# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ad47601-ab8d-423a-9ac9-bc41dbfc0c8b/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 K2ZnCl4 / Pnma (62) / materials id 653454](https://mdr.nims.go.jp/datasets/1406aeba-793b-4c69-97ff-78b4c1d3f8f6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.891293320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.077266600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.625308210000000 ] # c points: - symbol: K # 1 coordinates: [ 0.617705100000000, 0.750000000000000, 0.935030920000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.019960750000000, 0.250000000000000, 0.821423560000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.882294900000000, 0.250000000000000, 0.435030920000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.382294900000000, 0.250000000000000, 0.064969080000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.117705100000000, 0.750000000000000, 0.564969080000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.980039250000000, 0.750000000000000, 0.178576440000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.519960750000000, 0.250000000000000, 0.678576440000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.480039250000000, 0.750000000000000, 0.321423560000000 ] mass: 39.098300 - symbol: Zn # 9 coordinates: [ 0.218569080000000, 0.750000000000000, 0.927043010000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.718569080000000, 0.750000000000000, 0.572956990000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.781430920000000, 0.250000000000000, 0.072956990000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.281430920000000, 0.250000000000000, 0.427043010000000 ] mass: 65.380000 - symbol: Cl # 13 coordinates: [ 0.676557050000000, 0.505452830000000, 0.149813940000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.323442950000000, 0.494547170000000, 0.850186060000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.311950140000000, 0.750000000000000, 0.094647640000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.323442950000000, 0.005452830000000, 0.850186060000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.531672420000000, 0.250000000000000, 0.421824460000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.676557050000000, 0.994547170000000, 0.149813940000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.468327580000000, 0.750000000000000, 0.578175540000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.823442950000000, 0.005452830000000, 0.649813940000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.176557050000000, 0.994547170000000, 0.350186060000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.188049860000000, 0.250000000000000, 0.594647640000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.688049860000000, 0.250000000000000, 0.905352360000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.031672420000000, 0.250000000000000, 0.078175540000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.823442950000000, 0.494547170000000, 0.649813940000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.811950140000000, 0.750000000000000, 0.405352360000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.968327580000000, 0.750000000000000, 0.921824460000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.176557050000000, 0.505452830000000, 0.350186060000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.112469577148086, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.141297489061667, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.079205987162194 ] # c*unit_cell: lattice: - [ 8.891293320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.077266600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.625308210000000 ] # c points: - symbol: K # 1 coordinates: [ 0.617705100000000, 0.750000000000000, 0.935030920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.019960750000000, 0.250000000000000, 0.821423560000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.882294900000000, 0.250000000000000, 0.435030920000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.382294900000000, 0.250000000000000, 0.064969080000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.117705100000000, 0.750000000000000, 0.564969080000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.980039250000000, 0.750000000000000, 0.178576440000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.519960750000000, 0.250000000000000, 0.678576440000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.480039250000000, 0.750000000000000, 0.321423560000000 ] mass: 39.098300 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.218569080000000, 0.750000000000000, 0.927043010000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.718569080000000, 0.750000000000000, 0.572956990000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.781430920000000, 0.250000000000000, 0.072956990000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.281430920000000, 0.250000000000000, 0.427043010000000 ] mass: 65.380000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.676557050000000, 0.505452830000000, 0.149813940000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.323442950000000, 0.494547170000000, 0.850186060000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.311950140000000, 0.750000000000000, 0.094647640000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.323442950000000, 0.005452830000000, 0.850186060000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.531672420000000, 0.250000000000000, 0.421824460000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.676557050000000, 0.994547170000000, 0.149813940000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.468327580000000, 0.750000000000000, 0.578175540000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.823442950000000, 0.005452830000000, 0.649813940000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.176557050000000, 0.994547170000000, 0.350186060000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.188049860000000, 0.250000000000000, 0.594647640000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.688049860000000, 0.250000000000000, 0.905352360000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.031672420000000, 0.250000000000000, 0.078175540000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.823442950000000, 0.494547170000000, 0.649813940000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.811950140000000, 0.750000000000000, 0.405352360000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.968327580000000, 0.750000000000000, 0.921824460000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.176557050000000, 0.505452830000000, 0.350186060000000 ] mass: 35.453000 reduced_to: 28supercell: lattice: - [ 17.782586640000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.154533199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.625308210000000 ] # c points: - symbol: K # 1 coordinates: [ 0.308852550000000, 0.375000000000000, 0.935030920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.808852550000000, 0.375000000000000, 0.935030920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.308852550000000, 0.875000000000000, 0.935030920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.808852550000000, 0.875000000000000, 0.935030920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.009980375000000, 0.125000000000000, 0.821423560000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.509980375000000, 0.125000000000000, 0.821423560000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.009980375000000, 0.625000000000000, 0.821423560000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.509980375000000, 0.625000000000000, 0.821423560000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.441147450000000, 0.125000000000000, 0.435030920000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.941147450000000, 0.125000000000000, 0.435030920000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.441147450000000, 0.625000000000000, 0.435030920000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.941147450000000, 0.625000000000000, 0.435030920000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.191147450000000, 0.125000000000000, 0.064969080000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.691147450000000, 0.125000000000000, 0.064969080000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.191147450000000, 0.625000000000000, 0.064969080000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.691147450000000, 0.625000000000000, 0.064969080000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.058852550000000, 0.375000000000000, 0.564969080000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.558852550000000, 0.375000000000000, 0.564969080000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.058852550000000, 0.875000000000000, 0.564969080000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.558852550000000, 0.875000000000000, 0.564969080000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.490019625000000, 0.375000000000000, 0.178576440000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.990019625000000, 0.375000000000000, 0.178576440000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.490019625000000, 0.875000000000000, 0.178576440000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.990019625000000, 0.875000000000000, 0.178576440000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.259980375000000, 0.125000000000000, 0.678576440000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.759980375000000, 0.125000000000000, 0.678576440000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.259980375000000, 0.625000000000000, 0.678576440000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.759980375000000, 0.625000000000000, 0.678576440000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.240019625000000, 0.375000000000000, 0.321423560000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.740019625000000, 0.375000000000000, 0.321423560000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.240019625000000, 0.875000000000000, 0.321423560000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.740019625000000, 0.875000000000000, 0.321423560000000 ] mass: 39.098300 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.109284540000000, 0.375000000000000, 0.927043010000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.609284540000000, 0.375000000000000, 0.927043010000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.109284540000000, 0.875000000000000, 0.927043010000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.609284540000000, 0.875000000000000, 0.927043010000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.359284540000000, 0.375000000000000, 0.572956990000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.859284540000000, 0.375000000000000, 0.572956990000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.359284540000000, 0.875000000000000, 0.572956990000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.859284540000000, 0.875000000000000, 0.572956990000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.390715460000000, 0.125000000000000, 0.072956990000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.890715460000000, 0.125000000000000, 0.072956990000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.390715460000000, 0.625000000000000, 0.072956990000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.890715460000000, 0.625000000000000, 0.072956990000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.140715460000000, 0.125000000000000, 0.427043010000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.640715460000000, 0.125000000000000, 0.427043010000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 47 coordinates: [ 0.140715460000000, 0.625000000000000, 0.427043010000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 48 coordinates: [ 0.640715460000000, 0.625000000000000, 0.427043010000000 ] mass: 65.380000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.338278525000000, 0.252726415000000, 0.149813940000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.838278525000000, 0.252726415000000, 0.149813940000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.338278525000000, 0.752726415000000, 0.149813940000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.838278525000000, 0.752726415000000, 0.149813940000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.161721475000000, 0.247273585000000, 0.850186060000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.661721475000000, 0.247273585000000, 0.850186060000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.161721475000000, 0.747273585000000, 0.850186060000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.661721475000000, 0.747273585000000, 0.850186060000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.155975070000000, 0.375000000000000, 0.094647640000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.655975070000000, 0.375000000000000, 0.094647640000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.155975070000000, 0.875000000000000, 0.094647640000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.655975070000000, 0.875000000000000, 0.094647640000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.161721475000000, 0.002726415000000, 0.850186060000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.661721475000000, 0.002726415000000, 0.850186060000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.161721475000000, 0.502726415000000, 0.850186060000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.661721475000000, 0.502726415000000, 0.850186060000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.265836210000000, 0.125000000000000, 0.421824460000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.765836210000000, 0.125000000000000, 0.421824460000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.265836210000000, 0.625000000000000, 0.421824460000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.765836210000000, 0.625000000000000, 0.421824460000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.338278525000000, 0.497273585000000, 0.149813940000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.838278525000000, 0.497273585000000, 0.149813940000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.338278525000000, 0.997273585000000, 0.149813940000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.838278525000000, 0.997273585000000, 0.149813940000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.234163790000000, 0.375000000000000, 0.578175540000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.734163790000000, 0.375000000000000, 0.578175540000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.234163790000000, 0.875000000000000, 0.578175540000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.734163790000000, 0.875000000000000, 0.578175540000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.411721475000000, 0.002726415000000, 0.649813940000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.911721475000000, 0.002726415000000, 0.649813940000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.411721475000000, 0.502726415000000, 0.649813940000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.911721475000000, 0.502726415000000, 0.649813940000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.088278525000000, 0.497273585000000, 0.350186060000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.588278525000000, 0.497273585000000, 0.350186060000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.088278525000000, 0.997273585000000, 0.350186060000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.588278525000000, 0.997273585000000, 0.350186060000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.094024930000000, 0.125000000000000, 0.594647640000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.594024930000000, 0.125000000000000, 0.594647640000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.094024930000000, 0.625000000000000, 0.594647640000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.594024930000000, 0.625000000000000, 0.594647640000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.344024930000000, 0.125000000000000, 0.905352360000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.844024930000000, 0.125000000000000, 0.905352360000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.344024930000000, 0.625000000000000, 0.905352360000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.844024930000000, 0.625000000000000, 0.905352360000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.015836210000000, 0.125000000000000, 0.078175540000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.515836210000000, 0.125000000000000, 0.078175540000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.015836210000000, 0.625000000000000, 0.078175540000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.515836210000000, 0.625000000000000, 0.078175540000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 97 coordinates: [ 0.411721475000000, 0.247273585000000, 0.649813940000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.911721475000000, 0.247273585000000, 0.649813940000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.411721475000000, 0.747273585000000, 0.649813940000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.911721475000000, 0.747273585000000, 0.649813940000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.405975070000000, 0.375000000000000, 0.405352360000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 102 coordinates: [ 0.905975070000000, 0.375000000000000, 0.405352360000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 103 coordinates: [ 0.405975070000000, 0.875000000000000, 0.405352360000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.905975070000000, 0.875000000000000, 0.405352360000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 105 coordinates: [ 0.484163790000000, 0.375000000000000, 0.921824460000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.984163790000000, 0.375000000000000, 0.921824460000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.484163790000000, 0.875000000000000, 0.921824460000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.984163790000000, 0.875000000000000, 0.921824460000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.088278525000000, 0.252726415000000, 0.350186060000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.588278525000000, 0.252726415000000, 0.350186060000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.088278525000000, 0.752726415000000, 0.350186060000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.588278525000000, 0.752726415000000, 0.350186060000000 ] mass: 35.453000 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.386219160000000, 0.000000000000000, 0.035063520000000 ] - [ 0.000000000000000, 1.216693110000000, 0.000000000000000 ] - [ 0.022827620000000, 0.000000000000000, 1.070893270000000 ]- # 2 (K) - [ 1.248842010000000, 0.000000000000000, -0.006794390000000 ] - [ 0.000000000000000, 1.170420380000000, 0.000000000000000 ] - [ 0.024592570000000, 0.000000000000000, 1.335512710000000 ]- # 3 (K) - [ 1.386219160000000, 0.000000000000000, -0.035063520000000 ] - [ 0.000000000000000, 1.216693110000000, 0.000000000000000 ] - [ -0.022827620000000, 0.000000000000000, 1.070893270000000 ]- # 4 (K) - [ 1.386219160000000, 0.000000000000000, 0.035063520000000 ] - [ 0.000000000000000, 1.216693110000000, 0.000000000000000 ] - [ 0.022827620000000, 0.000000000000000, 1.070893270000000 ]- # 5 (K) - [ 1.386219160000000, 0.000000000000000, -0.035063520000000 ] - [ 0.000000000000000, 1.216693110000000, 0.000000000000000 ] - [ -0.022827620000000, 0.000000000000000, 1.070893270000000 ]- # 6 (K) - [ 1.248842010000000, 0.000000000000000, -0.006794390000000 ] - [ 0.000000000000000, 1.170420380000000, 0.000000000000000 ] - [ 0.024592570000000, 0.000000000000000, 1.335512710000000 ]- # 7 (K) - [ 1.248842010000000, 0.000000000000000, 0.006794390000000 ] - [ 0.000000000000000, 1.170420380000000, 0.000000000000000 ] - [ -0.024592570000000, 0.000000000000000, 1.335512710000000 ]- # 8 (K) - [ 1.248842010000000, 0.000000000000000, 0.006794390000000 ] - [ 0.000000000000000, 1.170420380000000, 0.000000000000000 ] - [ -0.024592570000000, 0.000000000000000, 1.335512710000000 ]- # 9 (Zn) - [ 1.840418320000000, 0.000000000000000, -0.004090630000000 ] - [ 0.000000000000000, 1.817486880000000, 0.000000000000000 ] - [ -0.012937940000000, 0.000000000000000, 1.603271910000000 ]- # 10 (Zn) - [ 1.840418320000000, 0.000000000000000, 0.004090630000000 ] - [ 0.000000000000000, 1.817486880000000, 0.000000000000000 ] - [ 0.012937940000000, 0.000000000000000, 1.603271910000000 ]- # 11 (Zn) - [ 1.840418320000000, 0.000000000000000, -0.004090630000000 ] - [ 0.000000000000000, 1.817486880000000, 0.000000000000000 ] - [ -0.012937940000000, 0.000000000000000, 1.603271910000000 ]- # 12 (Zn) - [ 1.840418320000000, 0.000000000000000, 0.004090630000000 ] - [ 0.000000000000000, 1.817486880000000, 0.000000000000000 ] - [ 0.012937940000000, 0.000000000000000, 1.603271910000000 ]- # 13 (Cl) - [ -0.966338200000000, 0.138942150000000, 0.105074520000000 ] - [ 0.218197860000000, -1.303464700000000, -0.288225270000000 ] - [ 0.088776000000000, -0.273111640000000, -0.921096430000000 ]- # 14 (Cl) - [ -0.966338200000000, 0.138942150000000, 0.105074520000000 ] - [ 0.218197860000000, -1.303464700000000, -0.288225270000000 ] - [ 0.088776000000000, -0.273111640000000, -0.921096430000000 ]- # 15 (Cl) - [ -0.981972550000000, 0.000000000000000, -0.192441920000000 ] - [ 0.000000000000000, -0.825046210000000, 0.000000000000000 ] - [ -0.187947440000000, 0.000000000000000, -1.405836640000000 ]- # 16 (Cl) - [ -0.966338200000000, -0.138942150000000, 0.105074520000000 ] - [ -0.218197860000000, -1.303464700000000, 0.288225270000000 ] - [ 0.088776000000000, 0.273111640000000, -0.921096430000000 ]- # 17 (Cl) - [ -1.560830550000000, 0.000000000000000, -0.027405060000000 ] - [ 0.000000000000000, -0.772624760000000, 0.000000000000000 ] - [ -0.005044540000000, 0.000000000000000, -0.761648390000000 ]- # 18 (Cl) - [ -0.966338200000000, -0.138942150000000, 0.105074520000000 ] - [ -0.218197860000000, -1.303464700000000, 0.288225270000000 ] - [ 0.088776000000000, 0.273111640000000, -0.921096430000000 ]- # 19 (Cl) - [ -1.560830550000000, 0.000000000000000, -0.027405060000000 ] - [ 0.000000000000000, -0.772624760000000, 0.000000000000000 ] - [ -0.005044540000000, 0.000000000000000, -0.761648390000000 ]- # 20 (Cl) - [ -0.966338200000000, -0.138942150000000, -0.105074520000000 ] - [ -0.218197860000000, -1.303464700000000, -0.288225270000000 ] - [ -0.088776000000000, -0.273111640000000, -0.921096430000000 ]- # 21 (Cl) - [ -0.966338200000000, -0.138942150000000, -0.105074520000000 ] - [ -0.218197860000000, -1.303464700000000, -0.288225270000000 ] - [ -0.088776000000000, -0.273111640000000, -0.921096430000000 ]- # 22 (Cl) - [ -0.981972550000000, 0.000000000000000, 0.192441920000000 ] - [ 0.000000000000000, -0.825046210000000, 0.000000000000000 ] - [ 0.187947440000000, 0.000000000000000, -1.405836640000000 ]- # 23 (Cl) - [ -0.981972550000000, 0.000000000000000, -0.192441920000000 ] - [ 0.000000000000000, -0.825046210000000, 0.000000000000000 ] - [ -0.187947440000000, 0.000000000000000, -1.405836640000000 ]- # 24 (Cl) - [ -1.560830550000000, 0.000000000000000, 0.027405060000000 ] - [ 0.000000000000000, -0.772624760000000, 0.000000000000000 ] - [ 0.005044540000000, 0.000000000000000, -0.761648390000000 ]- # 25 (Cl) - [ -0.966338200000000, 0.138942150000000, -0.105074520000000 ] - [ 0.218197860000000, -1.303464700000000, 0.288225270000000 ] - [ -0.088776000000000, 0.273111640000000, -0.921096430000000 ]- # 26 (Cl) - [ -0.981972550000000, 0.000000000000000, 0.192441920000000 ] - [ 0.000000000000000, -0.825046210000000, 0.000000000000000 ] - [ 0.187947440000000, 0.000000000000000, -1.405836640000000 ]- # 27 (Cl) - [ -1.560830550000000, 0.000000000000000, 0.027405060000000 ] - [ 0.000000000000000, -0.772624760000000, 0.000000000000000 ] - [ 0.005044540000000, 0.000000000000000, -0.761648390000000 ]- # 28 (Cl) - [ -0.966338200000000, 0.138942150000000, -0.105074520000000 ] - [ 0.218197860000000, -1.303464700000000, 0.288225270000000 ] - [ -0.088776000000000, 0.273111640000000, -0.921096430000000 ]dielectric_constant: - [ 2.655412730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.636002700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.548508080000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0176939200000000, 0.0000000000000000, -0.0014623000000000 ] - [ 0.0002707000000000, 0.0000000000000000, -0.0000004000000000 ] - [ -0.0010013100000000, 0.0000000000000000, -0.0000816600000000 ] - [ -0.0003062800000000, 0.0000000000000000, 0.0000061600000000 ] - [ 0.0007015900000000, 0.0004651100000000, -0.0002223800000000 ] - [ 0.0002541000000000, -0.0007789500000000, -0.0006729100000000 ] - [ 0.0007015900000000, -0.0004651100000000, -0.0002223800000000 ] - [ 0.0002541000000000, 0.0007789500000000, -0.0006729100000000 ] - [ 0.0004611300000000, -0.0001305000000000, -0.0000606800000000 ] - [ 0.0008126600000000, 0.0000598500000000, -0.0000143500000000 ] - [ 0.0004611300000000, 0.0001305000000000, -0.0000606800000000 ] - [ 0.0008126600000000, -0.0000598500000000, -0.0000143500000000 ] - [ 0.0001271000000000, 0.0011472900000000, -0.0006007400000000 ] - [ 0.0009800700000000, -0.0001953200000000, 0.0001380500000000 ] - [ 0.0001271000000000, -0.0011472900000000, -0.0006007400000000 ] - [ 0.0009800700000000, 0.0001953200000000, 0.0001380500000000 ] - [ -0.0003928100000000, 0.0000000000000000, 0.0003775800000000 ] - [ -0.0003932700000000, 0.0000000000000000, -0.0003045100000000 ] - [ -0.0005632700000000, 0.0000000000000000, 0.0000605300000000 ] - [ -0.0005637400000000, 0.0000000000000000, 0.0000030700000000 ] - [ 0.0004155600000000, 0.0000000000000000, 0.0018914800000000 ] - [ 0.0006630000000000, 0.0000000000000000, -0.0000690600000000 ] - [ -0.0001337400000000, 0.0000000000000000, 0.0004552000000000 ] - [ 0.0000222100000000, 0.0000000000000000, 0.0003142200000000 ] - [ -0.0007054000000000, 0.0003419100000000, 0.0006928600000000 ] - [ 0.0004470200000000, -0.0000762100000000, 0.0002786100000000 ] - [ -0.0007054000000000, -0.0003419100000000, 0.0006928600000000 ] - [ 0.0004470200000000, 0.0000762100000000, 0.0002786100000000 ] - [ -0.0008749000000000, 0.0000000000000000, -0.0007305800000000 ] - [ 0.0002628100000000, 0.0000000000000000, -0.0002569100000000 ] - [ -0.0003635400000000, 0.0000000000000000, -0.0003380000000000 ] - [ 0.0001115900000000, 0.0000000000000000, -0.0003792000000000 ] - [ 0.0052630800000000, 0.0000000000000000, 0.0011224600000000 ] - [ 0.0031070500000000, 0.0000000000000000, 0.0010916300000000 ] - [ -0.0004365500000000, 0.0000000000000000, 0.0006841100000000 ] - [ -0.0005291800000000, 0.0000000000000000, 0.0010172300000000 ] - [ -0.0019830000000000, 0.0000000000000000, -0.0014367800000000 ] - [ -0.0000473100000000, 0.0000000000000000, -0.0008954400000000 ] - [ -0.0010410200000000, 0.0000000000000000, -0.0010176600000000 ] - [ -0.0002839100000000, 0.0000000000000000, -0.0008994000000000 ] - [ 0.0001970200000000, -0.0008921700000000, -0.0005483800000000 ] - [ 0.0012310800000000, 0.0000447600000000, -0.0009592000000000 ] - [ 0.0001970200000000, 0.0008921700000000, -0.0005483800000000 ] - [ 0.0012310800000000, -0.0000447600000000, -0.0009592000000000 ] - [ 0.0001376300000000, 0.0002380100000000, 0.0010677500000000 ] - [ 0.0009455200000000, -0.0001336900000000, 0.0009055700000000 ] - [ 0.0001376300000000, -0.0002380100000000, 0.0010677500000000 ] - [ 0.0009455200000000, 0.0001336900000000, 0.0009055700000000 ] - [ 0.0010774200000000, -0.0080067200000000, -0.0000770800000000 ] - [ -0.0005206000000000, -0.0079278100000000, -0.0002069400000000 ] - [ 0.0001793500000000, -0.0081813200000000, -0.0003708800000000 ] - [ -0.0003735100000000, -0.0078902700000000, -0.0002130200000000 ] - [ 0.0008571000000000, 0.0079168000000000, 0.0002965600000000 ] - [ -0.0008185500000000, 0.0085381200000000, 0.0005267000000000 ] - [ 0.0002638000000000, 0.0082603300000000, 0.0003197000000000 ] - [ -0.0000139800000000, 0.0078680400000000, 0.0002479500000000 ] - [ 0.0005696500000000, 0.0000000000000000, -0.0004235400000000 ] - [ -0.0008300300000000, 0.0000000000000000, -0.0014117800000000 ] - [ 0.0002284200000000, 0.0000000000000000, -0.0005576900000000 ] - [ -0.0000535300000000, 0.0000000000000000, -0.0007939400000000 ] - [ 0.0002638000000000, -0.0082603300000000, 0.0003197000000000 ] - [ -0.0000139800000000, -0.0078680400000000, 0.0002479500000000 ] - [ 0.0008571000000000, -0.0079168000000000, 0.0002965600000000 ] - [ -0.0008185500000000, -0.0085381200000000, 0.0005267000000000 ] - [ -0.0004200200000000, -0.0000301700000000, -0.0007315500000000 ] - [ -0.0011289200000000, 0.0000198500000000, -0.0006668800000000 ] - [ -0.0004200200000000, 0.0000301700000000, -0.0007315500000000 ] - [ -0.0011289200000000, -0.0000198500000000, -0.0006668800000000 ] - [ 0.0010774200000000, 0.0080067200000000, -0.0000770800000000 ] - [ -0.0005206000000000, 0.0079278100000000, -0.0002069400000000 ] - [ 0.0001793500000000, 0.0081813200000000, -0.0003708800000000 ] - [ -0.0003735100000000, 0.0078902700000000, -0.0002130200000000 ] - [ 0.0017351300000000, 0.0000000000000000, 0.0003476400000000 ] - [ 0.0003866700000000, 0.0000000000000000, 0.0007165500000000 ] - [ 0.0011610600000000, 0.0000000000000000, 0.0006497300000000 ] - [ 0.0005776500000000, 0.0000000000000000, 0.0006763600000000 ] - [ 0.0003237500000000, -0.0078533700000000, -0.0001703400000000 ] - [ -0.0000528000000000, -0.0080227200000000, -0.0003075200000000 ] - [ 0.0005388000000000, -0.0080700100000000, 0.0003910100000000 ] - [ -0.0001721600000000, -0.0079771300000000, -0.0003686000000000 ] - [ -0.0000710900000000, 0.0081628100000000, 0.0004564700000000 ] - [ -0.0002718700000000, 0.0078373500000000, 0.0001466400000000 ] - [ -0.0000792200000000, 0.0078502500000000, 0.0002249100000000 ] - [ -0.0002038900000000, 0.0080171300000000, 0.0002376700000000 ] - [ -0.0000326100000000, -0.0001654600000000, -0.0009933500000000 ] - [ -0.0002083800000000, 0.0000922000000000, -0.0006029700000000 ] - [ -0.0000326100000000, 0.0001654600000000, -0.0009933500000000 ] - [ -0.0002083800000000, -0.0000922000000000, -0.0006029700000000 ] - [ 0.0008715000000000, 0.0004100900000000, 0.0007984300000000 ] - [ -0.0004614000000000, -0.0000139700000000, 0.0006475200000000 ] - [ 0.0008715000000000, -0.0004100900000000, 0.0007984300000000 ] - [ -0.0004614000000000, 0.0000139700000000, 0.0006475200000000 ] - [ -0.0013436000000000, -0.0001986800000000, 0.0007845800000000 ] - [ -0.0007178900000000, 0.0003689000000000, 0.0004934700000000 ] - [ -0.0013436000000000, 0.0001986800000000, 0.0007845800000000 ] - [ -0.0007178900000000, -0.0003689000000000, 0.0004934700000000 ] - [ 0.0005388000000000, 0.0080700100000000, 0.0003910100000000 ] - [ -0.0001721600000000, 0.0079771300000000, -0.0003686000000000 ] - [ 0.0003237500000000, 0.0078533700000000, -0.0001703400000000 ] - [ -0.0000528000000000, 0.0080227200000000, -0.0003075200000000 ] - [ 0.0003827900000000, 0.0000000000000000, 0.0007281700000000 ] - [ -0.0001495600000000, 0.0000000000000000, 0.0007731100000000 ] - [ 0.0002125400000000, 0.0000000000000000, 0.0007017000000000 ] - [ -0.0000386900000000, 0.0000000000000000, 0.0007321700000000 ] - [ 0.0058110600000000, 0.0000000000000000, -0.0010735000000000 ] - [ -0.0006436700000000, 0.0000000000000000, -0.0006375700000000 ] - [ 0.0008363200000000, 0.0000000000000000, -0.0006679600000000 ] - [ 0.0006844700000000, 0.0000000000000000, -0.0006445900000000 ] - [ -0.0000710900000000, -0.0081628100000000, 0.0004564700000000 ] - [ -0.0002718700000000, -0.0078373500000000, 0.0001466400000000 ] - [ -0.0000792200000000, -0.0078502500000000, 0.0002249100000000 ] - [ -0.0002038900000000, -0.0080171300000000, 0.0002376700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0164257200000000, 0.0000000000000000, 0.0014460000000000 ] - [ -0.0014511700000000, 0.0000000000000000, -0.0000419500000000 ] - [ -0.0001774400000000, 0.0000000000000000, 0.0000397300000000 ] - [ -0.0008737900000000, 0.0000000000000000, -0.0000485800000000 ] - [ -0.0005156900000000, -0.0004663000000000, -0.0005254800000000 ] - [ -0.0000689300000000, 0.0007742700000000, -0.0000757100000000 ] - [ -0.0005156900000000, 0.0004663000000000, -0.0005254800000000 ] - [ -0.0000689300000000, -0.0007742700000000, -0.0000757100000000 ] - [ 0.0007178000000000, 0.0001308500000000, 0.0000169900000000 ] - [ 0.0003669000000000, -0.0000600700000000, -0.0000285500000000 ] - [ 0.0007178000000000, -0.0001308500000000, 0.0000169900000000 ] - [ 0.0003669000000000, 0.0000600700000000, -0.0000285500000000 ] - [ 0.0010585500000000, -0.0011500800000000, 0.0006444700000000 ] - [ 0.0001998400000000, 0.0001945500000000, -0.0000953000000000 ] - [ 0.0010585500000000, 0.0011500800000000, 0.0006444700000000 ] - [ 0.0001998400000000, -0.0001945500000000, -0.0000953000000000 ] - [ -0.0007865000000000, 0.0000000000000000, -0.0003355800000000 ] - [ -0.0007868200000000, 0.0000000000000000, 0.0003456800000000 ] - [ -0.0006160000000000, 0.0000000000000000, -0.0000175500000000 ] - [ -0.0006163700000000, 0.0000000000000000, 0.0000396800000000 ] - [ -0.0006011400000000, 0.0000000000000000, -0.0011323400000000 ] - [ -0.0008503400000000, 0.0000000000000000, 0.0008178400000000 ] - [ -0.0000536600000000, 0.0000000000000000, 0.0002919700000000 ] - [ -0.0002080400000000, 0.0000000000000000, 0.0004330800000000 ] - [ 0.0008943600000000, -0.0003409700000000, 0.0000559700000000 ] - [ -0.0002609500000000, 0.0000757800000000, 0.0004683300000000 ] - [ 0.0008943600000000, 0.0003409700000000, 0.0000559700000000 ] - [ -0.0002609500000000, -0.0000757800000000, 0.0004683300000000 ] - [ 0.0006930800000000, 0.0000000000000000, -0.0000178300000000 ] - [ -0.0004491700000000, 0.0000000000000000, -0.0004898600000000 ] - [ 0.0001786400000000, 0.0000000000000000, -0.0004102000000000 ] - [ -0.0002980700000000, 0.0000000000000000, -0.0003680200000000 ] - [ -0.0065739700000000, 0.0000000000000000, 0.0007681700000000 ] - [ -0.0043188400000000, 0.0000000000000000, 0.0008031700000000 ] - [ -0.0007824800000000, 0.0000000000000000, 0.0012124400000000 ] - [ -0.0006933400000000, 0.0000000000000000, 0.0008790400000000 ] - [ 0.0007611500000000, 0.0000000000000000, -0.0004564100000000 ] - [ -0.0011734500000000, 0.0000000000000000, -0.0010000100000000 ] - [ -0.0001793800000000, 0.0000000000000000, -0.0008767300000000 ] - [ -0.0009375700000000, 0.0000000000000000, -0.0009954500000000 ] - [ 0.0010129800000000, 0.0008962200000000, -0.0013459100000000 ] - [ -0.0000109600000000, -0.0000453700000000, -0.0009362500000000 ] - [ 0.0010129800000000, -0.0008962200000000, -0.0013459100000000 ] - [ -0.0000109600000000, 0.0000453700000000, -0.0009362500000000 ] - [ 0.0010857900000000, -0.0002386100000000, 0.0008268700000000 ] - [ 0.0002746500000000, 0.0001334100000000, 0.0009885200000000 ] - [ 0.0010857900000000, 0.0002386100000000, 0.0008268700000000 ] - [ 0.0002746500000000, -0.0001334100000000, 0.0009885200000000 ] - [ -0.0013364000000000, -0.0079139200000000, -0.0004336900000000 ] - [ 0.0002587700000000, -0.0079898300000000, -0.0003013100000000 ] - [ -0.0004400100000000, -0.0077355900000000, -0.0001370500000000 ] - [ 0.0001117400000000, -0.0080274900000000, -0.0002950700000000 ] - [ -0.0006703000000000, 0.0079595500000000, 0.0001856800000000 ] - [ 0.0010784700000000, 0.0073818400000000, -0.0000180300000000 ] - [ -0.0000037400000000, 0.0076581200000000, 0.0001882100000000 ] - [ 0.0002764000000000, 0.0080492500000000, 0.0002594600000000 ] - [ -0.0004654200000000, 0.0000000000000000, -0.0009793400000000 ] - [ 0.0010011500000000, 0.0000000000000000, -0.0000358400000000 ] - [ -0.0000564500000000, 0.0000000000000000, -0.0008893000000000 ] - [ 0.0002281900000000, 0.0000000000000000, -0.0006493100000000 ] - [ -0.0000037400000000, -0.0076581200000000, 0.0001882100000000 ] - [ 0.0002764000000000, -0.0080492500000000, 0.0002594600000000 ] - [ -0.0006703000000000, -0.0079595500000000, 0.0001856800000000 ] - [ 0.0010784700000000, -0.0073818400000000, -0.0000180300000000 ] - [ -0.0012504300000000, 0.0000301200000000, -0.0006131300000000 ] - [ -0.0005425900000000, -0.0000201100000000, -0.0006784400000000 ] - [ -0.0012504300000000, -0.0000301200000000, -0.0006131300000000 ] - [ -0.0005425900000000, 0.0000201100000000, -0.0006784400000000 ] - [ -0.0013364000000000, 0.0079139200000000, -0.0004336900000000 ] - [ 0.0002587700000000, 0.0079898300000000, -0.0003013100000000 ] - [ -0.0004400100000000, 0.0077355900000000, -0.0001370500000000 ] - [ 0.0001117400000000, 0.0080274900000000, -0.0002950700000000 ] - [ -0.0000608400000000, 0.0000000000000000, 0.0009960800000000 ] - [ 0.0012894800000000, 0.0000000000000000, 0.0006290700000000 ] - [ 0.0005063300000000, 0.0000000000000000, 0.0006947100000000 ] - [ 0.0010992100000000, 0.0000000000000000, 0.0006689100000000 ] - [ -0.0000608700000000, -0.0080623300000000, -0.0003365400000000 ] - [ 0.0003126300000000, -0.0078977500000000, -0.0002015000000000 ] - [ -0.0002756600000000, -0.0078510100000000, -0.0008994700000000 ] - [ 0.0004326300000000, -0.0079434400000000, -0.0001401100000000 ] - [ -0.0001914600000000, 0.0077522700000000, 0.0000493000000000 ] - [ 0.0000108200000000, 0.0080801300000000, 0.0003610300000000 ] - [ -0.0001833600000000, 0.0080659000000000, 0.0002820900000000 ] - [ -0.0000566800000000, 0.0079012700000000, 0.0002698600000000 ] - [ -0.0001423500000000, 0.0001658500000000, -0.0004486600000000 ] - [ 0.0000350000000000, -0.0000919000000000, -0.0008417600000000 ] - [ -0.0001423500000000, -0.0001658500000000, -0.0004486600000000 ] - [ 0.0000350000000000, 0.0000919000000000, -0.0008417600000000 ] - [ -0.0010407000000000, -0.0004147000000000, 0.0006475500000000 ] - [ 0.0002872600000000, 0.0000142800000000, 0.0007966500000000 ] - [ -0.0010407000000000, 0.0004147000000000, 0.0006475500000000 ] - [ 0.0002872600000000, -0.0000142800000000, 0.0007966500000000 ] - [ -0.0003257700000000, 0.0001995200000000, 0.0005607400000000 ] - [ -0.0009497800000000, -0.0003668700000000, 0.0008507900000000 ] - [ -0.0003257700000000, -0.0001995200000000, 0.0005607400000000 ] - [ -0.0009497800000000, 0.0003668700000000, 0.0008507900000000 ] - [ -0.0002756600000000, 0.0078510100000000, -0.0008994700000000 ] - [ 0.0004326300000000, 0.0079434400000000, -0.0001401100000000 ] - [ -0.0000608700000000, 0.0080623300000000, -0.0003365400000000 ] - [ 0.0003126300000000, 0.0078977500000000, -0.0002015000000000 ] - [ -0.0002094300000000, 0.0000000000000000, 0.0007202800000000 ] - [ 0.0003222700000000, 0.0000000000000000, 0.0006753400000000 ] - [ -0.0000373900000000, 0.0000000000000000, 0.0007411700000000 ] - [ 0.0002106600000000, 0.0000000000000000, 0.0007164900000000 ] - [ -0.0037762000000000, 0.0000000000000000, -0.0002892000000000 ] - [ 0.0023192200000000, 0.0000000000000000, -0.0007082700000000 ] - [ 0.0008349000000000, 0.0000000000000000, -0.0006775600000000 ] - [ 0.0009874100000000, 0.0000000000000000, -0.0007006600000000 ] - [ -0.0001914600000000, -0.0077522700000000, 0.0000493000000000 ] - [ 0.0000108200000000, -0.0080801300000000, 0.0003610300000000 ] - [ -0.0001833600000000, -0.0080659000000000, 0.0002820900000000 ] - [ -0.0000566800000000, -0.0079012700000000, 0.0002698600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005664900000000, -0.0064117400000000, -0.0000597000000000 ] - [ -0.0005920200000000, -0.0000799300000000, -0.0000191000000000 ] - [ -0.0005926900000000, 0.0012806500000000, -0.0000185000000000 ] - [ -0.0005913500000000, 0.0000868800000000, -0.0000188600000000 ] - [ 0.0004552800000000, 0.0001594100000000, -0.0003293800000000 ] - [ -0.0007056600000000, 0.0001490200000000, -0.0000403100000000 ] - [ -0.0002730900000000, 0.0001579600000000, -0.0004160200000000 ] - [ 0.0008932100000000, 0.0001463500000000, -0.0007068900000000 ] - [ 0.0004607100000000, 0.0000808700000000, -0.0001051800000000 ] - [ 0.0006511600000000, 0.0000014800000000, -0.0000112700000000 ] - [ 0.0007223600000000, 0.0000793100000000, 0.0000667800000000 ] - [ 0.0005313400000000, 0.0000008400000000, -0.0000265200000000 ] - [ 0.0017356200000000, 0.0010088100000000, -0.0006984800000000 ] - [ 0.0003972500000000, -0.0000028700000000, 0.0000332300000000 ] - [ -0.0005615800000000, 0.0010132100000000, 0.0007421500000000 ] - [ 0.0007871000000000, -0.0000043200000000, 0.0000039000000000 ] - [ -0.0005916600000000, -0.0002536200000000, 0.0000196100000000 ] - [ -0.0005912500000000, -0.0002535600000000, 0.0000196000000000 ] - [ -0.0005921400000000, 0.0001811700000000, 0.0000191500000000 ] - [ -0.0005909100000000, 0.0001811700000000, 0.0000188700000000 ] - [ -0.0000922900000000, -0.0008803600000000, 0.0003701900000000 ] - [ -0.0000901500000000, -0.0001148500000000, 0.0003722200000000 ] - [ -0.0000906700000000, 0.0004606900000000, 0.0003733400000000 ] - [ -0.0000913200000000, 0.0001273700000000, 0.0003727400000000 ] - [ 0.0003724700000000, 0.0004819200000000, 0.0012685500000000 ] - [ 0.0000667900000000, -0.0000006900000000, 0.0003767300000000 ] - [ -0.0001932200000000, 0.0004813000000000, -0.0005281100000000 ] - [ 0.0001153800000000, -0.0000015100000000, 0.0003686200000000 ] - [ -0.0000912500000000, -0.0006658700000000, -0.0003736800000000 ] - [ -0.0000909000000000, -0.0000868200000000, -0.0003725100000000 ] - [ -0.0000914800000000, 0.0003562100000000, -0.0003725300000000 ] - [ -0.0000909300000000, 0.0000835800000000, -0.0003724000000000 ] - [ -0.0006007600000000, -0.0033348000000000, 0.0009495100000000 ] - [ -0.0006187100000000, -0.0000667300000000, 0.0009473100000000 ] - [ -0.0006110900000000, 0.0008569800000000, 0.0009466500000000 ] - [ -0.0006098800000000, 0.0002450300000000, 0.0009472500000000 ] - [ -0.0006130700000000, -0.0012053700000000, -0.0009434800000000 ] - [ -0.0006115600000000, -0.0001566100000000, -0.0009439500000000 ] - [ -0.0006122700000000, 0.0006474700000000, -0.0009457900000000 ] - [ -0.0006118000000000, 0.0001430900000000, -0.0009451900000000 ] - [ -0.0007383700000000, 0.0016948900000000, -0.0028344900000000 ] - [ 0.0008027700000000, -0.0000008700000000, -0.0009742300000000 ] - [ 0.0019673500000000, 0.0016971900000000, 0.0009617500000000 ] - [ 0.0004191800000000, -0.0000011200000000, -0.0009219200000000 ] - [ 0.0008287000000000, -0.0000057100000000, 0.0010821700000000 ] - [ 0.0005302300000000, 0.0000093100000000, 0.0009990400000000 ] - [ 0.0003913200000000, -0.0000069600000000, 0.0008079900000000 ] - [ 0.0006937600000000, 0.0000075400000000, 0.0008907600000000 ] - [ -0.0001374200000000, -0.0066759700000000, -0.0010906900000000 ] - [ -0.0001564900000000, -0.0078977800000000, -0.0002202100000000 ] - [ -0.0000201500000000, -0.0088733400000000, -0.0008018300000000 ] - [ -0.0000948600000000, -0.0080370300000000, -0.0002647600000000 ] - [ -0.0002107700000000, 0.0097388500000000, 0.0007196500000000 ] - [ 0.0001226800000000, 0.0081478100000000, 0.0002860700000000 ] - [ 0.0004574600000000, 0.0073533300000000, 0.0001682400000000 ] - [ 0.0000836300000000, 0.0078063500000000, 0.0002213600000000 ] - [ 0.0000882600000000, 0.0011731800000000, -0.0007157600000000 ] - [ 0.0000884800000000, 0.0001193900000000, -0.0007142500000000 ] - [ 0.0000901700000000, -0.0003547200000000, -0.0007113100000000 ] - [ 0.0000901800000000, -0.0001360300000000, -0.0007075800000000 ] - [ -0.0001962500000000, -0.0085699600000000, 0.0003145300000000 ] - [ 0.0001791300000000, -0.0081077400000000, 0.0002554900000000 ] - [ 0.0004280600000000, -0.0061675200000000, -0.0002492600000000 ] - [ 0.0001358300000000, -0.0077792700000000, 0.0001963000000000 ] - [ -0.0009971200000000, -0.0000358300000000, -0.0006489800000000 ] - [ -0.0007855300000000, -0.0000021400000000, -0.0006889700000000 ] - [ -0.0006788100000000, -0.0000354800000000, -0.0007206900000000 ] - [ -0.0008885500000000, -0.0000009900000000, -0.0006797000000000 ] - [ -0.0001181600000000, 0.0092627500000000, 0.0006691500000000 ] - [ -0.0000979800000000, 0.0080363800000000, -0.0002622800000000 ] - [ -0.0002467100000000, 0.0070338900000000, 0.0003264900000000 ] - [ -0.0001599800000000, 0.0078966200000000, -0.0002186700000000 ] - [ 0.0008388200000000, 0.0004088900000000, 0.0006828200000000 ] - [ 0.0008358400000000, 0.0000572100000000, 0.0006847100000000 ] - [ 0.0008360300000000, -0.0002252400000000, 0.0006838700000000 ] - [ 0.0008356300000000, -0.0000546700000000, 0.0006843900000000 ] - [ 0.0001520800000000, -0.0083727000000000, -0.0005056200000000 ] - [ 0.0000854800000000, -0.0080453100000000, -0.0002706600000000 ] - [ -0.0000482000000000, -0.0074724800000000, 0.0004515000000000 ] - [ 0.0001935500000000, -0.0078649200000000, -0.0001973200000000 ] - [ -0.0000475100000000, 0.0080901600000000, 0.0002662700000000 ] - [ -0.0001982900000000, 0.0080398600000000, 0.0002120700000000 ] - [ -0.0002055400000000, 0.0078304600000000, 0.0002040700000000 ] - [ -0.0000823600000000, 0.0078714000000000, 0.0002602400000000 ] - [ -0.0002035800000000, -0.0000420500000000, -0.0008880700000000 ] - [ 0.0000130400000000, -0.0000161400000000, -0.0007774500000000 ] - [ 0.0000231200000000, -0.0000414500000000, -0.0005303300000000 ] - [ -0.0001939600000000, -0.0000155700000000, -0.0006385000000000 ] - [ 0.0005306600000000, -0.0012180000000000, 0.0012627400000000 ] - [ -0.0001349100000000, 0.0000022200000000, 0.0007120900000000 ] - [ -0.0007154400000000, -0.0011773700000000, 0.0001300700000000 ] - [ -0.0000390200000000, 0.0000027700000000, 0.0007190900000000 ] - [ -0.0011064300000000, -0.0000167900000000, 0.0007475600000000 ] - [ 0.0000263800000000, -0.0001518400000000, 0.0008648800000000 ] - [ -0.0005830500000000, -0.0000158700000000, 0.0006220300000000 ] - [ -0.0016904600000000, -0.0001503600000000, 0.0005030400000000 ] - [ 0.0003077900000000, 0.0084449500000000, -0.0009315300000000 ] - [ 0.0000700400000000, 0.0080510100000000, -0.0002793300000000 ] - [ 0.0001098600000000, 0.0075425600000000, 0.0000295900000000 ] - [ 0.0001797500000000, 0.0078673300000000, -0.0002048000000000 ] - [ 0.0000894500000000, 0.0004144600000000, 0.0007096000000000 ] - [ 0.0000928400000000, 0.0000632400000000, 0.0007039800000000 ] - [ 0.0000905400000000, -0.0002391800000000, 0.0007068100000000 ] - [ 0.0000925000000000, -0.0000604300000000, 0.0007036500000000 ] - [ 0.0008386300000000, 0.0002682900000000, -0.0006835400000000 ] - [ 0.0008439400000000, 0.0004341800000000, -0.0006845100000000 ] - [ 0.0008338300000000, -0.0003733500000000, -0.0006844800000000 ] - [ 0.0008401300000000, -0.0001728300000000, -0.0006841900000000 ] - [ -0.0002118000000000, -0.0078307300000000, 0.0002134200000000 ] - [ -0.0000637600000000, -0.0078784500000000, 0.0002672300000000 ] - [ -0.0000538800000000, -0.0080888900000000, 0.0002752700000000 ] - [ -0.0001802300000000, -0.0080445300000000, 0.0002173800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020398000000000, 0.0000000000000000, -0.0086344400000000 ] - [ -0.0005690900000000, 0.0000000000000000, -0.0000634000000000 ] - [ -0.0006503000000000, 0.0000000000000000, -0.0002675900000000 ] - [ -0.0005621900000000, 0.0000000000000000, -0.0000479900000000 ] - [ 0.0003076500000000, 0.0001374300000000, -0.0003915200000000 ] - [ -0.0001365400000000, 0.0002495600000000, -0.0006668300000000 ] - [ 0.0003076500000000, -0.0001374300000000, -0.0003915200000000 ] - [ -0.0001365400000000, -0.0002495600000000, -0.0006668300000000 ] - [ 0.0006286700000000, 0.0000849700000000, 0.0004886000000000 ] - [ 0.0005820500000000, -0.0000076800000000, 0.0000413100000000 ] - [ 0.0006286700000000, -0.0000849700000000, 0.0004886000000000 ] - [ 0.0005820500000000, 0.0000076800000000, 0.0000413100000000 ] - [ -0.0000335500000000, -0.0007205700000000, -0.0004471400000000 ] - [ 0.0007063100000000, 0.0000150900000000, -0.0000136700000000 ] - [ -0.0000335500000000, 0.0007205700000000, -0.0004471400000000 ] - [ 0.0007063100000000, -0.0000150900000000, -0.0000136700000000 ] - [ -0.0002655200000000, 0.0000000000000000, 0.0002671500000000 ] - [ -0.0009442300000000, 0.0000000000000000, 0.0002667100000000 ] - [ -0.0005710400000000, 0.0000000000000000, 0.0000733200000000 ] - [ -0.0006282300000000, 0.0000000000000000, 0.0000731700000000 ] - [ 0.0013250500000000, 0.0000000000000000, 0.0009802700000000 ] - [ -0.0004597400000000, 0.0000000000000000, 0.0004613600000000 ] - [ 0.0000546400000000, 0.0000000000000000, 0.0004476100000000 ] - [ -0.0001171100000000, 0.0000000000000000, 0.0003763600000000 ] - [ 0.0002932300000000, 0.0008332800000000, 0.0007212700000000 ] - [ 0.0000851000000000, 0.0000171300000000, 0.0003572600000000 ] - [ 0.0002932300000000, -0.0008332800000000, 0.0007212700000000 ] - [ 0.0000851000000000, -0.0000171300000000, 0.0003572600000000 ] - [ -0.0004740200000000, 0.0000000000000000, 0.0010236900000000 ] - [ -0.0000744300000000, 0.0000000000000000, -0.0003399700000000 ] - [ -0.0001892400000000, 0.0000000000000000, -0.0001973700000000 ] - [ -0.0000718400000000, 0.0000000000000000, -0.0003414300000000 ] - [ -0.0001977200000000, 0.0000000000000000, -0.0021636400000000 ] - [ -0.0008860100000000, 0.0000000000000000, 0.0009775000000000 ] - [ -0.0005604400000000, 0.0000000000000000, 0.0006821200000000 ] - [ -0.0005481000000000, 0.0000000000000000, 0.0008571100000000 ] - [ -0.0011247500000000, 0.0000000000000000, 0.0011994600000000 ] - [ -0.0006093300000000, 0.0000000000000000, -0.0008587700000000 ] - [ -0.0005607800000000, 0.0000000000000000, -0.0006908000000000 ] - [ -0.0005939200000000, 0.0000000000000000, -0.0009025500000000 ] - [ 0.0014371000000000, -0.0022174200000000, -0.0027267000000000 ] - [ 0.0005580800000000, -0.0000028000000000, -0.0010029000000000 ] - [ 0.0014371000000000, 0.0022174200000000, -0.0027267000000000 ] - [ 0.0005580800000000, 0.0000028000000000, -0.0010029000000000 ] - [ 0.0005603600000000, -0.0000554400000000, 0.0012588800000000 ] - [ 0.0006189300000000, -0.0000233900000000, 0.0011503300000000 ] - [ 0.0005603600000000, 0.0000554400000000, 0.0012588800000000 ] - [ 0.0006189300000000, 0.0000233900000000, 0.0011503300000000 ] - [ -0.0002006100000000, -0.0083527300000000, 0.0030004100000000 ] - [ -0.0001133100000000, -0.0079463500000000, -0.0002377000000000 ] - [ -0.0000847200000000, -0.0085152000000000, -0.0001122300000000 ] - [ -0.0001358000000000, -0.0079611500000000, -0.0002520500000000 ] - [ -0.0001450400000000, 0.0083272100000000, 0.0015619500000000 ] - [ 0.0001626300000000, 0.0079527100000000, 0.0003141200000000 ] - [ 0.0001167800000000, 0.0080873000000000, 0.0004041200000000 ] - [ 0.0001144600000000, 0.0079806600000000, 0.0003161100000000 ] - [ 0.0004224500000000, 0.0000000000000000, 0.0012116600000000 ] - [ 0.0001043600000000, 0.0000000000000000, -0.0005130400000000 ] - [ 0.0001968900000000, 0.0000000000000000, -0.0005654500000000 ] - [ 0.0000429200000000, 0.0000000000000000, -0.0006877200000000 ] - [ 0.0001167800000000, -0.0080873000000000, 0.0004041200000000 ] - [ 0.0001144600000000, -0.0079806600000000, 0.0003161100000000 ] - [ -0.0001450400000000, -0.0083272100000000, 0.0015619500000000 ] - [ 0.0001626300000000, -0.0079527100000000, 0.0003141200000000 ] - [ -0.0007881900000000, -0.0000022100000000, -0.0009950500000000 ] - [ -0.0008364200000000, 0.0000015900000000, -0.0007125500000000 ] - [ -0.0007881900000000, 0.0000022100000000, -0.0009950500000000 ] - [ -0.0008364200000000, -0.0000015900000000, -0.0007125500000000 ] - [ -0.0002006100000000, 0.0083527300000000, 0.0030004100000000 ] - [ -0.0001133100000000, 0.0079463500000000, -0.0002377000000000 ] - [ -0.0000847200000000, 0.0085152000000000, -0.0001122300000000 ] - [ -0.0001358000000000, 0.0079611500000000, -0.0002520500000000 ] - [ 0.0005715200000000, 0.0000000000000000, -0.0004546400000000 ] - [ 0.0008675500000000, 0.0000000000000000, 0.0006451500000000 ] - [ 0.0008012900000000, 0.0000000000000000, 0.0005883900000000 ] - [ 0.0008263400000000, 0.0000000000000000, 0.0006599000000000 ] - [ 0.0001359200000000, -0.0081011100000000, -0.0003177700000000 ] - [ 0.0001053400000000, -0.0079797000000000, -0.0002757500000000 ] - [ 0.0006799400000000, -0.0075924900000000, -0.0012457000000000 ] - [ 0.0000798700000000, -0.0079637100000000, -0.0002882700000000 ] - [ -0.0000847500000000, 0.0078624700000000, -0.0000095800000000 ] - [ -0.0001961500000000, 0.0079163900000000, 0.0000896900000000 ] - [ -0.0001071400000000, 0.0079550600000000, 0.0001736500000000 ] - [ -0.0001658200000000, 0.0079355800000000, 0.0001627700000000 ] - [ -0.0001213800000000, -0.0000693500000000, -0.0009599900000000 ] - [ 0.0000487300000000, -0.0000680700000000, -0.0008574800000000 ] - [ -0.0001213800000000, 0.0000693500000000, -0.0009599900000000 ] - [ 0.0000487300000000, 0.0000680700000000, -0.0008574800000000 ] - [ 0.0001333800000000, -0.0000843600000000, 0.0021680700000000 ] - [ -0.0000998500000000, -0.0000083700000000, 0.0007848200000000 ] - [ 0.0001333800000000, 0.0000843600000000, 0.0021680700000000 ] - [ -0.0000998500000000, 0.0000083700000000, 0.0007848200000000 ] - [ -0.0007409700000000, 0.0000321100000000, 0.0007572100000000 ] - [ -0.0013469300000000, 0.0002492600000000, 0.0009689000000000 ] - [ -0.0007409700000000, -0.0000321100000000, 0.0007572100000000 ] - [ -0.0013469300000000, -0.0002492600000000, 0.0009689000000000 ] - [ 0.0006799400000000, 0.0075924900000000, -0.0012457000000000 ] - [ 0.0000798700000000, 0.0079637100000000, -0.0002882700000000 ] - [ 0.0001359200000000, 0.0081011100000000, -0.0003177700000000 ] - [ 0.0001053400000000, 0.0079797000000000, -0.0002757500000000 ] - [ 0.0002404800000000, 0.0000000000000000, -0.0004461700000000 ] - [ 0.0001113600000000, 0.0000000000000000, 0.0006308700000000 ] - [ 0.0000999000000000, 0.0000000000000000, 0.0005114000000000 ] - [ 0.0000926000000000, 0.0000000000000000, 0.0006877400000000 ] - [ 0.0005786000000000, 0.0000000000000000, -0.0003947100000000 ] - [ 0.0007199300000000, 0.0000000000000000, -0.0002744800000000 ] - [ 0.0008013700000000, 0.0000000000000000, -0.0005732400000000 ] - [ 0.0008058400000000, 0.0000000000000000, -0.0006166600000000 ] - [ -0.0000847500000000, -0.0078624700000000, -0.0000095800000000 ] - [ -0.0001961500000000, -0.0079163900000000, 0.0000896900000000 ] - [ -0.0001071400000000, -0.0079550600000000, 0.0001736500000000 ] - [ -0.0001658200000000, -0.0079355800000000, 0.0001627700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0008677700000000, 0.0000000000000000, 0.0082987400000000 ] - [ -0.0006111300000000, 0.0000000000000000, 0.0000209800000000 ] - [ -0.0005296200000000, 0.0000000000000000, 0.0002244400000000 ] - [ -0.0006174800000000, 0.0000000000000000, 0.0000057600000000 ] - [ -0.0001207000000000, -0.0001364900000000, -0.0003549900000000 ] - [ 0.0003218600000000, -0.0002485500000000, -0.0000776500000000 ] - [ -0.0001207000000000, 0.0001364900000000, -0.0003549900000000 ] - [ 0.0003218600000000, 0.0002485500000000, -0.0000776500000000 ] - [ 0.0005517200000000, -0.0000866900000000, -0.0005322900000000 ] - [ 0.0005966900000000, 0.0000076100000000, -0.0000838500000000 ] - [ 0.0005517200000000, 0.0000866900000000, -0.0005322900000000 ] - [ 0.0005966900000000, -0.0000076100000000, -0.0000838500000000 ] - [ 0.0012128000000000, 0.0007201200000000, 0.0004844400000000 ] - [ 0.0004738500000000, -0.0000145400000000, 0.0000555000000000 ] - [ 0.0012128000000000, -0.0007201200000000, 0.0004844400000000 ] - [ 0.0004738500000000, 0.0000145400000000, 0.0000555000000000 ] - [ -0.0009167300000000, 0.0000000000000000, -0.0002231400000000 ] - [ -0.0002318700000000, 0.0000000000000000, -0.0002237700000000 ] - [ -0.0006088600000000, 0.0000000000000000, -0.0000299700000000 ] - [ -0.0005507500000000, 0.0000000000000000, -0.0000303400000000 ] - [ -0.0015010200000000, 0.0000000000000000, -0.0002329900000000 ] - [ 0.0002734600000000, 0.0000000000000000, 0.0002848900000000 ] - [ -0.0002397800000000, 0.0000000000000000, 0.0002990500000000 ] - [ -0.0000689400000000, 0.0000000000000000, 0.0003701400000000 ] - [ -0.0001100600000000, -0.0008380500000000, 0.0000280900000000 ] - [ 0.0001005600000000, -0.0000168200000000, 0.0003905100000000 ] - [ -0.0001100600000000, 0.0008380500000000, 0.0000280900000000 ] - [ 0.0001005600000000, 0.0000168200000000, 0.0003905100000000 ] - [ 0.0002851600000000, 0.0000000000000000, -0.0017675700000000 ] - [ -0.0001111100000000, 0.0000000000000000, -0.0004077900000000 ] - [ 0.0000033000000000, 0.0000000000000000, -0.0005501500000000 ] - [ -0.0001136900000000, 0.0000000000000000, -0.0004058200000000 ] - [ -0.0010013400000000, 0.0000000000000000, 0.0040550100000000 ] - [ -0.0003459500000000, 0.0000000000000000, 0.0009196500000000 ] - [ -0.0006582500000000, 0.0000000000000000, 0.0012144900000000 ] - [ -0.0006718200000000, 0.0000000000000000, 0.0010404400000000 ] - [ -0.0000899200000000, 0.0000000000000000, -0.0031082800000000 ] - [ -0.0006106200000000, 0.0000000000000000, -0.0010384800000000 ] - [ -0.0006604100000000, 0.0000000000000000, -0.0012061200000000 ] - [ -0.0006260600000000, 0.0000000000000000, -0.0009943300000000 ] - [ -0.0002154500000000, 0.0022102100000000, 0.0008152000000000 ] - [ 0.0006619100000000, 0.0000028400000000, -0.0008953600000000 ] - [ -0.0002154500000000, -0.0022102100000000, 0.0008152000000000 ] - [ 0.0006619100000000, -0.0000028400000000, -0.0008953600000000 ] - [ 0.0006588300000000, 0.0000542900000000, 0.0006387600000000 ] - [ 0.0006021300000000, 0.0000228600000000, 0.0007466700000000 ] - [ 0.0006588300000000, -0.0000542900000000, 0.0006387600000000 ] - [ 0.0006021300000000, -0.0000228600000000, 0.0007466700000000 ] - [ -0.0000353900000000, -0.0076481300000000, -0.0033752300000000 ] - [ -0.0001501200000000, -0.0079683900000000, -0.0002712900000000 ] - [ -0.0001765100000000, -0.0074048000000000, -0.0003974600000000 ] - [ -0.0001277100000000, -0.0079530500000000, -0.0002571500000000 ] - [ 0.0003923000000000, 0.0075838800000000, -0.0010533800000000 ] - [ 0.0001019300000000, 0.0079620900000000, 0.0001953700000000 ] - [ 0.0001442300000000, 0.0078311800000000, 0.0001073500000000 ] - [ 0.0001494500000000, 0.0079325500000000, 0.0001925100000000 ] - [ -0.0002874300000000, 0.0000000000000000, -0.0026298100000000 ] - [ 0.0000703700000000, 0.0000000000000000, -0.0009324600000000 ] - [ -0.0000241600000000, 0.0000000000000000, -0.0008847900000000 ] - [ 0.0001318800000000, 0.0000000000000000, -0.0007554600000000 ] - [ 0.0001442300000000, -0.0078311800000000, 0.0001073500000000 ] - [ 0.0001494500000000, -0.0079325500000000, 0.0001925100000000 ] - [ 0.0003923000000000, -0.0075838800000000, -0.0010533800000000 ] - [ 0.0001019300000000, -0.0079620900000000, 0.0001953700000000 ] - [ -0.0008725700000000, 0.0000034200000000, -0.0003482800000000 ] - [ -0.0008303100000000, -0.0000018300000000, -0.0006312100000000 ] - [ -0.0008725700000000, -0.0000034200000000, -0.0003482800000000 ] - [ -0.0008303100000000, 0.0000018300000000, -0.0006312100000000 ] - [ -0.0000353900000000, 0.0076481300000000, -0.0033752300000000 ] - [ -0.0001501200000000, 0.0079683900000000, -0.0002712900000000 ] - [ -0.0001765100000000, 0.0074048000000000, -0.0003974600000000 ] - [ -0.0001277100000000, 0.0079530500000000, -0.0002571500000000 ] - [ 0.0010993800000000, 0.0000000000000000, 0.0018057500000000 ] - [ 