0412480800000000 ] - [ 0.0000525000000000, -0.0525566600000000, 0.0419362100000000 ] - [ 0.0002411200000000, 0.0525648400000000, 0.0419635200000000 ] - [ -0.0000739800000000, 0.0526768100000000, 0.0418454400000000 ] - [ 0.0000198000000000, 0.0528209600000000, 0.0417237700000000 ] - [ -0.0000126600000000, 0.0528393000000000, 0.0417091000000000 ] - [ 0.0002411200000000, 0.0525648400000000, -0.0419635200000000 ] - [ -0.0000739800000000, 0.0526768100000000, -0.0418454400000000 ] - [ 0.0000198000000000, 0.0528209600000000, -0.0417237700000000 ] - [ -0.0000126600000000, 0.0528393000000000, -0.0417091000000000 ] - [ -0.0004438700000000, 0.0314314700000000, 0.0000000000000000 ] - [ -0.0003297100000000, 0.0315409700000000, 0.0000000000000000 ] - [ 0.0000293600000000, 0.0306464700000000, 0.0000000000000000 ] - [ -0.0000254700000000, 0.0305266100000000, 0.0000000000000000 ] - [ 0.0000535700000000, -0.0306618600000000, 0.0002789000000000 ] - [ 0.0000080200000000, -0.0306462500000000, 0.0000225700000000 ] - [ 0.0000535700000000, -0.0306618600000000, -0.0002789000000000 ] - [ 0.0000080200000000, -0.0306462500000000, -0.0000225700000000 ] - [ 0.0000059400000000, -0.0519068600000000, -0.0399906400000000 ] - [ -0.0000214500000000, -0.0527734600000000, -0.0417442500000000 ] - [ 0.0000165400000000, -0.0529161800000000, -0.0416613000000000 ] - [ -0.0000299900000000, -0.0528413000000000, -0.0417883600000000 ] - [ 0.0000165400000000, -0.0529161800000000, 0.0416613000000000 ] - [ -0.0000299900000000, -0.0528413000000000, 0.0417883600000000 ] - [ 0.0000059400000000, -0.0519068600000000, 0.0399906400000000 ] - [ -0.0000214500000000, -0.0527734600000000, 0.0417442500000000 ] - [ 0.0001501400000000, 0.0527128500000000, 0.0416146500000000 ] - [ 0.0007056900000000, 0.0545972800000000, 0.0433847000000000 ] - [ 0.0000498500000000, 0.0526979900000000, 0.0415881200000000 ] - [ -0.0000829200000000, 0.0527902100000000, 0.0415522900000000 ] - [ 0.0001501400000000, 0.0527128500000000, -0.0416146500000000 ] - [ 0.0007056900000000, 0.0545972800000000, -0.0433847000000000 ] - [ 0.0000498500000000, 0.0526979900000000, -0.0415881200000000 ] - [ -0.0000829200000000, 0.0527902100000000, -0.0415522900000000 ] - [ 0.0002680500000000, 0.0305085800000000, 0.0000000000000000 ] - [ -0.0000215400000000, 0.0307251500000000, 0.0000000000000000 ] - [ 0.0000189200000000, 0.0305151600000000, 0.0000000000000000 ] - [ 0.0000172300000000, 0.0305342800000000, 0.0000000000000000 ] - [ 0.0001444100000000, -0.0307229800000000, -0.0000199000000000 ] - [ -0.0001524500000000, -0.0306612100000000, -0.0000437800000000 ] - [ 0.0001444100000000, -0.0307229800000000, 0.0000199000000000 ] - [ -0.0001524500000000, -0.0306612100000000, 0.0000437800000000 ] - [ 0.0000482600000000, -0.0000971900000000, -0.0000760300000000 ] - [ -0.0000377000000000, -0.0000944300000000, -0.0000483400000000 ] - [ 0.0000484000000000, -0.0000214500000000, -0.0000251100000000 ] - [ -0.0000107300000000, 0.0000092700000000, 0.0000271600000000 ] - [ 0.0000482600000000, -0.0000971900000000, 0.0000760300000000 ] - [ -0.0000377000000000, -0.0000944300000000, 0.0000483400000000 ] - [ 0.0000484000000000, -0.0000214500000000, 0.0000251100000000 ] - [ -0.0000107300000000, 0.0000092700000000, -0.0000271600000000 ] - [ -0.0004019800000000, 0.0004372500000000, 0.0014760500000000 ] - [ 0.0001018600000000, -0.0000680900000000, 0.0002583500000000 ] - [ -0.0000279600000000, 0.0000379300000000, 0.0000180400000000 ] - [ 0.0000447700000000, -0.0000135300000000, -0.0000449500000000 ] - [ -0.0004019800000000, 0.0004372500000000, -0.0014760500000000 ] - [ 0.0001018600000000, -0.0000680900000000, -0.0002583500000000 ] - [ -0.0000279600000000, 0.0000379300000000, -0.0000180400000000 ] - [ 0.0000447700000000, -0.0000135300000000, 0.0000449500000000 ] - [ -0.6033468000000000, -0.1473387600000000, 0.0000000000000000 ] - [ -0.5802969700000000, -0.1182073900000000, 0.0000000000000000 ] - [ -0.5805239900000000, -0.1183619300000000, 0.0000000000000000 ] - [ -0.5804774900000000, -0.1182894100000000, 0.0000000000000000 ] - [ 0.0001479600000000, -0.0284726700000000, -0.0176164700000000 ] - [ -0.0000762600000000, -0.0285764000000000, -0.0175957900000000 ] - [ 0.0000977700000000, -0.0284031500000000, -0.0174936100000000 ] - [ -0.0000054800000000, -0.0285711800000000, -0.0176416100000000 ] - [ 0.0000977700000000, -0.0284031500000000, 0.0174936100000000 ] - [ -0.0000054800000000, -0.0285711800000000, 0.0176416100000000 ] - [ 0.0001479600000000, -0.0284726700000000, 0.0176164700000000 ] - [ -0.0000762600000000, -0.0285764000000000, 0.0175957900000000 ] - [ -0.5806823200000000, 0.1185167100000000, 0.0001929200000000 ] - [ -0.5805659000000000, 0.1182618500000000, 0.0000067300000000 ] - [ -0.5806823200000000, 0.1185167100000000, -0.0001929200000000 ] - [ -0.5805659000000000, 0.1182618500000000, -0.0000067300000000 ] - [ 0.5807120800000000, 0.1185746300000000, 0.0001423700000000 ] - [ 0.5805576500000000, 0.1183997000000000, -0.0002208000000000 ] - [ 0.5807120800000000, 0.1185746300000000, -0.0001423700000000 ] - [ 0.5805576500000000, 0.1183997000000000, 0.0002208000000000 ] - [ 0.0109983300000000, 0.0427259600000000, -0.0268458500000000 ] - [ 0.0002453700000000, 0.0287411700000000, -0.0179593300000000 ] - [ -0.0000426900000000, 0.0284612800000000, -0.0174853400000000 ] - [ 0.0000324700000000, 0.0285182200000000, -0.0175276400000000 ] - [ 0.5813800000000000, -0.1189048200000000, 0.0000000000000000 ] - [ 0.5782777200000000, -0.1246039200000000, 0.0000000000000000 ] - [ 0.5804531400000000, -0.1184191400000000, 0.0000000000000000 ] - [ 0.5805055000000000, -0.1183107200000000, 0.0000000000000000 ] - [ 0.0109983300000000, 0.0427259600000000, 0.0268458500000000 ] - [ 0.0002453700000000, 0.0287411700000000, 0.0179593300000000 ] - [ -0.0000426900000000, 0.0284612800000000, 0.0174853400000000 ] - [ 0.0000324700000000, 0.0285182200000000, 0.0175276400000000 ] - [ -0.5811656500000000, -0.1189187400000000, 0.0000000000000000 ] - [ -0.5806543600000000, -0.1185407000000000, 0.0000000000000000 ] - [ -0.5804211200000000, -0.1182668900000000, 0.0000000000000000 ] - [ -0.5803978400000001, -0.1182612100000000, 0.0000000000000000 ] - [ -0.0000462800000000, -0.0285941200000000, -0.0173783100000000 ] - [ -0.0000661600000000, -0.0286597900000000, -0.0175913000000000 ] - [ 0.0000188900000000, -0.0289481300000000, -0.0178418100000000 ] - [ 0.0000611400000000, -0.0285555000000000, -0.0174980000000000 ] - [ 0.0000188900000000, -0.0289481300000000, 0.0178418100000000 ] - [ 0.0000611400000000, -0.0285555000000000, 0.0174980000000000 ] - [ -0.0000462800000000, -0.0285941200000000, 0.0173783100000000 ] - [ -0.0000661600000000, -0.0286597900000000, 0.0175913000000000 ] - [ -0.5807356000000000, 0.1184985300000000, 0.0000986500000000 ] - [ -0.5804116700000000, 0.1184484600000000, -0.0000630900000000 ] - [ -0.5807356000000000, 0.1184985300000000, -0.0000986500000000 ] - [ -0.5804116700000000, 0.1184484600000000, 0.0000630900000000 ] - [ 0.5808293000000000, 0.1183199800000000, 0.0000034200000000 ] - [ 0.5804945500000001, 0.1184066400000000, -0.0000301800000000 ] - [ 0.5808293000000000, 0.1183199800000000, -0.0000034200000000 ] - [ 0.5804945500000001, 0.1184066400000000, 0.0000301800000000 ] - [ -0.0001067100000000, 0.0289343900000000, -0.0180882700000000 ] - [ 0.0001623500000000, 0.0288544900000000, -0.0178878000000000 ] - [ 0.0000069300000000, 0.0284536000000000, -0.0175285200000000 ] - [ 0.0000238700000000, 0.0284303500000000, -0.0174621800000000 ] - [ 0.5812477100000000, -0.1188700100000000, 0.0000000000000000 ] - [ 0.5804796700000000, -0.1187305000000000, 0.0000000000000000 ] - [ 0.5804205800000000, -0.1183374000000000, 0.0000000000000000 ] - [ 0.5802719500000000, -0.1182940200000000, 0.0000000000000000 ] - [ -0.0001067100000000, 0.0289343900000000, 0.0180882700000000 ] - [ 0.0001623500000000, 0.0288544900000000, 0.0178878000000000 ] - [ 0.0000069300000000, 0.0284536000000000, 0.0175285200000000 ] - [ 0.0000238700000000, 0.0284303500000000, 0.0174621800000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001088600000000, -0.0530502900000000, -0.0419346100000000 ] - [ -0.0000558300000000, -0.0530034000000000, -0.0413720100000000 ] - [ -0.0000066500000000, -0.0528393500000000, -0.0416049400000000 ] - [ 0.0000195700000000, -0.0528233900000000, -0.0416345200000000 ] - [ -0.0000066500000000, -0.0528393500000000, 0.0416049400000000 ] - [ 0.0000195700000000, -0.0528233900000000, 0.0416345200000000 ] - [ 