0.0008058500000000, 0.0000000000000000, 0.0006983800000000 ] - [ 0.0008598800000000, 0.0000000000000000, 0.0007542300000000 ] - [ 0.0008409100000000, 0.0000000000000000, 0.0006842200000000 ] - [ 0.0001279600000000, -0.0078108500000000, -0.0001917300000000 ] - [ 0.0001556700000000, -0.0079388600000000, -0.0002354800000000 ] - [ -0.0004244100000000, -0.0083298500000000, 0.0007381500000000 ] - [ 0.0001799400000000, -0.0079580400000000, -0.0002243600000000 ] - [ -0.0001766900000000, 0.0080509600000000, 0.0005186600000000 ] - [ -0.0000672800000000, 0.0079992700000000, 0.0004207100000000 ] - [ -0.0001552900000000, 0.0079597700000000, 0.0003354500000000 ] - [ -0.0000964100000000, 0.0079814200000000, 0.0003476000000000 ] - [ -0.0000515600000000, 0.0000699800000000, -0.0004878000000000 ] - [ -0.0002231900000000, 0.0000684700000000, -0.0005927300000000 ] - [ -0.0000515600000000, -0.0000699800000000, -0.0004878000000000 ] - [ -0.0002231900000000, -0.0000684700000000, -0.0005927300000000 ] - [ -0.0003040700000000, 0.0000794200000000, -0.0007141800000000 ] - [ -0.0000745300000000, 0.0000081300000000, 0.0006612200000000 ] - [ -0.0003040700000000, -0.0000794200000000, -0.0007141800000000 ] - [ -0.0000745300000000, -0.0000081300000000, 0.0006612200000000 ] - [ -0.0009188000000000, -0.0000322400000000, 0.0005875600000000 ] - [ -0.0003205700000000, -0.0002489200000000, 0.0003772500000000 ] - [ -0.0009188000000000, 0.0000322400000000, 0.0005875600000000 ] - [ -0.0003205700000000, 0.0002489200000000, 0.0003772500000000 ] - [ -0.0004244100000000, 0.0083298500000000, 0.0007381500000000 ] - [ 0.0001799400000000, 0.0079580400000000, -0.0002243600000000 ] - [ 0.0001279600000000, 0.0078108500000000, -0.0001917300000000 ] - [ 0.0001556700000000, 0.0079388600000000, -0.0002354800000000 ] - [ -0.0000699400000000, 0.0000000000000000, 0.0018985900000000 ] - [ 0.0000599600000000, 0.0000000000000000, 0.0008248800000000 ] - [ 0.0000747200000000, 0.0000000000000000, 0.0009345900000000 ] - [ 0.0000797300000000, 0.0000000000000000, 0.0007641500000000 ] - [ 0.0010719800000000, 0.0000000000000000, -0.0009443000000000 ] - [ 0.0009457500000000, 0.0000000000000000, -0.0010683000000000 ] - [ 0.0008562800000000, 0.0000000000000000, -0.0007707100000000 ] - [ 0.0008600500000000, 0.0000000000000000, -0.0007270100000000 ] - [ -0.0001766900000000, -0.0080509600000000, 0.0005186600000000 ] - [ -0.0000672800000000, -0.0079992700000000, 0.0004207100000000 ] - [ -0.0001552900000000, -0.0079597700000000, 0.0003354500000000 ] - [ -0.0000964100000000, -0.0079814200000000, 0.0003476000000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000169800000000, 0.0003643400000000, 0.0001950600000000 ] - [ -0.0004298700000000, -0.0007972600000000, -0.0002478600000000 ] - [ 0.0000169800000000, -0.0003643400000000, 0.0001950600000000 ] - [ -0.0004298700000000, 0.0007972600000000, -0.0002478600000000 ] - [ -0.0195816400000000, 0.0000000000000000, 0.0007401800000000 ] - [ 0.0006159600000000, 0.0000000000000000, -0.0003980100000000 ] - [ -0.0004039200000000, 0.0000000000000000, -0.0004786900000000 ] - [ 0.0003623100000000, 0.0000000000000000, -0.0003688900000000 ] - [ 0.0009469100000000, 0.0000000000000000, -0.0000375000000000 ] - [ -0.0001919600000000, 0.0000000000000000, 0.0003610000000000 ] - [ 0.0007962900000000, 0.0000000000000000, -0.0000403100000000 ] - [ 0.0003201100000000, 0.0000000000000000, 0.0000771800000000 ] - [ 0.0011012500000000, 0.0000000000000000, 0.0014366900000000 ] - [ 0.0013481300000000, 0.0000000000000000, -0.0003471800000000 ] - [ 0.0005513600000000, 0.0000000000000000, 0.0001667200000000 ] - [ 0.0007074800000000, 0.0000000000000000, -0.0000045900000000 ] - [ -0.0013921700000000, 0.0002822400000000, -0.0001815200000000 ] - [ -0.0002370600000000, -0.0000241400000000, 0.0000271900000000 ] - [ -0.0013921700000000, -0.0002822400000000, -0.0001815200000000 ] - [ -0.0002370600000000, 0.0000241400000000, 0.0000271900000000 ] - [ 0.0002108200000000, 0.0000175900000000, 0.0003767500000000 ] - [ -0.0006385300000000, -0.0000563700000000, 0.0004103000000000 ] - [ 0.0002108200000000, -0.0000175900000000, 0.0003767500000000 ] - [ -0.0006385300000000, 0.0000563700000000, 0.0004103000000000 ] - [ 0.0012844800000000, 0.0000000000000000, -0.0003283600000000 ] - [ 0.0012775300000000, 0.0000000000000000, 0.0010422900000000 ] - [ 0.0001925200000000, 0.0000000000000000, 0.0002464700000000 ] - [ 0.0001931700000000, 0.0000000000000000, 0.0003441100000000 ] - [ -0.0000506200000000, 0.0001009100000000, -0.0003300400000000 ] - [ 0.0000878500000000, -0.0001218400000000, -0.0003518000000000 ] - [ -0.0000506200000000, -0.0001009100000000, -0.0003300400000000 ] - [ 0.0000878500000000, 0.0001218400000000, -0.0003518000000000 ] - [ -0.0025605800000000, 0.0024374600000000, 0.0022162000000000 ] - [ -0.0000524400000000, -0.0003098300000000, 0.0008052400000000 ] - [ -0.0025605800000000, -0.0024374600000000, 0.0022162000000000 ] - [ -0.0000524400000000, 0.0003098300000000, 0.0008052400000000 ] - [ -0.0002168000000000, 0.0001051100000000, -0.0010216600000000 ] - [ -0.0000548600000000, -0.0014090200000000, -0.0002647600000000 ] - [ -0.0002168000000000, -0.0001051100000000, -0.0010216600000000 ] - [ -0.0000548600000000, 0.0014090200000000, -0.0002647600000000 ] - [ 0.0012631100000000, 0.0000000000000000, -0.0005793100000000 ] - [ -0.0008149100000000, 0.0000000000000000, -0.0047997200000000 ] - [ 0.0009706500000000, 0.0000000000000000, -0.0009239300000000 ] - [ 0.0001728200000000, 0.0000000000000000, -0.0009151400000000 ] - [ 0.0009384800000000, 0.0000000000000000, -0.0005161000000000 ] - [ 0.0010767300000000, 0.0000000000000000, 0.0010175300000000 ] - [ 0.0004795900000000, 0.0000000000000000, 0.0009372400000000 ] - [ 0.0008340100000000, 0.0000000000000000, 0.0009648500000000 ] - [ -0.0003837700000000, -0.0080105700000000, -0.0003575800000000 ] - [ -0.0000089000000000, -0.0075002600000000, 0.0004259400000000 ] - [ -0.0002907000000000, -0.0078853300000000, -0.0002649500000000 ] - [ -0.0000011800000000, -0.0080885900000000, -0.0002766800000000 ] - [ 0.0037482300000000, 0.0085881200000000, -0.0001114900000000 ] - [ -0.0004135300000000, 0.0082583200000000, 0.0003355700000000 ] - [ 0.0003288000000000, 0.0085946600000000, 0.0002472100000000 ] - [ -0.0000366300000000, 0.0078692900000000, 0.0002641000000000 ] - [ 0.0002941500000000, -0.0003768600000000, -0.0013167300000000 ] - [ -0.0001176000000000, 0.0001014800000000, -0.0006753600000000 ] - [ 0.0002941500000000, 0.0003768600000000, -0.0013167300000000 ] - [ -0.0001176000000000, -0.0001014800000000, -0.0006753600000000 ] - [ 0.0037482300000000, -0.0085881200000000, -0.0001114900000000 ] - [ -0.0004135300000000, -0.0082583200000000, 0.0003355700000000 ] - [ 0.0003288000000000, -0.0085946600000000, 0.0002472100000000 ] - [ -0.0000366300000000, -0.0078692900000000, 0.0002641000000000 ] - [ -0.0010689500000000, 0.0000000000000000, -0.0004585400000000 ] - [ -0.0011735400000000, 0.0000000000000000, -0.0008059600000000 ] - [ -0.0007826300000000, 0.0000000000000000, -0.0006632500000000 ] - [ -0.0009701800000000, 0.0000000000000000, -0.0007150100000000 ] - [ -0.0002907000000000, 0.0078853300000000, -0.0002649500000000 ] - [ -0.0000011800000000, 0.0080885900000000, -0.0002766800000000 ] - [ -0.0003837700000000, 0.0080105700000000, -0.0003575800000000 ] - [ -0.0000089000000000, 0.0075002600000000, 0.0004259400000000 ] - [ 0.0005934400000000, -0.0001668000000000, 0.0008582500000000 ] - [ 0.0004654200000000, 0.0002176900000000, 0.0005532800000000 ] - [ 0.0005934400000000, 0.0001668000000000, 0.0008582500000000 ] - [ 0.0004654200000000, -0.0002176900000000, 0.0005532800000000 ] - [ -0.0001729600000000, -0.0079025000000000, -0.0001792200000000 ] - [ 0.0010887900000000, -0.0079130000000000, 0.0001651900000000 ] - [ -0.0000672200000000, -0.0080320100000000, -0.0002472700000000 ] - [ 0.0003523600000000, -0.0074941000000000, -0.0001812800000000 ] - [ 0.0000570600000000, 0.0079335500000000, 0.0002184300000000 ] - [ -0.0002955000000000, 0.0079574900000000, 0.0002178900000000 ] - [ 0.0002120600000000, 0.0082968300000000, 0.0006297800000000 ] - [ -0.0003720600000000, 0.0078929400000000, 0.0001950600000000 ] - [ 0.0009204800000000, 0.0000000000000000, -0.0012735100000000 ] - [ -0.0004159300000000, 0.0000000000000000, -0.0007444900000000 ] - [ 0.0001168200000000, 0.0000000000000000, -0.0006815400000000 ] - [ -0.0002600300000000, 0.0000000000000000, -0.0006860800000000 ] - [ -0.0007195200000000, 0.0000000000000000, 0.0003994500000000 ] - [ 0.0063353300000000, 0.0000000000000000, -0.0000170600000000 ] - [ -0.0002807300000000, 0.0000000000000000, 0.0006441900000000 ] - [ 0.0000347600000000, 0.0000000000000000, 0.0007697300000000 ] - [ 0.0013677200000000, 0.0000000000000000, 0.0011712300000000 ] - [ -0.0014066400000000, 0.0000000000000000, 0.0006573400000000 ] - [ -0.0004567700000000, 0.0000000000000000, 0.0006639000000000 ] - [ -0.0011287900000000, 0.0000000000000000, 0.0006892800000000 ] - [ -0.0001729600000000, 0.0079025000000000, -0.0001792200000000 ] - [ 0.0010887900000000, 0.0079130000000000, 0.0001651900000000 ] - [ -0.0000672200000000, 0.0080320100000000, -0.0002472700000000 ] - [ 0.0003523600000000, 0.0074941000000000, -0.0001812800000000 ] - [ -0.0001092000000000, -0.0000319000000000, 0.0007827900000000 ] - [ 0.0003239100000000, 0.0002680000000000, 0.0001780500000000 ] - [ -0.0001092000000000, 0.0000319000000000, 0.0007827900000000 ] - [ 0.0003239100000000, -0.0002680000000000, 0.0001780500000000 ] - [ 0.0003406000000000, 0.0000222500000000, -0.0006585800000000 ] - [ 0.0025057900000000, 0.0000712900000000, -0.0007086200000000 ] - [ 0.0003406000000000, -0.0000222500000000, -0.0006585800000000 ] - [ 0.0025057900000000, -0.0000712900000000, -0.0007086200000000 ] - [ 0.0002120600000000, -0.0082968300000000, 0.0006297800000000 ] - [ -0.0003720600000000, -0.0078929400000000, 0.0001950600000000 ] - [ 0.0000570600000000, -0.0079335500000000, 0.0002184300000000 ] - [ -0.0002955000000000, -0.0079574900000000, 0.0002178900000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011985100000000, -0.0003638100000000, -0.0002356500000000 ] - [ -0.0007515100000000, 0.0008013800000000, 0.0002082800000000 ] - [ -0.0011985100000000, 0.0003638100000000, -0.0002356500000000 ] - [ -0.0007515100000000, -0.0008013800000000, 0.0002082800000000 ] - [ 0.0198238000000000, 0.0000000000000000, -0.0015631000000000 ] - [ -0.0004315800000000, 0.0000000000000000, -0.0003488800000000 ] - [ 0.0005870400000000, 0.0000000000000000, -0.0002676800000000 ] - [ -0.0001779900000000, 0.0000000000000000, -0.0003779900000000 ] - [ 0.0002334500000000, 0.0000000000000000, -0.0000035800000000 ] - [ 0.0013744300000000, 0.0000000000000000, -0.0004012300000000 ] - [ 0.0003847800000000, 0.0000000000000000, -0.0000009200000000 ] - [ 0.0008607700000000, 0.0000000000000000, -0.0001180500000000 ] - [ 0.0000827800000000, 0.0000000000000000, -0.0013868200000000 ] - [ -0.0001670900000000, 0.0000000000000000, 0.0003883900000000 ] - [ 0.0006297400000000, 0.0000000000000000, -0.0001254000000000 ] - [ 0.0004750700000000, 0.0000000000000000, 0.0000458100000000 ] - [ 0.0002096600000000, -0.0002836600000000, 0.0002239600000000 ] - [ -0.0009436300000000, 0.0000245500000000, 0.0000139900000000 ] - [ 0.0002096600000000, 0.0002836600000000, 0.0002239600000000 ] - [ -0.0009436300000000, -0.0000245500000000, 0.0000139900000000 ] - [ -0.0003949700000000, -0.0000171700000000, 0.0003707000000000 ] - [ 0.0004546300000000, 0.0000554800000000, 0.0003357500000000 ] - [ -0.0003949700000000, 0.0000171700000000, 0.0003707000000000 ] - [ 0.0004546300000000, -0.0000554800000000, 0.0003357500000000 ] - [ -0.0010934100000000, 0.0000000000000000, 0.0010700700000000 ] - [ -0.0011008400000000, 0.0000000000000000, -0.0003009600000000 ] - [ -0.0000089500000000, 0.0000000000000000, 0.0005007700000000 ] - [ -0.0000086600000000, 0.0000000000000000, 0.0004028000000000 ] - [ -0.0001342100000000, -0.0001008700000000, -0.0004167100000000 ] - [ -0.0002715700000000, 0.0001223900000000, -0.0003943400000000 ] - [ -0.0001342100000000, 0.0001008700000000, -0.0004167100000000 ] - [ -0.0002715700000000, -0.0001223900000000, -0.0003943400000000 ] - [ 0.0013263700000000, -0.0024322400000000, -0.0003175500000000 ] - [ -0.0011710500000000, 0.0003105500000000, 0.0010915200000000 ] - [ 0.0013263700000000, 0.0024322400000000, -0.0003175500000000 ] - [ -0.0011710500000000, -0.0003105500000000, 0.0010915200000000 ] - [ -0.0010062000000000, -0.0001045000000000, -0.0008717800000000 ] - [ -0.0011682700000000, 0.0014066400000000, -0.0016273700000000 ] - [ -0.0010062000000000, 0.0001045000000000, -0.0008717800000000 ] - [ -0.0011682700000000, -0.0014066400000000, -0.0016273700000000 ] - [ -0.0000427700000000, 0.0000000000000000, -0.0013151100000000 ] - [ 0.0020515900000000, 0.0000000000000000, 0.0029247000000000 ] - [ 0.0002511400000000, 0.0000000000000000, -0.0009725400000000 ] - [ 0.0010497900000000, 0.0000000000000000, -0.0009822400000000 ] - [ 0.0002816100000000, 0.0000000000000000, 0.0024182800000000 ] - [ 0.0001464600000000, 0.0000000000000000, 0.0008769400000000 ] - [ 0.0007423000000000, 0.0000000000000000, 0.0009570300000000 ] - [ 0.0003903300000000, 0.0000000000000000, 0.0009295400000000 ] - [ 0.0001213100000000, -0.0079071400000000, -0.0001380200000000 ] - [ -0.0002542400000000, -0.0084207000000000, -0.0009267500000000 ] - [ 0.0000246800000000, -0.0080239800000000, -0.0002262300000000 ] - [ -0.0002585400000000, -0.0078351800000000, -0.0002226700000000 ] - [ -0.0033330700000000, 0.0074273400000000, 0.0006282500000000 ] - [ 0.0006760000000000, 0.0076600300000000, 0.0001606600000000 ] - [ -0.0000649900000000, 0.0073236100000000, 0.0002484500000000 ] - [ 0.0002983100000000, 0.0080496000000000, 0.0002322000000000 ] - [ -0.0001144500000000, 0.0003754700000000, -0.0001162400000000 ] - [ 0.0002932300000000, -0.0001016100000000, -0.0007612900000000 ] - [ -0.0001144500000000, -0.0003754700000000, -0.0001162400000000 ] - [ 0.0002932300000000, 0.0001016100000000, -0.0007612900000000 ] - [ -0.0033330700000000, -0.0074273400000000, 0.0006282500000000 ] - [ 0.0006760000000000, -0.0076600300000000, 0.0001606600000000 ] - [ -0.0000649900000000, -0.0073236100000000, 0.0002484500000000 ] - [ 0.0002983100000000, -0.0080496000000000, 0.0002322000000000 ] - [ -0.0006018400000000, 0.0000000000000000, -0.0008970900000000 ] - [ -0.0004911000000000, 0.0000000000000000, -0.0005490800000000 ] - [ -0.0008880600000000, 0.0000000000000000, -0.0006920800000000 ] - [ -0.0006955400000000, 0.0000000000000000, -0.0006409000000000 ] - [ 0.0000246800000000, 0.0080239800000000, -0.0002262300000000 ] - [ -0.0002585400000000, 0.0078351800000000, -0.0002226700000000 ] - [ 0.0001213100000000, 0.0079071400000000, -0.0001380200000000 ] - [ -0.0002542400000000, 0.0084207000000000, -0.0009267500000000 ] - [ 0.0010709100000000, 0.0001662800000000, 0.0004972700000000 ] - [ 0.0011972000000000, -0.0002177900000000, 0.0008027900000000 ] - [ 0.0010709100000000, -0.0001662800000000, 0.0004972700000000 ] - [ 0.0011972000000000, 0.0002177900000000, 0.0008027900000000 ] - [ 0.0004372100000000, -0.0080088800000000, -0.0003167000000000 ] - [ -0.0008454300000000, -0.0080278200000000, -0.0006925400000000 ] - [ 0.0003312600000000, -0.0078801500000000, -0.0002487600000000 ] - [ -0.0000887100000000, -0.0084193500000000, -0.0003149400000000 ] - [ -0.0003176700000000, 0.0079853200000000, 0.0002793700000000 ] - [ 0.0000309900000000, 0.0079563700000000, 0.0002771900000000 ] - [ -0.0004711000000000, 0.0076239900000000, -0.0001306600000000 ] - [ 0.0001076000000000, 0.0080201100000000, 0.0002997800000000 ] - [ -0.0010816300000000, 0.0000000000000000, -0.0002099700000000 ] - [ 0.0002386500000000, 0.0000000000000000, -0.0006859900000000 ] - [ -0.0002932600000000, 0.0000000000000000, -0.0007527800000000 ] - [ 0.0000798200000000, 0.0000000000000000, -0.0007418000000000 ] - [ 0.0005409300000000, 0.0000000000000000, 0.0010331300000000 ] - [ -0.0068292500000000, 0.0000000000000000, 0.0015740700000000 ] - [ 0.0000978500000000, 0.0000000000000000, 0.0007758200000000 ] - [ -0.0002096700000000, 0.0000000000000000, 0.0006708300000000 ] - [ -0.0030472200000000, 0.0000000000000000, 0.0001759200000000 ] - [ -0.0002595600000000, 0.0000000000000000, 0.0006996200000000 ] - [ -0.0012199200000000, 0.0000000000000000, 0.0006930300000000 ] - [ -0.0005283400000000, 0.0000000000000000, 0.0006683300000000 ] - [ 0.0004372100000000, 0.0080088800000000, -0.0003167000000000 ] - [ -0.0008454300000000, 0.0080278200000000, -0.0006925400000000 ] - [ 0.0003312600000000, 0.0078801500000000, -0.0002487600000000 ] - [ -0.0000887100000000, 0.0084193500000000, -0.0003149400000000 ] - [ 0.0002880200000000, 0.0000321400000000, 0.0006463000000000 ] - [ -0.0001440400000000, -0.0002677800000000, 0.0012499100000000 ] - [ 0.0002880200000000, -0.0000321400000000, 0.0006463000000000 ] - [ -0.0001440400000000, 0.0002677800000000, 0.0012499100000000 ] - [ 0.0013309200000000, -0.0000226400000000, -0.0006979100000000 ] - [ -0.0008389500000000, -0.0000669200000000, -0.0006457200000000 ] - [ 0.0013309200000000, 0.0000226400000000, -0.0006979100000000 ] - [ -0.0008389500000000, 0.0000669200000000, -0.0006457200000000 ] - [ -0.0004711000000000, -0.0076239900000000, -0.0001306600000000 ] - [ 0.0001076000000000, -0.0080201100000000, 0.0002997800000000 ] - [ -0.0003176700000000, -0.0079853200000000, 0.0002793700000000 ] - [ 0.0000309900000000, -0.0079563700000000, 0.0002771900000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001239500000000, 0.0001582200000000, 0.0001154100000000 ] - [ -0.0013692100000000, 0.0001467600000000, 0.0002283100000000 ] - [ -0.0010554900000000, 0.0001592700000000, -0.0001585100000000 ] - [ 0.0001841900000000, 0.0001488400000000, -0.0002699100000000 ] - [ 0.0000442600000000, -0.0062917900000000, -0.0003457100000000 ] - [ 0.0000932400000000, -0.0000893000000000, -0.0003742200000000 ] - [ 0.0000931000000000, 0.0010007300000000, -0.0003750800000000 ] - [ 0.0000931700000000, 0.0000875500000000, -0.0003743600000000 ] - [ 0.0005895100000000, -0.0000871100000000, -0.0000216300000000 ] - [ 0.0005905500000000, -0.0006661500000000, -0.0000215300000000 ] - [ 0.0005897200000000, 0.0000839800000000, -0.0000216200000000 ] - [ 0.0005894400000000, 0.0003566300000000, -0.0000217900000000 ] - [ 0.0005875500000000, -0.0008807300000000, 0.0000205400000000 ] - [ 0.0005912200000000, -0.0001151500000000, 0.0000207900000000 ] - [ 0.0005905200000000, 0.0004608400000000, 0.0000218500000000 ] - [ 0.0005894900000000, 0.0001275000000000, 0.0000214700000000 ] - [ -0.0002475800000000, 0.0004817400000000, -0.0008171900000000 ] - [ -0.0006655100000000, -0.0000013100000000, 0.0000047100000000 ] - [ -0.0009304400000000, 0.0004812800000000, 0.0008542200000000 ] - [ -0.0005136200000000, -0.0000010400000000, 0.0000386400000000 ] - [ -0.0000757000000000, 0.0000008700000000, 0.0003815400000000 ] - [ -0.0001493100000000, 0.0000001400000000, 0.0008949100000000 ] - [ -0.0001102600000000, 0.0000011300000000, 0.0003670600000000 ] - [ -0.0000371600000000, 0.0000029600000000, -0.0001425400000000 ] - [ 0.0000916900000000, -0.0006465200000000, 0.0003740100000000 ] - [ 0.0000940200000000, -0.0006464800000000, 0.0003756400000000 ] - [ 0.0000935700000000, 0.0002955100000000, 0.0003739300000000 ] - [ 0.0000924800000000, 0.0002954700000000, 0.0003741300000000 ] - [ 0.0000077800000000, -0.0000033800000000, -0.0002861400000000 ] - [ -0.0002152000000000, 0.0000010200000000, -0.0004474400000000 ] - [ -0.0001937600000000, -0.0000025200000000, -0.0004619600000000 ] - [ 0.0000292700000000, 0.0000017800000000, -0.0003012400000000 ] - [ 0.0012789000000000, 0.0018354900000000, 0.0018957900000000 ] - [ -0.0006320900000000, 0.0000007500000000, 0.0009382100000000 ] - [ -0.0024784500000000, 0.0018315500000000, 0.0000052500000000 ] - [ -0.0005885000000000, 0.0000022600000000, 0.0009569100000000 ] - [ -0.0003505000000000, 0.0000106300000000, -0.0009586200000000 ] - [ -0.0012241200000000, 0.0012578800000000, -0.0015822700000000 ] - [ -0.0008713500000000, 0.0000113200000000, -0.0009360300000000 ] - [ 0.0000013600000000, 0.0012633200000000, -0.0003137400000000 ] - [ 0.0006105500000000, -0.0002298900000000, -0.0009479000000000 ] - [ 0.0006151600000000, -0.0009411900000000, -0.0009544900000000 ] - [ 0.0006106400000000, 0.0002286800000000, -0.0009474900000000 ] - [ 0.0006091300000000, 0.0005926800000000, -0.0009468400000000 ] - [ 0.0006096800000000, -0.0002163100000000, 0.0009514700000000 ] - [ 0.0006114200000000, -0.0001343200000000, 0.0009475100000000 ] - [ 0.0006118600000000, 0.0003696300000000, 0.0009469000000000 ] - [ 0.0006109300000000, 0.0001390300000000, 0.0009473800000000 ] - [ -0.0002399700000000, -0.0078027800000000, -0.0002607200000000 ] - [ -0.0000697000000000, -0.0076461400000000, -0.0002622500000000 ] - [ -0.0000381600000000, -0.0081053800000000, -0.0002581500000000 ] - [ -0.0002037800000000, -0.0082287600000000, -0.0002350500000000 ] - [ 0.0014588300000000, 0.0094235600000000, 0.0002525100000000 ] - [ 0.0001857900000000, 0.0080418200000000, 0.0002387100000000 ] - [ 0.0005799700000000, 0.0071602000000000, 0.0000919000000000 ] - [ 0.0000782700000000, 0.0078784500000000, 0.0002608900000000 ] - [ -0.0003172200000000, -0.0001676700000000, -0.0013958900000000 ] - [ 0.0001382100000000, 0.0000006500000000, -0.0007363400000000 ] - [ 0.0004890800000000, -0.0001690400000000, -0.0000516400000000 ] - [ 0.0000358000000000, -0.0000002100000000, -0.0007107000000000 ] - [ -0.0011345200000000, -0.0065229200000000, 0.0002697600000000 ] - [ 0.0000770200000000, -0.0078735800000000, 0.0002740300000000 ] - [ -0.0003193400000000, -0.0087529400000000, 0.0004201300000000 ] - [ 0.0001859700000000, -0.0080347500000000, 0.0002514500000000 ] - [ -0.0008292600000000, 0.0000963000000000, -0.0006723200000000 ] - [ -0.0008304500000000, 0.0001801600000000, -0.0006718500000000 ] - [ -0.0008298500000000, -0.0001126600000000, -0.0006714800000000 ] - [ -0.0008287200000000, -0.0001325500000000, -0.0006718500000000 ] - [ -0.0002266000000000, 0.0078073700000000, -0.0002530100000000 ] - [ -0.0000590500000000, 0.0076856300000000, -0.0002775100000000 ] - [ -0.0000237500000000, 0.0081110600000000, -0.0002511500000000 ] - [ -0.0001952000000000, 0.0082646300000000, -0.0002480500000000 ] - [ 0.0005853500000000, -0.0000356900000000, 0.0007909300000000 ] - [ 0.0013233200000000, -0.0001611900000000, 0.0007827000000000 ] - [ 0.0010740100000000, -0.0000360700000000, 0.0005522200000000 ] - [ 0.0003339500000000, -0.0001620200000000, 0.0005606400000000 ] - [ 0.0001991500000000, -0.0078802600000000, -0.0002613300000000 ] - [ 0.0003934300000000, -0.0073564000000000, 0.0001507600000000 ] - [ 0.0000733200000000, -0.0080370600000000, -0.0002642300000000 ] - [ 0.0002096900000000, -0.0085042100000000, -0.0001566300000000 ] - [ -0.0002054900000000, 0.0077135900000000, 0.0002045400000000 ] - [ -0.0001267400000000, 0.0078792100000000, 0.0002493400000000 ] - [ -0.0000351300000000, 0.0082338800000000, 0.0003494200000000 ] - [ -0.0001328200000000, 0.0080356400000000, 0.0002643100000000 ] - [ -0.0000893800000000, 0.0004919600000000, -0.0007198100000000 ] - [ -0.0000871600000000, 0.0000834800000000, -0.0007238100000000 ] - [ -0.0000872400000000, -0.0002745300000000, -0.0007227900000000 ] - [ -0.0000875100000000, -0.0000861700000000, -0.0007225900000000 ] - [ -0.0000871300000000, 0.0003035300000000, 0.0007234700000000 ] - [ -0.0000778000000000, 0.0007591500000000, 0.0007212800000000 ] - [ -0.0000878100000000, -0.0001668900000000, 0.0007222000000000 ] - [ -0.0000866700000000, -0.0003759800000000, 0.0007227600000000 ] - [ -0.0008306900000000, 0.0009095400000000, 0.0006677200000000 ] - [ -0.0008295700000000, 0.0000599000000000, 0.0006720700000000 ] - [ -0.0008285600000000, -0.0004857500000000, 0.0006713300000000 ] - [ -0.0008282800000000, -0.0000601000000000, 0.0006718700000000 ] - [ 0.0000643700000000, 0.0080338300000000, -0.0002512000000000 ] - [ -0.0001568300000000, 0.0085799900000000, -0.0006965000000000 ] - [ 0.0001902600000000, 0.0078760600000000, -0.0002478700000000 ] - [ 0.0000562600000000, 0.0074068600000000, -0.0003526800000000 ] - [ 0.0000255000000000, -0.0000006100000000, 0.0007561200000000 ] - [ 0.0000832300000000, -0.0001896700000000, 0.0011573900000000 ] - [ 0.0001482600000000, -0.0000009800000000, 0.0006910300000000 ] - [ 0.0000921600000000, -0.0001911500000000, 0.0002873900000000 ] - [ 0.0007908500000000, -0.0000001300000000, -0.0006736100000000 ] - [ 0.0005582900000000, -0.0012711500000000, -0.0015148700000000 ] - [ 0.0008678200000000, -0.0000002500000000, -0.0006695600000000 ] - [ 0.0010948100000000, -0.0012824400000000, 0.0001702800000000 ] - [ -0.0002278000000000, -0.0076785400000000, 0.0001616000000000 ] - [ -0.0001309900000000, -0.0078786100000000, 0.0002474600000000 ] - [ -0.0000580800000000, -0.0081998400000000, 0.0003073600000000 ] - [ -0.0001378700000000, -0.0080336600000000, 0.0002615400000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004393800000000, 0.0000428800000000, -0.0000403200000000 ] - [ -0.0008881000000000, 0.0003329200000000, -0.0003166600000000 ] - [ -0.0004393800000000, -0.0000428800000000, -0.0000403200000000 ] - [ -0.0008881000000000, -0.0003329200000000, -0.0003166600000000 ] - [ 0.0012649200000000, 0.0000000000000000, -0.0156663300000000 ] - [ 0.0000675100000000, 0.0000000000000000, -0.0004859100000000 ] - [ -0.0000128700000000, 0.0000000000000000, -0.0007428100000000 ] - [ 0.0000966900000000, 0.0000000000000000, -0.0004504800000000 ] - [ 0.0004732800000000, 0.0000000000000000, 0.0000122800000000 ] - [ 0.0009441400000000, 0.0000000000000000, 0.0013709000000000 ] - [ 0.0005951700000000, 0.0000000000000000, 0.0000104800000000 ] - [ 0.0005535200000000, 0.0000000000000000, 0.0001545300000000 ] - [ 0.0021069600000000, 0.0000000000000000, 0.0006280700000000 ] - [ 0.0001463900000000, 0.0000000000000000, 0.0001090600000000 ] - [ 0.0006713200000000, 0.0000000000000000, 0.0000955400000000 ] - [ 0.0005303200000000, 0.0000000000000000, 0.0000247100000000 ] - [ -0.0009077400000000, -0.0008957600000000, 0.0003686300000000 ] - [ -0.0004947600000000, -0.0000038900000000, 0.0000053300000000 ] - [ -0.0009077400000000, 0.0008957600000000, 0.0003686300000000 ] - [ -0.0004947600000000, 0.0000038900000000, 0.0000053300000000 ] - [ -0.0000895200000000, 0.0000072600000000, 0.0004614200000000 ] - [ -0.0000551300000000, 0.0005203700000000, 0.0010371200000000 ] - [ -0.0000895200000000, -0.0000072600000000, 0.0004614200000000 ] - [ -0.0000551300000000, -0.0005203700000000, 0.0010371200000000 ] - [ -0.0005787100000000, 0.0000000000000000, -0.0001718600000000 ] - [ 0.0007912300000000, 0.0000000000000000, -0.0001733700000000 ] - [ 0.0001213600000000, 0.0000000000000000, 0.0002152800000000 ] - [ 0.0002194800000000, 0.0000000000000000, 0.0002149200000000 ] - [ -0.0001353300000000, -0.0000875700000000, -0.0001415900000000 ] - [ -0.0001135900000000, 0.0000733700000000, -0.0000141500000000 ] - [ -0.0001353300000000, 0.0000875700000000, -0.0001415900000000 ] - [ -0.0001135900000000, -0.0000733700000000, -0.0000141500000000 ] - [ 0.0002444200000000, 0.0007084500000000, 0.0007600500000000 ] - [ -0.0006551500000000, 0.0000959200000000, 0.0008804400000000 ] - [ 0.0002444200000000, -0.0007084500000000, 0.0007600500000000 ] - [ -0.0006551500000000, -0.0000959200000000, 0.0008804400000000 ] - [ -0.0007993800000000, -0.0000425300000000, -0.0009642800000000 ] - [ 0.0000936000000000, -0.0016873400000000, 0.0000201700000000 ] - [ -0.0007993800000000, 0.0000425300000000, -0.0009642800000000 ] - [ 0.0000936000000000, 0.0016873400000000, 0.0000201700000000 ] - [ 0.0006539400000000, 0.0000000000000000, -0.0009040400000000 ] - [ -0.0032737200000000, 0.0000000000000000, 0.0009620700000000 ] - [ 0.0006434500000000, 0.0000000000000000, -0.0009394700000000 ] - [ 0.0004922100000000, 0.0000000000000000, -0.0009949600000000 ] - [ -0.0001134600000000, 0.0000000000000000, 0.0038505600000000 ] - [ 0.0008223800000000, 0.0000000000000000, 0.0010223400000000 ] - [ 0.0005552400000000, 0.0000000000000000, 0.0009985600000000 ] - [ 0.0007155700000000, 0.0000000000000000, 0.0010063900000000 ] - [ -0.0002174100000000, -0.0079850100000000, -0.0003537500000000 ] - [ 0.0005913500000000, -0.0085543700000000, -0.0007527600000000 ] - [ -0.0001771700000000, -0.0079453400000000, -0.0003000400000000 ] - [ -0.0000758600000000, -0.0078747100000000, -0.0003419700000000 ] - [ 0.0001773300000000, 0.0080955300000000, 0.0010939900000000 ] - [ 0.0002578000000000, 0.0078770000000000, 0.0003844200000000 ] - [ -0.0000373800000000, 0.0081597900000000, 0.0004332500000000 ] - [ 0.0001327200000000, 0.0080147000000000, 0.0003532300000000 ] - [ -0.0001601400000000, -0.0002039100000000, -0.0008682800000000 ] - [ 0.0002001200000000, -0.0000661200000000, -0.0007042200000000 ] - [ -0.0001601400000000, 0.0002039100000000, -0.0008682800000000 ] - [ 0.0002001200000000, 0.0000661200000000, -0.0007042200000000 ] - [ 0.0001773300000000, -0.0080955300000000, 0.0010939900000000 ] - [ 0.0002578000000000, -0.0078770000000000, 0.0003844200000000 ] - [ -0.0000373800000000, -0.0081597900000000, 0.0004332500000000 ] - [ 0.0001327200000000, -0.0080147000000000, 0.0003532300000000 ] - [ -0.0001280000000000, 0.0000000000000000, -0.0010864200000000 ] - [ -0.0011033300000000, 0.0000000000000000, -0.0009174200000000 ] - [ -0.0007841500000000, 0.0000000000000000, -0.0007004000000000 ] - [ -0.0009095100000000, 0.0000000000000000, -0.0007544400000000 ] - [ -0.0001771700000000, 0.0079453400000000, -0.0003000400000000 ] - [ -0.0000758600000000, 0.0078747100000000, -0.0003419700000000 ] - [ -0.0002174100000000, 0.0079850100000000, -0.0003537500000000 ] - [ 0.0005913500000000, 0.0085543700000000, -0.0007527600000000 ] - [ 0.0010623700000000, 0.0001189300000000, 0.0007242100000000 ] - [ 0.0002361200000000, 0.0002357800000000, 0.0005316000000000 ] - [ 0.0010623700000000, -0.0001189300000000, 0.0007242100000000 ] - [ 0.0002361200000000, -0.0002357800000000, 0.0005316000000000 ] - [ 0.0001938500000000, -0.0079737500000000, -0.0001944300000000 ] - [ 0.0005149700000000, -0.0077850500000000, 0.0007445800000000 ] - [ 0.0001628600000000, -0.0079099300000000, -0.0002033600000000 ] - [ 0.0001910100000000, -0.0074249700000000, -0.0001122900000000 ] - [ -0.0000946000000000, 0.0079974700000000, 0.0001068700000000 ] - [ -0.0001613500000000, 0.0079451000000000, 0.0001886500000000 ] - [ -0.0002927900000000, 0.0075031700000000, -0.0007797100000000 ] - [ -0.0001704200000000, 0.0079221600000000, 0.0001630800000000 ] - [ -0.0009199400000000, 0.0000000000000000, 0.0007558800000000 ] - [ -0.0001615000000000, 0.0000000000000000, -0.0007051500000000 ] - [ 0.0000021000000000, 0.0000000000000000, -0.0006978800000000 ] - [ -0.0001317100000000, 0.0000000000000000, -0.0007142300000000 ] - [ -0.0001979500000000, 0.0000000000000000, 0.0007819200000000 ] - [ -0.0014338500000000, 0.0000000000000000, 0.0023283800000000 ] - [ -0.0001400100000000, 0.0000000000000000, 0.0007357100000000 ] - [ -0.0000029800000000, 0.0000000000000000, 0.0008760100000000 ] - [ 0.0002074800000000, 0.0000000000000000, 0.0041919700000000 ] - [ -0.0008059000000000, 0.0000000000000000, 0.0006530500000000 ] - [ -0.0007998300000000, 0.0000000000000000, 0.0006076700000000 ] - [ -0.0008477900000000, 0.0000000000000000, 0.0006631200000000 ] - [ 0.0001938500000000, 0.0079737500000000, -0.0001944300000000 ] - [ 0.0005149700000000, 0.0077850500000000, 0.0007445800000000 ] - [ 0.0001628600000000, 0.0079099300000000, -0.0002033600000000 ] - [ 0.0001910100000000, 0.0074249700000000, -0.0001122900000000 ] - [ 0.0001263100000000, 0.0000271700000000, 0.0006642600000000 ] - [ 0.0000917800000000, 0.0002510100000000, 0.0000187600000000 ] - [ 0.0001263100000000, -0.0000271700000000, 0.0006642600000000 ] - [ 0.0000917800000000, -0.0002510100000000, 0.0000187600000000 ] - [ 0.0008539700000000, -0.0000175300000000, -0.0006484500000000 ] - [ 0.0006699100000000, -0.0007545900000000, -0.0002859100000000 ] - [ 0.0008539700000000, 0.0000175300000000, -0.0006484500000000 ] - [ 0.0006699100000000, 0.0007545900000000, -0.0002859100000000 ] - [ -0.0002927900000000, -0.0075031700000000, -0.0007797100000000 ] - [ -0.0001704200000000, -0.0079221600000000, 0.0001630800000000 ] - [ -0.0000946000000000, -0.0079974700000000, 0.0001068700000000 ] - [ -0.0001613500000000, -0.0079451000000000, 0.0001886500000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007443400000000, -0.0000439000000000, -0.0000027300000000 ] - [ -0.0002925000000000, -0.0003334300000000, 0.0002734800000000 ] - [ -0.0007443400000000, 0.0000439000000000, -0.0000027300000000 ] - [ -0.0002925000000000, 0.0003334300000000, 0.0002734800000000 ] - [ -0.0010384500000000, 0.0000000000000000, 0.0148955300000000 ] - [ 0.0001164600000000, 0.0000000000000000, -0.0002608800000000 ] - [ 0.0001977800000000, 0.0000000000000000, -0.0000039900000000 ] - [ 0.0000873500000000, 0.0000000000000000, -0.0002969100000000 ] - [ 0.0007080900000000, 0.0000000000000000, -0.0000544600000000 ] - [ 0.0002327500000000, 0.0000000000000000, -0.0014183000000000 ] - [ 0.0005857600000000, 0.0000000000000000, -0.0000526400000000 ] - [ 0.0006271500000000, 0.0000000000000000, -0.0001962200000000 ] - [ -0.0009146700000000, 0.0000000000000000, -0.0005869800000000 ] - [ 0.0010353500000000, 0.0000000000000000, -0.0000688600000000 ] - [ 0.0005101400000000, 0.0000000000000000, -0.0000546400000000 ] - [ 0.0006509400000000, 0.0000000000000000, 0.0000169800000000 ] - [ -0.0002727700000000, 0.0009010400000000, -0.0003263700000000 ] - [ -0.0006862200000000, 0.0000040500000000, 0.0000369500000000 ] - [ -0.0002727700000000, -0.0009010400000000, -0.0003263700000000 ] - [ -0.0006862200000000, -0.0000040500000000, 0.0000369500000000 ] - [ -0.0000948200000000, -0.0000069900000000, 0.0002857200000000 ] - [ -0.0001289700000000, -0.0005170800000000, -0.0002901400000000 ] - [ -0.0000948200000000, 0.0000069900000000, 0.0002857200000000 ] - [ -0.0001289700000000, 0.0005170800000000, -0.0002901400000000 ] - [ 0.0007639000000000, 0.0000000000000000, 0.0009237400000000 ] - [ -0.0006078100000000, 0.0000000000000000, 0.0009222000000000 ] - [ 0.0000622600000000, 0.0000000000000000, 0.0005326200000000 ] - [ -0.0000356400000000, 0.0000000000000000, 0.0005321900000000 ] - [ -0.0000481300000000, 0.0000886300000000, -0.0006059700000000 ] - [ -0.0000709900000000, -0.0000725800000000, -0.0007324800000000 ] - [ -0.0000481300000000, -0.0000886300000000, -0.0006059700000000 ] - [ -0.0000709900000000, 0.0000725800000000, -0.0007324800000000 ] - [ -0.0014627400000000, -0.0007141000000000, 0.0011223700000000 ] - [ -0.0005657600000000, -0.0000959600000000, 0.0010117600000000 ] - [ -0.0014627400000000, 0.0007141000000000, 0.0011223700000000 ] - [ -0.0005657600000000, 0.0000959600000000, 0.0010117600000000 ] - [ -0.0004223600000000, 0.0000423400000000, -0.0009276700000000 ] - [ -0.0013179300000000, 0.0016876900000000, -0.0019130100000000 ] - [ -0.0004223600000000, -0.0000423400000000, -0.0009276700000000 ] - [ -0.0013179300000000, -0.0016876900000000, -0.0019130100000000 ] - [ 0.0005659200000000, 0.0000000000000000, -0.0009918400000000 ] - [ 0.0044572200000000, 0.0000000000000000, -0.0028454700000000 ] - [ 0.0005775800000000, 0.0000000000000000, -0.0009532400000000 ] - [ 0.0007296200000000, 0.0000000000000000, -0.0008996000000000 ] - [ 0.0013372300000000, 0.0000000000000000, -0.0019626800000000 ] - [ 0.0003984300000000, 0.0000000000000000, 0.0008700400000000 ] - [ 0.0006667700000000, 0.0000000000000000, 0.0008949800000000 ] - [ 0.0005076700000000, 0.0000000000000000, 0.0008863000000000 ] - [ -0.0000430600000000, -0.0079370500000000, -0.0001432800000000 ] - [ -0.0008467300000000, -0.0073698300000000, 0.0002536700000000 ] - [ -0.0000865300000000, -0.0079682300000000, -0.0001936900000000 ] - [ -0.0001885100000000, -0.0080383700000000, -0.0001520500000000 ] - [ 0.0000762300000000, 0.0078238500000000, -0.0005937500000000 ] - [ 0.0000056000000000, 0.0080376800000000, 0.0001114200000000 ] - [ 0.0002980400000000, 0.0077590600000000, 0.0000662500000000 ] - [ 0.0001308400000000, 0.0078997200000000, 0.0001426200000000 ] - [ 0.0003349600000000, 0.0002029700000000, -0.0005660600000000 ] - [ -0.0000228700000000, 0.0000662700000000, -0.0007285800000000 ] - [ 0.0003349600000000, -0.0002029700000000, -0.0005660600000000 ] - [ -0.0000228700000000, -0.0000662700000000, -0.0007285800000000 ] - [ 0.0000762300000000, -0.0078238500000000, -0.0005937500000000 ] - [ 0.0000056000000000, -0.0080376800000000, 0.0001114200000000 ] - [ 0.0002980400000000, -0.0077590600000000, 0.0000662500000000 ] - [ 0.0001308400000000, -0.0078997200000000, 0.0001426200000000 ] - [ -0.0015438700000000, 0.0000000000000000, -0.0002694500000000 ] - [ -0.0005588900000000, 0.0000000000000000, -0.0004385100000000 ] - [ -0.0008849600000000, 0.0000000000000000, -0.0006554200000000 ] - [ -0.0007511600000000, 0.0000000000000000, -0.0006030900000000 ] - [ -0.0000865300000000, 0.0079682300000000, -0.0001936900000000 ] - [ -0.0001885100000000, 0.0080383700000000, -0.0001520500000000 ] - [ -0.0000430600000000, 0.0079370500000000, -0.0001432800000000 ] - [ -0.0008467300000000, 0.0073698300000000, 0.0002536700000000 ] - [ 0.0006055800000000, -0.0001195000000000, 0.0006309300000000 ] - [ 0.0014291200000000, -0.0002365100000000, 0.0008248400000000 ] - [ 0.0006055800000000, 0.0001195000000000, 0.0006309300000000 ] - [ 0.0014291200000000, 0.0002365100000000, 0.0008248400000000 ] - [ 0.0000681400000000, -0.0079430600000000, -0.0003024000000000 ] - [ -0.0002936000000000, -0.0081733300000000, -0.0012827800000000 ] - [ 0.0000993800000000, -0.0080062900000000, -0.0002925900000000 ] - [ 0.0000731600000000, -0.0084887800000000, -0.0003828500000000 ] - [ -0.0001671100000000, 0.0079191600000000, 0.0003899900000000 ] - [ -0.0001052300000000, 0.0079640400000000, 0.0003030600000000 ] - [ 0.0000307600000000, 0.0084161900000000, 0.0012775900000000 ] - [ -0.0000942300000000, 0.0079897600000000, 0.0003309300000000 ] - [ 0.0008330500000000, 0.0000000000000000, -0.0023483600000000 ] - [ -0.0000165400000000, 0.0000000000000000, -0.0007239900000000 ] - [ -0.0001789500000000, 0.0000000000000000, -0.0007373700000000 ] - [ -0.0000500000000000, 0.0000000000000000, -0.0007092700000000 ] - [ 0.0000250000000000, 0.0000000000000000, 0.0006592900000000 ] - [ 0.0012417000000000, 0.0000000000000000, -0.0008787700000000 ] - [ -0.0000390500000000, 0.0000000000000000, 0.0006920300000000 ] - [ -0.0001756200000000, 0.0000000000000000, 0.0005550200000000 ] - [ -0.0018721700000000, 0.0000000000000000, -0.0025816900000000 ] - [ -0.0008652600000000, 0.0000000000000000, 0.0007034200000000 ] - [ -0.0008654000000000, 0.0000000000000000, 0.0007496400000000 ] - [ -0.0008136600000000, 0.0000000000000000, 0.0006937200000000 ] - [ 0.0000681400000000, 0.0079430600000000, -0.0003024000000000 ] - [ -0.0002936000000000, 0.0081733300000000, -0.0012827800000000 ] - [ 0.0000993800000000, 0.0080062900000000, -0.0002925900000000 ] - [ 0.0000731600000000, 0.0084887800000000, -0.0003828500000000 ] - [ 0.0000505100000000, -0.0000270500000000, 0.0007694500000000 ] - [ 0.0000889500000000, -0.0002512900000000, 0.0014078000000000 ] - [ 0.0000505100000000, 0.0000270500000000, 0.0007694500000000 ] - [ 0.0000889500000000, 0.0002512900000000, 0.0014078000000000 ] - [ 0.0008112300000000, 0.0000170600000000, -0.0007073100000000 ] - [ 0.0009998800000000, 0.0007574600000000, -0.0010626700000000 ] - [ 0.0008112300000000, -0.0000170600000000, -0.0007073100000000 ] - [ 0.0009998800000000, -0.0007574600000000, -0.0010626700000000 ] - [ 0.0000307600000000, -0.0084161900000000, 0.0012775900000000 ] - [ -0.0000942300000000, -0.0079897600000000, 0.0003309300000000 ] - [ -0.0001671100000000, -0.0079191600000000, 0.0003899900000000 ] - [ -0.0001052300000000, -0.0079640400000000, 0.0003030600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0053731700000000, 0.0000000000000000, 0.0003836800000000 ] - [ 0.0031195300000000, 0.0000000000000000, -0.0002918700000000 ] - [ -0.0004211700000000, 0.0000000000000000, 0.0000283300000000 ] - [ -0.0005121500000000, 0.0000000000000000, 0.0000409000000000 ] - [ -0.0018529300000000, 0.0018765100000000, 0.0004803800000000 ] - [ 0.0006492700000000, -0.0000216900000000, -0.0004177000000000 ] - [ -0.0018529300000000, -0.0018765100000000, 0.0004803800000000 ] - [ 0.0006492700000000, 0.0000216900000000, -0.0004177000000000 ] - [ 0.0009224500000000, -0.0000812400000000, -0.0000290300000000 ] - [ 0.0001129700000000, 0.0002195500000000, 0.0000287900000000 ] - [ 0.0009224500000000, 0.0000812400000000, -0.0000290300000000 ] - [ 0.0001129700000000, -0.0002195500000000, 0.0000287900000000 ] - [ 0.0001781100000000, -0.0013516700000000, 0.0008456800000000 ] - [ 0.0012082000000000, 0.0001925100000000, -0.0000320100000000 ] - [ 0.0001781100000000, 0.0013516700000000, 0.0008456800000000 ] - [ 0.0012082000000000, -0.0001925100000000, -0.0000320100000000 ] - [ -0.0019649400000000, 0.0000000000000000, 0.0005380100000000 ] - [ -0.0000308000000000, 0.0000000000000000, 0.0000192700000000 ] - [ -0.0010246200000000, 0.0000000000000000, -0.0000297600000000 ] - [ -0.0002668700000000, 0.0000000000000000, 0.0000042900000000 ] - [ 0.0005574100000000, 0.0000000000000000, 0.0004163500000000 ] - [ -0.0015299200000000, 0.0000000000000000, -0.0034874700000000 ] - [ 0.0002630400000000, 0.0000000000000000, 0.0004057500000000 ] - [ -0.0005344100000000, 0.0000000000000000, 0.0002537700000000 ] - [ 0.0006456000000000, -0.0006122000000000, -0.0003315000000000 ] - [ 0.0004838000000000, 0.0002603600000000, 0.0005611200000000 ] - [ 0.0006456000000000, 0.0006122000000000, -0.0003315000000000 ] - [ 0.0004838000000000, -0.0002603600000000, 0.0005611200000000 ] - [ 0.0002329300000000, 0.0000000000000000, 0.0003517400000000 ] - [ 0.0003689600000000, 0.0000000000000000, -0.0005848100000000 ] - [ -0.0002267800000000, 0.0000000000000000, -0.0003165200000000 ] - [ 0.0001249300000000, 0.0000000000000000, -0.0004773900000000 ] - [ -0.1018795400000000, 0.0000000000000000, 0.0018634500000000 ] - [ 0.0006713600000000, 0.0000000000000000, 0.0009656600000000 ] - [ -0.0019298900000000, 0.0000000000000000, 0.0016063700000000 ] - [ 0.0000048800000000, 0.0000000000000000, 0.0008745300000000 ] - [ 0.0000375400000000, 0.0000000000000000, -0.0010896900000000 ] - [ 0.0000366700000000, 0.0000000000000000, -0.0001774400000000 ] - [ -0.0005044000000000, 0.0000000000000000, -0.0010352600000000 ] - [ -0.0005048900000000, 0.0000000000000000, -0.0008305600000000 ] - [ 0.0014136100000000, -0.0004813400000000, -0.0007561300000000 ] - [ 0.0005173500000000, 0.0013186900000000, -0.0015084700000000 ] - [ 0.0014136100000000, 0.0004813400000000, -0.0007561300000000 ] - [ 0.0005173500000000, -0.0013186900000000, -0.0015084700000000 ] - [ 0.0003099600000000, -0.0002026200000000, 0.0007471900000000 ] - [ 0.0011072700000000, 0.0000416200000000, 0.0009486500000000 ] - [ 0.0003099600000000, 0.0002026200000000, 0.0007471900000000 ] - [ 0.0011072700000000, -0.0000416200000000, 0.0009486500000000 ] - [ -0.0007307900000000, -0.0075893800000000, -0.0004967300000000 ] - [ -0.0005964000000000, -0.0086108600000000, 0.0003544900000000 ] - [ -0.0002779500000000, -0.0081739500000000, -0.0003744100000000 ] - [ -0.0002228800000000, -0.0075661600000000, -0.0000485800000000 ] - [ 0.0124638200000000, -0.0114404200000000, -0.0102704700000000 ] - [ -0.0005608400000000, 0.0079188900000000, 0.0002430800000000 ] - [ 0.0006675600000000, 0.0072640100000000, -0.0000092200000000 ] - [ -0.0002173800000000, 0.0080765800000000, 0.0002761000000000 ] - [ 0.0096181400000000, 0.0000000000000000, 0.0172334400000000 ] - [ -0.0005938600000000, 0.0000000000000000, -0.0007351600000000 ] - [ 0.0004124600000000, 0.0000000000000000, -0.0009847500000000 ] - [ -0.0002007900000000, 0.0000000000000000, -0.0007442500000000 ] - [ 0.0006675600000000, -0.0072640100000000, -0.0000092200000000 ] - [ -0.0002173800000000, -0.0080765800000000, 0.0002761000000000 ] - [ 0.0124638200000000, 0.0114404200000000, -0.0102704700000000 ] - [ -0.0005608400000000, -0.0079188900000000, 0.0002430800000000 ] - [ -0.0006553400000000, 0.0001132800000000, -0.0006286200000000 ] - [ -0.0011997000000000, -0.0000952000000000, -0.0006561300000000 ] - [ -0.0006553400000000, -0.0001132800000000, -0.0006286200000000 ] - [ -0.0011997000000000, 0.0000952000000000, -0.0006561300000000 ] - [ -0.0007307900000000, 0.0075893800000000, -0.0004967300000000 ] - [ -0.0005964000000000, 0.0086108600000000, 0.0003544900000000 ] - [ -0.0002779500000000, 0.0081739500000000, -0.0003744100000000 ] - [ -0.0002228800000000, 0.0075661600000000, -0.0000485800000000 ] - [ 0.0005638200000000, 0.0000000000000000, 0.0011424700000000 ] - [ 0.0003029200000000, 0.0000000000000000, 0.0005256200000000 ] - [ 0.0008287700000000, 0.0000000000000000, 0.0007608000000000 ] - [ 0.0007045000000000, 0.0000000000000000, 0.0006484100000000 ] - [ -0.0000781600000000, -0.0078921000000000, -0.0001912300000000 ] - [ 0.0002654000000000, -0.0081171200000000, -0.0003627600000000 ] - [ -0.0002600300000000, -0.0080548800000000, -0.0001616400000000 ] - [ -0.0000742800000000, -0.0076420100000000, -0.0012035600000000 ] - [ 0.0004595400000000, 0.0078351700000000, 0.0000824700000000 ] - [ -0.0004689200000000, 0.0079455700000000, 0.0002375900000000 ] - [ 0.0001908400000000, 0.0081080800000000, 0.0004143500000000 ] - [ -0.0003895600000000, 0.0079037600000000, 0.0002194600000000 ] - [ 0.0004047300000000, 0.0001257300000000, -0.0004053300000000 ] - [ -0.0003977600000000, -0.0000193500000000, -0.0006886900000000 ] - [ 0.0004047300000000, -0.0001257300000000, -0.0004053300000000 ] - [ -0.0003977600000000, 0.0000193500000000, -0.0006886900000000 ] - [ -0.0005941800000000, 0.0003674100000000, 0.0005747400000000 ] - [ -0.0004074000000000, -0.0008832500000000, 0.0007749400000000 ] - [ -0.0005941800000000, -0.0003674100000000, 0.0005747400000000 ] - [ -0.0004074000000000, 0.0008832500000000, 0.0007749400000000 ] - [ 0.0000925700000000, -0.0009887400000000, 0.0010997400000000 ] - [ -0.0015217500000000, 0.0000572300000000, 0.0006666600000000 ] - [ 0.0000925700000000, 0.0009887400000000, 0.0010997400000000 ] - [ -0.0015217500000000, -0.0000572300000000, 0.0006666600000000 ] - [ -0.0002600300000000, 0.0080548800000000, -0.0001616400000000 ] - [ -0.0000742800000000, 0.0076420100000000, -0.0012035600000000 ] - [ -0.0000781600000000, 0.0078921000000000, -0.0001912300000000 ] - [ 0.0002654000000000, 0.0081171200000000, -0.0003627600000000 ] - [ -0.0002672500000000, 0.0000000000000000, 0.0007833900000000 ] - [ 0.0002599000000000, 0.0000000000000000, 0.0005642400000000 ] - [ -0.0000643000000000, 0.0000000000000000, 0.0007670200000000 ] - [ 0.0002140700000000, 0.0000000000000000, 0.0007014600000000 ] - [ -0.0003145900000000, 0.0000000000000000, -0.0006551500000000 ] - [ 0.0639168000000000, 0.0000000000000000, 0.0020612400000000 ] - [ 0.0003150200000000, 0.0000000000000000, -0.0006532800000000 ] - [ 0.0016707500000000, 0.0000000000000000, -0.0008131900000000 ] - [ 0.0004595400000000, -0.0078351700000000, 0.0000824700000000 ] - [ -0.0004689200000000, -0.0079455700000000, 0.0002375900000000 ] - [ 0.0001908400000000, -0.0081080800000000, 0.0004143500000000 ] - [ -0.0003895600000000, -0.0079037600000000, 0.0002194600000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0064561100000000, 0.0000000000000000, -0.0004208400000000 ] - [ -0.0042985100000000, 0.0000000000000000, 0.0002490200000000 ] - [ -0.0007593600000000, 0.0000000000000000, -0.0000700500000000 ] - [ -0.0006677800000000, 0.0000000000000000, -0.0000826300000000 ] - [ 0.0020404800000000, -0.0018805000000000, -0.0012283300000000 ] - [ -0.0004631500000000, 0.0000216900000000, -0.0003292600000000 ] - [ 0.0020404800000000, 0.0018805000000000, -0.0012283300000000 ] - [ -0.0004631500000000, -0.0000216900000000, -0.0003292600000000 ] - [ 0.0002581200000000, 0.0000813100000000, -0.0000131200000000 ] - [ 0.0010676700000000, -0.0002197700000000, -0.0000710600000000 ] - [ 0.0002581200000000, -0.0000813100000000, -0.0000131200000000 ] - [ 0.0010676700000000, 0.0002197700000000, -0.0000710600000000 ] - [ 0.0010005600000000, 0.0013524500000000, -0.0008060900000000 ] - [ -0.0000271800000000, -0.0001923100000000, 0.0000724900000000 ] - [ 0.0010005600000000, -0.0013524500000000, -0.0008060900000000 ] - [ -0.0000271800000000, 0.0001923100000000, 0.0000724900000000 ] - [ 0.0007874600000000, 0.0000000000000000, -0.0004952200000000 ] - [ -0.0011485300000000, 0.0000000000000000, 0.0000216100000000 ] - [ -0.0001547600000000, 0.0000000000000000, 0.0000710800000000 ] - [ -0.0009125400000000, 0.0000000000000000, 0.0000365000000000 ] - [ -0.0007419800000000, 0.0000000000000000, 0.0003298300000000 ] - [ 0.0013439300000000, 0.0000000000000000, 0.0042450300000000 ] - [ -0.0004480300000000, 0.0000000000000000, 0.0003397600000000 ] - [ 0.0003495000000000, 0.0000000000000000, 0.0004916700000000 ] - [ -0.0004611700000000, 0.0006132400000000, 0.0010792900000000 ] - [ -0.0002981200000000, -0.0002602800000000, 0.0001844400000000 ] - [ -0.0004611700000000, -0.0006132400000000, 0.0010792900000000 ] - [ -0.0002981200000000, 0.0002602800000000, 0.0001844400000000 ] - [ -0.0004188700000000, 0.0000000000000000, -0.0011012300000000 ] - [ -0.0005543100000000, 0.0000000000000000, -0.0001620300000000 ] - [ 0.0000424200000000, 0.0000000000000000, -0.0004298400000000 ] - [ -0.0003100100000000, 0.0000000000000000, -0.0002692800000000 ] - [ 0.1043927200000000, 0.0000000000000000, 0.0003565400000000 ] - [ -0.0018955100000000, 0.0000000000000000, 0.0009292100000000 ] - [ 0.0007118000000000, 0.0000000000000000, 0.0002867300000000 ] - [ -0.0012244100000000, 0.0000000000000000, 0.0010204500000000 ] - [ -0.0012588600000000, 0.0000000000000000, -0.0008065300000000 ] - [ -0.0012589400000000, 0.0000000000000000, -0.0017186100000000 ] - [ -0.0007169900000000, 0.0000000000000000, -0.0008596300000000 ] - [ -0.0007167800000000, 0.0000000000000000, -0.0010650600000000 ] - [ -0.0001926300000000, 0.0004804400000000, -0.0011399300000000 ] - [ 0.0007027400000000, -0.0013192300000000, -0.0003875300000000 ] - [ -0.0001926300000000, -0.0004804400000000, -0.0011399300000000 ] - [ 0.0007027400000000, 0.0013192300000000, -0.0003875300000000 ] - [ 0.0009124500000000, 0.0002026900000000, 0.0011475800000000 ] - [ 0.0001144800000000, -0.0000415400000000, 0.0009452000000000 ] - [ 0.0009124500000000, -0.0002026900000000, 0.0011475800000000 ] - [ 0.0001144800000000, 0.0000415400000000, 0.0009452000000000 ] - [ 0.0004699800000000, -0.0083274400000000, -0.0000125100000000 ] - [ 0.0003359900000000, -0.0073062100000000, -0.0008606600000000 ] - [ 0.0000184900000000, -0.0077452000000000, -0.0001330600000000 ] - [ -0.0000387300000000, -0.0083508100000000, -0.0004581300000000 ] - [ -0.0122517500000000, 0.0270798400000000, 0.0106272800000000 ] - [ 0.0008204100000000, 0.0080015400000000, 0.0002627400000000 ] - [ -0.0004075900000000, 0.0086557700000000, 0.0005154400000000 ] - [ 0.0004800600000000, 0.0078405700000000, 0.0002289100000000 ] - [ -0.0095332800000000, 0.0000000000000000, -0.0185203200000000 ] - [ 0.0007653800000000, 0.0000000000000000, -0.0007114300000000 ] - [ -0.0002395600000000, 0.0000000000000000, -0.0004615800000000 ] - [ 0.0003750900000000, 0.0000000000000000, -0.0006991100000000 ] - [ -0.0004075900000000, -0.0086557700000000, 0.0005154400000000 ] - [ 0.0004800600000000, -0.0078405700000000, 0.0002289100000000 ] - [ -0.0122517500000000, -0.0270798400000000, 0.0106272800000000 ] - [ 0.0008204100000000, -0.0080015400000000, 0.0002627400000000 ] - [ -0.0010178700000000, -0.0001130100000000, -0.0007175600000000 ] - [ -0.0004780600000000, 0.0000947600000000, -0.0006896300000000 ] - [ -0.0010178700000000, 0.0001130100000000, -0.0007175600000000 ] - [ -0.0004780600000000, -0.0000947600000000, -0.0006896300000000 ] - [ 0.0004699800000000, 0.0083274400000000, -0.0000125100000000 ] - [ 0.0003359900000000, 0.0073062100000000, -0.0008606600000000 ] - [ 0.0000184900000000, 0.0077452000000000, -0.0001330600000000 ] - [ -0.0000387300000000, 0.0083508100000000, -0.0004581300000000 ] - [ 0.0011141700000000, 0.0000000000000000, 0.0002032200000000 ] - [ 0.0013780100000000, 0.0000000000000000, 0.0008197200000000 ] - [ 0.0008439700000000, 0.0000000000000000, 0.0005835100000000 ] - [ 0.0009721200000000, 0.0000000000000000, 0.0006971300000000 ] - [ 0.0003411500000000, -0.0080237700000000, -0.0003145500000000 ] - [ -0.0000044800000000, -0.0078015000000000, -0.0001443300000000 ] - [ 0.0005206400000000, -0.0078652000000000, -0.0003454800000000 ] - [ 0.0003358900000000, -0.0082795800000000, 0.0006974100000000 ] - [ -0.0007205700000000, 0.0080812700000000, 0.0004220100000000 ] - [ 0.0002097100000000, 0.0079746500000000, 0.0002689600000000 ] - [ -0.0004515200000000, 0.0078093500000000, 0.0000908500000000 ] - [ 0.0001302900000000, 0.0080175200000000, 0.0002864400000000 ] - [ -0.0005780700000000, -0.0001256700000000, -0.0010384400000000 ] - [ 0.0002257300000000, 0.0000194900000000, -0.0007577900000000 ] - [ -0.0005780700000000, 0.0001256700000000, -0.0010384400000000 ] - [ 0.0002257300000000, -0.0000194900000000, -0.0007577900000000 ] - [ 0.0004219200000000, -0.0003653800000000, 0.0008686400000000 ] - [ 0.0002350400000000, 0.0008833200000000, 0.0006668900000000 ] - [ 0.0004219200000000, 0.0003653800000000, 0.0008686400000000 ] - [ 0.0002350400000000, -0.0008833200000000, 0.0006668900000000 ] - [ -0.0017646600000000, 0.0009912500000000, 0.0002446600000000 ] - [ -0.0001497000000000, -0.0000569200000000, 0.0006788900000000 ] - [ -0.0017646600000000, -0.0009912500000000, 0.0002446600000000 ] - [ -0.0001497000000000, 0.0000569200000000, 0.0006788900000000 ] - [ 0.0005206400000000, 0.0078652000000000, -0.0003454800000000 ] - [ 0.0003358900000000, 0.0082795800000000, 0.0006974100000000 ] - [ 0.0003411500000000, 0.0080237700000000, -0.0003145500000000 ] - [ -0.0000044800000000, 0.0078015000000000, -0.0001443300000000 ] - [ 0.0004416300000000, 0.0000000000000000, 0.0006601900000000 ] - [ -0.0000868000000000, 0.0000000000000000, 0.0008825500000000 ] - [ 0.0002390300000000, 0.0000000000000000, 0.0006750700000000 ] - [ -0.0000409800000000, 0.0000000000000000, 0.0007434400000000 ] - [ 0.0019869000000000, 0.0000000000000000, -0.0006926400000000 ] - [ -0.0659340100000000, 0.0000000000000000, -0.0035297200000000 ] - [ 0.0013571100000000, 0.0000000000000000, -0.0006940400000000 ] - [ 0.0000026300000000, 0.0000000000000000, -0.0005337600000000 ] - [ -0.0007205700000000, -0.0080812700000000, 0.0004220100000000 ] - [ 0.0002097100000000, -0.0079746500000000, 0.0002689600000000 ] - [ -0.0004515200000000, -0.0078093500000000, 0.0000908500000000 ] - [ 0.0001302900000000, -0.0080175200000000, 0.0002864400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005968300000000, -0.0033293000000000, -0.0000188600000000 ] - [ -0.0005889200000000, -0.0000603400000000, -0.0000203300000000 ] - [ -0.0005901700000000, 0.0008646400000000, -0.0000203400000000 ] - [ -0.0005903800000000, 0.0002520900000000, -0.0000204600000000 ] - [ 0.0025252400000000, 0.0018353200000000, 0.0003335100000000 ] - [ -0.0002169600000000, 0.0000084300000000, -0.0002770700000000 ] - [ -0.0023446600000000, 0.0018456000000000, -0.0010894100000000 ] - [ 0.0004030800000000, 0.0000081400000000, -0.0004693800000000 ] - [ 0.0004565600000000, 0.0000151100000000, 0.0000025600000000 ] - [ 0.0008286700000000, 0.0000012500000000, 0.0000345700000000 ] - [ 0.0007234400000000, 0.0000148700000000, -0.0000434700000000 ] - [ 0.0003517600000000, 0.0000004700000000, -0.0000749300000000 ] - [ -0.0002989200000000, 0.0016928500000000, -0.0021898800000000 ] - [ 0.0006351100000000, 0.0000003800000000, 0.0000178700000000 ] - [ 0.0014894200000000, 0.0017018200000000, 0.0022372600000000 ] - [ 0.0005449300000000, -0.0000001000000000, 0.0000238500000000 ] - [ -0.0005896800000000, -0.0012039800000000, 0.0000222300000000 ] - [ -0.0005898900000000, -0.0001556900000000, 0.0000210200000000 ] - [ -0.0005895800000000, 0.0006492300000000, 0.0000211100000000 ] - [ -0.0005900100000000, 0.0001442200000000, 0.0000210800000000 ] - [ -0.0000932100000000, -0.0002287700000000, 0.0003738400000000 ] - [ -0.0000904200000000, -0.0009396900000000, 0.0003717500000000 ] - [ -0.0000930500000000, 0.0002297000000000, 0.0003738800000000 ] - [ -0.0000927900000000, 0.0005940600000000, 0.0003744200000000 ] - [ -0.0013156600000000, 0.0012616300000000, 0.0020624600000000 ] - [ 0.0001976700000000, 0.0000122800000000, 0.0004163900000000 ] - [ 0.0015004600000000, 0.0012624500000000, -0.0013123500000000 ] - [ -0.0000115800000000, 0.0000118500000000, 0.0003311200000000 ] - [ -0.0000943500000000, -0.0002093900000000, -0.0003755400000000 ] - [ -0.0000930200000000, -0.0001275200000000, -0.0003732200000000 ] - [ -0.0000925000000000, 0.0003762200000000, -0.0003728800000000 ] - [ -0.0000932600000000, 0.0001456500000000, -0.0003730600000000 ] - [ -0.0017128700000000, -0.0811371100000000, 0.0020233900000000 ] - [ -0.0006104300000000, -0.0002029400000000, 0.0009491600000000 ] - [ -0.0006078700000000, 0.0025956600000000, 0.0009423000000000 ] - [ -0.0006102300000000, 0.0002020800000000, 0.0009489000000000 ] - [ -0.0006100400000000, -0.0006938500000000, -0.0009480500000000 ] - [ -0.0006100400000000, -0.0006939200000000, -0.0009480600000000 ] - [ -0.0006105000000000, 0.0005650400000000, -0.0009477400000000 ] - [ -0.0006105400000000, 0.0005650500000000, -0.0009478800000000 ] - [ 0.0001292500000000, -0.0000059900000000, -0.0019548600000000 ] - [ 0.0019250900000000, -0.0000925700000000, -0.0009926200000000 ] - [ 0.0010905600000000, -0.0000072300000000, 0.0000577300000000 ] - [ -0.0007131600000000, -0.0000947900000000, -0.0009045700000000 ] - [ 0.0004082300000000, -0.0000729000000000, 0.0018625800000000 ] - [ 0.0006521700000000, 0.0000014100000000, 0.0009956400000000 ] - [ 0.0008135000000000, -0.0000748900000000, 0.0000343300000000 ] - [ 0.0005689500000000, 0.0000011100000000, 0.0009012200000000 ] - [ 0.0000117500000000, -0.0075665400000000, 0.0000937300000000 ] - [ -0.0003720100000000, -0.0076609600000000, -0.0001724700000000 ] - [ -0.0002564400000000, -0.0083239400000000, -0.0005197500000000 ] - [ 0.0001871500000000, -0.0082627800000000, -0.0003791000000000 ] - [ -0.0165225500000000, 0.0445062000000000, 0.0189088500000000 ] - [ 0.0001021800000000, 0.0080932000000000, 0.0002761500000000 ] - [ 0.0004866200000000, 0.0057954400000000, -0.0002377100000000 ] - [ 0.0001573100000000, 0.0078332400000000, 0.0002300000000000 ] - [ 0.0000189800000000, 0.0030067700000000, -0.0008539000000000 ] - [ 0.0000855000000000, 0.0001136700000000, -0.0007251000000000 ] - [ 0.0000861300000000, -0.0007516200000000, -0.0007218100000000 ] - [ 0.0000868000000000, -0.0001086000000000, -0.0007221500000000 ] - [ -0.0002280700000000, -0.0101222000000000, 0.0007456400000000 ] - [ 0.0001046300000000, -0.0080841200000000, 0.0002758600000000 ] - [ 0.0177323800000000, 0.0300350300000000, -0.0193917300000000 ] - [ 0.0001571400000000, -0.0078285900000000, 0.0002316400000000 ] - [ -0.0006747900000000, 0.0000153700000000, -0.0009111800000000 ] - [ -0.0008968800000000, 0.0000030600000000, -0.0006792100000000 ] - [ -0.0009934900000000, 