0.0001088600000000, -0.0530502900000000, 0.0419346100000000 ] - [ -0.0000558300000000, -0.0530034000000000, 0.0413720100000000 ] - [ -0.0001799800000000, 0.0528699900000000, 0.0415024800000000 ] - [ 0.0000111800000000, 0.0528873200000000, 0.0415650800000000 ] - [ -0.0000116700000000, 0.0527982800000000, 0.0416231900000000 ] - [ 0.0000049700000000, 0.0527835300000000, 0.0416146000000000 ] - [ -0.0001799800000000, 0.0528699900000000, -0.0415024800000000 ] - [ 0.0000111800000000, 0.0528873200000000, -0.0415650800000000 ] - [ -0.0000116700000000, 0.0527982800000000, -0.0416231900000000 ] - [ 0.0000049700000000, 0.0527835300000000, -0.0416146000000000 ] - [ 0.0004630200000000, 0.0304937700000000, 0.0000000000000000 ] - [ 0.0003455700000000, 0.0294810500000000, 0.0000000000000000 ] - [ -0.0000219800000000, 0.0305036800000000, 0.0000000000000000 ] - [ 0.0000171700000000, 0.0304997200000000, 0.0000000000000000 ] - [ -0.0000929600000000, -0.0305655300000000, -0.0002538900000000 ] - [ 0.0000314200000000, -0.0305341500000000, 0.0000039600000000 ] - [ -0.0000929600000000, -0.0305655300000000, 0.0002538900000000 ] - [ 0.0000314200000000, -0.0305341500000000, -0.0000039600000000 ] - [ -0.0000158900000000, -0.0526814100000000, -0.0415730100000000 ] - [ 0.0000210000000000, -0.0528056300000000, -0.0415590800000000 ] - [ -0.0000009100000000, -0.0527316600000000, -0.0416141100000000 ] - [ 0.0000144200000000, -0.0527947700000000, -0.0416059700000000 ] - [ -0.0000009100000000, -0.0527316600000000, 0.0416141100000000 ] - [ 0.0000144200000000, -0.0527947700000000, 0.0416059700000000 ] - [ -0.0000158900000000, -0.0526814100000000, 0.0415730100000000 ] - [ 0.0000210000000000, -0.0528056300000000, 0.0415590800000000 ] - [ -0.0001414500000000, 0.0528185600000000, 0.0416101300000000 ] - [ -0.0006643800000000, 0.0509218700000000, 0.0400696100000000 ] - [ -0.0000467600000000, 0.0528046500000000, 0.0415843500000000 ] - [ 0.0000776300000000, 0.0528076400000000, 0.0416124300000000 ] - [ -0.0001414500000000, 0.0528185600000000, -0.0416101300000000 ] - [ -0.0006643800000000, 0.0509218700000000, -0.0400696100000000 ] - [ -0.0000467600000000, 0.0528046500000000, -0.0415843500000000 ] - [ 0.0000776300000000, 0.0528076400000000, -0.0416124300000000 ] - [ -0.0003111600000000, 0.0308262900000000, 0.0000000000000000 ] - [ 0.0000611100000000, 0.0304181100000000, 0.0000000000000000 ] - [ -0.0000221500000000, 0.0305742600000000, 0.0000000000000000 ] - [ -0.0000116500000000, 0.0305498200000000, 0.0000000000000000 ] - [ -0.0000558600000000, -0.0305076400000000, 0.0000013900000000 ] - [ 0.0000642800000000, -0.0304920700000000, 0.0000426000000000 ] - [ -0.0000558600000000, -0.0305076400000000, -0.0000013900000000 ] - [ 0.0000642800000000, -0.0304920700000000, -0.0000426000000000 ] - [ 0.0000119800000000, 0.0000323500000000, 0.0000571300000000 ] - [ -0.0000226500000000, 0.0000481300000000, 0.0000457800000000 ] - [ -0.0000267200000000, 0.0000237400000000, 0.0000477300000000 ] - [ -0.0000107700000000, 0.0000102600000000, -0.0000039300000000 ] - [ 0.0000119800000000, 0.0000323500000000, -0.0000571300000000 ] - [ -0.0000226500000000, 0.0000481300000000, -0.0000457800000000 ] - [ -0.0000267200000000, 0.0000237400000000, -0.0000477300000000 ] - [ -0.0000107700000000, 0.0000102600000000, 0.0000039300000000 ] - [ 0.0003342700000000, -0.0004208900000000, -0.0013993300000000 ] - [ -0.0000303300000000, 0.0000523400000000, -0.0002382300000000 ] - [ -0.0000128600000000, -0.0000483300000000, -0.0000377500000000 ] - [ -0.0000013000000000, 0.0000062000000000, 0.0000127400000000 ] - [ 0.0003342700000000, -0.0004208900000000, 0.0013993300000000 ] - [ -0.0000303300000000, 0.0000523400000000, 0.0002382300000000 ] - [ -0.0000128600000000, -0.0000483300000000, 0.0000377500000000 ] - [ -0.0000013000000000, 0.0000062000000000, -0.0000127400000000 ] - [ -0.5571810000000000, -0.0888834000000000, 0.0000000000000000 ] - [ -0.5806223900000000, -0.1185653000000000, 0.0000000000000000 ] - [ -0.5804968700000001, -0.1183214100000000, 0.0000000000000000 ] - [ -0.5805105800000000, -0.1184080500000000, 0.0000000000000000 ] - [ -0.0000983700000000, -0.0285784400000000, -0.0175415700000000 ] - [ 0.0000267700000000, -0.0285349700000000, -0.0174987100000000 ] - [ -0.0000555400000000, -0.0287012100000000, -0.0177092400000000 ] - [ -0.0000346600000000, -0.0285638400000000, -0.0175583600000000 ] - [ -0.0000555400000000, -0.0287012100000000, 0.0177092400000000 ] - [ -0.0000346600000000, -0.0285638400000000, 0.0175583600000000 ] - [ -0.0000983700000000, -0.0285784400000000, 0.0175415700000000 ] - [ 0.0000267700000000, -0.0285349700000000, 0.0174987100000000 ] - [ -0.5805775300000000, 0.1184166200000000, -0.0000779100000000 ] - [ -0.5804635800000000, 0.1184178000000000, 0.0000035200000000 ] - [ -0.5805775300000000, 0.1184166200000000, 0.0000779100000000 ] - [ -0.5804635800000000, 0.1184178000000000, -0.0000035200000000 ] - [ 0.5805822200000000, 0.1183628200000000, -0.0000088900000000 ] - [ 0.5804434900000000, 0.1182878900000000, 0.0002183900000000 ] - [ 0.5805822200000000, 0.1183628200000000, 0.0000088900000000 ] - [ 0.5804434900000000, 0.1182878900000000, -0.0002183900000000 ] - [ -0.0113414500000000, 0.0140697800000000, -0.0080122800000000 ] - [ -0.0001637300000000, 0.0283315100000000, -0.0171354400000000 ] - [ 0.0000047700000000, 0.0285555600000000, -0.0175785700000000 ] - [ 0.0000080500000000, 0.0285382300000000, -0.0175580300000000 ] - [ 0.5797234800000000, -0.1179047800000000, 0.0000000000000000 ] - [ 0.5825380400000000, -0.1120586500000000, 0.0000000000000000 ] - [ 0.5805229200000001, -0.1182933600000000, 0.0000000000000000 ] - [ 0.5805298300000000, -0.1183580900000000, 0.0000000000000000 ] - [ -0.0113414500000000, 0.0140697800000000, 0.0080122800000000 ] - [ -0.0001637300000000, 0.0283315100000000, 0.0171354400000000 ] - [ 0.0000047700000000, 0.0285555600000000, 0.0175785700000000 ] - [ 0.0000080500000000, 0.0285382300000000, 0.0175580300000000 ] - [ -0.5807989300000000, -0.1184130600000000, 0.0000000000000000 ] - [ -0.5805596000000000, -0.1184121300000000, 0.0000000000000000 ] - [ -0.5805361900000000, -0.1184391900000000, 0.0000000000000000 ] - [ -0.5805536600000000, -0.1184382700000000, 0.0000000000000000 ] - [ 0.0000659000000000, -0.0286474100000000, -0.0178411600000000 ] - [ 0.0000457500000000, -0.0284945800000000, -0.0175134500000000 ] - [ -0.0000200300000000, -0.0284572400000000, -0.0174807600000000 ] - [ -0.0000585700000000, -0.0285496400000000, -0.0175430900000000 ] - [ -0.0000200300000000, -0.0284572400000000, 0.0174807600000000 ] - [ -0.0000585700000000, -0.0285496400000000, 0.0175430900000000 ] - [ 0.0000659000000000, -0.0286474100000000, 0.0178411600000000 ] - [ 0.0000457500000000, -0.0284945800000000, 0.0175134500000000 ] - [ -0.5803895500000000, 0.1182501500000000, -0.0001295400000000 ] - [ -0.5807791100000000, 0.1183210200000000, 0.0000749700000000 ] - [ -0.5803895500000000, 0.1182501500000000, 0.0001295400000000 ] - [ -0.5807791100000000, 0.1183210200000000, -0.0000749700000000 ] - [ 0.5803929900000000, 0.1184464000000000, -0.0000415100000000 ] - [ 0.5805928500000000, 0.1183449000000000, 0.0000405000000000 ] - [ 0.5803929900000000, 0.1184464000000000, 0.0000415100000000 ] - [ 0.5805928500000000, 0.1183449000000000, -0.0000405000000000 ] - [ 0.0000509300000000, 0.0284432000000000, -0.0175104200000000 ] - [ -0.0001403300000000, 0.0284194100000000, -0.0174889300000000 ] - [ 0.0000055500000000, 0.0285236800000000, -0.0175211000000000 ] - [ -0.0000336800000000, 0.0285334200000000, -0.0175456600000000 ] - [ 0.5806209200000000, -0.1184205400000000, 0.0000000000000000 ] - [ 0.5808194000000000, -0.1182628800000000, 0.0000000000000000 ] - [ 0.5805396300000000, -0.1183637900000000, 0.0000000000000000 ] - [ 0.5806736000000000, -0.1184066400000000, 0.0000000000000000 ] - [ 0.0000509300000000, 0.0284432000000000, 0.0175104200000000 ] - [ -0.0001403300000000, 0.0284194100000000, 0.0174889300000000 ] - [ 0.0000055500000000, 0.0285236800000000, 0.0175211000000000 ] - [ -0.0000336800000000, 0.0285334200000000, 0.0175456600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000951300000000, -0.0529633000000000, -0.0417406300000000 ] - [ 0.0008841500000000, -0.0534760300000000, -0.0394024100000000 ] - [ -0.0000214900000000, -0.0527854400000000, -0.0416786800000000 ] - [ 0.0000187400000000, -0.0528428300000000, -0.0416904700000000 ] - [ 0.0000213500000000, -0.0528255600000000, 0.0415556400000000 ] - [ -0.0000187700000000, -0.0527683100000000, 0.0415436100000000 ] - [ -0.0000962600000000, -0.0526482100000000, 0.0414918100000000 ] - [ -0.0008461700000000, -0.0521560300000000, 0.0437831100000000 ] - [ -0.0001638500000000, 0.0530258700000000, 0.0416399800000000 ] - [ -0.0000032700000000, 0.0528342700000000, 0.0416198800000000 ] - [ 0.0000117600000000, 0.0528062100000000, 0.0415835900000000 ] - [ -0.0000179600000000, 0.0528321100000000, 0.0415869600000000 ] - [ 0.0001624000000000, 0.0525850300000000, -0.0415941300000000 ] - [ 0.0000033300000000, 0.0527762900000000, -0.0416146600000000 ] - [ -0.0000117600000000, 0.0528050200000000, -0.0416505900000000 ] - [ 0.0000182600000000, 0.0527791300000000, -0.0416478200000000 ] - [ 0.0000057700000000, 0.0305283000000000, 0.0006823400000000 ] - [ 0.0000030000000000, 0.0305282200000000, -0.0000891100000000 ] - [ 0.0000000100000000, 0.0305304300000000, -0.0000525700000000 ] - [ 0.0000000700000000, 0.0305305300000000, -0.0000028200000000 ] - [ -0.0001300800000000, -0.0305678800000000, -0.0001682200000000 ] - [ 0.0000309700000000, -0.0304992400000000, -0.0000115300000000 ] - [ 0.0001303500000000, -0.0304923500000000, -0.0001682800000000 ] - [ -0.0000317100000000, -0.0305608600000000, -0.0000110000000000 ] - [ -0.0000148600000000, -0.0528050600000000, -0.0415806400000000 ] - [ 0.0000281800000000, -0.0527870900000000, -0.0415802200000000 ] - [ 0.0000057800000000, -0.0527630700000000, -0.0416571400000000 ] - [ -0.0000292700000000, -0.0527883900000000, -0.0416374400000000 ] - [ -0.0000058800000000, -0.0528479100000000, 0.0415773700000000 ] - [ 0.0000292600000000, -0.0528229600000000, 0.0415970200000000 ] - [ 0.0000149300000000, -0.0528057300000000, 0.0416537600000000 ] - [ -0.0000280100000000, -0.0528240200000000, 0.0416544400000000 ] - [ 0.0002196900000000, 0.0527202800000000, 0.0416282200000000 ] - [ 0.0006989600000000, 0.0541417600000000, 0.0425909500000000 ] - [ -0.0000660300000000, 0.0528088000000000, 0.0415570700000000 ] - [ 0.0000126500000000, 0.0527933700000000, 0.0415575400000000 ] - [ -0.0002267800000000, 0.0528919500000000, -0.0416064400000000 ] - [ -0.0006879900000000, 0.0514860000000000, -0.0406436200000000 ] - [ 0.0000656500000000, 0.0528025800000000, -0.0416778400000000 ] - [ -0.0000124700000000, 0.0528179900000000, -0.0416769000000000 ] - [ -0.0000003200000000, 0.0305316600000000, 0.0001595800000000 ] - [ 0.0000001400000000, 0.0305304500000000, 0.0000464600000000 ] - [ 0.0000001000000000, 0.0305305600000000, -0.0000663600000000 ] - [ 0.0000001900000000, 0.0305302700000000, -0.0000326100000000 ] - [ 0.0000248900000000, -0.0305375800000000, 0.0000014000000000 ] - [ -0.0000557700000000, -0.0305925500000000, -0.0000055900000000 ] - [ -0.0000255600000000, -0.0305236800000000, 0.0000011400000000 ] - [ 0.0000558700000000, -0.0304681000000000, -0.0000055200000000 ] - [ 0.0000029600000000, 0.0000332900000000, 0.0000579200000000 ] - [ 0.0000015300000000, 0.0000149500000000, 0.0000124500000000 ] - [ 0.0000262400000000, -0.0000253600000000, -0.0000746400000000 ] - [ 0.0000070400000000, -0.0000095600000000, -0.0000065900000000 ] - [ -0.0000030000000000, -0.0000333500000000, 0.0000583600000000 ] - [ -0.0000015000000000, -0.0000149400000000, 0.0000124500000000 ] - [ -0.0000262900000000, 0.0000253000000000, -0.0000746500000000 ] - [ -0.0000070100000000, 0.0000094800000000, -0.0000065100000000 ] - [ -0.0022880300000000, 0.0017095000000000, 0.0041364400000000 ] - [ 0.0000466500000000, 0.0000490100000000, 0.0001354600000000 ] - [ -0.0000049600000000, -0.0000708500000000, -0.0000562000000000 ] - [ 0.0000039400000000, -0.0000096100000000, -0.0000276100000000 ] - [ 0.0022092600000000, -0.0016656600000000, 0.0040255900000000 ] - [ -0.0000439700000000, -0.0000499200000000, 0.0001370000000000 ] - [ 0.0000050800000000, 0.0000705400000000, -0.0000559400000000 ] - [ -0.0000036800000000, 0.0000097700000000, -0.0000275100000000 ] - [ -0.5804129400000000, -0.1182721400000000, -0.0269327100000000 ] - [ -0.5804982800000000, -0.1183695600000000, -0.0004525300000000 ] - [ -0.5805271900000000, -0.1183723700000000, 0.0000345400000000 ] - [ -0.5805278800000000, -0.1183723200000000, 0.0000041700000000 ] - [ -0.0000327400000000, -0.0285517200000000, -0.0175629000000000 ] - [ -0.0000076000000000, -0.0285628200000000, -0.0175436100000000 ] - [ 0.0000697900000000, -0.0285016400000000, -0.0175110800000000 ] - [ 0.0000411600000000, -0.0284829800000000, -0.0175025200000000 ] - [ -0.0000679100000000, -0.0285599600000000, 0.0175765800000000 ] - [ -0.0000396600000000, -0.0285805800000000, 0.0175878200000000 ] - [ 0.0000336200000000, -0.0285136700000000, 0.0175283900000000 ] - [ 0.0000074400000000, -0.0285023600000000, 0.0175477200000000 ] - [ -0.5805148700000000, 0.1183689500000000, -0.0000314200000000 ] - [ -0.5804599600000000, 0.1184516900000000, -0.0000319700000000 ] - [ -0.5805418000000000, 0.1183759600000000, -0.0000321700000000 ] - [ -0.5805961900000000, 0.1182941100000000, -0.0000316200000000 ] - [ 0.5805339900000001, 0.1183817200000000, 0.0000326000000000 ] - [ 0.5804239100000000, 0.1181541400000000, 0.0001781000000000 ] - [ 0.5805215900000000, 0.1183640100000000, 0.0000328800000000 ] - [ 0.5806315000000000, 0.1185890500000000, 0.0001776600000000 ] - [ -0.0094150300000000, 0.0192912300000000, -0.0103931800000000 ] - [ 0.0004021100000000, 0.0277991400000000, -0.0176748300000000 ] - [ -0.0000189300000000, 0.0284899100000000, -0.0174747500000000 ] - [ -0.0000051400000000, 0.0285161500000000, -0.0175134500000000 ] - [ 0.5805393500000000, -0.1183704600000000, 0.0018210700000000 ] - [ 0.5804948200000000, -0.1183697900000000, -0.0042016800000000 ] - [ 0.5805278000000000, -0.1183728900000000, 0.0000466700000000 ] - [ 0.5805282700000000, -0.1183729300000000, 0.0000529100000000 ] - [ 0.0093060900000000, 0.0376286400000000, 0.0246350900000000 ] - [ -0.0003961500000000, 0.0292629300000000, 0.0174190000000000 ] - [ 0.0000190700000000, 0.0285754300000000, 0.0176155800000000 ] - [ 0.0000049800000000, 0.0285496000000000, 0.0175775100000000 ] - [ -0.5805281700000000, -0.1183718700000000, -0.0000040500000000 ] - [ -0.5805271700000000, -0.1183737800000000, -0.0000040100000000 ] - [ -0.5805278400000000, -0.1183719700000000, 0.0000284700000000 ] - [ -0.5805278699999999, -0.1183723700000000, 0.0000284200000000 ] - [ -0.0000035200000000, -0.0283992600000000, -0.0172381500000000 ] - [ 0.0000562100000000, -0.0284740100000000, -0.0175968600000000 ] - [ -0.0000629200000000, -0.0284677500000000, -0.0174594700000000 ] - [ 0.0000412300000000, -0.0285500300000000, -0.0175193500000000 ] - [ 0.0000636900000000, -0.0285974700000000, 0.0176305400000000 ] - [ -0.0000415100000000, -0.0285158600000000, 0.0175712500000000 ] - [ 0.0000027300000000, -0.0286663400000000, 0.0178533900000000 ] - [ -0.0000570700000000, -0.0285904400000000, 0.0174925600000000 ] - [ -0.5805924300000000, 0.1185021200000000, 0.0001841300000000 ] - [ -0.5805825200000000, 0.1182976000000000, -0.0000177700000000 ] - [ -0.5804590300000000, 0.1182434200000000, 0.0001857500000000 ] - [ -0.5804682000000000, 0.1184479300000000, -0.0000167200000000 ] - [ 0.5805026100000000, 0.1184128900000000, 0.0000016700000000 ] - [ 0.5805029900000001, 0.1183309800000000, -0.0000257200000000 ] - [ 0.5805496000000000, 0.1183321000000000, 0.0000017800000000 ] - [ 0.5805522900000000, 0.1184132600000000, -0.0000242700000000 ] - [ -0.0000431600000000, 0.0285932000000000, -0.0175879600000000 ] - [ 0.0001107000000000, 0.0285442700000000, -0.0175806700000000 ] - [ -0.0000021700000000, 0.0284756300000000, -0.0174768500000000 ] - [ 0.0000032100000000, 0.0285279800000000, -0.0175260300000000 ] - [ 0.5805272800000000, -0.1183727700000000, -0.0001719400000000 ] - [ 0.5805294200000000, -0.1183728800000000, -0.0000238800000000 ] - [ 0.5805278000000000, -0.1183726500000000, 0.0000444500000000 ] - [ 0.5805277599999999, -0.1183731000000000, 0.0000165700000000 ] - [ 0.0000428700000000, 0.0284715500000000, 0.0175028200000000 ] - [ -0.0001109200000000, 0.0285202700000000, 0.0175100500000000 ] - [ 0.0000025200000000, 0.0285898300000000, 0.0176137600000000 ] - [ -0.0000032300000000, 0.0285375200000000, 0.0175656000000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001968400000000, -0.0528048200000000, -0.0416155600000000 ] - [ -0.0000909600000000, -0.0528053600000000, -0.0416153700000000 ] - [ 0.0000132300000000, -0.0528057600000000, -0.0416161400000000 ] - [ 0.0000085900000000, -0.0528058400000000, -0.0416158900000000 ] - [ -0.0003945800000000, -0.0528160000000000, 0.0416136200000000 ] - [ -0.0000385200000000, -0.0528054300000000, 0.0416151200000000 ] - [ 0.0000073200000000, -0.0528058700000000, 0.0416161200000000 ] - [ -0.0000243800000000, -0.0528059300000000, 0.0416160400000000 ] - [ 0.0000788000000000, 0.0526808500000000, 0.0416189100000000 ] - [ 0.0000814300000000, 0.0529285500000000, 0.0416118700000000 ] - [ -0.0000101800000000, 0.0528232700000000, 0.0415918700000000 ] - [ -0.0000101400000000, 0.0527877500000000, 0.0416385600000000 ] - [ 0.0000087700000000, 0.0528059300000000, -0.0415963200000000 ] - [ 0.0000086800000000, 0.0528054400000000, -0.0416355900000000 ] - [ 0.0017414200000000, 0.0524540700000000, -0.0405086900000000 ] - [ 0.0017003000000000, 0.0531447600000000, -0.0426940200000000 ] - [ 0.0000923600000000, 0.0305287400000000, -0.0000001700000000 ] - [ -0.0000935300000000, 0.0305288600000000, -0.0000001300000000 ] - [ 0.0000267300000000, 0.0305278900000000, -0.0000022300000000 ] - [ -0.0000025800000000, 0.0305285300000000, -0.0000005200000000 ] - [ 0.0019177100000000, -0.0294559000000000, -0.0009389500000000 ] - [ 0.0018667300000000, -0.0315703800000000, 0.0009173900000000 ] - [ -0.0000006400000000, -0.0305231100000000, 0.0000021600000000 ] - [ -0.0000006600000000, -0.0305351500000000, -0.0000023000000000 ] - [ -0.0001674700000000, -0.0521905800000000, -0.0414201700000000 ] - [ -0.0001690400000000, -0.0534258500000000, -0.0418132600000000 ] - [ 0.0000003200000000, -0.0528065100000000, -0.0416118300000000 ] - [ 0.0000001900000000, -0.0528046600000000, -0.0416205400000000 ] - [ 0.0000672000000000, -0.0529438600000000, 0.0416384700000000 ] - [ 0.0000667100000000, -0.0526665200000000, 0.0415932800000000 ] - [ -0.0000040500000000, -0.0527984100000000, 0.0416254400000000 ] - [ -0.0000038300000000, -0.0528129100000000, 0.0416068500000000 ] - [ 0.0000188000000000, 0.0528055500000000, 0.0416155600000000 ] - [ 0.0000086500000000, 0.0528058500000000, 0.0416162800000000 ] - [ 0.0000065500000000, 0.0528052600000000, 0.0416157000000000 ] - [ -0.0000125100000000, 0.0528057900000000, 0.0416157900000000 ] - [ 0.0000004300000000, 0.0528058300000000, -0.0416157900000000 ] - [ -0.0000181800000000, 0.0528054400000000, -0.0416157000000000 ] - [ 0.0000538900000000, 0.0528056300000000, -0.0416165500000000 ] - [ -0.0000405300000000, 0.0528057600000000, -0.0416159200000000 ] - [ 0.0000133600000000, 0.0305020200000000, -0.0000295600000000 ] - [ 0.0000135100000000, 0.0305562900000000, 0.0000307000000000 ] - [ -0.0000237800000000, 0.0305315300000000, -0.0000337600000000 ] - [ -0.0000234000000000, 0.0305263800000000, 0.0000325300000000 ] - [ -0.0000926000000000, -0.0305290700000000, -0.0000003400000000 ] - [ 0.0000097200000000, -0.0305292200000000, -0.0000004100000000 ] - [ 0.0000210500000000, -0.0305292000000000, 0.0000000200000000 ] - [ -0.0000006300000000, -0.0305293200000000, -0.0000002600000000 ] - [ 0.0003769800000000, 0.0000001400000000, 0.0000016900000000 ] - [ -0.0000824900000000, -0.0000000200000000, -0.0000019900000000 ] - [ -0.0000157600000000, 0.0000001200000000, -0.0000002900000000 ] - [ 0.0000115800000000, 0.0000002900000000, 0.0000000600000000 ] - [ 0.0000030300000000, -0.0000000500000000, -0.0000001000000000 ] - [ -0.0000227500000000, 0.0000001000000000, 0.0000001400000000 ] - [ -0.0008904600000000, 0.0000122400000000, 0.0000023000000000 ] - [ -0.0000002500000000, 0.0000008800000000, 0.0000013400000000 ] - [ -0.0000060900000000, 0.0000084900000000, 0.0000018800000000 ] - [ -0.0000059500000000, -0.0000083800000000, -0.0000018200000000 ] - [ 0.0000049100000000, -0.0000022000000000, -0.0000108700000000 ] - [ 0.0000049900000000, 0.0000023200000000, 0.0000108900000000 ] - [ 0.0000094300000000, -0.0000079400000000, 0.0000156700000000 ] - [ 0.0000094000000000, 0.0000079600000000, -0.0000158400000000 ] - [ 0.0000044300000000, -0.0000019500000000, 0.0000080300000000 ] - [ 0.0000046900000000, 0.0000025000000000, -0.0000084700000000 ] - [ -0.5805351700000000, -0.1182733000000000, -0.0000303000000000 ] - [ -0.5805210500000000, -0.1183984600000000, -0.0000045700000000 ] - [ -0.5804717000000000, -0.1183158500000000, 0.0000700200000000 ] - [ -0.5806230400000000, -0.1183367300000000, 0.0000418400000000 ] - [ -0.0203540100000000, -0.0283796500000000, -0.0174596600000000 ] - [ 0.0011223300000000, -0.0285296600000000, -0.0175410700000000 ] - [ 0.0000020500000000, -0.0285300500000000, -0.0175427100000000 ] - [ -0.0000102900000000, -0.0285296600000000, -0.0175423900000000 ] - [ -0.0012805500000000, -0.0285273400000000, 0.0175947900000000 ] - [ -0.0000895800000000, -0.0285284400000000, 0.0175409300000000 ] - [ -0.0000148800000000, -0.0285300300000000, 0.0175426500000000 ] - [ 0.0000239800000000, -0.0285301200000000, 0.0175422000000000 ] - [ -0.5730087900000000, 0.1070875400000000, -0.0094192900000000 ] - [ -0.5807056500000000, 0.1181931300000000, 0.0004002400000000 ] - [ -0.5805314100000000, 0.1183757700000000, -0.0000169600000000 ] - [ -0.5805271500000000, 0.1183794900000000, -0.0000030900000000 ] - [ 0.5803467800000000, 0.1185382700000000, -0.0004027200000000 ] - [ 0.5879344500000000, 0.1294870100000000, 0.0092971800000000 ] - [ 0.5805264200000000, 0.1183634600000000, 0.0000028100000000 ] - [ 0.5805218000000000, 0.1183664600000000, 0.0000167300000000 ] - [ 0.0000273900000000, 0.0285667100000000, -0.0175585200000000 ] - [ 0.0000273700000000, 0.0284958700000000, -0.0175286700000000 ] - [ 0.0000273600000000, 0.0285200000000000, -0.0175174500000000 ] - [ 0.0000272500000000, 0.0285434300000000, -0.0175729300000000 ] - [ 0.5805338100000000, -0.1183450600000000, 0.0000061700000000 ] - [ 0.5805196700000000, -0.1184705300000000, 0.0000315700000000 ] - [ 0.5804328300000000, -0.1184070800000000, -0.0000433300000000 ] - [ 0.5805809000000000, -0.1184282500000000, -0.0000720400000000 ] - [ 0.0000061100000000, 0.0285398200000000, 0.0175375500000000 ] - [ 0.0000061100000000, 0.0285228100000000, 0.0175512700000000 ] - [ -0.0000988300000000, 0.0283135000000000, 0.0173293900000000 ] - [ -0.0000977700000000, 0.0287467100000000, 0.0177570300000000 ] - [ -0.5806023900000000, -0.1184372300000000, 0.0000003800000000 ] - [ -0.5805657100000000, -0.1184164900000000, 0.0000590800000000 ] - [ -0.5804529899999999, -0.1183514300000000, -0.0000617800000000 ] - [ -0.5805117600000000, -0.1183123700000000, 0.0000423100000000 ] - [ -0.0000404100000000, -0.0284732700000000, -0.0175381500000000 ] - [ -0.0000410200000000, -0.0285884000000000, -0.0175505500000000 ] - [ -0.0000115100000000, -0.0285209100000000, -0.0175477400000000 ] - [ -0.0000109200000000, -0.0285406500000000, -0.0175392500000000 ] - [ 0.0000441000000000, -0.0286341700000000, 0.0175716100000000 ] - [ 0.0000449900000000, -0.0284277200000000, 0.0175165500000000 ] - [ 0.0000334100000000, -0.0285223200000000, 0.0175572700000000 ] - [ 0.0000334600000000, -0.0285395300000000, 0.0175290200000000 ] - [ -0.5805164800000000, 0.1184233500000000, -0.0000409700000000 ] - [ -0.5805188500000000, 0.1182314200000000, 0.0001137300000000 ] - [ -0.5805166700000000, 0.1183772400000000, -0.0000005000000000 ] - [ -0.5805474900000001, 0.1183380600000000, 0.0000049700000000 ] - [ 0.5805397900000000, 0.1185127200000000, -0.0001122200000000 ] - [ 0.5805413300000000, 0.1183209100000000, 0.0000408700000000 ] - [ 0.5805067800000000, 0.1184059500000000, -0.0000053900000000 ] - [ 0.5805375300000000, 0.1183665100000000, -0.0000000500000000 ] - [ -0.0000886200000000, 0.0285309500000000, -0.0175433400000000 ] - [ -0.0000040300000000, 0.0285307400000000, -0.0175430500000000 ] - [ -0.0000883200000000, 0.0285301100000000, -0.0175446900000000 ] - [ -0.0000042500000000, 0.0285308900000000, -0.0175446100000000 ] - [ 0.5804865299999999, -0.1183246400000000, -0.0000586600000000 ] - [ 0.5804504500000000, -0.1183058900000000, 0.0000021500000000 ] - [ 0.5805403700000000, -0.1184294800000000, -0.0000447900000000 ] - [ 0.5806035899999999, -0.1183915100000000, 0.0000606100000000 ] - [ 0.0000574300000000, 0.0285300900000000, 0.0175430100000000 ] - [ 0.0001325900000000, 0.0285308900000000, 0.0175444700000000 ] - [ 0.0000399300000000, 0.0285312100000000, 0.0175415000000000 ] - [ -0.0000804300000000, 0.0285303700000000, 0.0175426400000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0531026100000000, -0.0413144300000000 ] - [ 0.0000000000000000, -0.0528590600000000, -0.0415715400000000 ] - [ 0.0000000000000000, -0.0528061700000000, -0.0416527100000000 ] - [ 0.0000000000000000, -0.0527834100000000, -0.0416571700000000 ] - [ 0.0000000000000000, -0.0464744400000000, 0.0428302300000000 ] - [ 0.0000000000000000, -0.0527819700000000, 0.0416830100000000 ] - [ 0.0000000000000000, -0.0528249300000000, 0.0416187500000000 ] - [ 0.0000000000000000, -0.0528002200000000, 0.0415993800000000 ] - [ 0.0001039500000000, 0.0530987900000000, 0.0415394900000000 ] - [ -0.0001039500000000, 0.0530987900000000, 0.0415394900000000 ] - [ -0.0000074600000000, 0.0527948500000000, 0.0415752800000000 ] - [ 0.0000074600000000, 0.0527948500000000, 0.0415752800000000 ] - [ 0.0000066700000000, 0.0528571900000000, -0.0416456200000000 ] - [ -0.0000066700000000, 0.0528571900000000, -0.0416456200000000 ] - [ -0.0001979700000000, 0.0528530100000000, -0.0414805200000000 ] - [ 0.0001979700000000, 0.0528530100000000, -0.0414805200000000 ] - [ 0.0000000000000000, 0.0307230100000000, -0.0000586900000000 ] - [ 0.0000000000000000, 0.0305368400000000, -0.0000266600000000 ] - [ 0.0000000000000000, 0.0306582600000000, 0.0005085100000000 ] - [ 0.0000000000000000, 0.0305790100000000, 0.0000406100000000 ] - [ 0.0011760900000000, -0.0299063600000000, -0.0005577700000000 ] - [ -0.0011760900000000, -0.0299063600000000, -0.0005577700000000 ] - [ 0.0000060200000000, -0.0305119400000000, -0.0000119700000000 ] - [ -0.0000060200000000, -0.0305119400000000, -0.0000119700000000 ] - [ 0.0001448800000000, -0.0528997200000000, -0.0417642200000000 ] - [ -0.0001448800000000, -0.0528997200000000, -0.0417642200000000 ] - [ -0.0000341200000000, -0.0528245600000000, -0.0416788900000000 ] - [ 0.0000341200000000, -0.0528245600000000, -0.0416788900000000 ] - [ 0.0001241200000000, -0.0529673100000000, 0.0418975400000000 ] - [ -0.0001241200000000, -0.0529673100000000, 0.0418975400000000 ] - [ 0.0000517100000000, -0.0528023900000000, 0.0415623500000000 ] - [ -0.0000517100000000, -0.0528023900000000, 0.0415623500000000 ] - [ 0.0000000000000000, 0.0527666500000000, 0.0416523600000000 ] - [ 0.0000000000000000, 0.0527648100000000, 0.0416422700000000 ] - [ 0.0000000000000000, 0.0528437200000000, 0.0415957900000000 ] - [ 0.0000000000000000, 0.0528291300000000, 0.0416071800000000 ] - [ 0.0000000000000000, 0.0527336100000000, -0.0416489100000000 ] - [ 0.0000000000000000, 0.0527859900000000, -0.0416426500000000 ] - [ 0.0000000000000000, 0.0526965800000000, -0.0416345900000000 ] - [ 0.0000000000000000, 0.0527913600000000, -0.0415766600000000 ] - [ 0.0000425600000000, 0.0304587100000000, -0.0000032000000000 ] - [ -0.0000425600000000, 0.0304587100000000, -0.0000032000000000 ] - [ -0.0000307000000000, 0.0305414100000000, 0.0000219100000000 ] - [ 0.0000307000000000, 0.0305414100000000, 0.0000219100000000 ] - [ 0.0000000000000000, -0.0308399600000000, 0.0001289500000000 ] - [ 0.0000000000000000, -0.0306188700000000, 0.0000346900000000 ] - [ 0.0000000000000000, -0.0305562700000000, -0.0000830700000000 ] - [ 0.0000000000000000, -0.0305578500000000, -0.0000461200000000 ] - [ 0.0000000000000000, 0.0000903100000000, -0.0005009400000000 ] - [ 0.0000000000000000, -0.0000334000000000, -0.0001302500000000 ] - [ 0.0000000000000000, -0.0000335200000000, -0.0000952300000000 ] - [ 0.0000000000000000, -0.0000035400000000, -0.0000176400000000 ] - [ 0.0000000000000000, 0.0001087700000000, -0.0001140400000000 ] - [ 0.0000000000000000, 0.0000370300000000, -0.0000515000000000 ] - [ 0.0000000000000000, 0.0067036800000000, -0.0029881200000000 ] - [ 0.0000000000000000, 0.0000207500000000, 0.0000734700000000 ] - [ 0.0000063600000000, 0.0000038400000000, 0.0000139100000000 ] - [ -0.0000063600000000, 0.0000038400000000, 0.0000139100000000 ] - [ 0.0000130400000000, -0.0000084700000000, -0.0000404700000000 ] - [ -0.0000130400000000, -0.0000084700000000, -0.0000404700000000 ] - [ 0.0000087000000000, -0.0000002700000000, -0.0000038600000000 ] - [ -0.0000087000000000, -0.0000002700000000, -0.0000038600000000 ] - [ -0.0000431100000000, -0.0000235900000000, 0.0000151000000000 ] - [ 0.0000431100000000, -0.0000235900000000, 0.0000151000000000 ] - [ -0.5805077000000000, -0.1183276500000000, -0.0000183300000000 ] - [ -0.5805442700000000, -0.1183700600000000, -0.0000300000000000 ] - [ -0.5803713000000000, -0.1182017100000000, 0.0000288900000000 ] - [ -0.5804686500000000, -0.1183414800000000, 0.0000481300000000 ] - [ 0.0000000000000000, -0.0699339100000000, -0.0351469700000000 ] - [ 0.0000000000000000, -0.0290853800000000, -0.0174947600000000 ] - [ 0.0000000000000000, -0.0285829700000000, -0.0174896100000000 ] - [ 0.0000000000000000, -0.0285265900000000, -0.0175060800000000 ] - [ 0.0000000000000000, -0.0302330100000000, 0.0171795300000000 ] - [ 0.0000000000000000, -0.0280444900000000, 0.0173247600000000 ] - [ 0.0000000000000000, -0.0285762700000000, 0.0175915700000000 ] - [ 0.0000000000000000, -0.0285745100000000, 0.0175911100000000 ] - [ -0.5903568700000000, 0.1325783500000000, 0.0090436000000000 ] - [ -0.5803334200000000, 0.1185742500000000, 0.0007307900000000 ] - [ -0.5804985800000000, 0.1183503900000000, 0.0000425400000000 ] - [ -0.5805076800000000, 0.1183676900000000, 0.0000165900000000 ] - [ 0.5803334200000000, 0.1185742500000000, 0.0007307900000000 ] - [ 0.5903568700000000, 0.1325783500000000, 0.0090436000000000 ] - [ 0.5805076800000000, 0.1183676900000000, 0.0000165900000000 ] - [ 0.5804985800000000, 0.1183503900000000, 0.0000425400000000 ] - [ -0.0000118200000000, 0.0284802900000000, -0.0175216500000000 ] - [ 0.0000118200000000, 0.0284802900000000, -0.0175216500000000 ] - [ 0.0000357300000000, 0.0284798300000000, -0.0175198800000000 ] - [ -0.0000357300000000, 0.0284798300000000, -0.0175198800000000 ] - [ 0.5805442700000000, -0.1183700600000000, -0.0000300000000000 ] - [ 0.5805077000000000, -0.1183276500000000, -0.0000183300000000 ] - [ 0.5804686500000000, -0.1183414800000000, 0.0000481300000000 ] - [ 0.5803713000000000, -0.1182017100000000, 0.0000288900000000 ] - [ 0.0000084000000000, 0.0285567100000000, 0.0175227000000000 ] - [ -0.0000084000000000, 0.0285567100000000, 0.0175227000000000 ] - [ -0.0002177600000000, 0.0282625900000000, 0.0173842100000000 ] - [ 0.0002177600000000, 0.0282625900000000, 0.0173842100000000 ] - [ -0.5802272100000000, -0.1182576500000000, 0.0001341300000000 ] - [ -0.5805944700000000, -0.1184106000000000, 0.0000585600000000 ] - [ -0.5809035000000000, -0.1184462200000000, 0.0000630200000000 ] - [ -0.5804516900000000, -0.1183558000000000, -0.0000173900000000 ] - [ -0.0000574200000000, -0.0284964800000000, -0.0175574000000000 ] - [ 0.0000574200000000, -0.0284964800000000, -0.0175574000000000 ] - [ -0.0000100200000000, -0.0284916400000000, -0.0174957000000000 ] - [ 0.0000100200000000, -0.0284916400000000, -0.0174957000000000 ] - [ 0.0001034400000000, -0.0284211300000000, 0.0174754100000000 ] - [ -0.0001034400000000, -0.0284211300000000, 0.0174754100000000 ] - [ -0.0000084600000000, -0.0285226300000000, 0.0175652300000000 ] - [ 0.0000084600000000, -0.0285226300000000, 0.0175652300000000 ] - [ -0.5806897100000000, 0.1184623800000000, -0.0000602700000000 ] - [ -0.5806034200000000, 0.1184857200000000, -0.0000113000000000 ] - [ -0.5805181699999999, 0.1183821000000000, 0.0000570900000000 ] - [ -0.5805229900000000, 0.1183721300000000, 0.0000043500000000 ] - [ 0.5806034200000000, 0.1184857200000000, -0.0000113000000000 ] - [ 0.5806897100000000, 0.1184623800000000, -0.0000602700000000 ] - [ 0.5805229900000000, 0.1183721300000000, 0.0000043500000000 ] - [ 0.5805181699999999, 0.1183821000000000, 0.0000570900000000 ] - [ 0.0000000000000000, 0.0283142200000000, -0.0172954700000000 ] - [ 0.0000000000000000, 0.0284998300000000, -0.0174538700000000 ] - [ 0.0000000000000000, 0.0283147500000000, -0.0174072600000000 ] - [ 0.0000000000000000, 0.0284996200000000, -0.0176419100000000 ] - [ 0.5805944700000000, -0.1184106000000000, 0.0000585600000000 ] - [ 0.5802272100000000, -0.1182576500000000, 0.0001341300000000 ] - [ 0.5804516900000000, -0.1183558000000000, -0.0000173900000000 ] - [ 0.5809035000000000, -0.1184462200000000, 0.0000630200000000 ] - [ 0.0000000000000000, 0.0288324300000000, 0.0179297900000000 ] - [ 0.0000000000000000, 0.0285640700000000, 0.0175766700000000 ] - [ 0.0000000000000000, 0.0287099200000000, 0.0177023600000000 ] - [ 0.0000000000000000, 0.0284838500000000, 0.0175711400000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000000000000000, -0.0525053200000000, -0.0419144500000000 ] - [ -0.0000000000000000, -0.0527526000000000, -0.0416608800000000 ] - [ -0.0000000000000000, -0.0528057100000000, -0.0415809000000000 ] - [ -0.0000000000000000, -0.0528280100000000, -0.0415764500000000 ] - [ -0.0000000000000000, -0.0589711900000000, 0.0404368300000000 ] - [ -0.0000000000000000, -0.0528302500000000, 0.0415503000000000 ] - [ -0.0000000000000000, -0.0527869300000000, 0.0416146300000000 ] - [ -0.0000000000000000, -0.0528116800000000, 0.0416337500000000 ] - [ -0.0001037700000000, 0.0525107300000000, 0.0416970100000000 ] - [ 0.0001037700000000, 0.0525107300000000, 0.0416970100000000 ] - [ 0.0000074100000000, 0.0528169000000000, 0.0416580700000000 ] - [ -0.0000074100000000, 0.0528169000000000, 0.0416580700000000 ] - [ -0.0000064800000000, 0.0527545300000000, -0.0415875300000000 ] - [ 0.0000064800000000, 0.0527545300000000, -0.0415875300000000 ] - [ 0.0001916100000000, 0.0527664600000000, -0.0417560600000000 ] - [ -0.0001916100000000, 0.0527664600000000, -0.0417560600000000 ] - [ -0.0000000000000000, 0.0303367300000000, 0.0000569400000000 ] - [ -0.0000000000000000, 0.0305228000000000, 0.0000271600000000 ] - [ -0.0000000000000000, 0.0303971800000000, -0.0005087700000000 ] - [ -0.0000000000000000, 0.0304809000000000, -0.0000418300000000 ] - [ -0.0011647500000000, -0.0311480900000000, 0.0005512900000000 ] - [ 0.0011647500000000, -0.0311480900000000, 0.0005512900000000 ] - [ -0.0000058700000000, -0.0305477100000000, 0.0000121000000000 ] - [ 0.0000058700000000, -0.0305477100000000, 0.0000121000000000 ] - [ -0.0001434500000000, -0.0527129600000000, -0.0414701400000000 ] - [ 0.0001434500000000, -0.0527129600000000, -0.0414701400000000 ] - [ 0.0000347800000000, -0.0527868100000000, -0.0415537300000000 ] - [ -0.0000347800000000, -0.0527868100000000, -0.0415537300000000 ] - [ -0.0001240600000000, -0.0526435600000000, 0.0413337700000000 ] - [ 0.0001240600000000, -0.0526435600000000, 0.0413337700000000 ] - [ -0.0000516800000000, -0.0528094800000000, 0.0416707000000000 ] - [ 0.0000516800000000, -0.0528094800000000, 0.0416707000000000 ] - [ -0.0000000000000000, 0.0528441500000000, 0.0415799800000000 ] - [ -0.0000000000000000, 0.0528461900000000, 0.0415910900000000 ] - [ -0.0000000000000000, 0.0527663400000000, 0.0416372700000000 ] - [ -0.0000000000000000, 0.0527818400000000, 0.0416254400000000 ] - [ -0.0000000000000000, 0.0528775400000000, -0.0415837700000000 ] - [ -0.0000000000000000, 0.0528254300000000, -0.0415901700000000 ] - [ -0.0000000000000000, 0.0529137900000000, -0.0415990900000000 ] - [ -0.0000000000000000, 0.0528190800000000, -0.0416563300000000 ] - [ -0.0000425000000000, 0.0306002300000000, 0.0000039300000000 ] - [ 0.0000425000000000, 0.0306002300000000, 0.0000039300000000 ] - [ 0.0000311600000000, 0.0305170200000000, -0.0000228400000000 ] - [ -0.0000311600000000, 0.0305170200000000, -0.0000228400000000 ] - [ -0.0000000000000000, -0.0302200900000000, -0.0001298500000000 ] - [ -0.0000000000000000, -0.0304403600000000, -0.0000347500000000 ] - [ -0.0000000000000000, -0.0305039000000000, 0.0000835800000000 ] - [ -0.0000000000000000, -0.0305020900000000, 0.0000461100000000 ] - [ -0.0000000000000000, -0.0000931500000000, 0.0004992300000000 ] - [ -0.0000000000000000, 0.0000334200000000, 0.0001310700000000 ] - [ -0.0000000000000000, 0.0000339400000000, 0.0000960100000000 ] - [ -0.0000000000000000, 0.0000034400000000, 0.0000182400000000 ] - [ -0.0000000000000000, -0.0001092500000000, 0.0001139000000000 ] - [ -0.0000000000000000, -0.0000371400000000, 0.0000513200000000 ] - [ -0.0000000000000000, -0.0068931600000000, 0.0030928200000000 ] - [ -0.0000000000000000, -0.0000206700000000, -0.0000742400000000 ] - [ -0.0000066300000000, -0.0000037200000000, -0.0000136800000000 ] - [ 0.0000066300000000, -0.0000037200000000, -0.0000136800000000 ] - [ -0.0000127000000000, 0.0000084000000000, 0.0000401500000000 ] - [ 0.0000127000000000, 0.0000084000000000, 0.0000401500000000 ] - [ -0.0000088900000000, -0.0000000400000000, 0.0000040000000000 ] - [ 0.0000088900000000, -0.0000000400000000, 0.0000040000000000 ] - [ 0.0000426300000000, 0.0000233600000000, -0.0000152800000000 ] - [ -0.0000426300000000, 0.0000233600000000, -0.0000152800000000 ] - [ -0.5805493100000000, -0.1184188100000000, 0.0000198000000000 ] - [ -0.5805126200000000, -0.1183757300000000, 0.0000305600000000 ] - [ -0.5806829999999999, -0.1185409600000000, -0.0000293400000000 ] - [ -0.5805867400000000, -0.1184034600000000, -0.0000491000000000 ] - [ -0.0000000000000000, 0.0133580300000000, 0.0003422000000000 ] - [ -0.0000000000000000, -0.0279763400000000, -0.0175942500000000 ] - [ -0.0000000000000000, -0.0284816900000000, -0.0176009100000000 ] - [ -0.0000000000000000, -0.0285375200000000, -0.0175839500000000 ] - [ -0.0000000000000000, -0.0268042600000000, 0.0180191300000000 ] - [ -0.0000000000000000, -0.0290202300000000, 0.0177685400000000 ] - [ -0.0000000000000000, -0.0284882300000000, 0.0174986600000000 ] - [ -0.0000000000000000, -0.0284900000000000, 0.0174989800000000 ] - [ -0.5704532000000000, 0.1039122100000000, -0.0092940500000000 ] - [ -0.5807138800000000, 0.1181735500000000, -0.0007333000000000 ] - [ -0.5805574700000000, 0.1183952100000000, -0.0000426900000000 ] - [ -0.5805495100000000, 0.1183779400000000, -0.0000166700000000 ] - [ 0.5807138800000000, 0.1181735500000000, -0.0007333000000000 ] - [ 0.5704532000000000, 0.1039122100000000, -0.0092940500000000 ] - [ 0.5805495100000000, 0.1183779400000000, -0.0000166700000000 ] - [ 0.5805574700000000, 0.1183952100000000, -0.0000426900000000 ] - [ 0.0000116800000000, 0.0285848900000000, -0.0175688700000000 ] - [ -0.0000116800000000, 0.0285848900000000, -0.0175688700000000 ] - [ -0.0000351300000000, 0.0285840400000000, -0.0175711000000000 ] - [ 0.0000351300000000, 0.0285840400000000, -0.0175711000000000 ] - [ 0.5805126200000000, -0.1183757300000000, 0.0000305600000000 ] - [ 0.5805493100000000, -0.1184188100000000, 0.0000198000000000 ] - [ 0.5805867400000000, -0.1184034600000000, -0.0000491000000000 ] - [ 0.5806829999999999, -0.1185409600000000, -0.0000293400000000 ] - [ -0.0000085000000000, 0.0285080900000000, 0.0175682200000000 ] - [ 0.0000085000000000, 0.0285080900000000, 0.0175682200000000 ] - [ 0.0002153600000000, 0.0287978300000000, 0.0177027100000000 ] - [ -0.0002153600000000, 0.0287978300000000, 0.0177027100000000 ] - [ -0.5808279600000000, -0.1184868900000000, -0.0001326000000000 ] - [ -0.5804611300000000, -0.1183348300000000, -0.0000576600000000 ] - [ -0.5801520700000000, -0.1182969300000000, -0.0000667200000000 ] - [ -0.5806037500000000, -0.1183902600000000, 0.0000166800000000 ] - [ 0.0000575900000000, -0.0285676400000000, -0.0175335200000000 ] - [ -0.0000575900000000, -0.0285676400000000, -0.0175335200000000 ] - [ 0.0000097600000000, -0.0285734200000000, -0.0175950900000000 ] - [ -0.0000097600000000, -0.0285734200000000, -0.0175950900000000 ] - [ -0.0001027700000000, -0.0286433300000000, 0.0176158000000000 ] - [ 0.0001027700000000, -0.0286433300000000, 0.0176158000000000 ] - [ 0.0000086600000000, -0.0285424800000000, 0.0175254900000000 ] - [ -0.0000086600000000, -0.0285424800000000, 0.0175254900000000 ] - [ -0.5803680000000000, 0.1182839600000000, 0.0000609900000000 ] - [ -0.5804533700000000, 0.1182601400000000, 0.0000122100000000 ] - [ -0.5805388100000000, 0.1183643800000000, -0.0000570400000000 ] - [ -0.5805337699999999, 0.1183740000000000, -0.0000046300000000 ] - [ 0.5804533700000000, 0.1182601400000000, 0.0000122100000000 ] - [ 0.5803680000000000, 0.1182839600000000, 0.0000609900000000 ] - [ 0.5805337699999999, 0.1183740000000000, -0.0000046300000000 ] - [ 0.5805388100000000, 0.1183643800000000, -0.0000570400000000 ] - [ -0.0000000000000000, 0.0287507400000000, -0.0177936900000000 ] - [ -0.0000000000000000, 0.0285645700000000, -0.0176360900000000 ] - [ -0.0000000000000000, 0.0287513800000000, -0.0176866400000000 ] - [ -0.0000000000000000, 0.0285645500000000, -0.0174488300000000 ] - [ 0.5804611300000000, -0.1183348300000000, -0.0000576600000000 ] - [ 0.5808279600000000, -0.1184868900000000, -0.0001326000000000 ] - [ 0.5806037500000000, -0.1183902600000000, 0.0000166800000000 ] - [ 0.5801520700000000, -0.1182969300000000, -0.0000667200000000 ] - [ -0.0000000000000000, 0.0282316900000000, 0.0171590900000000 ] - [ -0.0000000000000000, 0.0284996600000000, 0.0175143600000000 ] - [ -0.0000000000000000, 0.0283516600000000, 0.0173868600000000 ] - [ -0.0000000000000000, 0.0285811900000000, 0.0175185800000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000000000000000, -0.0525944200000000, -0.0415007400000000 ] - [ -0.0000000000000000, -0.0528129600000000, -0.0415740900000000 ] - [ -0.0000000000000000, -0.0528392000000000, -0.0416916200000000 ] - [ -0.0000000000000000, -0.0527749000000000, -0.0416519400000000 ] - [ -0.0000000000000000, -0.0512449000000000, 0.0415084900000000 ] - [ -0.0000000000000000, -0.0527415700000000, 0.0416767100000000 ] - [ -0.0000000000000000, -0.0528191900000000, 0.0415724400000000 ] - [ -0.0000000000000000, -0.0528097900000000, 0.0415878100000000 ] - [ 0.0003362300000000, 0.0530057200000000, 0.0416770400000000 ] - [ -0.0003362300000000, 0.0530057200000000, 0.0416770400000000 ] - [ -0.0000424700000000, 0.0528186100000000, 0.0415075500000000 ] - [ 0.0000424700000000, 0.0528186100000000, 0.0415075500000000 ] - [ 0.0000173200000000, 0.0528467300000000, -0.0416862500000000 ] - [ -0.0000173200000000, 0.0528467300000000, -0.0416862500000000 ] - [ 0.0015266200000000, 0.0523379900000000, -0.0404209300000000 ] - [ -0.0015266200000000, 0.0523379900000000, -0.0404209300000000 ] - [ -0.0000000000000000, 0.0308452700000000, -0.0003498000000000 ] - [ -0.0000000000000000, 0.0305588400000000, -0.0000186600000000 ] - [ -0.0000000000000000, 0.0308906700000000, 0.0018235600000000 ] - [ -0.0000000000000000, 0.0305174600000000, 0.0000188400000000 ] - [ -0.0008202900000000, -0.0306227200000000, 0.0002553000000000 ] - [ 0.0008202900000000, -0.0306227200000000, 0.0002553000000000 ] - [ 0.0000012000000000, -0.0305106000000000, -0.0000184200000000 ] - [ -0.0000012000000000, -0.0305106000000000, -0.0000184200000000 ] - [ 0.0001479800000000, -0.0531382800000000, -0.0416047000000000 ] - [ -0.0001479800000000, -0.0531382800000000, -0.0416047000000000 ] - [ -0.0000268100000000, -0.0528216200000000, -0.0416599000000000 ] - [ 0.0000268100000000, -0.0528216200000000, -0.0416599000000000 ] - [ -0.0000255200000000, -0.0529069600000000, 0.0417232700000000 ] - [ 0.0000255200000000, -0.0529069600000000, 0.0417232700000000 ] - [ 0.0000580200000000, -0.0527943700000000, 0.0415289200000000 ] - [ -0.0000580200000000, -0.0527943700000000, 0.0415289200000000 ] - [ -0.0000000000000000, 0.0527578000000000, 0.0416480300000000 ] - [ -0.0000000000000000, 0.0527834400000000, 0.0416640800000000 ] - [ -0.0000000000000000, 0.0527993100000000, 0.0415895600000000 ] - [ -0.0000000000000000, 0.0528358700000000, 0.0415736100000000 ] - [ -0.0000000000000000, 0.0527109700000000, -0.0416685500000000 ] - [ -0.0000000000000000, 0.0527936400000000, -0.0416391500000000 ] - [ -0.0000000000000000, 0.0527641300000000, -0.0415873300000000 ] - [ -0.0000000000000000, 0.0527969500000000, -0.0415878200000000 ] - [ 0.0001044000000000, 0.0304357600000000, 0.0000308600000000 ] - [ -0.0001044000000000, 0.0304357600000000, 0.0000308600000000 ] - [ -0.0000183200000000, 0.0305244900000000, 0.0000071300000000 ] - [ 0.0000183200000000, 0.0305244900000000, 0.0000071300000000 ] - [ -0.0000000000000000, -0.0305252500000000, 0.0000833000000000 ] - [ -0.0000000000000000, -0.0305879500000000, 0.0000477300000000 ] - [ -0.0000000000000000, -0.0305458800000000, -0.0001298100000000 ] - [ -0.0000000000000000, -0.0305422800000000, -0.0000560700000000 ] - [ -0.0000000000000000, -0.0007687800000000, -0.0002820900000000 ] - [ -0.0000000000000000, -0.0000408500000000, -0.0000194500000000 ] - [ -0.0000000000000000, -0.0000708200000000, -0.0000590500000000 ] - [ -0.0000000000000000, -0.0000366500000000, -0.0000296100000000 ] - [ -0.0000000000000000, 0.0000991600000000, -0.0001914400000000 ] - [ -0.0000000000000000, 0.0000127500000000, -0.0000474400000000 ] - [ -0.0000000000000000, -0.0029498800000000, 0.0012820700000000 ] - [ -0.0000000000000000, -0.0000707900000000, 0.0001055700000000 ] - [ -0.0000076600000000, 0.0000102500000000, 0.0000321500000000 ] - [ 0.0000076600000000, 0.0000102500000000, 0.0000321500000000 ] - [ 0.0000034500000000, -0.0000251800000000, -0.0000434600000000 ] - [ -0.0000034500000000, -0.0000251800000000, -0.0000434600000000 ] - [ 0.0000056200000000, 0.0000046800000000, -0.0000211900000000 ] - [ -0.0000056200000000, 0.0000046800000000, -0.0000211900000000 ] - [ -0.0000217100000000, -0.0000195200000000, 0.0000150700000000 ] - [ 0.0000217100000000, -0.0000195200000000, 0.0000150700000000 ] - [ -0.5805781300000000, -0.1183752900000000, -0.0000173100000000 ] - [ -0.5805854300000000, -0.1184186300000000, 0.0000016600000000 ] - [ -0.5803514000000000, -0.1182069300000000, 0.0000320700000000 ] - [ -0.5805472200000000, -0.1183600300000000, 0.0000413600000000 ] - [ -0.0000000000000000, -0.0460979200000000, -0.0744033400000000 ] - [ -0.0000000000000000, -0.0284810200000000, -0.0183996800000000 ] - [ -0.0000000000000000, -0.0284762800000000, -0.0174526600000000 ] - [ -0.0000000000000000, -0.0284932100000000, -0.0175343300000000 ] - [ -0.0000000000000000, -0.0281289000000000, 0.0540992000000000 ] - [ -0.0000000000000000, -0.0283096500000000, 0.0178500100000000 ] - [ -0.0000000000000000, -0.0285785400000000, 0.0176167200000000 ] - [ -0.0000000000000000, -0.0285782200000000, 0.0176271900000000 ] - [ -0.5890845900000000, 0.1276995600000000, 0.0070991900000000 ] - [ -0.5800280500000000, 0.1187813800000000, -0.0001282800000000 ] - [ -0.5805125600000000, 0.1183403200000000, 0.0000698400000000 ] - [ -0.5804971700000000, 0.1183609600000000, 0.0000315600000000 ] - [ 0.5800280500000000, 0.1187813800000000, -0.0001282800000000 ] - [ 0.5890845900000000, 0.1276995600000000, 0.0070991900000000 ] - [ 0.5804971700000000, 0.1183609600000000, 0.0000315600000000 ] - [ 0.5805125600000000, 0.1183403200000000, 0.0000698400000000 ] - [ -0.0000276400000000, 0.0285066700000000, -0.0175206700000000 ] - [ 0.0000276400000000, 0.0285066700000000, -0.0175206700000000 ] - [ 0.0000147200000000, 0.0285095100000000, -0.0175220700000000 ] - [ -0.0000147200000000, 0.0285095100000000, -0.0175220700000000 ] - [ 0.5805854300000000, -0.1184186300000000, 0.0000016600000000 ] - [ 0.5805781300000000, -0.1183752900000000, -0.0000173100000000 ] - [ 0.5805472200000000, -0.1183600300000000, 0.0000413600000000 ] - [ 0.5803514000000000, -0.1182069300000000, 0.0000320700000000 ] - [ -0.0000070400000000, 0.0285098900000000, 0.0174942600000000 ] - [ 0.0000070400000000, 0.0285098900000000, 0.0174942600000000 ] - [ -0.0002152200000000, 0.0283722300000000, 0.0174430100000000 ] - [ 0.0002152200000000, 0.0283722300000000, 0.0174430100000000 ] - [ -0.5801241700000001, -0.1180770400000000, 0.0003076000000000 ] - [ -0.5807294100000000, -0.1184038400000000, -0.0000526500000000 ] - [ -0.5806633000000000, -0.1184352400000000, 0.0000826500000000 ] - [ -0.5804606400000000, -0.1183754400000000, 0.0000244100000000 ] - [ -0.0000066800000000, -0.0285438200000000, -0.0175712300000000 ] - [ 0.0000066800000000, -0.0285438200000000, -0.0175712300000000 ] - [ 0.0000042400000000, -0.0284832200000000, -0.0174914100000000 ] - [ -0.0000042400000000, -0.0284832200000000, -0.0174914100000000 ] - [ 0.0000277800000000, -0.0284612500000000, 0.0175118600000000 ] - [ -0.0000277800000000, -0.0284612500000000, 0.0175118600000000 ] - [ 0.0000140200000000, -0.0285531200000000, 0.0175799200000000 ] - [ -0.0000140200000000, -0.0285531200000000, 0.0175799200000000 ] - [ -0.5804662700000000, 0.1184086300000000, -0.0000438800000000 ] - [ -0.5805152200000000, 0.1184295300000000, -0.0000365700000000 ] - [ -0.5805626699999999, 0.1183977800000000, 0.0000681400000000 ] - [ -0.5805292399999999, 0.1183734600000000, 0.0000196800000000 ] - [ 0.5805152200000000, 0.1184295300000000, -0.0000365700000000 ] - [ 0.5804662700000000, 0.1184086300000000, -0.0000438800000000 ] - [ 0.5805292399999999, 0.1183734600000000, 0.0000196800000000 ] - [ 0.5805626699999999, 0.1183977800000000, 0.0000681400000000 ] - [ -0.0000000000000000, 0.0283923400000000, -0.0173109400000000 ] - [ -0.0000000000000000, 0.0286280000000000, -0.0175169700000000 ] - [ -0.0000000000000000, 0.0282825100000000, -0.0173104100000000 ] - [ -0.0000000000000000, 0.0284411400000000, -0.0175184000000000 ] - [ 0.5807294100000000, -0.1184038400000000, -0.0000526500000000 ] - [ 0.5801241700000001, -0.1180770400000000, 0.0003076000000000 ] - [ 0.5804606400000000, -0.1183754400000000, 0.0000244100000000 ] - [ 0.5806633000000000, -0.1184352400000000, 0.0000826500000000 ] - [ -0.0000000000000000, 0.0289157300000000, 0.0178929800000000 ] - [ -0.0000000000000000, 0.0285628400000000, 0.0175998000000000 ] - [ -0.0000000000000000, 0.0286902600000000, 0.0175914000000000 ] - [ -0.0000000000000000, 0.0285586400000000, 0.0175811300000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000000000000000, -0.0530169200000000, -0.0417368700000000 ] - [ -0.0000000000000000, -0.0527976600000000, -0.0416588000000000 ] - [ -0.0000000000000000, -0.0527726600000000, -0.0415413600000000 ] - [ -0.0000000000000000, -0.0528355200000000, -0.0415802800000000 ] - [ -0.0000000000000000, -0.0543670500000000, 0.0417213900000000 ] - [ -0.0000000000000000, -0.0528699700000000, 0.0415561800000000 ] - [ -0.0000000000000000, -0.0527929600000000, 0.0416602200000000 ] - [ -0.0000000000000000, -0.0528015600000000, 0.0416444000000000 ] - [ -0.0003406600000000, 0.0526045100000000, 0.0415541100000000 ] - [ 0.0003406600000000, 0.0526045100000000, 0.0415541100000000 ] - [ 0.0000420500000000, 0.0527928000000000, 0.0417230600000000 ] - [ -0.0000420500000000, 0.0527928000000000, 0.0417230600000000 ] - [ -0.0000177000000000, 0.0527648000000000, -0.0415454800000000 ] - [ 0.0000177000000000, 0.0527648000000000, -0.0415454800000000 ] - [ -0.0015085300000000, 0.0532700700000000, -0.0428059600000000 ] - [ 0.0015085300000000, 0.0532700700000000, -0.0428059600000000 ] - [ -0.0000000000000000, 0.0302092500000000, 0.0003521400000000 ] - [ -0.0000000000000000, 0.0304991800000000, 0.0000195300000000 ] - [ -0.0000000000000000, 0.0301875700000000, -0.0017696200000000 ] - [ -0.0000000000000000, 0.0305402500000000, -0.0000203400000000 ] - [ 0.0008260800000000, -0.0304351400000000, -0.0002491400000000 ] - [ -0.0008260800000000, -0.0304351400000000, -0.0002491400000000 ] - [ -0.0000014200000000, -0.0305483500000000, 0.0000181700000000 ] - [ 0.0000014200000000, -0.0305483500000000, 0.0000181700000000 ] - [ -0.0001472600000000, -0.0524733900000000, -0.0416301500000000 ] - [ 0.0001472600000000, -0.0524733900000000, -0.0416301500000000 ] - [ 0.0000267500000000, -0.0527898900000000, -0.0415720900000000 ] - [ -0.0000267500000000, -0.0527898900000000, -0.0415720900000000 ] - [ 0.0000244800000000, -0.0527025000000000, 0.0415083800000000 ] - [ -0.0000244800000000, -0.0527025000000000, 0.0415083800000000 ] - [ -0.0000585300000000, -0.0528176300000000, 0.0417030700000000 ] - [ 0.0000585300000000, -0.0528176300000000, 0.0417030700000000 ] - [ -0.0000000000000000, 0.0528542000000000, 0.0415829200000000 ] - [ -0.0000000000000000, 0.0528275600000000, 0.0415683900000000 ] - [ -0.0000000000000000, 0.0528110400000000, 0.0416418900000000 ] - [ -0.0000000000000000, 0.0527743400000000, 0.0416578100000000 ] - [ -0.0000000000000000, 0.0528999600000000, -0.0415637900000000 ] - [ -0.0000000000000000, 0.0528172800000000, -0.0415929900000000 ] - [ -0.0000000000000000, 0.0528459600000000, -0.0416456200000000 ] - [ -0.0000000000000000, 0.0528132900000000, -0.0416447000000000 ] - [ -0.0001045900000000, 0.0306221000000000, -0.0000305600000000 ] - [ 0.0001045900000000, 0.0306221000000000, -0.0000305600000000 ] - [ 0.0000189800000000, 0.0305324600000000, -0.0000082700000000 ] - [ -0.0000189800000000, 0.0305324600000000, -0.0000082700000000 ] - [ -0.0000000000000000, -0.0305341600000000, -0.0000845400000000 ] - [ -0.0000000000000000, -0.0304703300000000, -0.0000487800000000 ] - [ -0.0000000000000000, -0.0305136000000000, 0.0001300100000000 ] - [ -0.0000000000000000, -0.0305173500000000, 0.0000559600000000 ] - [ -0.0000000000000000, 0.0007732300000000, 0.0002752700000000 ] - [ -0.0000000000000000, 0.0000406000000000, 0.0000186900000000 ] - [ -0.0000000000000000, 0.0000707100000000, 0.0000602700000000 ] - [ -0.0000000000000000, 0.0000362300000000, 0.0000299400000000 ] - [ -0.0000000000000000, -0.0000998100000000, 0.0001907100000000 ] - [ -0.0000000000000000, -0.0000129900000000, 0.0000468300000000 ] - [ -0.0000000000000000, 0.0029306900000000, -0.0012885200000000 ] - [ -0.0000000000000000, 0.0000707400000000, -0.0001060500000000 ] - [ 0.0000078500000000, -0.0000100800000000, -0.0000328300000000 ] - [ -0.0000078500000000, -0.0000100800000000, -0.0000328300000000 ] - [ -0.0000031600000000, 0.0000248900000000, 0.0000428000000000 ] - [ 0.0000031600000000, 0.0000248900000000, 0.0000428000000000 ] - [ -0.0000055200000000, -0.0000046900000000, 0.0000207900000000 ] - [ 0.0000055200000000, -0.0000046900000000, 0.0000207900000000 ] - [ 0.0000216700000000, 0.0000189500000000, -0.0000147700000000 ] - [ -0.0000216700000000, 0.0000189500000000, -0.0000147700000000 ] - [ -0.5804788200000000, -0.1183700300000000, 0.0000196700000000 ] - [ -0.5804724999999999, -0.1183272900000000, -0.0000000200000000 ] - [ -0.5807032700000000, -0.1185356400000000, -0.0000329200000000 ] - [ -0.5805103100000000, -0.1183855800000000, -0.0000430400000000 ] - [ -0.0000000000000000, -0.0105990400000000, 0.0406729600000000 ] - [ -0.0000000000000000, -0.0285780900000000, -0.0166855800000000 ] - [ -0.0000000000000000, -0.0285865600000000, -0.0176367600000000 ] - [ -0.0000000000000000, -0.0285698800000000, -0.0175547700000000 ] - [ -0.0000000000000000, -0.0289671200000000, -0.0203029200000000 ] - [ -0.0000000000000000, -0.0287516300000000, 0.0172372900000000 ] - [ -0.0000000000000000, -0.0284844100000000, 0.0174711200000000 ] - [ -0.0000000000000000, -0.0284847900000000, 0.0174616700000000 ] - [ -0.5718432700000000, 0.1088867700000000, -0.0071409000000000 ] - [ -0.5810268500000000, 0.1179610900000000, 0.0001295300000000 ] - [ -0.5805451200000000, 0.1184052500000000, -0.0000699800000000 ] - [ -0.5805604900000000, 0.1183850600000000, -0.0000315000000000 ] - [ 0.5810268500000000, 0.1179610900000000, 0.0001295300000000 ] - [ 0.5718432700000000, 0.1088867700000000, -0.0071409000000000 ] - [ 0.5805604900000000, 0.1183850600000000, -0.0000315000000000 ] - [ 0.5805451200000000, 0.1184052500000000, -0.0000699800000000 ] - [ 0.0000278600000000, 0.0285580500000000, -0.0175686400000000 ] - [ -0.0000278600000000, 0.0285580500000000, -0.0175686400000000 ] - [ -0.0000151100000000, 0.0285542400000000, -0.0175693600000000 ] - [ 0.0000151100000000, 0.0285542400000000, -0.0175693600000000 ] - [ 0.5804724999999999, -0.1183272900000000, -0.0000000200000000 ] - [ 0.5804788200000000, -0.1183700300000000, 0.0000196700000000 ] - [ 0.5805103100000000, -0.1183855800000000, -0.0000430400000000 ] - [ 0.5807032700000000, -0.1185356400000000, -0.0000329200000000 ] - [ 0.0000066800000000, 0.0285545900000000, 0.0175987700000000 ] - [ -0.0000066800000000, 0.0285545900000000, 0.0175987700000000 ] - [ 0.0002122900000000, 0.0286891900000000, 0.0176419600000000 ] - [ -0.0002122900000000, 0.0286891900000000, 0.0176419600000000 ] - [ -0.5809324600000000, -0.1186697400000000, -0.0003054900000000 ] - [ -0.5803267800000000, -0.1183413700000000, 0.0000538000000000 ] - [ -0.5803907300000000, -0.1183080500000000, -0.0000877400000000 ] - [ -0.5805952500000000, -0.1183703700000000, -0.0000269700000000 ] - [ 0.0000060400000000, -0.0285189200000000, -0.0175182600000000 ] - [ -0.0000060400000000, -0.0285189200000000, -0.0175182600000000 ] - [ -0.0000041600000000, -0.0285816500000000, -0.0175990700000000 ] - [ 0.0000041600000000, -0.0285816500000000, -0.0175990700000000 ] - [ -0.0000269200000000, -0.0286011700000000, 0.0175760200000000 ] - [ 0.0000269200000000, -0.0286011700000000, 0.0175760200000000 ] - [ -0.0000142000000000, -0.0285120600000000, 0.0175103900000000 ] - [ 0.0000142000000000, -0.0285120600000000, 0.0175103900000000 ] - [ -0.5805922200000000, 0.1183376300000000, 0.0000433100000000 ] - [ -0.5805436700000000, 0.1183156800000000, 0.0000360200000000 ] - [ -0.5804956600000000, 0.1183494000000000, -0.0000677700000000 ] - [ -0.5805287099999999, 0.1183737400000000, -0.0000188900000000 ] - [ 0.5805436700000000, 0.1183156800000000, 0.0000360200000000 ] - [ 0.5805922200000000, 0.1183376300000000, 0.0000433100000000 ] - [ 0.5805287099999999, 0.1183737400000000, -0.0000188900000000 ] - [ 0.5804956600000000, 0.1183494000000000, -0.0000677700000000 ] - [ -0.0000000000000000, 0.0286710800000000, -0.0177780000000000 ] - [ -0.0000000000000000, 0.0284341300000000, -0.0175702300000000 ] - [ -0.0000000000000000, 0.0287789200000000, -0.0177779500000000 ] - [ -0.0000000000000000, 0.0286214000000000, -0.0175724400000000 ] - [ 0.5803267800000000, -0.1183413700000000, 0.0000538000000000 ] - [ 0.5809324600000000, -0.1186697400000000, -0.0003054900000000 ] - [ 0.5805952500000000, -0.1183703700000000, -0.0000269700000000 ] - [ 0.5803907300000000, -0.1183080500000000, -0.0000877400000000 ] - [ -0.0000000000000000, 0.0281438600000000, 0.0171941400000000 ] - [ -0.0000000000000000, 0.0284993600000000, 0.0174900800000000 ] - [ -0.0000000000000000, 0.0283732500000000, 0.0174959600000000 ] - [ -0.0000000000000000, 0.0285045700000000, 0.0175050600000000 ]