0.0000159000000000, -0.0004366600000000 ] - [ -0.0007704500000000, 0.0000036600000000, -0.0006680700000000 ] - [ -0.0002715800000000, 0.0083535600000000, -0.0005985800000000 ] - [ 0.0001129800000000, 0.0082603900000000, -0.0003334100000000 ] - [ -0.0000035800000000, 0.0075950000000000, 0.0000150600000000 ] - [ -0.0004451000000000, 0.0076567600000000, -0.0001270200000000 ] - [ 0.0008366100000000, 0.0008968300000000, 0.0006753000000000 ] - [ 0.0008336200000000, 0.0001419200000000, 0.0006742500000000 ] - [ 0.0008351600000000, -0.0003946800000000, 0.0006734700000000 ] - [ 0.0008334300000000, -0.0001124400000000, 0.0006741400000000 ] - [ 0.0002725900000000, -0.0083182100000000, -0.0004172700000000 ] - [ -0.0000989600000000, -0.0083182400000000, -0.0004190700000000 ] - [ -0.0000809100000000, -0.0075699300000000, 0.0000071100000000 ] - [ 0.0004903100000000, -0.0075534300000000, -0.0000353000000000 ] - [ -0.0001216500000000, 0.0083456900000000, 0.0004718200000000 ] - [ -0.0001376100000000, 0.0080271500000000, 0.0002557000000000 ] - [ -0.0001810500000000, 0.0076027300000000, 0.0000592200000000 ] - [ -0.0001266500000000, 0.0078973800000000, 0.0002491500000000 ] - [ -0.0002075600000000, -0.0003173600000000, -0.0019528900000000 ] - [ -0.0000503300000000, -0.0000005800000000, -0.0007624100000000 ] - [ 0.0000340300000000, -0.0003178000000000, 0.0005113000000000 ] - [ -0.0001225900000000, -0.0000004200000000, -0.0006818000000000 ] - [ 0.0010459200000000, -0.0004360200000000, 0.0014490100000000 ] - [ -0.0004752400000000, 0.0000719200000000, 0.0006881700000000 ] - [ -0.0012188200000000, -0.0004370000000000, -0.0000016800000000 ] - [ 0.0003060300000000, 0.0000723500000000, 0.0007606300000000 ] - [ -0.0022265100000000, -0.0005618600000000, 0.0012981300000000 ] - [ -0.0004918200000000, 0.0000134000000000, 0.0008121100000000 ] - [ 0.0005667400000000, -0.0005666000000000, 0.0000446000000000 ] - [ -0.0011756800000000, 0.0000138500000000, 0.0005363900000000 ] - [ 0.0003403700000000, 0.0083506200000000, -0.0005125900000000 ] - [ -0.0002271700000000, 0.0083608300000000, -0.0004675200000000 ] - [ -0.0000115500000000, 0.0076000200000000, -0.0000877100000000 ] - [ 0.0003621600000000, 0.0075964400000000, -0.0000835400000000 ] - [ 0.0000861900000000, 0.0001945000000000, 0.0007245300000000 ] - [ 0.0000872300000000, 0.0002073100000000, 0.0007221600000000 ] - [ 0.0000861800000000, -0.0001722700000000, 0.0007243200000000 ] - [ 0.0000873000000000, -0.0001919100000000, 0.0007217900000000 ] - [ 0.0008372700000000, 0.0001905200000000, -0.0006732500000000 ] - [ 0.0010389000000000, 0.0022172200000000, -0.0006497200000000 ] - [ 0.0008334500000000, -0.0001877300000000, -0.0006733100000000 ] - [ 0.0008323700000000, -0.0006546000000000, -0.0006729200000000 ] - [ -0.0001394400000000, -0.0075729000000000, 0.0000320600000000 ] - [ -0.0001240800000000, -0.0078890300000000, 0.0002489000000000 ] - [ -0.0000803700000000, -0.0083138400000000, 0.0004432700000000 ] - [ -0.0001350500000000, -0.0080193700000000, 0.0002551400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004191300000000, 0.0000000000000000, -0.0031333900000000 ] - [ -0.0004439800000000, 0.0000000000000000, 0.0000066300000000 ] - [ -0.0008542000000000, 0.0000000000000000, -0.0002881500000000 ] - [ -0.0005206600000000, 0.0000000000000000, -0.0001134500000000 ] - [ 0.0013621300000000, 0.0009459500000000, -0.0005554100000000 ] - [ -0.0000497400000000, -0.0000092600000000, -0.0004406900000000 ] - [ 0.0013621300000000, -0.0009459500000000, -0.0005554100000000 ] - [ -0.0000497400000000, 0.0000092600000000, -0.0004406900000000 ] - [ 0.0006314400000000, -0.0000537100000000, 0.0001800200000000 ] - [ 0.0004691100000000, -0.0001373100000000, 0.0002882500000000 ] - [ 0.0006314400000000, 0.0000537100000000, 0.0001800200000000 ] - [ 0.0004691100000000, 0.0001373100000000, 0.0002882500000000 ] - [ 0.0009895800000000, -0.0019020100000000, -0.0017504000000000 ] - [ 0.0005785100000000, -0.0000262500000000, -0.0000325100000000 ] - [ 0.0009895800000000, 0.0019020100000000, -0.0017504000000000 ] - [ 0.0005785100000000, 0.0000262500000000, -0.0000325100000000 ] - [ -0.0001006800000000, 0.0000000000000000, 0.0021692400000000 ] - [ -0.0006417000000000, 0.0000000000000000, 0.0001112100000000 ] - [ -0.0005189500000000, 0.0000000000000000, 0.0002796200000000 ] - [ -0.0006376200000000, 0.0000000000000000, 0.0000675600000000 ] - [ 0.0002747200000000, 0.0000000000000000, 0.0004177800000000 ] - [ -0.0039664400000000, 0.0000000000000000, 0.0022881900000000 ] - [ -0.0000686600000000, 0.0000000000000000, 0.0003819000000000 ] - [ -0.0000591100000000, 0.0000000000000000, 0.0003270700000000 ] - [ -0.0005878000000000, 0.0006348700000000, 0.0013436200000000 ] - [ 0.0001693200000000, 0.0000112000000000, 0.0003562900000000 ] - [ -0.0005878000000000, -0.0006348700000000, 0.0013436200000000 ] - [ 0.0001693200000000, -0.0000112000000000, 0.0003562900000000 ] - [ 0.0013741200000000, 0.0000000000000000, 0.0025310800000000 ] - [ -0.0001638700000000, 0.0000000000000000, -0.0002991900000000 ] - [ -0.0000828900000000, 0.0000000000000000, -0.0003225200000000 ] - [ -0.0001113300000000, 0.0000000000000000, -0.0003144900000000 ] - [ -0.0007736800000000, 0.0000000000000000, -0.0722028900000000 ] - [ -0.0005868100000000, 0.0000000000000000, 0.0008375800000000 ] - [ 0.0000521400000000, 0.0000000000000000, -0.0000619100000000 ] - [ -0.0006825500000000, 0.0000000000000000, 0.0008758600000000 ] - [ -0.0013781600000000, 0.0000000000000000, -0.0003711100000000 ] - [ -0.0004683400000000, 0.0000000000000000, -0.0003710200000000 ] - [ -0.0007268800000000, 0.0000000000000000, -0.0007541400000000 ] - [ -0.0005217400000000, 0.0000000000000000, -0.0007541900000000 ] - [ 0.0008010500000000, -0.0010069600000000, -0.0021818800000000 ] - [ 0.0000479000000000, -0.0000440700000000, -0.0012078100000000 ] - [ 0.0008010500000000, 0.0010069600000000, -0.0021818800000000 ] - [ 0.0000479000000000, 0.0000440700000000, -0.0012078100000000 ] - [ 0.0008101900000000, -0.0009152300000000, 0.0021590100000000 ] - [ 0.0006076900000000, -0.0000472100000000, 0.0010472500000000 ] - [ 0.0008101900000000, 0.0009152300000000, 0.0021590100000000 ] - [ 0.0006076900000000, 0.0000472100000000, 0.0010472500000000 ] - [ -0.0013518500000000, -0.0069427900000000, 0.0002188400000000 ] - [ 0.0000976200000000, -0.0078782400000000, -0.0000848500000000 ] - [ -0.0001337300000000, -0.0082041200000000, -0.0001001000000000 ] - [ -0.0000016100000000, -0.0080677500000000, -0.0002582000000000 ] - [ -0.0088916400000000, 0.0264600600000000, 0.0131690800000000 ] - [ 0.0001149700000000, 0.0079809300000000, 0.0003055800000000 ] - [ -0.0000681300000000, 0.0086983000000000, 0.0006780100000000 ] - [ 0.0001413400000000, 0.0079535600000000, 0.0002889300000000 ] - [ 0.0159747500000000, 0.0000000000000000, 0.0445450900000000 ] - [ 0.0000881700000000, 0.0000000000000000, -0.0006399000000000 ] - [ 0.0001242900000000, 0.0000000000000000, -0.0001959000000000 ] - [ 0.0001159900000000, 0.0000000000000000, -0.0006661900000000 ] - [ -0.0000681300000000, -0.0086983000000000, 0.0006780100000000 ] - [ 0.0001413400000000, -0.0079535600000000, 0.0002889300000000 ] - [ -0.0088916400000000, -0.0264600600000000, 0.0131690800000000 ] - [ 0.0001149700000000, -0.0079809300000000, 0.0003055800000000 ] - [ -0.0009506400000000, 0.0001871600000000, -0.0010898500000000 ] - [ -0.0008273800000000, 0.0000147200000000, -0.0007307900000000 ] - [ -0.0009506400000000, -0.0001871600000000, -0.0010898500000000 ] - [ -0.0008273800000000, -0.0000147200000000, -0.0007307900000000 ] - [ -0.0013518500000000, 0.0069427900000000, 0.0002188400000000 ] - [ 0.0000976200000000, 0.0078782400000000, -0.0000848500000000 ] - [ -0.0001337300000000, 0.0082041200000000, -0.0001001000000000 ] - [ -0.0000016100000000, 0.0080677500000000, -0.0002582000000000 ] - [ 0.0014761400000000, 0.0000000000000000, -0.0003423700000000 ] - [ 0.0007619300000000, 0.0000000000000000, 0.0005763700000000 ] - [ 0.0009175900000000, 0.0000000000000000, 0.0004987300000000 ] - [ 0.0007766600000000, 0.0000000000000000, 0.0006318800000000 ] - [ 0.0002352000000000, -0.0080025400000000, -0.0003378200000000 ] - [ 0.0000169200000000, -0.0080260500000000, -0.0003664000000000 ] - [ 0.0003843400000000, -0.0079657800000000, -0.0004170000000000 ] - [ -0.0002402400000000, -0.0080217500000000, -0.0005060400000000 ] - [ -0.0000289300000000, 0.0070355000000000, -0.0011077500000000 ] - [ -0.0001682800000000, 0.0079155500000000, 0.0001813200000000 ] - [ -0.0001397200000000, 0.0081489200000000, 0.0000375900000000 ] - [ -0.0001303200000000, 0.0079722500000000, 0.0002157100000000 ] - [ -0.0000437500000000, -0.0000858400000000, -0.0018194600000000 ] - [ -0.0000444600000000, 0.0000036700000000, -0.0007967400000000 ] - [ -0.0000437500000000, 0.0000858400000000, -0.0018194600000000 ] - [ -0.0000444600000000, -0.0000036700000000, -0.0007967400000000 ] - [ 0.0005934300000000, -0.0000949100000000, 0.0015826800000000 ] - [ -0.0000899600000000, 0.0000062900000000, 0.0010068900000000 ] - [ 0.0005934300000000, 0.0000949100000000, 0.0015826800000000 ] - [ -0.0000899600000000, -0.0000062900000000, 0.0010068900000000 ] - [ -0.0002605800000000, 0.0006170300000000, 0.0010692500000000 ] - [ -0.0010022500000000, 0.0001644100000000, 0.0008819800000000 ] - [ -0.0002605800000000, -0.0006170300000000, 0.0010692500000000 ] - [ -0.0010022500000000, -0.0001644100000000, 0.0008819800000000 ] - [ 0.0003843400000000, 0.0079657800000000, -0.0004170000000000 ] - [ -0.0002402400000000, 0.0080217500000000, -0.0005060400000000 ] - [ 0.0002352000000000, 0.0080025400000000, -0.0003378200000000 ] - [ 0.0000169200000000, 0.0080260500000000, -0.0003664000000000 ] - [ 0.0000588100000000, 0.0000000000000000, 0.0001068800000000 ] - [ 0.0003138400000000, 0.0000000000000000, 0.0001557700000000 ] - [ 0.0001264100000000, 0.0000000000000000, 0.0005712200000000 ] - [ 0.0001127100000000, 0.0000000000000000, 0.0005730300000000 ] - [ 0.0008196500000000, 0.0000000000000000, -0.0005334500000000 ] - [ 0.0028937100000000, 0.0000000000000000, 0.0020013400000000 ] - [ 0.0009341300000000, 0.0000000000000000, -0.0006167700000000 ] - [ 0.0004521400000000, 0.0000000000000000, -0.0004262900000000 ] - [ -0.0000289300000000, -0.0070355000000000, -0.0011077500000000 ] - [ -0.0001682800000000, -0.0079155500000000, 0.0001813200000000 ] - [ -0.0001397200000000, -0.0081489200000000, 0.0000375900000000 ] - [ -0.0001303200000000, -0.0079722500000000, 0.0002157100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007766200000000, 0.0000000000000000, 0.0030912700000000 ] - [ -0.0007355500000000, 0.0000000000000000, -0.0000442300000000 ] - [ -0.0003289700000000, 0.0000000000000000, 0.0002519700000000 ] - [ -0.0006614200000000, 0.0000000000000000, 0.0000766900000000 ] - [ -0.0011757100000000, -0.0009444000000000, -0.0001842100000000 ] - [ 0.0002341500000000, 0.0000091300000000, -0.0003018900000000 ] - [ -0.0011757100000000, 0.0009444000000000, -0.0001842100000000 ] - [ 0.0002341500000000, -0.0000091300000000, -0.0003018900000000 ] - [ 0.0005515000000000, 0.0000537200000000, -0.0002160600000000 ] - [ 0.0007125600000000, 0.0001366300000000, -0.0003236100000000 ] - [ 0.0005515000000000, -0.0000537200000000, -0.0002160600000000 ] - [ 0.0007125600000000, -0.0001366300000000, -0.0003236100000000 ] - [ 0.0001950900000000, 0.0018967200000000, 0.0017890500000000 ] - [ 0.0006041400000000, 0.0000262400000000, 0.0000724700000000 ] - [ 0.0001950900000000, -0.0018967200000000, 0.0017890500000000 ] - [ 0.0006041400000000, -0.0000262400000000, 0.0000724700000000 ] - [ -0.0010843400000000, 0.0000000000000000, -0.0021412300000000 ] - [ -0.0005396900000000, 0.0000000000000000, -0.0000709400000000 ] - [ -0.0006630500000000, 0.0000000000000000, -0.0002384600000000 ] - [ -0.0005439700000000, 0.0000000000000000, -0.0000270100000000 ] - [ -0.0004584400000000, 0.0000000000000000, 0.0003290900000000 ] - [ 0.0037613100000000, 0.0000000000000000, -0.0015198000000000 ] - [ -0.0001153600000000, 0.0000000000000000, 0.0003651500000000 ] - [ -0.0001246200000000, 0.0000000000000000, 0.0004202100000000 ] - [ 0.0007695400000000, -0.0006336000000000, -0.0005928600000000 ] - [ 0.0000145500000000, -0.0000115100000000, 0.0003908400000000 ] - [ 0.0007695400000000, 0.0006336000000000, -0.0005928600000000 ] - [ 0.0000145500000000, 0.0000115100000000, 0.0003908400000000 ] - [ -0.0015595800000000, 0.0000000000000000, -0.0032761600000000 ] - [ -0.0000205200000000, 0.0000000000000000, -0.0004432400000000 ] - [ -0.0001001300000000, 0.0000000000000000, -0.0004199300000000 ] - [ -0.0000725500000000, 0.0000000000000000, -0.0004274800000000 ] - [ -0.0022348400000000, 0.0000000000000000, 0.0715446500000000 ] - [ -0.0006370200000000, 0.0000000000000000, 0.0010617700000000 ] - [ -0.0012720800000000, 0.0000000000000000, 0.0019594300000000 ] - [ -0.0005412700000000, 0.0000000000000000, 0.0010242000000000 ] - [ 0.0001587600000000, 0.0000000000000000, -0.0015248500000000 ] - [ -0.0007545800000000, 0.0000000000000000, -0.0015271800000000 ] - [ -0.0004972400000000, 0.0000000000000000, -0.0011397400000000 ] - [ -0.0007012700000000, 0.0000000000000000, -0.0011410200000000 ] - [ 0.0004223700000000, 0.0010058400000000, 0.0002864200000000 ] - [ 0.0011743300000000, 0.0000443600000000, -0.0006877800000000 ] - [ 0.0004223700000000, -0.0010058400000000, 0.0002864200000000 ] - [ 0.0011743300000000, -0.0000443600000000, -0.0006877800000000 ] - [ 0.0004135600000000, 0.0009137200000000, -0.0002583700000000 ] - [ 0.0006150300000000, 0.0000471100000000, 0.0008505700000000 ] - [ 0.0004135600000000, -0.0009137200000000, -0.0002583700000000 ] - [ 0.0006150300000000, -0.0000471100000000, 0.0008505700000000 ] - [ 0.0010884600000000, -0.0089753100000000, -0.0007214500000000 ] - [ -0.0003589200000000, -0.0080369700000000, -0.0004127500000000 ] - [ -0.0001256300000000, -0.0077165400000000, -0.0004022400000000 ] - [ -0.0002607000000000, -0.0078487300000000, -0.0002404400000000 ] - [ 0.0093105800000000, -0.0108867100000000, -0.0126614600000000 ] - [ 0.0001476500000000, 0.0079342000000000, 0.0001976400000000 ] - [ 0.0003306500000000, 0.0072160000000000, -0.0001719900000000 ] - [ 0.0001207300000000, 0.0079648500000000, 0.0002158600000000 ] - [ -0.0147290100000000, 0.0000000000000000, -0.0436604600000000 ] - [ 0.0000870700000000, 0.0000000000000000, -0.0007915400000000 ] - [ 0.0000519000000000, 0.0000000000000000, -0.0012340900000000 ] - [ 0.0000583300000000, 0.0000000000000000, -0.0007693200000000 ] - [ 0.0003306500000000, -0.0072160000000000, -0.0001719900000000 ] - [ 0.0001207300000000, -0.0079648500000000, 0.0002158600000000 ] - [ 0.0093105800000000, 0.0108867100000000, -0.0126614600000000 ] - [ 0.0001476500000000, -0.0079342000000000, 0.0001976400000000 ] - [ -0.0007181600000000, -0.0001860900000000, -0.0002550100000000 ] - [ -0.0008547100000000, -0.0000154800000000, -0.0006130700000000 ] - [ -0.0007181600000000, 0.0001860900000000, -0.0002550100000000 ] - [ -0.0008547100000000, 0.0000154800000000, -0.0006130700000000 ] - [ 0.0010884600000000, 0.0089753100000000, -0.0007214500000000 ] - [ -0.0003589200000000, 0.0080369700000000, -0.0004127500000000 ] - [ -0.0001256300000000, 0.0077165400000000, -0.0004022400000000 ] - [ -0.0002607000000000, 0.0078487300000000, -0.0002404400000000 ] - [ 0.0002021700000000, 0.0000000000000000, 0.0016921400000000 ] - [ 0.0009042600000000, 0.0000000000000000, 0.0007721700000000 ] - [ 0.0007514700000000, 0.0000000000000000, 0.0008487600000000 ] - [ 0.0009022900000000, 0.0000000000000000, 0.0007159600000000 ] - [ 0.0000305300000000, -0.0079091400000000, -0.0001589700000000 ] - [ 0.0002443000000000, -0.0078904200000000, -0.0001356000000000 ] - [ -0.0001255700000000, -0.0079578600000000, -0.0000864900000000 ] - [ 0.0005079500000000, -0.0078878600000000, 0.0000076700000000 ] - [ -0.0002360400000000, 0.0088738400000000, 0.0016071700000000 ] - [ -0.0000904300000000, 0.0080058700000000, 0.0003269800000000 ] - [ -0.0001242600000000, 0.0077626500000000, 0.0004641100000000 ] - [ -0.0001284000000000, 0.0079489700000000, 0.0002914800000000 ] - [ -0.0001339500000000, 0.0000877300000000, 0.0003899200000000 ] - [ -0.0001279700000000, -0.0000035100000000, -0.0006420500000000 ] - [ -0.0001339500000000, -0.0000877300000000, 0.0003899200000000 ] - [ -0.0001279700000000, 0.0000035100000000, -0.0006420500000000 ] - [ -0.0007673200000000, 0.0000958600000000, -0.0001405100000000 ] - [ -0.0000860600000000, -0.0000070800000000, 0.0004292800000000 ] - [ -0.0007673200000000, -0.0000958600000000, -0.0001405100000000 ] - [ -0.0000860600000000, 0.0000070800000000, 0.0004292800000000 ] - [ -0.0014102400000000, -0.0006144500000000, 0.0002836900000000 ] - [ -0.0006760900000000, -0.0001643300000000, 0.0004675200000000 ] - [ -0.0014102400000000, 0.0006144500000000, 0.0002836900000000 ] - [ -0.0006760900000000, 0.0001643300000000, 0.0004675200000000 ] - [ -0.0001255700000000, 0.0079578600000000, -0.0000864900000000 ] - [ 0.0005079500000000, 0.0078878600000000, 0.0000076700000000 ] - [ 0.0000305300000000, 0.0079091400000000, -0.0001589700000000 ] - [ 0.0002443000000000, 0.0078904200000000, -0.0001356000000000 ] - [ 0.0001147600000000, 0.0000000000000000, 0.0013345600000000 ] - [ -0.0001335000000000, 0.0000000000000000, 0.0012721200000000 ] - [ 0.0000531600000000, 0.0000000000000000, 0.0008566500000000 ] - [ 0.0000622100000000, 0.0000000000000000, 0.0008652300000000 ] - [ 0.0008554300000000, 0.0000000000000000, -0.0008119600000000 ] - [ -0.0008137000000000, 0.0000000000000000, -0.0033550800000000 ] - [ 0.0007442800000000, 0.0000000000000000, -0.0007280200000000 ] - [ 0.0012169400000000, 0.0000000000000000, -0.0009180000000000 ] - [ -0.0002360400000000, -0.0088738400000000, 0.0016071700000000 ] - [ -0.0000904300000000, -0.0080058700000000, 0.0003269800000000 ] - [ -0.0001242600000000, -0.0077626500000000, 0.0004641100000000 ] - [ -0.0001284000000000, -0.0079489700000000, 0.0002914800000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006164500000000, -0.0000104900000000, -0.0001015500000000 ] - [ -0.0009797600000000, -0.0000294500000000, -0.0000025600000000 ] - [ -0.0002811000000000, 0.0001126700000000, 0.0000236100000000 ] - [ -0.0008323800000000, 0.0000330900000000, -0.0000250600000000 ] - [ -0.0001603100000000, -0.0001079100000000, -0.0004591700000000 ] - [ 0.0002180300000000, 0.0000630300000000, 0.0003465900000000 ] - [ -0.0000635600000000, 0.0000940000000000, -0.0004195400000000 ] - [ 0.0002197300000000, -0.0000727900000000, -0.0003180800000000 ] - [ 0.0009984700000000, 0.0001787300000000, -0.0005732500000000 ] - [ 0.0002867500000000, -0.0000618400000000, 0.0000284900000000 ] - [ 0.0007821100000000, -0.0000211700000000, -0.0000253300000000 ] - [ 0.0004072400000000, 0.0000472300000000, 0.0000034600000000 ] - [ 0.0013173900000000, -0.0003439700000000, -0.0002600600000000 ] - [ -0.0003597200000000, -0.0000061600000000, 0.0000520600000000 ] - [ 0.0007224600000000, 0.0003257900000000, 0.0000075700000000 ] - [ 0.0004454100000000, -0.0000483400000000, 0.0000037300000000 ] - [ -0.0007310000000000, 0.0000677500000000, 0.0000859700000000 ] - [ -0.0005287400000000, -0.0000828100000000, -0.0000245500000000 ] - [ -0.0006635800000000, -0.0000501200000000, 0.0000565300000000 ] - [ -0.0005369300000000, 0.0000764000000000, -0.0000026300000000 ] - [ 0.0035252800000000, 0.0013535200000000, 0.0004348200000000 ] - [ -0.0006355500000000, 0.0000541600000000, 0.0004998600000000 ] - [ 0.0001067400000000, 0.0004491400000000, 0.0002048700000000 ] - [ -0.0002597100000000, -0.0000537200000000, 0.0003750300000000 ] - [ 0.0004306100000000, -0.0000960000000000, 0.0005327800000000 ] - [ -0.0001465300000000, 0.0000010700000000, 0.0004126600000000 ] - [ 0.0002784500000000, 0.0000735600000000, 0.0003365900000000 ] - [ -0.0000697600000000, -0.0000057500000000, 0.0004035200000000 ] - [ 0.0008663600000000, -0.0002636000000000, -0.0007653500000000 ] - [ -0.0003985100000000, -0.0000677000000000, -0.0004364500000000 ] - [ 0.0001254900000000, -0.0000773600000000, -0.0004318900000000 ] - [ -0.0002917900000000, 0.0000586500000000, -0.0004051700000000 ] - [ -0.0012061000000000, 0.0001399300000000, -0.0002672400000000 ] - [ -0.0010721800000000, -0.0002463000000000, 0.0011762800000000 ] - [ -0.0007556200000000, -0.0001296700000000, 0.0009437900000000 ] - [ -0.0006975000000000, 0.0003146800000000, 0.0010769800000000 ] - [ -0.0000183900000000, -0.0000058500000000, -0.0010494800000000 ] - [ -0.0009472100000000, 0.0000096300000000, -0.0009090500000000 ] - [ -0.0002876100000000, 0.0000526200000000, -0.0009377700000000 ] - [ -0.0008665000000000, -0.0000013300000000, -0.0009469900000000 ] - [ 0.0129518000000000, -0.0173196000000000, -0.0101558900000000 ] - [ -0.0000758000000000, -0.0000245700000000, -0.0009623000000000 ] - [ 0.0011537700000000, 0.0003589500000000, -0.0011472900000000 ] - [ 0.0002658400000000, 0.0000290000000000, -0.0009368800000000 ] - [ 0.0004085000000000, -0.0003604900000000, 0.0013177800000000 ] - [ 0.0002248900000000, 0.0002094800000000, 0.0006913800000000 ] - [ 0.0007488600000000, 0.0002273400000000, 0.0010608600000000 ] - [ 0.0004054900000000, -0.0001463900000000, 0.0008429600000000 ] - [ -0.0234625300000000, 0.0141104300000000, 0.0126196000000000 ] - [ 0.0002147000000000, -0.0079789400000000, -0.0002755400000000 ] - [ -0.0002326500000000, -0.0081957600000000, -0.0002661100000000 ] - [ 0.0000360300000000, -0.0080098200000000, -0.0002753600000000 ] - [ 0.0002455400000000, 0.0080338900000000, 0.0007691300000000 ] - [ 0.0003830600000000, 0.0080089700000000, 0.0000798400000000 ] - [ 0.0001006600000000, 0.0079413800000000, 0.0002730100000000 ] - [ 0.0002166200000000, 0.0078577000000000, 0.0002005600000000 ] - [ 0.0023999000000000, -0.0015797200000000, 0.0003561400000000 ] - [ 0.0005033000000000, 0.0001646600000000, -0.0008342100000000 ] - [ 0.0000269800000000, 0.0001448000000000, -0.0007259100000000 ] - [ 0.0002480300000000, -0.0002136900000000, -0.0007201900000000 ] - [ 0.0000770900000000, -0.0077583400000000, 0.0004279800000000 ] - [ 0.0003254800000000, -0.0081153900000000, 0.0001030200000000 ] - [ 0.0000768500000000, -0.0082761400000000, 0.0005781200000000 ] - [ 0.0003256700000000, -0.0077587300000000, 0.0001420200000000 ] - [ -0.0009946900000000, 0.0003724100000000, -0.0013094400000000 ] - [ -0.0005017800000000, -0.0000269000000000, -0.0006272200000000 ] - [ -0.0009923200000000, -0.0001000200000000, -0.0007230100000000 ] - [ -0.0006429800000000, 0.0000165700000000, -0.0006548300000000 ] - [ -0.0013128000000000, 0.0074038300000000, 0.0000229500000000 ] - [ 0.0000909300000000, 0.0079765500000000, -0.0002689100000000 ] - [ -0.0019106400000000, 0.0072460300000000, -0.0004723400000000 ] - [ 0.0001555600000000, 0.0080117200000000, -0.0002831300000000 ] - [ 0.0004450200000000, -0.0000328800000000, 0.0005448500000000 ] - [ 0.0010942300000000, 0.0000228800000000, 0.0006737000000000 ] - [ 0.0006103000000000, 0.0000333600000000, 0.0006520800000000 ] - [ 0.0010278200000000, -0.0000223700000000, 0.0006703800000000 ] - [ -0.0000556600000000, -0.0080302700000000, -0.0003365200000000 ] - [ 0.0002813900000000, -0.0079194800000000, -0.0002424400000000 ] - [ -0.0000553700000000, -0.0079246000000000, -0.0002383300000000 ] - [ 0.0002814500000000, -0.0079564600000000, -0.0002357400000000 ] - [ -0.0000127400000000, 0.0077129400000000, 0.0000873400000000 ] - [ -0.0000127700000000, 0.0081726300000000, 0.0004433200000000 ] - [ -0.0000130900000000, 0.0081532500000000, 0.0002045400000000 ] - [ -0.0000144100000000, 0.0078337300000000, 0.0004593600000000 ] - [ 0.0000010700000000, 0.0000765200000000, -0.0008584900000000 ] - [ -0.0000654400000000, -0.0000355800000000, -0.0006417200000000 ] - [ -0.0000640100000000, -0.0000622100000000, -0.0007646200000000 ] - [ -0.0000900600000000, 0.0000292900000000, -0.0006797400000000 ] - [ -0.0019392500000000, -0.0005874700000000, -0.0003480800000000 ] - [ 0.0002115500000000, 0.0000154800000000, 0.0007916900000000 ] - [ -0.0002928900000000, -0.0001048500000000, 0.0007683800000000 ] - [ 0.0000810500000000, -0.0000135800000000, 0.0007605000000000 ] - [ -0.0001247700000000, 0.0000836000000000, 0.0006933600000000 ] - [ 0.0056200700000000, -0.0037627500000000, -0.0014532600000000 ] - [ -0.0005478900000000, -0.0000928800000000, 0.0006736000000000 ] - [ -0.0011555400000000, 0.0000598800000000, 0.0006844600000000 ] - [ -0.0001229700000000, 0.0080322300000000, -0.0003240600000000 ] - [ 0.0003157200000000, 0.0079452400000000, -0.0002352800000000 ] - [ 0.0000030600000000, 0.0079359200000000, -0.0002724500000000 ] - [ 0.0002500900000000, 0.0079294500000000, -0.0002420400000000 ] - [ -0.0004725000000000, 0.0002303500000000, 0.0012122900000000 ] - [ 0.0003040500000000, -0.0000149700000000, 0.0006497000000000 ] - [ -0.0000802200000000, -0.0000427600000000, 0.0007883100000000 ] - [ 0.0002271400000000, 0.0000081200000000, 0.0006933100000000 ] - [ 0.0011035900000000, 0.0004302700000000, -0.0012514100000000 ] - [ 0.0013854500000000, -0.0000178800000000, -0.0004941100000000 ] - [ 0.0007367600000000, -0.0002161400000000, -0.0007704000000000 ] - [ 0.0009663000000000, 0.0000251800000000, -0.0006624600000000 ] - [ 0.0001960600000000, -0.0078218500000000, -0.0000826600000000 ] - [ 0.0001963900000000, -0.0080576400000000, 0.0006515400000000 ] - [ -0.0001171100000000, -0.0080127000000000, 0.0002458900000000 ] - [ -0.0001181400000000, -0.0079735200000000, 0.0002944000000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018018200000000, 0.0000123600000000, 0.0000653100000000 ] - [ -0.0002014900000000, 0.0000295300000000, -0.0000378900000000 ] - [ -0.0009031000000000, -0.0001172400000000, -0.0000668300000000 ] - [ -0.0003485300000000, -0.0000330000000000, -0.0000153900000000 ] - [ 0.0003449100000000, 0.0001087600000000, -0.0002872000000000 ] - [ -0.0000269200000000, -0.0000626500000000, -0.0010943400000000 ] - [ 0.0002480500000000, -0.0000949900000000, -0.0003273400000000 ] - [ -0.0000341500000000, 0.0000721000000000, -0.0004288700000000 ] - [ 0.0001854000000000, -0.0001779500000000, 0.0005328700000000 ] - [ 0.0008952700000000, 0.0000626400000000, -0.0000700200000000 ] - [ 0.0004003600000000, 0.0000206000000000, -0.0000163100000000 ] - [ 0.0007748100000000, -0.0000477800000000, -0.0000448700000000 ] - [ -0.0002093600000000, 0.0002957100000000, 0.0002744200000000 ] - [ 0.0015416700000000, 0.0000063900000000, -0.0000113600000000 ] - [ 0.0004577700000000, -0.0003283000000000, 0.0000332400000000 ] - [ 0.0007379800000000, 0.0000474400000000, 0.0000371700000000 ] - [ -0.0004507300000000, -0.0000678300000000, -0.0000452800000000 ] - [ -0.0006506900000000, 0.0000829700000000, 0.0000651900000000 ] - [ -0.0005182900000000, 0.0000498000000000, -0.0000156000000000 ] - [ -0.0006426600000000, -0.0000768700000000, 0.0000435100000000 ] - [ -0.0035553100000000, -0.0012398100000000, 0.0003353800000000 ] - [ 0.0004543700000000, -0.0000543200000000, 0.0002461800000000 ] - [ -0.0002859000000000, -0.0004509400000000, 0.0005430600000000 ] - [ 0.0000754200000000, 0.0000539700000000, 0.0003720700000000 ] - [ -0.0002503700000000, 0.0000971300000000, 0.0002102100000000 ] - [ 0.0003319500000000, -0.0000008500000000, 0.0003343700000000 ] - [ -0.0000952100000000, -0.0000743100000000, 0.0004101300000000 ] - [ 0.0002547000000000, 0.0000055400000000, 0.0003429700000000 ] - [ -0.0010655300000000, 0.0002871100000000, 0.0000445600000000 ] - [ 0.0002151400000000, 0.0000677900000000, -0.0003105900000000 ] - [ -0.0003132100000000, 0.0000756900000000, -0.0003127000000000 ] - [ 0.0001085700000000, -0.0000588900000000, -0.0003420500000000 ] - [ -0.0000148600000000, -0.0001439000000000, 0.0021715600000000 ] - [ -0.0001483300000000, 0.0002400700000000, 0.0007234700000000 ] - [ -0.0004680400000000, 0.0001242100000000, 0.0009516200000000 ] - [ -0.0005224800000000, -0.0003195900000000, 0.0008201900000000 ] - [ -0.0012090500000000, 0.0000119000000000, -0.0008453900000000 ] - [ -0.0002747600000000, -0.0000036600000000, -0.0009852500000000 ] - [ -0.0009385300000000, -0.0000490600000000, -0.0009550200000000 ] - [ -0.0003562600000000, 0.0000071000000000, -0.0009485000000000 ] - [ -0.0117701600000000, 0.0169214600000000, 0.0080458200000000 ] - [ 0.0013006100000000, 0.0000310300000000, -0.0009339200000000 ] - [ 0.0000747700000000, -0.0003550600000000, -0.0007491600000000 ] - [ 0.0009586800000000, -0.0000238600000000, -0.0009599000000000 ] - [ 0.0008116400000000, 0.0003579200000000, 0.0005732700000000 ] - [ 0.0010001900000000, -0.0002122500000000, 0.0012022700000000 ] - [ 0.0004728400000000, -0.0002350700000000, 0.0008323700000000 ] - [ 0.0008204000000000, 0.0001391800000000, 0.0010497600000000 ] - [ 0.0230781300000000, -0.0297455200000000, -0.0129277900000000 ] - [ -0.0004777500000000, -0.0079364700000000, -0.0002194000000000 ] - [ -0.0000295200000000, -0.0077161500000000, -0.0002271300000000 ] - [ -0.0002951000000000, -0.0079139400000000, -0.0002235200000000 ] - [ 0.0000177000000000, 0.0078847800000000, -0.0002750700000000 ] - [ -0.0001264400000000, 0.0079174900000000, 0.0004204100000000 ] - [ 0.0001656400000000, 0.0079708400000000, 0.0002206700000000 ] - [ 0.0000478100000000, 0.0080539800000000, 0.0002927100000000 ] - [ -0.0022625200000000, 0.0016073900000000, -0.0018036200000000 ] - [ -0.0003302100000000, -0.0001646200000000, -0.0006106100000000 ] - [ 0.0001561200000000, -0.0001452300000000, -0.0006976800000000 ] - [ -0.0000700200000000, 0.0002126000000000, -0.0007066700000000 ] - [ 0.0001903700000000, -0.0081533600000000, 0.0000639100000000 ] - [ -0.0000604500000000, -0.0077965000000000, 0.0003896100000000 ] - [ 0.0001859300000000, -0.0076437100000000, -0.0000827300000000 ] - [ -0.0000683800000000, -0.0081669200000000, 0.0003580900000000 ] - [ -0.0006703300000000, -0.0003745500000000, -0.0000443100000000 ] - [ -0.0011587100000000, 0.0000258500000000, -0.0007280200000000 ] - [ -0.0006753300000000, 0.0001001500000000, -0.0006331800000000 ] - [ -0.0010249300000000, -0.0000159100000000, -0.0007014300000000 ] - [ 0.0010545400000000, 0.0084951900000000, -0.0005178200000000 ] - [ -0.0003493800000000, 0.0079479300000000, -0.0002296200000000 ] - [ 0.0016546800000000, 0.0087188000000000, -0.0000303900000000 ] - [ -0.0004192400000000, 0.0079019700000000, -0.0002112300000000 ] - [ 0.0012332400000000, 0.0000324700000000, 0.0008122100000000 ] - [ 0.0005681100000000, -0.0000227900000000, 0.0006826600000000 ] - [ 0.0010578700000000, -0.0000327400000000, 0.0007035300000000 ] - [ 0.0006348300000000, 0.0000225200000000, 0.0006854000000000 ] - [ 0.0003192600000000, -0.0078832000000000, -0.0001551300000000 ] - [ -0.0000152200000000, -0.0079907900000000, -0.0002504300000000 ] - [ 0.0003154300000000, -0.0079980700000000, -0.0002594000000000 ] - [ -0.0000164000000000, -0.0079566900000000, -0.0002583700000000 ] - [ -0.0002482100000000, 0.0082065900000000, 0.0004095400000000 ] - [ -0.0002505300000000, 0.0077443000000000, 0.0000524300000000 ] - [ -0.0002462500000000, 0.0077648400000000, 0.0002928600000000 ] - [ -0.0002523300000000, 0.0080746200000000, 0.0000318000000000 ] - [ -0.0001749300000000, -0.0000772500000000, -0.0005776500000000 ] - [ -0.0001147300000000, 0.0000348500000000, -0.0007819900000000 ] - [ -0.0001132200000000, 0.0000622400000000, -0.0006652700000000 ] - [ -0.0000899200000000, -0.0000289200000000, -0.0007464800000000 ] - [ 0.0017639300000000, 0.0006075300000000, 0.0018277200000000 ] - [ -0.0003889100000000, -0.0000156600000000, 0.0006371000000000 ] - [ 0.0001147500000000, 0.0001050800000000, 0.0006598300000000 ] - [ -0.0002550200000000, 0.0000142200000000, 0.0006787300000000 ] - [ -0.0015418600000000, -0.0000839600000000, 0.0006622000000000 ] - [ -0.0072170200000000, 0.0037228000000000, 0.0027890800000000 ] - [ -0.0011311600000000, 0.0000936300000000, 0.0006822300000000 ] - [ -0.0005154000000000, -0.0000582400000000, 0.0006719900000000 ] - [ 0.0003818500000000, 0.0078898100000000, -0.0001728200000000 ] - [ -0.0000499500000000, 0.0079667100000000, -0.0002579800000000 ] - [ 0.0002606900000000, 0.0079798700000000, -0.0002212600000000 ] - [ 0.0000157300000000, 0.0079809600000000, -0.0002508100000000 ] - [ 0.0006478000000000, -0.0002312700000000, 0.0002209900000000 ] - [ -0.0001224500000000, 0.0000150600000000, 0.0007740500000000 ] - [ 0.0002600200000000, 0.0000437800000000, 0.0006363800000000 ] - [ -0.0000460700000000, -0.0000078400000000, 0.0007296600000000 ] - [ 0.0005777900000000, -0.0004298200000000, -0.0001069900000000 ] - [ 0.0002839000000000, 0.0000171600000000, -0.0008633100000000 ] - [ 0.0009236700000000, 0.0002165500000000, -0.0005849800000000 ] - [ 0.0006965700000000, -0.0000249300000000, -0.0006933500000000 ] - [ -0.0004573800000000, -0.0080983800000000, 0.0005814600000000 ] - [ -0.0004615400000000, -0.0078542900000000, -0.0001575000000000 ] - [ -0.0001435200000000, -0.0079039200000000, 0.0002498300000000 ] - [ -0.0001457800000000, -0.0079411800000000, 0.0001997200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006419600000000, 0.0013135700000000, -0.0003974600000000 ] - [ -0.0005587400000000, 0.0000698700000000, -0.0000110600000000 ] - [ -0.0008134600000000, -0.0009266200000000, -0.0005749200000000 ] - [ -0.0005208000000000, -0.0000702800000000, -0.0000258500000000 ] - [ 0.0000417200000000, 0.0001542100000000, -0.0004018300000000 ] - [ 0.0005569600000000, 0.0003093900000000, -0.0009727600000000 ] - [ 0.0001605500000000, -0.0001489100000000, -0.0003628200000000 ] - [ -0.0000298500000000, -0.0002719000000000, -0.0002912300000000 ] - [ 0.0007002500000000, 0.0004855000000000, 0.0003493300000000 ] - [ 0.0006069400000000, 0.0000934400000000, -0.0000245300000000 ] - [ 0.0004844200000000, -0.0004162200000000, -0.0001683600000000 ] - [ 0.0006524700000000, -0.0000888100000000, -0.0000417400000000 ] - [ 0.0005455600000000, 0.0017753400000000, 0.0003834800000000 ] - [ 0.0011718000000000, 0.0001845800000000, 0.0000159900000000 ] - [ 0.0008941000000000, -0.0006097000000000, 0.0001501500000000 ] - [ 0.0004973300000000, -0.0001508500000000, 0.0000459500000000 ] - [ -0.0004676500000000, 0.0000804800000000, -0.0000205600000000 ] - [ -0.0007952200000000, 0.0001311300000000, -0.0000729400000000 ] - [ -0.0006478000000000, -0.0000856200000000, -0.0000019600000000 ] - [ -0.0004812900000000, -0.0001309100000000, 0.0000190700000000 ] - [ 0.0005129400000000, 0.0014671000000000, 0.0005186200000000 ] - [ 0.0002042900000000, 0.0000850600000000, 0.0002938400000000 ] - [ 0.0005399700000000, -0.0007986200000000, 0.0005787900000000 ] - [ -0.0001851600000000, -0.0000786700000000, 0.0004319700000000 ] - [ -0.0002403300000000, 0.0002779500000000, -0.0000811100000000 ] - [ 0.0001561800000000, 0.0000785600000000, 0.0003393200000000 ] - [ 0.0001216200000000, -0.0002433600000000, 0.0004159700000000 ] - [ 0.0000920000000000, -0.0000771100000000, 0.0003624500000000 ] - [ -0.0001604600000000, 0.0006244700000000, -0.0001652100000000 ] - [ -0.0001450200000000, 0.0000774700000000, -0.0003911300000000 ] - [ -0.0005538400000000, -0.0005506200000000, 0.0001562200000000 ] - [ -0.0000158000000000, -0.0000810100000000, -0.0003270900000000 ] - [ -0.0002413400000000, 0.0003892300000000, 0.0019651000000000 ] - [ -0.0012625500000000, 0.0002950800000000, 0.0010280100000000 ] - [ -0.0008254000000000, -0.0003732100000000, 0.0007042900000000 ] - [ -0.0002167800000000, -0.0003121300000000, 0.0008383000000000 ] - [ -0.0004879300000000, 0.0003882700000000, -0.0018694700000000 ] - [ -0.0005952600000000, 0.0000675300000000, -0.0009907600000000 ] - [ -0.0007603200000000, -0.0003597600000000, -0.0007568300000000 ] - [ -0.0005527800000000, -0.0000621400000000, -0.0009344800000000 ] - [ -0.0181434500000000, 0.0365328700000000, 0.0172069100000000 ] - [ 0.0005673400000000, 0.0001312000000000, -0.0009269900000000 ] - [ -0.0000915000000000, -0.0021701200000000, -0.0002023700000000 ] - [ 0.0007289000000000, -0.0001264600000000, -0.0009532600000000 ] - [ 0.0002889000000000, 0.0003970900000000, 0.0008854700000000 ] - [ 0.0007064800000000, 0.0003839100000000, 0.0009436300000000 ] - [ 0.0007710200000000, -0.0003683500000000, 0.0008797000000000 ] - [ 0.0005439500000000, -0.0003662200000000, 0.0009023200000000 ] - [ 0.0212970800000000, -0.0694050000000000, -0.0262210600000000 ] - [ -0.0001538100000000, -0.0081043200000000, -0.0002956300000000 ] - [ -0.0003740400000000, -0.0061515200000000, 0.0000430700000000 ] - [ -0.0001854300000000, -0.0078377100000000, -0.0002373800000000 ] - [ 0.0002112400000000, 0.0073710400000000, 0.0000403300000000 ] - [ 0.0001843400000000, 0.0076099600000000, 0.0002356800000000 ] - [ 0.0001163700000000, 0.0082883000000000, 0.0003551500000000 ] - [ 0.0000328700000000, 0.0081940700000000, 0.0003297600000000 ] - [ -0.0016802400000000, 0.0003601800000000, -0.0016129600000000 ] - [ 0.0003828000000000, -0.0001749600000000, -0.0008163900000000 ] - [ 0.0004502000000000, 0.0003107900000000, -0.0005556400000000 ] - [ -0.0000949500000000, 0.0001960900000000, -0.0007302400000000 ] - [ 0.0004531700000000, -0.0078084200000000, 0.0003756100000000 ] - [ -0.0000658600000000, -0.0078875200000000, 0.0003791800000000 ] - [ -0.0000668700000000, -0.0078108300000000, 0.0000265900000000 ] - [ 0.0002904200000000, -0.0078880100000000, 0.0001966300000000 ] - [ -0.0005135600000000, -0.0002968300000000, -0.0009915000000000 ] - [ -0.0008892900000000, -0.0000774700000000, -0.0006770500000000 ] - [ -0.0009287300000000, 0.0002675300000000, -0.0005630400000000 ] - [ -0.0007860200000000, 0.0000740000000000, -0.0006622500000000 ] - [ 0.0004154200000000, 0.0143807700000000, -0.0010004800000000 ] - [ -0.0001517600000000, 0.0080024100000000, -0.0002655300000000 ] - [ 0.0005952100000000, 0.0186830300000000, -0.0006714200000000 ] - [ -0.0001870800000000, 0.0079384700000000, -0.0002662600000000 ] - [ 0.0007430700000000, -0.0001224600000000, 0.0009402900000000 ] - [ 0.0008404700000000, -0.0000386000000000, 0.0006875800000000 ] - [ 0.0009399100000000, 0.0001218000000000, 0.0006484900000000 ] - [ 0.0007692000000000, 0.0000398300000000, 0.0006788500000000 ] - [ 0.0000994600000000, -0.0077930800000000, -0.0000309600000000 ] - [ 0.0001326600000000, -0.0079543600000000, -0.0002378400000000 ] - [ 0.0002061100000000, -0.0077946700000000, -0.0000718100000000 ] - [ 0.0000954700000000, -0.0079545200000000, -0.0002598100000000 ] - [ -0.0003479500000000, 0.0081818000000000, 0.0003933300000000 ] - [ 0.0001123800000000, 0.0081819800000000, 0.0004230100000000 ] - [ -0.0000089600000000, 0.0078590000000000, 0.0001581500000000 ] - [ -0.0003294300000000, 0.0078583400000000, 0.0000573600000000 ] - [ 0.0000137400000000, -0.0001194400000000, -0.0006954500000000 ] - [ -0.0001467500000000, -0.0001235100000000, -0.0006589500000000 ] - [ -0.0001478500000000, 0.0001148100000000, -0.0006709500000000 ] - [ -0.0000567900000000, 0.0001205900000000, -0.0006895200000000 ] - [ 0.0001048900000000, 0.0018002400000000, 0.0071136200000000 ] - [ -0.0001274700000000, -0.0000673200000000, 0.0007420900000000 ] - [ -0.0000859000000000, 0.0005311800000000, 0.0003633400000000 ] - [ -0.0001163700000000, 0.0000675500000000, 0.0007096300000000 ] - [ -0.0006650900000000, -0.0001201900000000, 0.0006567900000000 ] - [ -0.0052852700000000, 0.0014309300000000, 0.0022141700000000 ] - [ -0.0009563300000000, 0.0001254600000000, 0.0006642400000000 ] - [ -0.0004392200000000, 0.0004432900000000, 0.0005519700000000 ] - [ 0.0002082300000000, 0.0073891700000000, 0.0001271900000000 ] - [ 0.0001217700000000, 0.0078745000000000, -0.0002366600000000 ] - [ 0.0001105000000000, 0.0082790400000000, -0.0003560400000000 ] - [ 0.0001053000000000, 0.0080350200000000, -0.0002612500000000 ] - [ 0.0003332600000000, 0.0001520300000000, 0.0023095600000000 ] - [ 0.0000362100000000, -0.0000350500000000, 0.0007613900000000 ] - [ 0.0000743400000000, 0.0002471600000000, 0.0004095800000000 ] - [ 0.0000801400000000, 0.0000374400000000, 0.0007105700000000 ] - [ 0.0016937700000000, -0.0001637900000000, -0.0011187700000000 ] - [ 0.0005083400000000, -0.0000819700000000, -0.0008260600000000 ] - [ 0.0004986800000000, 0.0003251400000000, -0.0005288600000000 ] - [ 0.0009901000000000, 0.0000747800000000, -0.0006428300000000 ] - [ -0.0002314400000000, -0.0083295300000000, 0.0004160200000000 ] - [ 0.0000027800000000, -0.0083286800000000, 0.0003074700000000 ] - [ -0.0001498600000000, -0.0077117000000000, 0.0001824900000000 ] - [ -0.0001885500000000, -0.0077119700000000, 0.0001952900000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005482100000000, -0.0012827300000000, 0.0003085800000000 ] - [ -0.0006209400000000, -0.0000693400000000, -0.0000311900000000 ] - [ -0.0003670800000000, 0.0009223100000000, 0.0005367200000000 ] - [ -0.0006588800000000, 0.0000698100000000, -0.0000163600000000 ] - [ 0.0001432400000000, -0.0001542200000000, -0.0003456600000000 ] - [ -0.0003685600000000, -0.0003092400000000, 0.0002205800000000 ] - [ 0.0000255700000000, 0.0001485800000000, -0.0003846500000000 ] - [ 0.0002137500000000, 0.0002715700000000, -0.0004550500000000 ] - [ 0.0004812500000000, -0.0004872500000000, -0.0003876800000000 ] - [ 0.0005723100000000, -0.0000934200000000, -0.0000180700000000 ] - [ 0.0006939800000000, 0.0004153400000000, 0.0001238100000000 ] - [ 0.0005275800000000, 0.0000887400000000, -0.0000011100000000 ] - [ 0.0005923600000000, -0.0017985600000000, -0.0003586400000000 ] - [ 0.0000124700000000, -0.0001844400000000, 0.0000260500000000 ] - [ 0.0002908200000000, 0.0006082500000000, -0.0001059400000000 ] - [ 0.0006814500000000, 0.0001504700000000, -0.0000031700000000 ] - [ -0.0007114400000000, -0.0000794100000000, 0.0000634100000000 ] - [ -0.0003848500000000, -0.0001299400000000, 0.0001156200000000 ] - [ -0.0005318400000000, 0.0000844400000000, 0.0000448500000000 ] - [ -0.0006983200000000, 0.0001295100000000, 0.0000236200000000 ] - [ -0.0006443700000000, -0.0014345900000000, 0.0002382400000000 ] - [ -0.0003890300000000, -0.0000841400000000, 0.0004534000000000 ] - [ -0.0007296000000000, 0.0007946300000000, 0.0001692100000000 ] - [ 0.0000000900000000, 0.0000779100000000, 0.0003154100000000 ] - [ 0.0004244100000000, -0.0002775200000000, 0.0008273000000000 ] - [ 0.0000297800000000, -0.0000784200000000, 0.0004082900000000 ] - [ 0.0000640800000000, 0.0002429300000000, 0.0003324000000000 ] - [ 0.0000932600000000, 0.0000770100000000, 0.0003850000000000 ] - [ -0.0000476300000000, -0.0006009500000000, -0.0005527600000000 ] - [ -0.0000402200000000, -0.0000766600000000, -0.0003562500000000 ] - [ 0.0003708600000000, 0.0005483400000000, -0.0009067200000000 ] - [ -0.0001692200000000, 0.0000800600000000, -0.0004200900000000 ] - [ -0.0009790900000000, -0.0003910300000000, -0.0000664000000000 ] - [ 0.0000418400000000, -0.0002986700000000, 0.0008680000000000 ] - [ -0.0003949400000000, 0.0003651000000000, 0.0011934500000000 ] - [ -0.0010034100000000, 0.0003041800000000, 0.0010569300000000 ] - [ -0.0007335400000000, -0.0003797200000000, -0.0000281000000000 ] - [ -0.0006259300000000, -0.0000615200000000, -0.0009039400000000 ] - [ -0.0004619000000000, 0.0003620800000000, -0.0011392600000000 ] - [ -0.0006679400000000, 0.0000674300000000, -0.0009605600000000 ] - [ 0.0203890900000000, -0.0380004700000000, -0.0201548200000000 ] - [ 0.0006533800000000, -0.0001255900000000, -0.0009687800000000 ] - [ 0.0012998300000000, 0.0021663200000000, -0.0016803900000000 ] - [ 0.0004930000000000, 0.0001319000000000, -0.0009423200000000 ] - [ 0.0009278100000000, -0.0004030300000000, 0.0010105000000000 ] - [ 0.0005164300000000, -0.0003895600000000, 0.0009519100000000 ] - [ 0.0004528700000000, 0.0003621000000000, 0.0010150300000000 ] - [ 0.0006768200000000, 0.0003599500000000, 0.0009921700000000 ] - [ -0.0225687200000000, 0.0549526900000000, 0.0268204100000000 ] - [ -0.0001078600000000, -0.0078149700000000, -0.0002099900000000 ] - [ 0.0001106000000000, -0.0097553600000000, -0.0005455800000000 ] - [ -0.0000774900000000, -0.0080783600000000, -0.0002668600000000 ] - [ 0.0000530000000000, 0.0085433000000000, 0.0004630800000000 ] - [ 0.0000777400000000, 0.0083044800000000, 0.0002690800000000 ] - [ 0.0001466700000000, 0.0076267500000000, 0.0001465700000000 ] - [ 0.0002294300000000, 0.0077231400000000, 0.0001753300000000 ] - [ 0.0018429300000000, -0.0003642700000000, 0.0001630200000000 ] - [ -0.0002085700000000, 0.0001732300000000, -0.0006289700000000 ] - [ -0.0002761100000000, -0.0003092500000000, -0.0008868700000000 ] - [ 0.0002681400000000, -0.0001950200000000, -0.0007149500000000 ] - [ -0.0001879200000000, -0.0081030100000000, 0.0001262400000000 ] - [ 0.0003275400000000, -0.0080277900000000, 0.0001260700000000 ] - [ 0.0003277900000000, -0.0081072200000000, 0.0004759100000000 ] - [ -0.0000276300000000, -0.0080285600000000, 0.0003077400000000 ] - [ -0.0011526800000000, 0.0002982000000000, -0.0003598600000000 ] - [ -0.0007770400000000, 0.0000767400000000, -0.0006729100000000 ] - [ -0.0007380900000000, -0.0002670800000000, -0.0007854300000000 ] - [ -0.0008765400000000, -0.0000737500000000, -0.0006878800000000 ] - [ -0.0006712600000000, 0.0016788000000000, 0.0004885600000000 ] - [ -0.0001107900000000, 0.0079142400000000, -0.0002386200000000 ] - [ -0.0008713200000000, -0.0029471400000000, 0.0001792000000000 ] - [ -0.0000746100000000, 0.0079799300000000, -0.0002390800000000 ] - [ 0.0009212700000000, 0.0001209500000000, 0.0004110700000000 ] - [ 0.0008211200000000, 0.0000380500000000, 0.0006628500000000 ] - [ 0.0007264400000000, -0.0001199800000000, 0.0007004000000000 ] - [ 0.0008925700000000, -0.0000390500000000, 0.0006717000000000 ] - [ 0.0001626600000000, -0.0081208700000000, -0.0004720000000000 ] - [ 0.0001318200000000, -0.0079581400000000, -0.0002639500000000 ] - [ 0.0000573300000000, -0.0081198800000000, -0.0004306000000000 ] - [ 0.0001687700000000, -0.0079583600000000, -0.0002423400000000 ] - [ 0.0000842100000000, 0.0077337600000000, 0.0001100600000000 ] - [ -0.0003752900000000, 0.0077321400000000, 0.0000806000000000 ] - [ -0.0002507400000000, 0.0080610900000000, 0.0003466100000000 ] - [ 0.0000660900000000, 0.0080584400000000, 0.0004455500000000 ] - [ -0.0001852600000000, 0.0001192400000000, -0.0007514400000000 ] - [ -0.0000270400000000, 0.0001230000000000, -0.0007857200000000 ] - [ -0.0000269400000000, -0.0001149100000000, -0.0007729000000000 ] - [ -0.0001182300000000, -0.0001204700000000, -0.0007524700000000 ] - [ -0.0002736200000000, -0.0017986200000000, -0.0057012900000000 ] - [ -0.0000448300000000, 0.0000675000000000, 0.0007052900000000 ] - [ -0.0000896800000000, -0.0005298700000000, 0.0010719400000000 ] - [ -0.0000576800000000, -0.0000673400000000, 0.0007351500000000 ] - [ -0.0010011800000000, 0.0001203700000000, 0.0006934200000000 ] - [ 0.0036265600000000, -0.0014313100000000, -0.0008744200000000 ] - [ -0.0007100100000000, -0.0001254200000000, 0.0006858200000000 ] - [ -0.0012163100000000, -0.0004416300000000, 0.0007966500000000 ] - [ 0.0000551600000000, 0.0085214800000000, -0.0006279500000000 ] - [ 0.0001430300000000, 0.0080377100000000, -0.0002649200000000 ] - [ 0.0001518000000000, 0.0076375300000000, -0.0001482200000000 ] - [ 0.0001588000000000, 0.0078777200000000, -0.0002405500000000 ] - [ -0.0001562800000000, -0.0001547000000000, -0.0008594500000000 ] - [ 0.0001403100000000, 0.0000346500000000, 0.0006784800000000 ] - [ 0.0000992800000000, -0.0002453300000000, 0.0010374700000000 ] - [ 0.0000958000000000, -0.0000368000000000, 0.0007299400000000 ] - [ -0.0000287300000000, 0.0001597900000000, -0.0002310300000000 ] - [ 0.0011559700000000, 0.0000807800000000, -0.0005244500000000 ] - [ 0.0011662700000000, -0.0003223600000000, -0.0008204200000000 ] - [ 0.0006707800000000, -0.0000740800000000, -0.0007073000000000 ] - [ -0.0000282100000000, -0.0075904800000000, 0.0000876000000000 ] - [ -0.0002670500000000, -0.0075872600000000, 0.0001951500000000 ] - [ -0.0001128900000000, -0.0082039300000000, 0.0003210000000000 ] - [ -0.0000746300000000, -0.0082016500000000, 0.0003079000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004270800000000, -0.0008285400000000, 0.0030990600000000 ] - [ -0.0005432600000000, 0.0000215500000000, -0.0000039300000000 ] - [ -0.0007086300000000, -0.0005670400000000, 0.0001194100000000 ] - [ -0.0005492700000000, -0.0000232800000000, -0.0000182400000000 ] - [ -0.0000241600000000, -0.0000047100000000, -0.0004731400000000 ] - [ 0.0007611800000000, -0.0000067700000000, -0.0008741100000000 ] - [ 0.0000641000000000, -0.0000026400000000, -0.0004191000000000 ] - [ 0.0000597100000000, 0.0000208500000000, -0.0004614200000000 ] - [ -0.0000579000000000, 0.0006945400000000, -0.0010140600000000 ] - [ 0.0007060900000000, 0.0000414200000000, -0.0000522500000000 ] - [ 0.0005069400000000, -0.0002690500000000, -0.0000831400000000 ] - [ 0.0006439300000000, -0.0000330900000000, -0.0000403400000000 ] - [ 0.0006376100000000, 0.0004816700000000, 0.0013288400000000 ] - [ 0.0008663500000000, 0.0000451300000000, 0.0000806200000000 ] - [ 0.0006565300000000, -0.0000734100000000, 0.0001699800000000 ] - [ 0.0005846800000000, -0.0000173500000000, 0.0000836500000000 ] - [ -0.0004817200000000, -0.0000284500000000, -0.0001449100000000 ] - [ -0.0007954500000000, 0.0000264500000000, -0.0002431000000000 ] - [ -0.0005735800000000, 0.0000227100000000, -0.0000716600000000 ] - [ -0.0005618900000000, -0.0000359300000000, -0.0000594800000000 ] - [ -0.0004624400000000, -0.0000102300000000, 0.0012157400000000 ] - [ 0.0000023100000000, -0.0000173900000000, 0.0005045700000000 ] - [ -0.0000843700000000, -0.0001662200000000, 0.0005543000000000 ] - [ -0.0000692700000000, 0.0000045600000000, 0.0004732100000000 ] - [ -0.0002925000000000, 0.0000943100000000, -0.0006627600000000 ] - [ 0.0001374900000000, 0.0000085000000000, 0.0002811800000000 ] - [ 0.0001171600000000, -0.0000520200000000, 0.0002252100000000 ] - [ 0.0001147500000000, -0.0000061500000000, 0.0003074100000000 ] - [ -0.0005315200000000, 0.0004433800000000, 0.0006658800000000 ] - [ -0.0001541500000000, -0.0000046900000000, -0.0003114100000000 ] - [ -0.0001537200000000, 0.0000972900000000, -0.0002273100000000 ] - [ -0.0000858900000000, -0.0000085800000000, -0.0003205400000000 ] - [ -0.0008538000000000, 0.0003432300000000, 0.0014209700000000 ] - [ -0.0000037200000000, 0.0000793500000000, 0.0011163900000000 ] - [ -0.0007334400000000, -0.0002702000000000, 0.0011017100000000 ] - [ -0.0004055100000000, -0.0001304100000000, 0.0009433600000000 ] - [ -0.0004425900000000, 0.0002228600000000, -0.0023112700000000 ] - [ -0.0005965600000000, 0.0000059700000000, -0.0010196600000000 ] - [ -0.0007755300000000, -0.0001884600000000, -0.0011616100000000 ] - [ -0.0005788800000000, -0.0000000400000000, -0.0009848300000000 ] - [ -0.0097215800000000, 0.0189199600000000, 0.0119722800000000 ] - [ 0.0006016200000000, 0.0000252800000000, -0.0008956900000000 ] - [ 0.0003491800000000, -0.0004910500000000, -0.0005245100000000 ] - [ 0.0006352500000000, -0.0000201100000000, -0.0009121900000000 ] - [ 0.0015679400000000, 0.0002144700000000, 0.0006964000000000 ] - [ 0.0005203600000000, 0.0002582500000000, 0.0007865400000000 ] - [ 0.0007230400000000, -0.0001715700000000, 0.0008356500000000 ] - [ 0.0005510100000000, -0.0001681200000000, 0.0008635600000000 ] - [ 0.0125833600000000, -0.0342968900000000, -0.0260101000000000 ] - [ -0.0001519300000000, -0.0079971900000000, -0.0003105300000000 ] - [ -0.0001434400000000, -0.0076555600000000, -0.0002653400000000 ] - [ -0.0001520300000000, -0.0079385100000000, -0.0002789100000000 ] - [ 0.0006471700000000, 0.0077416200000000, 0.0003150300000000 ] - [ -0.0000441800000000, 0.0079364800000000, 0.0003032300000000 ] - [ 0.0001493900000000, 0.0080567800000000, 0.0002767600000000 ] - [ 0.0000761600000000, 0.0080315400000000, 0.0002928100000000 ] - [ 0.0002997500000000, -0.0002667100000000, -0.0015006100000000 ] - [ 0.0000621000000000, -0.0000622900000000, -0.0009674200000000 ] - [ 0.0001206000000000, 0.0000813400000000, -0.0008533600000000 ] - [ 0.0000078100000000, 0.0000825400000000, -0.0007901000000000 ] - [ 0.0004559100000000, -0.0077280100000000, 0.0002424100000000 ] - [ 0.0000180200000000, -0.0078980100000000, 0.0003070400000000 ] - [ 0.0003046600000000, -0.0080775000000000, 0.0002419900000000 ] - [ -0.0000208400000000, -0.0080802100000000, 0.0003064900000000 ] - [ -0.0016710800000000, -0.0006448900000000, 0.0003495800000000 ] - [ -0.0007852500000000, -0.0000435900000000, -0.0006484900000000 ] - [ -0.0008979800000000, 0.0001473100000000, -0.0006130000000000 ] - [ -0.0007905700000000, 0.0000299400000000, -0.0006571800000000 ] - [ 0.0001480800000000, 0.0086905600000000, -0.0013601200000000 ] - [ -0.0001456000000000, 0.0079669200000000, -0.0002921100000000 ] - [ -0.0003388200000000, 0.0084056100000000, -0.0016329300000000 ] - [ -0.0001595000000000, 0.0079676200000000, -0.0002949000000000 ] - [ 0.0007186500000000, 0.0000062900000000, 0.0011117000000000 ] - [ 0.0008407300000000, -0.0000030700000000, 0.0007207700000000 ] - [ 0.0009068000000000, -0.0000122500000000, 0.0007948800000000 ] - [ 0.0008012600000000, 0.0000056100000000, 0.0006987000000000 ] - [ 0.0001151000000000, -0.0077741300000000, 0.0002308600000000 ] - [ 0.0001124300000000, -0.0079610800000000, -0.0002119500000000 ] - [ 0.0002145200000000, -0.0077309900000000, 0.0002332100000000 ] - [ 0.0001192200000000, -0.0079390500000000, -0.0002118200000000 ] - [ -0.0003202300000000, 0.0081248300000000, 0.0002956700000000 ] - [ 0.0000370500000000, 0.0080950900000000, 0.0002954200000000 ] - [ -0.0003364600000000, 0.0077590000000000, 0.0001844300000000 ] - [ -0.0000807200000000, 0.0078588800000000, 0.0001841200000000 ] - [ -0.0002645000000000, -0.0000347200000000, -0.0003390500000000 ] - [ -0.0000839700000000, -0.0000612300000000, -0.0005232100000000 ] - [ -0.0001325200000000, 0.0000379200000000, -0.0006093200000000 ] - [ -0.0000645500000000, 0.0000477200000000, -0.0006434400000000 ] - [ 0.0003042800000000, 0.0049208400000000, 0.0088021600000000 ] - [ -0.0001229800000000, -0.0000050300000000, 0.0007120200000000 ] - [ -0.0001229700000000, -0.0000246400000000, 0.0005198200000000 ] - [ -0.0001118800000000, 0.0000046400000000, 0.0007051400000000 ] - [ -0.0007556200000000, -0.0000201100000000, 0.0005965800000000 ] - [ -0.0029884500000000, 0.0013498400000000, 0.0001363300000000 ] - [ -0.0008523700000000, 0.0000149900000000, 0.0006352400000000 ] - [ -0.0006997100000000, 0.0000843200000000, 0.0005547500000000 ] - [ 0.0002018900000000, 0.0075743400000000, 0.0004431500000000 ] - [ 0.0001121800000000, 0.0079379700000000, -0.0001970800000000 ] - [ 0.0001489100000000, 0.0080572400000000, -0.0001919000000000 ] - [ 0.0001187400000000, 0.0079625800000000, -0.0002255400000000 ] - [ 0.0004387300000000, 0.0009136900000000, 0.0028169000000000 ] - [ 0.0000220600000000, 0.0000114800000000, 0.0007617600000000 ] - [ 0.0001126700000000, -0.0000198200000000, 0.0008058800000000 ] - [ 0.0000472600000000, -0.0000073900000000, 0.0007418800000000 ] - [ -0.0000007600000000, -0.0003596900000000, -0.0005564700000000 ] - [ 0.0008863500000000, -0.0000480300000000, -0.0007520100000000 ] - [ 0.0006596700000000, 0.0001726700000000, -0.0006759500000000 ] - [ 0.0009229000000000, 0.0000441700000000, -0.0006985000000000 ] - [ -0.0005286600000000, -0.0080103400000000, 0.0003357700000000 ] - [ 0.0002082900000000, -0.0081179500000000, 0.0003352900000000 ] - [ -0.0001714400000000, -0.0078960600000000, 0.0002341600000000 ] - [ -0.0001225200000000, -0.0078836100000000, 0.0002341600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007822400000000, 0.0009270600000000, -0.0032776500000000 ] - [ -0.0006358900000000, -0.0000211300000000, -0.0000387700000000 ] - [ -0.0004725800000000, 0.0005655500000000, -0.0001672200000000 ] - [ -0.0006298700000000, 0.0000230400000000, -0.0000244300000000 ] - [ 0.0002108300000000, 0.0000050200000000, -0.0002759800000000 ] - [ -0.0005769100000000, 0.0000073100000000, 0.0001201800000000 ] - [ 0.0001225200000000, 0.0000021900000000, -0.0003295500000000 ] - [ 0.0001256800000000, -0.0000217900000000, -0.0002880300000000 ] - [ 0.0012314800000000, -0.0006880700000000, 0.0009674600000000 ] - [ 0.0004745400000000, -0.0000408700000000, 0.0000093800000000 ] - [ 0.0006716300000000, 0.0002661400000000, 0.0000411600000000 ] - [ 0.0005360500000000, 0.0000327600000000, -0.0000026600000000 ] - [ 0.0005258600000000, -0.0004878100000000, -0.0012864000000000 ] - [ 0.0003187000000000, -0.0000447500000000, -0.0000373700000000 ] - [ 0.0005230500000000, 0.0000723400000000, -0.0001271800000000 ] - [ 0.0005957000000000, 0.0000169800000000, -0.0000403400000000 ] - [ -0.0006956900000000, 0.0000280800000000, 0.0001878500000000 ] - [ -0.0003866700000000, -0.0000263400000000, 0.0002857400000000 ] - [ -0.0006051800000000, -0.0000225200000000, 0.0001149900000000 ] - [ -0.0006177700000000, 0.0000358300000000, 0.0001031700000000 ] - [ 0.0002638400000000, 0.0000072400000000, -0.0004630400000000 ] - [ -0.0001878600000000, 0.0000174700000000, 0.0002454600000000 ] - [ -0.0000981100000000, 0.0001620700000000, 0.0001968300000000 ] - [ -0.0001168000000000, -0.0000045900000000, 0.0002764000000000 ] - [ 0.0004795900000000, -0.0000936800000000, 0.0014099200000000 ] - [ 0.0000490600000000, -0.0000081900000000, 0.0004669400000000 ] - [ 0.0000693000000000, 0.0000507100000000, 0.0005230100000000 ] - [ 0.0000715900000000, 0.0000059800000000, 0.0004410600000000 ] - [ 0.0003104300000000, -0.0004042900000000, -0.0013799600000000 ] - [ -0.0000316800000000, 0.0000048600000000, -0.0004361600000000 ] - [ -0.0000352200000000, -0.0000986200000000, -0.0005161400000000 ] - [ -0.0000995900000000, 0.0000082500000000, -0.0004270800000000 ] - [ -0.0003660400000000, -0.0003485700000000, 0.0004732000000000 ] - [ -0.0012176600000000, -0.0000832000000000, 0.0007790600000000 ] - [ -0.0004881000000000, 0.0002645200000000, 0.0007923400000000 ] - [ -0.0008142500000000, 0.0001230800000000, 0.0009521500000000 ] - [ -0.0007779800000000, -0.0002169800000000, 0.0004080100000000 ] - [ -0.0006252300000000, -0.0000004100000000, -0.0008754100000000 ] - [ -0.0004479700000000, 0.0001952700000000, -0.0007309400000000 ] - [ -0.0006427800000000, 0.0000055900000000, -0.0009097200000000 ] - [ 0.0111737100000000, -0.0193670800000000, -0.0138598400000000 ] - [ 0.0006200800000000, -0.0000194000000000, -0.0010002300000000 ] - [ 0.0008715400000000, 0.0004923400000000, -0.0013741100000000 ] - [ 0.0005865700000000, 0.0000254000000000, -0.0009837400000000 ] - [ -0.0003383100000000, -0.0002182200000000, 0.0011994400000000 ] - [ 0.0007024200000000, -0.0002621100000000, 0.0011096600000000 ] - [ 0.0005002700000000, 0.0001639700000000, 0.0010593400000000 ] - [ 0.0006715200000000, 0.0001615100000000, 0.0010320900000000 ] - [ -0.0129866800000000, 0.0187231200000000, 0.0256134100000000 ] - [ -0.0001123400000000, -0.0079173900000000, -0.0002017200000000 ] - [ -0.0001208700000000, -0.0082515100000000, -0.0002441700000000 ] - [ -0.0001125600000000, -0.0079747000000000, -0.0002324500000000 ] - [ -0.0003838800000000, 0.0081716500000000, 0.0001986900000000 ] - [ 0.0003073000000000, 0.0079769700000000, 0.0002107000000000 ] - [ 0.0001147400000000, 0.0078568800000000, 0.0002360100000000 ] - [ 0.0001871100000000, 0.0078836500000000, 0.0002205200000000 ] - [ -0.0001182800000000, 0.0002619900000000, 0.0000564200000000 ] - [ 0.0001110900000000, 0.0000611800000000, -0.0004787600000000 ] - [ 0.0000563100000000, -0.0000802700000000, -0.0005898500000000 ] - [ 0.0001647500000000, -0.0000817000000000, -0.0006563500000000 ] - [ -0.0001918700000000, -0.0081850900000000, 0.0002711200000000 ] - [ 0.0002449900000000, -0.0080158700000000, 0.0002073000000000 ] - [ -0.0000423900000000, -0.0078363600000000, 0.0002706500000000 ] - [ 0.0002845000000000, -0.0078342500000000, 0.0002068200000000 ] - [ 0.0000001800000000, 0.0006344700000000, -0.0016805500000000 ] - [ -0.0008741500000000, 0.0000428800000000, -0.0006953000000000 ] - [ -0.0007614000000000, -0.0001458500000000, -0.0007306300000000 ] - [ -0.0008689300000000, -0.0000297100000000, -0.0006865200000000 ] - [ -0.0004095100000000, 0.0072090900000000, 0.0008433400000000 ] - [ -0.0001188600000000, 0.0079465500000000, -0.0002192100000000 ] - [ 0.0000862900000000, 0.0075606300000000, 0.0011158100000000 ] - [ -0.0001048900000000, 0.0079464600000000, -0.0002169900000000 ] - [ 0.0009401400000000, -0.0000060000000000, 0.0002349100000000 ] - [ 0.0008177200000000, 0.0000029900000000, 0.0006234200000000 ] - [ 0.0007539800000000, 0.0000120000000000, 0.0005483700000000 ] - [ 0.0008571100000000, -0.0000052200000000, 0.0006458700000000 ] - [ 0.0001493300000000, -0.0081416600000000, -0.0007429700000000 ] - [ 0.0001514000000000, -0.0079520700000000, -0.0002986600000000 ] - [ 0.0000505700000000, -0.0081794900000000, -0.0007408600000000 ] - [ 0.0001450000000000, -0.0079736900000000, -0.0002987600000000 ] - [ 0.0000544400000000, 0.0077895700000000, 0.0002161100000000 ] - [ -0.0003004000000000, 0.0078191000000000, 0.0002155400000000 ] - [ 0.0000716900000000, 0.0081533800000000, 0.0003263200000000 ] - [ -0.0001838000000000, 0.0080535300000000, 0.0003256200000000 ] - [ 0.0000885100000000, 0.0000344900000000, -0.0011060600000000 ] - [ -0.0000897100000000, 0.0000605300000000, -0.0009222200000000 ] - [ -0.0000422100000000, -0.0000378500000000, -0.0008358000000000 ] - [ -0.0001096400000000, -0.0000474000000000, -0.0008023500000000 ] - [ -0.0004825800000000, -0.0049905800000000, -0.0074538900000000 ] - [ -0.0000518300000000, 0.0000051200000000, 0.0007347300000000 ] - [ -0.0000508700000000, 0.0000263500000000, 0.0009263300000000 ] - [ -0.0000630900000000, -0.0000043100000000, 0.0007409200000000 ] - [ -0.0009024000000000, 0.0000200900000000, 0.0007474800000000 ] - [ 0.0013060400000000, -0.0013422900000000, 0.0012244100000000 ] - [ -0.0008064800000000, -0.0000146900000000, 0.0007090000000000 ] - [ -0.0009575100000000, -0.0000833400000000, 0.0007894300000000 ] - [ 0.0000629600000000, 0.0083377900000000, -0.0009515500000000 ] - [ 0.0001518700000000, 0.0079746900000000, -0.0003132100000000 ] - [ 0.0001151800000000, 0.0078572200000000, -0.0003199200000000 ] - [ 0.0001451000000000, 0.0079505200000000, -0.0002850300000000 ] - [ -0.0002550200000000, -0.0008960200000000, -0.0013413800000000 ] - [ 0.0001525400000000, -0.0000113300000000, 0.0006839200000000 ] - [ 0.0000621200000000, 0.0000198200000000, 0.0006377800000000 ] - [ 0.0001273600000000, 0.0000076700000000, 0.0007036800000000 ] - [ 0.0016637400000000, 0.0003593800000000, -0.0007864600000000 ] - [ 0.0007718900000000, 0.0000474800000000, -0.0005909500000000 ] - [ 0.0009989700000000, -0.0001711500000000, -0.0006653200000000 ] - [ 0.0007348200000000, -0.0000439400000000, -0.0006443300000000 ] - [ 0.0002622700000000, -0.0079044300000000, 0.0001760300000000 ] - [ -0.0004710700000000, -0.0077958900000000, 0.0001749900000000 ] - [ -0.0000926800000000, -0.0080158500000000, 0.0002769200000000 ] - [ -0.0001417200000000, -0.0080292700000000, 0.0002767000000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000356700000000, 0.0000000000000000, 0.0003106200000000 ] - [ -0.0015058000000000, 0.0000000000000000, -0.0000032800000000 ] - [ -0.0004460500000000, 0.0000000000000000, 0.0000908600000000 ] - [ -0.0007305700000000, 0.0000000000000000, -0.0000649500000000 ] - [ 0.0002937200000000, -0.0004040200000000, -0.0006212200000000 ] - [ -0.0001122800000000, 0.0000514500000000, -0.0002604800000000 ] - [ 0.0002937200000000, 0.0004040200000000, -0.0006212200000000 ] - [ -0.0001122800000000, -0.0000514500000000, -0.0002604800000000 ] - [ 0.0004690200000000, 0.0001037300000000, -0.0001566800000000 ] - [ 0.0006440300000000, -0.0001142800000000, 0.0000144700000000 ] - [ 0.0004690200000000, -0.0001037300000000, -0.0001566800000000 ] - [ 0.0006440300000000, 0.0001142800000000, 0.0000144700000000 ] - [ 0.0015499600000000, 0.0006191700000000, 0.0002403300000000 ] - [ 0.0002156400000000, -0.0000485400000000, 0.0000077100000000 ] - [ 0.0015499600000000, -0.0006191700000000, 0.0002403300000000 ] - [ 0.0002156400000000, 0.0000485400000000, 0.0000077100000000 ] - [ -0.0002937700000000, 0.0000000000000000, -0.0001355500000000 ] - [ -0.0008255700000000, 0.0000000000000000, -0.0000056000000000 ] - [ -0.0004649700000000, 0.0000000000000000, 0.0000079300000000 ] - [ -0.0007132500000000, 0.0000000000000000, 0.0000137900000000 ] - [ -0.0007228900000000, 0.0000000000000000, 0.0002617700000000 ] - [ 0.0063311700000000, 0.0000000000000000, -0.0009016300000000 ] - [ -0.0002778800000000, 0.0000000000000000, 0.0003204000000000 ] - [ 0.0000290200000000, 0.0000000000000000, 0.0004581300000000 ] - [ 0.0003269800000000, -0.0000055500000000, 0.0003690300000000 ] - [ -0.0001078600000000, -0.0000614500000000, 0.0003348400000000 ] - [ 0.0003269800000000, 0.0000055500000000, 0.0003690300000000 ] - [ -0.0001078600000000, 0.0000614500000000, 0.0003348400000000 ] - [ 0.0009127100000000, 0.0000000000000000, 0.0005193200000000 ] - [ -0.0004188000000000, 0.0000000000000000, -0.0002995200000000 ] - [ 0.0001145800000000, 0.0000000000000000, -0.0004636500000000 ] - [ -0.0002602400000000, 0.0000000000000000, -0.0003294200000000 ] - [ 0.0090133800000000, 0.0000000000000000, 0.0161513400000000 ] - [ -0.0012882500000000, 0.0000000000000000, 0.0009500400000000 ] - [ -0.0002811800000000, 0.0000000000000000, 0.0009860900000000 ] - [ -0.0008945400000000, 0.0000000000000000, 0.0009773900000000 ] - [ -0.0004315400000000, 0.0000000000000000, -0.0011749100000000 ] - [ -0.0009620200000000, 0.0000000000000000, -0.0009206900000000 ] - [ -0.0004786400000000, 0.0000000000000000, -0.0009732200000000 ] - [ -0.0007595800000000, 0.0000000000000000, -0.0009855300000000 ] - [ 0.0001075600000000, 0.0011364700000000, -0.0002643500000000 ] - [ 0.0002917400000000, -0.0003905200000000, -0.0009504100000000 ] - [ 0.0001075600000000, -0.0011364700000000, -0.0002643500000000 ] - [ 0.0002917400000000, 0.0003905200000000, -0.0009504100000000 ] - [ 0.0011090100000000, -0.0001220700000000, 0.0009033500000000 ] - [ 0.0003031800000000, 0.0000364200000000, 0.0009045600000000 ] - [ 0.0011090100000000, 0.0001220700000000, 0.0009033500000000 ] - [ 0.0003031800000000, -0.0000364200000000, 0.0009045600000000 ] - [ 0.0022213800000000, -0.0097354400000000, -0.0000415500000000 ] - [ 0.0002846800000000, -0.0076647600000000, -0.0002792400000000 ] - [ -0.0001926500000000, -0.0075942100000000, -0.0002224800000000 ] - [ 0.0000314500000000, -0.0081403000000000, -0.0003326300000000 ] - [ -0.0017254500000000, 0.0081668700000000, 0.0006674200000000 ] - [ 0.0004309800000000, 0.0079176800000000, 0.0002181700000000 ] - [ -0.0000736800000000, 0.0079584500000000, 0.0002175000000000 ] - [ 0.0003002300000000, 0.0079303100000000, 0.0002298300000000 ] - [ -0.0253237400000000, 0.0000000000000000, -0.0211310700000000 ] - [ 0.0004476300000000, 0.0000000000000000, -0.0006686400000000 ] - [ -0.0001550700000000, 0.0000000000000000, -0.0007911500000000 ] - [ 0.0002595100000000, 0.0000000000000000, -0.0006984300000000 ] - [ -0.0000736800000000, -0.0079584500000000, 0.0002175000000000 ] - [ 0.0003002300000000, -0.0079303100000000, 0.0002298300000000 ] - [ -0.0017254500000000, -0.0081668700000000, 0.0006674200000000 ] - [ 0.0004309800000000, -0.0079176800000000, 0.0002181700000000 ] - [ -0.0011593000000000, -0.0000820000000000, -0.0005476700000000 ] - [ -0.0005982900000000, 0.0000268400000000, -0.0006828900000000 ] - [ -0.0011593000000000, 0.0000820000000000, -0.0005476700000000 ] - [ -0.0005982900000000, -0.0000268400000000, -0.0006828900000000 ] - [ 0.0022213800000000, 0.0097354400000000, -0.0000415500000000 ] - [ 0.0002846800000000, 0.0076647600000000, -0.0002792400000000 ] - [ -0.0001926500000000, 0.0075942100000000, -0.0002224800000000 ] - [ 0.0000314500000000, 0.0081403000000000, -0.0003326300000000 ] - [ 0.0005944000000000, 0.0000000000000000, 0.0008656600000000 ] - [ 0.0011367000000000, 0.0000000000000000, 0.0006772400000000 ] - [ 0.0007003600000000, 0.0000000000000000, 0.0006888000000000 ] - [ 0.0009747000000000, 0.0000000000000000, 0.0006795900000000 ] - [ 0.0001293300000000, -0.0079884700000000, -0.0002755700000000 ] - [ 0.0001543700000000, -0.0078991200000000, -0.0002095700000000 ] - [ 0.0001517800000000, -0.0079023100000000, -0.0002575300000000 ] - [ 0.0002195900000000, -0.0080588400000000, -0.0000780400000000 ] - [ -0.0006902900000000, 0.0077112200000000, -0.0000953200000000 ] - [ 0.0000864200000000, 0.0080108300000000, 0.0003196400000000 ] - [ -0.0002985300000000, 0.0079710200000000, 0.0002286000000000 ] - [ 0.0000095200000000, 0.0079662000000000, 0.0002939100000000 ] - [ -0.0002489300000000, 0.0000590300000000, -0.0006825600000000 ] - [ 0.0000455300000000, -0.0000084500000000, -0.0007272400000000 ] - [ -0.0002489300000000, -0.0000590300000000, -0.0006825600000000 ] - [ 0.0000455300000000, 0.0000084500000000, -0.0007272400000000 ] - [ -0.0001088300000000, -0.0002838700000000, 0.0003636800000000 ] - [ 0.0001087200000000, 0.0001914600000000, 0.0008156000000000 ] - [ -0.0001088300000000, 0.0002838700000000, 0.0003636800000000 ] - [ 0.0001087200000000, -0.0001914600000000, 0.0008156000000000 ] - [ -0.0007142300000000, 0.0005788600000000, 0.0006690500000000 ] - [ -0.0002754800000000, -0.0001926000000000, 0.0005444300000000 ] - [ -0.0007142300000000, -0.0005788600000000, 0.0006690500000000 ] - [ -0.0002754800000000, 0.0001926000000000, 0.0005444300000000 ] - [ 0.0001517800000000, 0.0079023100000000, -0.0002575300000000 ] - [ 0.0002195900000000, 0.0080588400000000, -0.0000780400000000 ] - [ 0.0001293300000000, 0.0079884700000000, -0.0002755700000000 ] - [ 0.0001543700000000, 0.0078991200000000, -0.0002095700000000 ] - [ 0.0002091500000000, 0.0000000000000000, 0.0010445200000000 ] - [ 0.0002106800000000, 0.0000000000000000, 0.0004469000000000 ] - [ 0.0000922300000000, 0.0000000000000000, 0.0007806200000000 ] - [ 0.0000917800000000, 0.0000000000000000, 0.0007114100000000 ] - [ 0.0015124900000000, 0.0000000000000000, -0.0007683700000000 ] - [ 0.0065952000000000, 0.0000000000000000, 0.0034072600000000 ] - [ 0.0010452900000000, 0.0000000000000000, -0.0007128900000000 ] - [ 0.0006409500000000, 0.0000000000000000, -0.0006345200000000 ] - [ -0.0006902900000000, -0.0077112200000000, -0.0000953200000000 ] - [ 0.0000864200000000, -0.0080108300000000, 0.0003196400000000 ] - [ -0.0002985300000000, -0.0079710200000000, 0.0002286000000000 ] - [ 0.0000095200000000, -0.0079662000000000, 0.0002939100000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010729700000000, 0.0000000000000000, -0.0004006700000000 ] - [ 0.0003267000000000, 0.0000000000000000, -0.0000377200000000 ] - [ -0.0007315400000000, 0.0000000000000000, -0.0001310500000000 ] - [ -0.0004498700000000, 0.0000000000000000, 0.0000238800000000 ] - [ -0.0001115700000000, 0.0004026900000000, -0.0001260000000000 ] - [ 0.0002993400000000, -0.0000507600000000, -0.0004861600000000 ] - [ -0.0001115700000000, -0.0004026900000000, -0.0001260000000000 ] - [ 0.0002993400000000, 0.0000507600000000, -0.0004861600000000 ] - [ 0.0007116700000000, -0.0001029100000000, 0.0001137900000000 ] - [ 0.0005339600000000, 0.0001146300000000, -0.0000565700000000 ] - [ 0.0007116700000000, 0.0001029100000000, 0.0001137900000000 ] - [ 0.0005339600000000, -0.0001146300000000, -0.0000565700000000 ] - [ -0.0003641500000000, -0.0006233200000000, -0.0001964500000000 ] - [ 0.0009643600000000, 0.0000491000000000, 0.0000338300000000 ] - [ -0.0003641500000000, 0.0006233200000000, -0.0001964500000000 ] - [ 0.0009643600000000, -0.0000491000000000, 0.0000338300000000 ] - [ -0.0008874100000000, 0.0000000000000000, 0.0001761000000000 ] - [ -0.0003534300000000, 0.0000000000000000, 0.0000470800000000 ] - [ -0.0007148200000000, 0.0000000000000000, 0.0000338400000000 ] - [ -0.0004653400000000, 0.0000000000000000, 0.0000277300000000 ] - [ 0.0005347200000000, 0.0000000000000000, 0.0004850000000000 ] - [ -0.0068357100000000, 0.0000000000000000, 0.0017754900000000 ] - [ 0.0000923400000000, 0.0000000000000000, 0.0004268100000000 ] - [ -0.0002158800000000, 0.0000000000000000, 0.0002891800000000 ] - [ -0.0001362300000000, 0.0000037200000000, 0.0003763700000000 ] - [ 0.0002938000000000, 0.0000617000000000, 0.0004127400000000 ] - [ -0.0001362300000000, -0.0000037200000000, 0.0003763700000000 ] - [ 0.0002938000000000, -0.0000617000000000, 0.0004127400000000 ] - [ -0.0010899200000000, 0.0000000000000000, -0.0012335500000000 ] - [ 0.0002329900000000, 0.0000000000000000, -0.0004483300000000 ] - [ -0.0002988300000000, 0.0000000000000000, -0.0002842300000000 ] - [ 0.0000738700000000, 0.0000000000000000, -0.0004179800000000 ] - [ -0.0101473200000000, 0.0000000000000000, -0.0145378200000000 ] - [ 0.0000653300000000, 0.0000000000000000, 0.0009454100000000 ] - [ -0.0009402200000000, 0.0000000000000000, 0.0009113100000000 ] - [ -0.0003261200000000, 0.0000000000000000, 0.0009184600000000 ] - [ -0.0007851900000000, 0.0000000000000000, -0.0007213600000000 ] - [ -0.0002598100000000, 0.0000000000000000, -0.0009765700000000 ] - [ -0.0007405100000000, 0.0000000000000000, -0.0009208400000000 ] - [ -0.0004627500000000, 0.0000000000000000, -0.0009084300000000 ] - [ 0.0011131900000000, -0.0011287800000000, -0.0016239100000000 ] - [ 0.0009261000000000, 0.0003927600000000, -0.0009433000000000 ] - [ 0.0011131900000000, 0.0011287800000000, -0.0016239100000000 ] - [ 0.0009261000000000, -0.0003927600000000, -0.0009433000000000 ] - [ 0.0001165100000000, 0.0001202000000000, 0.0009901300000000 ] - [ 0.0009177400000000, -0.0000356900000000, 0.0009886200000000 ] - [ 0.0001165100000000, -0.0001202000000000, 0.0009901300000000 ] - [ 0.0009177400000000, 0.0000356900000000, 0.0009886200000000 ] - [ -0.0024437300000000, -0.0062108900000000, -0.0004594300000000 ] - [ -0.0005473100000000, -0.0082549200000000, -0.0002303700000000 ] - [ -0.0000701300000000, -0.0083209400000000, -0.0002866100000000 ] - [ -0.0002922600000000, -0.0077757200000000, -0.0001756100000000 ] - [ 0.0019794600000000, 0.0077853800000000, -0.0001199100000000 ] - [ -0.0001680500000000, 0.0079987200000000, 0.0002896400000000 ] - [ 0.0003360800000000, 0.0079567000000000, 0.0002905500000000 ] - [ -0.0000366100000000, 0.0079856600000000, 0.0002775600000000 ] - [ 0.0255822300000000, 0.0000000000000000, 0.0198064600000000 ] - [ -0.0002727700000000, 0.0000000000000000, -0.0007745300000000 ] - [ 0.0003288600000000, 0.0000000000000000, -0.0006542300000000 ] - [ -0.0000840300000000, 0.0000000000000000, -0.0007429900000000 ] - [ 0.0003360800000000, -0.0079567000000000, 0.0002905500000000 ] - [ -0.0000366100000000, -0.0079856600000000, 0.0002775600000000 ] - [ 0.0019794600000000, -0.0077853800000000, -0.0001199100000000 ] - [ -0.0001680500000000, -0.0079987200000000, 0.0002896400000000 ] - [ -0.0005108900000000, 0.0000818600000000, -0.0007959600000000 ] - [ -0.0010719300000000, -0.0000275200000000, -0.0006617700000000 ] - [ -0.0005108900000000, -0.0000818600000000, -0.0007959600000000 ] - [ -0.0010719300000000, 0.0000275200000000, -0.0006617700000000 ] - [ -0.0024437300000000, 0.0062108900000000, -0.0004594300000000 ] - [ -0.0005473100000000, 0.0082549200000000, -0.0002303700000000 ] - [ -0.0000701300000000, 0.0083209400000000, -0.0002866100000000 ] - [ -0.0002922600000000, 0.0077757200000000, -0.0001756100000000 ] - [ 0.0010794300000000, 0.0000000000000000, 0.0004814200000000 ] - [ 0.0005379900000000, 0.0000000000000000, 0.0006681400000000 ] - [ 0.0009662200000000, 0.0000000000000000, 0.0006557700000000 ] - [ 0.0007012500000000, 0.0000000000000000, 0.0006653900000000 ] - [ 0.0001335000000000, -0.0079261800000000, -0.0002310400000000 ] - [ 0.0001075400000000, -0.0080196400000000, -0.0002996700000000 ] - [ 0.0001071500000000, -0.0080184900000000, -0.0002521100000000 ] - [ 0.0000433100000000, -0.0078590400000000, -0.0004307500000000 ] - [ 0.0004288500000000, 0.0082010900000000, 0.0005989300000000 ] - [ -0.0003472900000000, 0.0079068000000000, 0.0001893600000000 ] - [ 0.0000364500000000, 0.0079449300000000, 0.0002793300000000 ] - [ -0.0002703800000000, 0.0079508300000000, 0.0002141900000000 ] - [ 0.0000749400000000, -0.0000577200000000, -0.0007572400000000 ] - [ -0.0002193800000000, 0.0000082000000000, -0.0007161300000000 ] - [ 0.0000749400000000, 0.0000577200000000, -0.0007572400000000 ] - [ -0.0002193800000000, -0.0000082000000000, -0.0007161300000000 ] - [ -0.0000672900000000, 0.0002829300000000, 0.0010769100000000 ] - [ -0.0002819200000000, -0.0001922000000000, 0.0006267000000000 ] - [ -0.0000672900000000, -0.0002829300000000, 0.0010769100000000 ] - [ -0.0002819200000000, 0.0001922000000000, 0.0006267000000000 ] - [ -0.0009513000000000, -0.0005811700000000, 0.0006753900000000 ] - [ -0.0013909900000000, 0.0001910700000000, 0.0007994200000000 ] - [ -0.0009513000000000, 0.0005811700000000, 0.0006753900000000 ] - [ -0.0013909900000000, -0.0001910700000000, 0.0007994200000000 ] - [ 0.0001071500000000, 0.0080184900000000, -0.0002521100000000 ] - [ 0.0000433100000000, 0.0078590400000000, -0.0004307500000000 ] - [ 0.0001335000000000, 0.0079261800000000, -0.0002310400000000 ] - [ 0.0001075400000000, 0.0080196400000000, -0.0002996700000000 ] - [ -0.0000360300000000, 0.0000000000000000, 0.0004038600000000 ] - [ -0.0000363600000000, 0.0000000000000000, 0.0010011500000000 ] - [ 0.0000836200000000, 0.0000000000000000, 0.0006598800000000 ] - [ 0.0000823600000000, 0.0000000000000000, 0.0007344700000000 ] - [ 0.0001601700000000, 0.0000000000000000, -0.0005773600000000 ] - [ -0.0049798800000000, 0.0000000000000000, -0.0047954100000000 ] - [ 0.0006231400000000, 0.0000000000000000, -0.0006320800000000 ] - [ 0.0010303800000000, 0.0000000000000000, -0.0007106400000000 ] - [ 0.0004288500000000, -0.0082010900000000, 0.0005989300000000 ] - [ -0.0003472900000000, -0.0079068000000000, 0.0001893600000000 ] - [ 0.0000364500000000, -0.0079449300000000, 0.0002793300000000 ] - [ -0.0002703800000000, -0.0079508300000000, 0.0002141900000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005890600000000, 0.0011746800000000, -0.0000192100000000 ] - [ -0.0005919900000000, 0.0001195000000000, -0.0000210400000000 ] - [ -0.0005902600000000, -0.0003555900000000, -0.0000208700000000 ] - [ -0.0005898400000000, -0.0001359600000000, -0.0000212800000000 ] - [ -0.0002835500000000, -0.0001698200000000, -0.0005775000000000 ] - [ 0.0001947200000000, -0.0000000600000000, -0.0004404500000000 ] - [ 0.0004691800000000, -0.0001665700000000, -0.0001705300000000 ] - [ -0.0000087800000000, 0.0000001700000000, -0.0003079600000000 ] - [ 0.0006820900000000, -0.0000159100000000, 0.0000465100000000 ] - [ 0.0004237600000000, -0.0000418000000000, 0.0000477100000000 ] - [ 0.0004969800000000, -0.0000158200000000, -0.0000902500000000 ] - [ 0.0007559800000000, -0.0000412400000000, -0.0000916200000000 ] - [ 0.0010058300000000, -0.0012205300000000, -0.0000624300000000 ] - [ 0.0005756300000000, 0.0000019900000000, 0.0000131800000000 ] - [ 0.0001809700000000, -0.0011758500000000, 0.0001016300000000 ] - [ 0.0006039800000000, 0.0000023800000000, 0.0000296200000000 ] - [ -0.0005892800000000, 0.0004147900000000, 0.0000205300000000 ] - [ -0.0005897100000000, 0.0000631000000000, 0.0000214700000000 ] - [ -0.0005894600000000, -0.0002403700000000, 0.0000214200000000 ] - [ -0.0005897200000000, -0.0000606300000000, 0.0000215100000000 ] - [ -0.0000934600000000, 0.0003034200000000, 0.0003743500000000 ] - [ -0.0000818400000000, 0.0007594000000000, 0.0003730100000000 ] - [ -0.0000934200000000, -0.0001670500000000, 0.0003741600000000 ] - [ -0.0000926000000000, -0.0003765500000000, 0.0003739400000000 ] - [ 0.0003616900000000, -0.0001912600000000, 0.0001227100000000 ] - [ 0.0000604900000000, -0.0000012200000000, 0.0003468700000000 ] - [ -0.0001743100000000, -0.0001898900000000, 0.0006247100000000 ] - [ 0.0001251700000000, -0.0000008200000000, 0.0004016200000000 ] - [ -0.0000975500000000, 0.0004924700000000, -0.0003829400000000 ] - [ -0.0000932700000000, 0.0000835100000000, -0.0003743500000000 ] - [ -0.0000930200000000, -0.0002749000000000, -0.0003748800000000 ] - [ -0.0000929700000000, -0.0000862500000000, -0.0003744400000000 ] - [ -0.0005692900000000, 0.0030023700000000, 0.0010370500000000 ] - [ -0.0006105200000000, 0.0001066000000000, 0.0009478300000000 ] - [ -0.0006103300000000, -0.0007601600000000, 0.0009493300000000 ] - [ -0.0006107600000000, -0.0001148900000000, 0.0009478500000000 ] - [ -0.0006106300000000, 0.0002064800000000, -0.0009478700000000 ] - [ -0.0006117000000000, 0.0001932300000000, -0.0009477900000000 ] - [ -0.0006112000000000, -0.0001939500000000, -0.0009475500000000 ] - [ -0.0006111900000000, -0.0001740300000000, -0.0009478800000000 ] - [ 0.0009768600000000, -0.0004379700000000, -0.0010423000000000 ] - [ -0.0002716600000000, 0.0000693600000000, -0.0009408500000000 ] - [ 0.0002425200000000, -0.0004376400000000, -0.0008521000000000 ] - [ 0.0014972700000000, 0.0000721700000000, -0.0009540500000000 ] - [ 0.0007368900000000, -0.0003245900000000, 0.0010332900000000 ] - [ 0.0005916000000000, -0.0000074900000000, 0.0009436900000000 ] - [ 0.0004863900000000, -0.0003239500000000, 0.0008598500000000 ] - [ 0.0006303700000000, -0.0000073600000000, 0.0009505400000000 ] - [ -0.0017202900000000, -0.0075947300000000, -0.0005186300000000 ] - [ 0.0000331000000000, -0.0081308100000000, -0.0003176400000000 ] - [ 0.0000140300000000, -0.0076466100000000, -0.0001742400000000 ] - [ -0.0003460500000000, -0.0077614800000000, -0.0001732500000000 ] - [ -0.0004666700000000, 0.0097641500000000, 0.0052041000000000 ] - [ 0.0001477000000000, 0.0078900100000000, 0.0002503900000000 ] - [ 0.0000269700000000, 0.0084866700000000, 0.0002286300000000 ] - [ 0.0001183200000000, 0.0080243400000000, 0.0002598700000000 ] - [ 0.0000155800000000, -0.0070357300000000, -0.0007976100000000 ] - [ 0.0000875200000000, -0.0000690300000000, -0.0007230300000000 ] - [ 0.0000870600000000, 0.0004730300000000, -0.0007224700000000 ] - [ 0.0000873300000000, 0.0000717900000000, -0.0007229800000000 ] - [ 0.0002369800000000, -0.0074254300000000, 0.0002792500000000 ] - [ 0.0001459700000000, -0.0078900900000000, 0.0002510200000000 ] - [ 0.0007276400000000, -0.0061663200000000, -0.0047062900000000 ] - [ 0.0001166000000000, -0.0080246700000000, 0.0002604000000000 ] - [ -0.0009413500000000, 0.0000536700000000, -0.0007504200000000 ] - [ -0.0007977500000000, 0.0000001200000000, -0.0006815300000000 ] - [ -0.0007191700000000, 0.0000535300000000, -0.0005934000000000 ] - [ -0.0008610700000000, 0.0000002300000000, -0.0006635700000000 ] - [ 0.0014671500000000, 0.0083181900000000, 0.0000105600000000 ] - [ -0.0002967000000000, 0.0077815700000000, -0.0001935600000000 ] - [ -0.0002763200000000, 0.0082667500000000, -0.0003360900000000 ] - [ 0.0000809900000000, 0.0081528100000000, -0.0003378000000000 ] - [ 0.0008297000000000, -0.0002264300000000, 0.0006730600000000 ] - [ 0.0008296100000000, -0.0000464800000000, 0.0006725800000000 ] - [ 0.0008305600000000, 0.0001385400000000, 0.0006721100000000 ] - [ 0.0008297200000000, 0.0000447400000000, 0.0006725100000000 ] - [ 0.0001027500000000, -0.0078366300000000, -0.0002081000000000 ] - [ 0.0001945300000000, -0.0078414800000000, -0.0002173200000000 ] - [ 0.0001670600000000, -0.0080806700000000, -0.0003159700000000 ] - [ 0.0000560100000000, -0.0080763200000000, -0.0002891600000000 ] - [ -0.0003642300000000, 0.0081098300000000, 0.0011628700000000 ] - [ -0.0001171600000000, 0.0079215700000000, 0.0002663700000000 ] - [ -0.0000884900000000, 0.0082038700000000, 0.0002362000000000 ] - [ -0.0001400900000000, 0.0079938700000000, 0.0002475900000000 ] - [ -0.0000288500000000, 0.0001282300000000, -0.0006541700000000 ] - [ -0.0000956500000000, 0.0000009500000000, -0.0007184900000000 ] - [ -0.0001458100000000, 0.0001272800000000, -0.0007901800000000 ] - [ -0.0000794200000000, 0.0000008000000000, -0.0007263300000000 ] - [ -0.0003707400000000, 0.0001302100000000, 0.0008139800000000 ] - [ 0.0001046000000000, -0.0000120100000000, 0.0008488200000000 ] - [ 0.0001960400000000, 0.0001289400000000, 0.0006286100000000 ] - [ -0.0002795900000000, -0.0000132800000000, 0.0005955300000000 ] - [ 0.0002308200000000, 0.0004216400000000, 0.0007114200000000 ] - [ -0.0011130700000000, 0.0000680600000000, 0.0007064700000000 ] - [ -0.0018986800000000, 0.0004240200000000, 0.0006322100000000 ] - [ -0.0005437200000000, 0.0000681300000000, 0.0006379100000000 ] - [ 0.0000965600000000, 0.0078335900000000, -0.0001942200000000 ] - [ 0.0002096700000000, 0.0078369000000000, -0.0002197300000000 ] - [ 0.0001610300000000, 0.0080776000000000, -0.0003030800000000 ] - [ 0.0000699400000000, 0.0080712400000000, -0.0002930700000000 ] - [ 0.0000874500000000, -0.0001259400000000, 0.0007231300000000 ] - [ 0.0000880700000000, -0.0001260600000000, 0.0007219600000000 ] - [ 0.0000873700000000, 0.0000966300000000, 0.0007232200000000 ] - [ 0.0000875200000000, 0.0000967500000000, 0.0007227100000000 ] - [ 0.0008294600000000, -0.0001046200000000, -0.0006726000000000 ] - [ 0.0008425100000000, -0.0012964700000000, -0.0006631400000000 ] - [ 0.0008301000000000, 0.0000924300000000, -0.0006724500000000 ] - [ 0.0008286300000000, 0.0002491100000000, -0.0006726100000000 ] - [ 0.0000980000000000, -0.0078040300000000, -0.0006464600000000 ] - [ -0.0001471500000000, -0.0079916700000000, 0.0002437400000000 ] - [ -0.0001754300000000, -0.0077106600000000, 0.0002755900000000 ] - [ -0.0001241800000000, -0.0079196800000000, 0.0002625000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002868300000000, 0.0000000000000000, 0.0018881100000000 ] - [ -0.0012826900000000, 0.0000000000000000, 0.0001909800000000 ] - [ -0.0004255200000000, 0.0000000000000000, 0.0001409400000000 ] - [ -0.0006627400000000, 0.0000000000000000, 0.0000140300000000 ] - [ -0.0005149900000000, -0.0006739300000000, -0.0005233200000000 ] - [ 0.0001305300000000, -0.0000132700000000, -0.0003553300000000 ] - [ -0.0005149900000000, 0.0006739300000000, -0.0005233200000000 ] - [ 0.0001305300000000, 0.0000132700000000, -0.0003553300000000 ] - [ 0.0004705700000000, 0.0000700900000000, -0.0001503000000000 ] - [ 0.0008646100000000, 0.0001778300000000, -0.0002551700000000 ] - [ 0.0004705700000000, -0.0000700900000000, -0.0001503000000000 ] - [ 0.0008646100000000, -0.0001778300000000, -0.0002551700000000 ] - [ 0.0006691700000000, 0.0005566800000000, 0.0014626000000000 ] - [ 0.0005160800000000, -0.0000044300000000, 0.0000807800000000 ] - [ 0.0006691700000000, -0.0005566800000000, 0.0014626000000000 ] - [ 0.0005160800000000, 0.0000044300000000, 0.0000807800000000 ] - [ -0.0005934600000000, 0.0000000000000000, -0.0011570600000000 ] - [ -0.0006415900000000, 0.0000000000000000, -0.0000791000000000 ] - [ -0.0005706500000000, 0.0000000000000000, -0.0001934000000000 ] - [ -0.0005987900000000, 0.0000000000000000, -0.0000200800000000 ] - [ -0.0004031000000000, 0.0000000000000000, 0.0004314600000000 ] - [ -0.0008936800000000, 0.0000000000000000, 0.0019786300000000 ] - [ -0.0001457300000000, 0.0000000000000000, 0.0003856400000000 ] - [ -0.0000398100000000, 0.0000000000000000, 0.0005265900000000 ] - [ 0.0006189000000000, -0.0004351400000000, -0.0003322700000000 ] - [ 0.0000156700000000, -0.0000330200000000, 0.0003130000000000 ] - [ 0.0006189000000000, 0.0004351400000000, -0.0003322700000000 ] - [ 0.0000156700000000, 0.0000330200000000, 0.0003130000000000 ] - [ 0.0004825200000000, 0.0000000000000000, 0.0012570400000000 ] - [ -0.0000559700000000, 0.0000000000000000, -0.0003535700000000 ] - [ -0.0001226000000000, 0.0000000000000000, -0.0003470200000000 ] - [ -0.0001114600000000, 0.0000000000000000, -0.0003637300000000 ] - [ 0.0166972900000000, 0.0000000000000000, 0.0438598900000000 ] - [ -0.0006232100000000, 0.0000000000000000, 0.0010301100000000 ] - [ -0.0008733400000000, 0.0000000000000000, 0.0014722000000000 ] - [ -0.0006349200000000, 0.0000000000000000, 0.0010032200000000 ] - [ -0.0004563300000000, 0.0000000000000000, -0.0015145700000000 ] - [ -0.0006744100000000, 0.0000000000000000, -0.0015653900000000 ] - [ -0.0005929900000000, 0.0000000000000000, -0.0010953800000000 ] - [ -0.0006591000000000, 0.0000000000000000, -0.0010954000000000 ] - [ 0.0004665900000000, 0.0007252300000000, -0.0000872700000000 ] - [ 0.0006635500000000, -0.0000379500000000, -0.0006618000000000 ] - [ 0.0004665900000000, -0.0007252300000000, -0.0000872700000000 ] - [ 0.0006635500000000, 0.0000379500000000, -0.0006618000000000 ] - [ 0.0002945800000000, 0.0012370600000000, -0.0001535400000000 ] - [ 0.0005777400000000, 0.0000406800000000, 0.0008722800000000 ] - [ 0.0002945800000000, -0.0012370600000000, -0.0001535400000000 ] - [ 0.0005777400000000, -0.0000406800000000, 0.0008722800000000 ] - [ 0.0009526400000000, -0.0088486100000000, -0.0010361700000000 ] - [ -0.0002417000000000, -0.0080524400000000, -0.0004973800000000 ] - [ -0.0001340200000000, -0.0077946300000000, -0.0003861100000000 ] - [ -0.0001278200000000, -0.0079665500000000, -0.0003195300000000 ] - [ -0.0009583200000000, 0.0143231000000000, 0.0083265700000000 ] - [ 0.0001996200000000, 0.0079798100000000, 0.0002404800000000 ] - [ 0.0001771100000000, 0.0076021700000000, 0.0000485400000000 ] - [ 0.0001689000000000, 0.0079475600000000, 0.0002338000000000 ] - [ -0.0198569000000000, 0.0000000000000000, -0.0711596000000000 ] - [ 0.0001395900000000, 0.0000000000000000, -0.0008301200000000 ] - [ 0.0000180400000000, 0.0000000000000000, -0.0010819600000000 ] - [ 0.0001107600000000, 0.0000000000000000, -0.0007596500000000 ] - [ 0.0001771100000000, -0.0076021700000000, 0.0000485400000000 ] - [ 0.0001689000000000, -0.0079475600000000, 0.0002338000000000 ] - [ -0.0009583200000000, -0.0143231000000000, 0.0083265700000000 ] - [ 0.0001996200000000, -0.0079798100000000, 0.0002404800000000 ] - [ -0.0006464600000000, -0.0002755800000000, -0.0003192200000000 ] - [ -0.0008401200000000, -0.0000116100000000, -0.0006416300000000 ] - [ -0.0006464600000000, 0.0002755800000000, -0.0003192200000000 ] - [ -0.0008401200000000, 0.0000116100000000, -0.0006416300000000 ] - [ 0.0009526400000000, 0.0088486100000000, -0.0010361700000000 ] - [ -0.0002417000000000, 0.0080524400000000, -0.0004973800000000 ] - [ -0.0001340200000000, 0.0077946300000000, -0.0003861100000000 ] - [ -0.0001278200000000, 0.0079665500000000, -0.0003195300000000 ] - [ 0.0007081900000000, 0.0000000000000000, 0.0015057400000000 ] - [ 0.0008821100000000, 0.0000000000000000, 0.0007833900000000 ] - [ 0.0008166500000000, 0.0000000000000000, 0.0008101800000000 ] - [ 0.0008808700000000, 0.0000000000000000, 0.0007076400000000 ] - [ 0.0000899300000000, -0.0079248200000000, -0.0001718600000000 ] - [ 0.0001715400000000, -0.0079100600000000, -0.0001403400000000 ] - [ 0.0000507300000000, -0.0078954900000000, -0.0000524400000000 ] - [ 0.0002665800000000, -0.0079310800000000, 0.0001317900000000 ] - [ -0.0006282300000000, 0.0095516700000000, 0.0023434700000000 ] - [ -0.0000571700000000, 0.0079998600000000, 0.0002910000000000 ] - [ -0.0001982800000000, 0.0076418200000000, 0.0003344800000000 ] - [ -0.0001008200000000, 0.0079488600000000, 0.0002706500000000 ] - [ -0.0001258500000000, -0.0000695300000000, 0.0003971300000000 ] - [ -0.0000809900000000, -0.0000043100000000, -0.0006582600000000 ] - [ -0.0001258500000000, 0.0000695300000000, 0.0003971300000000 ] - [ -0.0000809900000000, 0.0000043100000000, -0.0006582600000000 ] - [ -0.0004435000000000, 0.0000928700000000, 0.0002008600000000 ] - [ 0.0000067200000000, 0.0001266500000000, 0.0005473500000000 ] - [ -0.0004435000000000, -0.0000928700000000, 0.0002008600000000 ] - [ 0.0000067200000000, -0.0001266500000000, 0.0005473500000000 ] - [ -0.0009564200000000, -0.0000383500000000, 0.0002438300000000 ] - [ -0.0006246600000000, -0.0001215100000000, 0.0005172500000000 ] - [ -0.0009564200000000, 0.0000383500000000, 0.0002438300000000 ] - [ -0.0006246600000000, 0.0001215100000000, 0.0005172500000000 ] - [ 0.0000507300000000, 0.0078954900000000, -0.0000524400000000 ] - [ 0.0002665800000000, 0.0079310800000000, 0.0001317900000000 ] - [ 0.0000899300000000, 0.0079248200000000, -0.0001718600000000 ] - [ 0.0001715400000000, 0.0079100600000000, -0.0001403400000000 ] - [ 0.0003658600000000, 0.0000000000000000, 0.0011728500000000 ] - [ -0.0002329900000000, 0.0000000000000000, 0.0011720800000000 ] - [ 0.0001000300000000, 0.0000000000000000, 0.0008080400000000 ] - [ 0.0000257000000000, 0.0000000000000000, 0.0008131900000000 ] - [ 0.0007268300000000, 0.0000000000000000, -0.0007763200000000 ] - [ 0.0062791400000000, 0.0000000000000000, 0.0017098900000000 ] - [ 0.0008342800000000, 0.0000000000000000, -0.0007119000000000 ] - [ 0.0009861600000000, 0.0000000000000000, -0.0007854400000000 ] - [ -0.0006282300000000, -0.0095516700000000, 0.0023434700000000 ] - [ -0.0000571700000000, -0.0079998600000000, 0.0002910000000000 ] - [ -0.0001982800000000, -0.0076418200000000, 0.0003344800000000 ] - [ -0.0001008200000000, -0.0079488600000000, 0.0002706500000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008443000000000, 0.0000000000000000, -0.0019587800000000 ] - [ 0.0000969800000000, 0.0000000000000000, -0.0002328700000000 ] - [ -0.0007551800000000, 0.0000000000000000, -0.0001825800000000 ] - [ -0.0005188100000000, 0.0000000000000000, -0.0000559400000000 ] - [ 0.0007016100000000, 0.0006705600000000, -0.0002280900000000 ] - [ 0.0000552200000000, 0.0000134000000000, -0.0003927100000000 ] - [ 0.0007016100000000, -0.0006705600000000, -0.0002280900000000 ] - [ 0.0000552200000000, -0.0000134000000000, -0.0003927100000000 ] - [ 0.0007088600000000, -0.0000693000000000, 0.0001087800000000 ] - [ 0.0003188100000000, -0.0001765500000000, 0.0002131700000000 ] - [ 0.0007088600000000, 0.0000693000000000, 0.0001087800000000 ] - [ 0.0003188100000000, 0.0001765500000000, 0.0002131700000000 ] - [ 0.0005157700000000, -0.0005666000000000, -0.0014168000000000 ] - [ 0.0006642900000000, 0.0000041900000000, -0.0000404000000000 ] - [ 0.0005157700000000, 0.0005666000000000, -0.0014168000000000 ] - [ 0.0006642900000000, -0.0000041900000000, -0.0000404000000000 ] - [ -0.0005845200000000, 0.0000000000000000, 0.0011914900000000 ] - [ -0.0005400400000000, 0.0000000000000000, 0.0001190400000000 ] - [ -0.0006093300000000, 0.0000000000000000, 0.0002332500000000 ] - [ -0.0005819300000000, 0.0000000000000000, 0.0000605900000000 ] - [ 0.0002170400000000, 0.0000000000000000, 0.0003160600000000 ] - [ 0.0006832700000000, 0.0000000000000000, -0.0012218500000000 ] - [ -0.0000401000000000, 0.0000000000000000, 0.0003609300000000 ] - [ -0.0001453700000000, 0.0000000000000000, 0.0002215700000000 ] - [ -0.0004340400000000, 0.0004356900000000, 0.0010764800000000 ] - [ 0.0001699200000000, 0.0000327900000000, 0.0004323500000000 ] - [ -0.0004340400000000, -0.0004356900000000, 0.0010764800000000 ] - [ 0.0001699200000000, -0.0000327900000000, 0.0004323500000000 ] - [ -0.0005873200000000, 0.0000000000000000, -0.0018586300000000 ] - [ -0.0001303400000000, 0.0000000000000000, -0.0003925400000000 ] - [ -0.0000636900000000, 0.0000000000000000, -0.0003991800000000 ] - [ -0.0000748500000000, 0.0000000000000000, -0.0003827000000000 ] - [ -0.0190697000000000, 0.0000000000000000, -0.0443608500000000 ] - [ -0.0005979700000000, 0.0000000000000000, 0.0008639600000000 ] - [ -0.0003457000000000, 0.0000000000000000, 0.0004212700000000 ] - [ -0.0005864400000000, 0.0000000000000000, 0.0008916800000000 ] - [ -0.0007685200000000, 0.0000000000000000, -0.0003838100000000 ] - [ -0.0005475300000000, 0.0000000000000000, -0.0003323700000000 ] - [ -0.0006294600000000, 0.0000000000000000, -0.0007986600000000 ] - [ -0.0005626300000000, 0.0000000000000000, -0.0007986600000000 ] - [ 0.0007540700000000, -0.0007252700000000, -0.0018073300000000 ] - [ 0.0005526500000000, 0.0000368100000000, -0.0012326700000000 ] - [ 0.0007540700000000, 0.0007252700000000, -0.0018073300000000 ] - [ 0.0005526500000000, -0.0000368100000000, -0.0012326700000000 ] - [ 0.0009231600000000, -0.0012271700000000, 0.0020434000000000 ] - [ 0.0006429800000000, -0.0000402500000000, 0.0010206900000000 ] - [ 0.0009231600000000, 0.0012271700000000, 0.0020434000000000 ] - [ 0.0006429800000000, 0.0000402500000000, 0.0010206900000000 ] - [ -0.0012190100000000, -0.0070699500000000, 0.0005210700000000 ] - [ -0.0000195100000000, -0.0078648500000000, -0.0000097700000000 ] - [ -0.0001265800000000, -0.0081262900000000, -0.0001223600000000 ] - [ -0.0001333500000000, -0.0079514500000000, -0.0001870100000000 ] - [ 0.0012301600000000, 0.0015048000000000, -0.0079286600000000 ] - [ 0.0000613900000000, 0.0079411000000000, 0.0002656800000000 ] - [ 0.0000845100000000, 0.0083149600000000, 0.0004575400000000 ] - [ 0.0000934000000000, 0.0079710400000000, 0.0002713300000000 ] - [ 0.0210930800000000, 0.0000000000000000, 0.0722398300000000 ] - [ 0.0000338200000000, 0.0000000000000000, -0.0006148400000000 ] - [ 0.0001560900000000, 0.0000000000000000, -0.0003603200000000 ] - [ 0.0000637000000000, 0.0000000000000000, -0.0006824900000000 ] - [ 0.0000845100000000, -0.0083149600000000, 0.0004575400000000 ] - [ 0.0000934000000000, -0.0079710400000000, 0.0002713300000000 ] - [ 0.0012301600000000, -0.0015048000000000, -0.0079286600000000 ] - [ 0.0000613900000000, -0.0079411000000000, 0.0002656800000000 ] - [ -0.0010249100000000, 0.0002731700000000, -0.0010265100000000 ] - [ -0.0008386200000000, 0.0000110000000000, -0.0007050600000000 ] - [ -0.0010249100000000, -0.0002731700000000, -0.0010265100000000 ] - [ -0.0008386200000000, -0.0000110000000000, -0.0007050600000000 ] - [ -0.0012190100000000, 0.0070699500000000, 0.0005210700000000 ] - [ -0.0000195100000000, 0.0078648500000000, -0.0000097700000000 ] - [ -0.0001265800000000, 0.0081262900000000, -0.0001223600000000 ] - [ -0.0001333500000000, 0.0079514500000000, -0.0001870100000000 ] - [ 0.0009739200000000, 0.0000000000000000, -0.0001548900000000 ] - [ 0.0007945800000000, 0.0000000000000000, 0.0005632300000000 ] - [ 0.0008574100000000, 0.0000000000000000, 0.0005353400000000 ] - [ 0.0007997600000000, 0.0000000000000000, 0.0006381900000000 ] - [ 0.0001740300000000, -0.0079905000000000, -0.0003320500000000 ] - [ 0.0000881900000000, -0.0080106300000000, -0.0003663900000000 ] - [ 0.0002107800000000, -0.0080240700000000, -0.0004530700000000 ] - [ -0.0000049400000000, -0.0079874100000000, -0.0006359200000000 ] - [ 0.0003539400000000, 0.0063853800000000, -0.0018126100000000 ] - [ -0.0002030700000000, 0.0079198500000000, 0.0002148500000000 ] - [ -0.0000651800000000, 0.0082699300000000, 0.0001680700000000 ] - [ -0.0001594200000000, 0.0079707100000000, 0.0002343500000000 ] - [ -0.0000503400000000, 0.0000674400000000, -0.0018317300000000 ] - [ -0.0000924500000000, 0.0000042300000000, -0.0007849000000000 ] - [ -0.0000503400000000, -0.0000674400000000, -0.0018317300000000 ] - [ -0.0000924500000000, -0.0000042300000000, -0.0007849000000000 ] - [ 0.0002687100000000, -0.0000919200000000, 0.0012418600000000 ] - [ -0.0001808300000000, -0.0001258800000000, 0.0008926700000000 ] - [ 0.0002687100000000, 0.0000919200000000, 0.0012418600000000 ] - [ -0.0001808300000000, 0.0001258800000000, 0.0008926700000000 ] - [ -0.0007122700000000, 0.0000422900000000, 0.0011012200000000 ] - [ -0.0010524000000000, 0.0001217000000000, 0.0008285100000000 ] - [ -0.0007122700000000, -0.0000422900000000, 0.0011012200000000 ] - [ -0.0010524000000000, -0.0001217000000000, 0.0008285100000000 ] - [ 0.0002107800000000, 0.0080240700000000, -0.0004530700000000 ] - [ -0.0000049400000000, 0.0079874100000000, -0.0006359200000000 ] - [ 0.0001740300000000, 0.0079905000000000, -0.0003320500000000 ] - [ 0.0000881900000000, 0.0080106300000000, -0.0003663900000000 ] - [ -0.0001869200000000, 0.0000000000000000, 0.0002704100000000 ] - [ 0.0004060700000000, 0.0000000000000000, 0.0002690100000000 ] - [ 0.0000769600000000, 0.0000000000000000, 0.0006285300000000 ] - [ 0.0001467300000000, 0.0000000000000000, 0.0006304400000000 ] - [ 0.0009525700000000, 0.0000000000000000, -0.0005708900000000 ] - [ -0.0046222000000000, 0.0000000000000000, -0.0030716400000000 ] - [ 0.0008428100000000, 0.0000000000000000, -0.0006351200000000 ] - [ 0.0006869900000000, 0.0000000000000000, -0.0005611400000000 ] - [ 0.0003539400000000, -0.0063853800000000, -0.0018126100000000 ] - [ -0.0002030700000000, -0.0079198500000000, 0.0002148500000000 ] - [ -0.0000651800000000, -0.0082699300000000, 0.0001680700000000 ] - [ -0.0001594200000000, -0.0079707100000000, 0.0002343500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001740000000000, -0.0001596100000000, 0.0000191400000000 ] - [ -0.0008844600000000, 0.0000498000000000, -0.0000248000000000 ] - [ -0.0001740000000000, 0.0001596100000000, 0.0000191400000000 ] - [ -0.0008844600000000, -0.0000498000000000, -0.0000248000000000 ] - [ -0.0001352700000000, 0.0000000000000000, 0.0003294800000000 ] - [ -0.0002468500000000, 0.0000000000000000, -0.0006495500000000 ] - [ 0.0001504600000000, 0.0000000000000000, -0.0003287700000000 ] - [ -0.0000420100000000, 0.0000000000000000, -0.0004543900000000 ] - [ 0.0055563900000000, 0.0000000000000000, 0.0002328700000000 ] - [ -0.0008984500000000, 0.0000000000000000, 0.0000909700000000 ] - [ 0.0005889300000000, 0.0000000000000000, 0.0000030600000000 ] - [ 0.0004380900000000, 0.0000000000000000, 0.0000045400000000 ] - [ 0.0014890300000000, 0.0000000000000000, -0.0002438100000000 ] - [ 0.0001390600000000, 0.0000000000000000, 0.0000540400000000 ] - [ 0.0009175600000000, 0.0000000000000000, -0.0000052800000000 ] - [ 0.0003286300000000, 0.0000000000000000, 0.0000151600000000 ] - [ -0.0004766800000000, 0.0008635700000000, 0.0005375500000000 ] - [ -0.0010998100000000, -0.0002645600000000, -0.0000658500000000 ] - [ -0.0004766800000000, -0.0008635700000000, 0.0005375500000000 ] - [ -0.0010998100000000, 0.0002645600000000, -0.0000658500000000 ] - [ -0.0003342500000000, -0.0002448600000000, 0.0006091000000000 ] - [ -0.0004624900000000, 0.0004958600000000, -0.0002194800000000 ] - [ -0.0003342500000000, 0.0002448600000000, 0.0006091000000000 ] - [ -0.0004624900000000, -0.0004958600000000, -0.0002194800000000 ] - [ 0.0023135500000000, 0.0000000000000000, -0.0006602800000000 ] - [ -0.0004795700000000, 0.0000000000000000, 0.0003506900000000 ] - [ 0.0004838000000000, 0.0000000000000000, 0.0003446300000000 ] - [ -0.0002087900000000, 0.0000000000000000, 0.0003938300000000 ] - [ 0.0015794200000000, -0.0002622200000000, -0.0002185300000000 ] - [ -0.0005961900000000, -0.0000385000000000, -0.0003988100000000 ] - [ 0.0015794200000000, 0.0002622200000000, -0.0002185300000000 ] - [ -0.0005961900000000, 0.0000385000000000, -0.0003988100000000 ] - [ -0.0004256800000000, 0.0001609500000000, 0.0008311800000000 ] - [ -0.0009662000000000, -0.0000639300000000, 0.0009567600000000 ] - [ -0.0004256800000000, -0.0001609500000000, 0.0008311800000000 ] - [ -0.0009662000000000, 0.0000639300000000, 0.0009567600000000 ] - [ 0.0003303900000000, -0.0013992900000000, -0.0015214500000000 ] - [ -0.0012956600000000, 0.0003430700000000, -0.0007810400000000 ] - [ 0.0003303900000000, 0.0013992900000000, -0.0015214500000000 ] - [ -0.0012956600000000, -0.0003430700000000, -0.0007810400000000 ] - [ 0.0003389300000000, 0.0000000000000000, -0.0003073400000000 ] - [ 0.0000735800000000, 0.0000000000000000, -0.0010229400000000 ] - [ 0.0006045100000000, 0.0000000000000000, -0.0008645400000000 ] - [ 0.0004787700000000, 0.0000000000000000, -0.0010079800000000 ] - [ 0.0636660100000000, 0.0000000000000000, -0.0008451100000000 ] - [ -0.0005449400000000, 0.0000000000000000, 0.0009657400000000 ] - [ 0.0014486400000000, 0.0000000000000000, 0.0013301600000000 ] - [ 0.0000910000000000, 0.0000000000000000, 0.0008484000000000 ] - [ -0.0003026000000000, -0.0076408500000000, -0.0010922400000000 ] - [ 0.0001965400000000, -0.0080163100000000, -0.0002120000000000 ] - [ -0.0002968700000000, -0.0080546700000000, -0.0003242000000000 ] - [ 0.0000548500000000, -0.0079141900000000, -0.0002170000000000 ] - [ -0.0002535100000000, 0.0078686200000000, 0.0001441200000000 ] - [ 0.0003975300000000, 0.0079683200000000, 0.0002680400000000 ] - [ -0.0000887800000000, 0.0080662200000000, 0.0003322100000000 ] - [ 0.0003312400000000, 0.0078962900000000, 0.0002283500000000 ] - [ -0.0002367900000000, -0.0001111800000000, -0.0005297800000000 ] - [ 0.0003245100000000, 0.0000320500000000, -0.0007204000000000 ] - [ -0.0002367900000000, 0.0001111800000000, -0.0005297800000000 ] - [ 0.0003245100000000, -0.0000320500000000, -0.0007204000000000 ] - [ -0.0002535100000000, -0.0078686200000000, 0.0001441200000000 ] - [ 0.0003975300000000, -0.0079683200000000, 0.0002680400000000 ] - [ -0.0000887800000000, -0.0080662200000000, 0.0003322100000000 ] - [ 0.0003312400000000, -0.0078962900000000, 0.0002283500000000 ] - [ -0.0916926100000000, 0.0000000000000000, 0.0025264200000000 ] - [ 0.0000370000000000, 0.0000000000000000, -0.0006491100000000 ] - [ -0.0014754000000000, 0.0000000000000000, -0.0007390200000000 ] - [ -0.0003920200000000, 0.0000000000000000, -0.0006484200000000 ] - [ -0.0002968700000000, 0.0080546700000000, -0.0003242000000000 ] - [ 0.0000548500000000, 0.0079141900000000, -0.0002170000000000 ] - [ -0.0003026000000000, 0.0076408500000000, -0.0010922400000000 ] - [ 0.0001965400000000, 0.0080163100000000, -0.0002120000000000 ] - [ -0.0004204700000000, 0.0000935200000000, 0.0006608500000000 ] - [ 0.0014538200000000, -0.0000248100000000, 0.0006733400000000 ] - [ -0.0004204700000000, -0.0000935200000000, 0.0006608500000000 ] - [ 0.0014538200000000, 0.0000248100000000, 0.0006733400000000 ] - [ 0.0004055900000000, -0.0088245300000000, 0.0005795800000000 ] - [ 0.0006913200000000, -0.0076357600000000, -0.0003131200000000 ] - [ 0.0000393100000000, -0.0076252000000000, -0.0000866400000000 ] - [ 0.0002696500000000, -0.0081178000000000, -0.0003496000000000 ] - [ -0.0004583100000000, 0.0075695300000000, 0.0001273800000000 ] - [ 0.0001495400000000, 0.0080831800000000, 0.0002788100000000 ] - [ 0.0062436800000000, 0.0123889700000000, 0.0023898800000000 ] - [ 0.0005763600000000, 0.0077913600000000, 0.0001816700000000 ] - [ 0.0056667200000000, 0.0000000000000000, -0.0061414500000000 ] - [ 0.0005901400000000, 0.0000000000000000, -0.0006059800000000 ] - [ -0.0002812300000000, 0.0000000000000000, -0.0008717600000000 ] - [ 0.0001208100000000, 0.0000000000000000, -0.0007144900000000 ] - [ -0.0003336300000000, 0.0000000000000000, 0.0005880200000000 ] - [ 0.0002125200000000, 0.0000000000000000, 0.0007650900000000 ] - [ -0.0002222200000000, 0.0000000000000000, 0.0007001200000000 ] - [ 0.0000490100000000, 0.0000000000000000, 0.0007599500000000 ] - [ -0.0005553800000000, 0.0000000000000000, 0.0009416100000000 ] - [ -0.0005574000000000, 0.0000000000000000, 0.0005114100000000 ] - [ -0.0007865000000000, 0.0000000000000000, 0.0007295300000000 ] - [ -0.0007863600000000, 0.0000000000000000, 0.0006469200000000 ] - [ 0.0004055900000000, 0.0088245300000000, 0.0005795800000000 ] - [ 0.0006913200000000, 0.0076357600000000, -0.0003131200000000 ] - [ 0.0000393100000000, 0.0076252000000000, -0.0000866400000000 ] - [ 0.0002696500000000, 0.0081178000000000, -0.0003496000000000 ] - [ 0.0002040900000000, 0.0010689900000000, 0.0008437300000000 ] - [ 0.0006460700000000, -0.0002843000000000, 0.0005049100000000 ] - [ 0.0002040900000000, -0.0010689900000000, 0.0008437300000000 ] - [ 0.0006460700000000, 0.0002843000000000, 0.0005049100000000 ] - [ 0.0010632600000000, 0.0000891800000000, -0.0006389300000000 ] - [ 0.0007433200000000, -0.0000861100000000, -0.0006389400000000 ] - [ 0.0010632600000000, -0.0000891800000000, -0.0006389300000000 ] - [ 0.0007433200000000, 0.0000861100000000, -0.0006389400000000 ] - [ 0.0062436800000000, -0.0123889700000000, 0.0023898800000000 ] - [ 0.0005763600000000, -0.0077913600000000, 0.0001816700000000 ] - [ -0.0004583100000000, -0.0075695300000000, 0.0001273800000000 ] - [ 0.0001495400000000, -0.0080831800000000, 0.0002788100000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010036700000000, 0.0001595300000000, -0.0000618200000000 ] - [ -0.0002972500000000, -0.0000498100000000, -0.0000179500000000 ] - [ -0.0010036700000000, -0.0001595300000000, -0.0000618200000000 ] - [ -0.0002972500000000, 0.0000498100000000, -0.0000179500000000 ] - [ 0.0003190200000000, 0.0000000000000000, -0.0010771300000000 ] - [ 0.0004328900000000, 0.0000000000000000, -0.0001015400000000 ] - [ 0.0000347100000000, 0.0000000000000000, -0.0004197500000000 ] - [ 0.0002284600000000, 0.0000000000000000, -0.0002946500000000 ] - [ -0.0040357300000000, 0.0000000000000000, -0.0002582800000000 ] - [ 0.0020694000000000, 0.0000000000000000, -0.0001338400000000 ] - [ 0.0005915200000000, 0.0000000000000000, -0.0000464700000000 ] - [ 0.0007399300000000, 0.0000000000000000, -0.0000474000000000 ] - [ -0.0003075900000000, 0.0000000000000000, 0.0002810100000000 ] - [ 0.0010391100000000, 0.0000000000000000, -0.0000106000000000 ] - [ 0.0002632300000000, 0.0000000000000000, 0.0000479200000000 ] - [ 0.0008502600000000, 0.0000000000000000, 0.0000277000000000 ] - [ -0.0007060200000000, -0.0008602700000000, -0.0004930800000000 ] - [ -0.0000811700000000, 0.0002616300000000, 0.0001075900000000 ] - [ -0.0007060200000000, 0.0008602700000000, -0.0004930800000000 ] - [ -0.0000811700000000, -0.0002616300000000, 0.0001075900000000 ] - [ 0.0001483100000000, 0.0002431600000000, 0.0001419100000000 ] - [ 0.0002740700000000, -0.0004950400000000, 0.0009676100000000 ] - [ 0.0001483100000000, -0.0002431600000000, 0.0001419100000000 ] - [ 0.0002740700000000, 0.0004950400000000, 0.0009676100000000 ] - [ -0.0021108900000000, 0.0000000000000000, 0.0014056800000000 ] - [ 0.0006623800000000, 0.0000000000000000, 0.0003968900000000 ] - [ -0.0002955900000000, 0.0000000000000000, 0.0004046000000000 ] - [ 0.0003934400000000, 0.0000000000000000, 0.0003545900000000 ] - [ -0.0017586200000000, 0.0002739900000000, -0.0005345500000000 ] - [ 0.0004072500000000, 0.0000375800000000, -0.0003494500000000 ] - [ -0.0017586200000000, -0.0002739900000000, -0.0005345500000000 ] - [ 0.0004072500000000, -0.0000375800000000, -0.0003494500000000 ] - [ -0.0007972000000000, -0.0001593400000000, 0.0010641900000000 ] - [ -0.0002553600000000, 0.0000631700000000, 0.0009390600000000 ] - [ -0.0007972000000000, 0.0001593400000000, 0.0010641900000000 ] - [ -0.0002553600000000, -0.0000631700000000, 0.0009390600000000 ] - [ -0.0015383700000000, 0.0013920800000000, -0.0003768200000000 ] - [ 0.0000698600000000, -0.0003424800000000, -0.0011137700000000 ] - [ -0.0015383700000000, -0.0013920800000000, -0.0003768200000000 ] - [ 0.0000698600000000, 0.0003424800000000, -0.0011137700000000 ] - [ 0.0008856900000000, 0.0000000000000000, -0.0015850200000000 ] - [ 0.0011439900000000, 0.0000000000000000, -0.0008728700000000 ] - [ 0.0006178900000000, 0.0000000000000000, -0.0010310900000000 ] - [ 0.0007405800000000, 0.0000000000000000, -0.0008879500000000 ] - [ -0.0661990600000000, 0.0000000000000000, 0.0028672800000000 ] - [ 0.0017577300000000, 0.0000000000000000, 0.0009298600000000 ] - [ -0.0002245800000000, 0.0000000000000000, 0.0005655600000000 ] - [ 0.0011292300000000, 0.0000000000000000, 0.0010454300000000 ] - [ 0.0000320700000000, -0.0082718000000000, 0.0005783100000000 ] - [ -0.0004587300000000, -0.0078987600000000, -0.0003010900000000 ] - [ 0.0000311600000000, -0.0078587300000000, -0.0001874500000000 ] - [ -0.0003180800000000, -0.0079997900000000, -0.0002953200000000 ] - [ 0.0005178300000000, 0.0080430800000000, 0.0003656700000000 ] - [ -0.0001325800000000, 0.0079459700000000, 0.0002449300000000 ] - [ 0.0003525300000000, 0.0078477700000000, 0.0001792300000000 ] - [ -0.0000667100000000, 0.0080169200000000, 0.0002839500000000 ] - [ 0.0004114000000000, 0.0001100900000000, -0.0009135300000000 ] - [ -0.0001495000000000, -0.0000314600000000, -0.0007262300000000 ] - [ 0.0004114000000000, -0.0001100900000000, -0.0009135300000000 ] - [ -0.0001495000000000, 0.0000314600000000, -0.0007262300000000 ] - [ 0.0005178300000000, -0.0080430800000000, 0.0003656700000000 ] - [ -0.0001325800000000, -0.0079459700000000, 0.0002449300000000 ] - [ 0.0003525300000000, -0.0078477700000000, 0.0001792300000000 ] - [ -0.0000667100000000, -0.0080169200000000, 0.0002839500000000 ] - [ 0.0936588200000000, 0.0000000000000000, -0.0040067000000000 ] - [ -0.0016907700000000, 0.0000000000000000, -0.0006942400000000 ] - [ -0.0001857700000000, 0.0000000000000000, -0.0006039200000000 ] - [ -0.0012647700000000, 0.0000000000000000, -0.0006949500000000 ] - [ 0.0000311600000000, 0.0078587300000000, -0.0001874500000000 ] - [ -0.0003180800000000, 0.0079997900000000, -0.0002953200000000 ] - [ 0.0000320700000000, 0.0082718000000000, 0.0005783100000000 ] - [ -0.0004587300000000, 0.0078987600000000, -0.0003010900000000 ] - [ 0.0020712000000000, -0.0001016700000000, 0.0006776300000000 ] - [ 0.0002071400000000, 0.0000248900000000, 0.0006706500000000 ] - [ 0.0020712000000000, 0.0001016700000000, 0.0006776300000000 ] - [ 0.0002071400000000, -0.0000248900000000, 0.0006706500000000 ] - [ -0.0001436900000000, -0.0070961000000000, -0.0010838600000000 ] - [ -0.0004241900000000, -0.0082762400000000, -0.0001987900000000 ] - [ 0.0002223000000000, -0.0082864700000000, -0.0004255900000000 ] - [ -0.0000039800000000, -0.0077952000000000, -0.0001620400000000 ] - [ 0.0001948100000000, 0.0083414400000000, 0.0003846600000000 ] - [ -0.0004131600000000, 0.0078309900000000, 0.0002333000000000 ] - [ -0.0065841500000000, 0.0034692300000000, -0.0019053400000000 ] - [ -0.0008344400000000, 0.0081187700000000, 0.0003290400000000 ] - [ -0.0059063400000000, 0.0000000000000000, 0.0047552800000000 ] - [ -0.0007593000000000, 0.0000000000000000, -0.0008372000000000 ] - [ 0.0001071000000000, 0.0000000000000000, -0.0005748400000000 ] - [ -0.0002957400000000, 0.0000000000000000, -0.0007308500000000 ] - [ 0.0001561100000000, 0.0000000000000000, 0.0008569500000000 ] - [ -0.0003855100000000, 0.0000000000000000, 0.0006817400000000 ] - [ 0.0000464200000000, 0.0000000000000000, 0.0007452300000000 ] - [ -0.0002231200000000, 0.0000000000000000, 0.0006859400000000 ] - [ -0.0011008400000000, 0.0000000000000000, 0.0004031400000000 ] - [ -0.0011026800000000, 0.0000000000000000, 0.0008305800000000 ] - [ -0.0008708900000000, 0.0000000000000000, 0.0006141300000000 ] - [ -0.0008724200000000, 0.0000000000000000, 0.0006965600000000 ] - [ -0.0001436900000000, 0.0070961000000000, -0.0010838600000000 ] - [ -0.0004241900000000, 0.0082762400000000, -0.0001987900000000 ] - [ 0.0002223000000000, 0.0082864700000000, -0.0004255900000000 ] - [ -0.0000039800000000, 0.0077952000000000, -0.0001620400000000 ] - [ -0.0000324600000000, -0.0010596900000000, 0.0006039100000000 ] - [ -0.0004690800000000, 0.0002837000000000, 0.0009406800000000 ] - [ -0.0000324600000000, 0.0010596900000000, 0.0006039100000000 ] - [ -0.0004690800000000, -0.0002837000000000, 0.0009406800000000 ] - [ 0.0005949900000000, -0.0000889600000000, -0.0007042300000000 ] - [ 0.0009153200000000, 0.0000853300000000, -0.0007047800000000 ] - [ 0.0005949900000000, 0.0000889600000000, -0.0007042300000000 ] - [ 0.0009153200000000, -0.0000853300000000, -0.0007047800000000 ] - [ -0.0065841500000000, -0.0034692300000000, -0.0019053400000000 ] - [ -0.0008344400000000, -0.0081187700000000, 0.0003290400000000 ] - [ 0.0001948100000000, -0.0083414400000000, 0.0003846600000000 ] - [ -0.0004131600000000, -0.0078309900000000, 0.0002333000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006199300000000, -0.0000351000000000, -0.0000241900000000 ] - [ -0.0005700400000000, -0.0000013700000000, -0.0000196200000000 ] - [ -0.0005594700000000, -0.0000356600000000, -0.0000183100000000 ] - [ -0.0006104300000000, -0.0000016700000000, -0.0000230500000000 ] - [ 0.0000924700000000, 0.0000962700000000, -0.0003726600000000 ] - [ 0.0000930200000000, 0.0001804500000000, -0.0003742500000000 ] - [ 0.0000934000000000, -0.0001125100000000, -0.0003743200000000 ] - [ 0.0000928200000000, -0.0001327000000000, -0.0003744000000000 ] - [ 0.0005763200000000, 0.0002698500000000, -0.0000233100000000 ] - [ 0.0005874000000000, 0.0004342600000000, -0.0000219500000000 ] - [ 0.0005893500000000, -0.0003741600000000, -0.0000216400000000 ] - [ 0.0005898800000000, -0.0001730600000000, -0.0000216600000000 ] - [ 0.0005908100000000, 0.0004096000000000, 0.0000208500000000 ] - [ 0.0005896600000000, 0.0000569900000000, 0.0000213700000000 ] - [ 0.0005904700000000, -0.0002261000000000, 0.0000215100000000 ] - [ 0.0005897200000000, -0.0000550800000000, 0.0000213800000000 ] - [ -0.0002204800000000, -0.0001497800000000, -0.0002272700000000 ] - [ -0.0007895800000000, -0.0000163100000000, -0.0000107100000000 ] - [ -0.0009570700000000, -0.0001532900000000, 0.0002711500000000 ] - [ -0.0003906700000000, -0.0000165500000000, 0.0000535000000000 ] - [ -0.0002603300000000, -0.0000359500000000, 0.0004939000000000 ] - [ 0.0001248300000000, -0.0001611700000000, 0.0006095100000000 ] - [ 0.0000734800000000, -0.0000360300000000, 0.0002551100000000 ] - [ -0.0003113300000000, -0.0001625900000000, 0.0001377800000000 ] - [ 0.0000959300000000, 0.0009099100000000, 0.0003699400000000 ] - [ 0.0000924300000000, 0.0000597900000000, 0.0003743000000000 ] - [ 0.0000931900000000, -0.0004862800000000, 0.0003738600000000 ] - [ 0.0000927400000000, -0.0000602200000000, 0.0003742900000000 ] - [ -0.0000237200000000, -0.0012693100000000, 0.0003806000000000 ] - [ -0.0000710900000000, -0.0000000900000000, -0.0003569200000000 ] - [ -0.0001622100000000, -0.0012843400000000, -0.0011320800000000 ] - [ -0.0001157900000000, -0.0000003100000000, -0.0003918200000000 ] - [ -0.0004962100000000, 0.0000099800000000, 0.0011358000000000 ] - [ -0.0007069200000000, -0.0000031600000000, 0.0009628600000000 ] - [ -0.0007243700000000, 0.0000079300000000, 0.0007615300000000 ] - [ -0.0005152500000000, -0.0000033600000000, 0.0009335900000000 ] - [ -0.0016042700000000, -0.0005650900000000, -0.0015651700000000 ] - [ -0.0005543900000000, 0.0000130100000000, -0.0011119100000000 ] - [ 0.0003772700000000, -0.0005658800000000, -0.0003328000000000 ] - [ -0.0006690900000000, 0.0000113000000000, -0.0007830300000000 ] - [ 0.0006105700000000, 0.0008972700000000, -0.0009473300000000 ] - [ 0.0006102500000000, 0.0001402600000000, -0.0009481100000000 ] - [ 0.0006101300000000, -0.0003977300000000, -0.0009479400000000 ] - [ 0.0006108400000000, -0.0001133100000000, -0.0009482300000000 ] - [ 0.0007471100000000, 0.0022126000000000, 0.0009395100000000 ] - [ 0.0006105800000000, 0.0001849200000000, 0.0009475700000000 ] - [ 0.0006126200000000, -0.0006623500000000, 0.0009478100000000 ] - [ 0.0006107500000000, -0.0001949300000000, 0.0009475000000000 ] - [ 0.0002423100000000, -0.0082554500000000, -0.0008968000000000 ] - [ -0.0001581000000000, -0.0080346500000000, -0.0002987300000000 ] - [ -0.0002321900000000, -0.0076895700000000, -0.0001089400000000 ] - [ -0.0001152700000000, -0.0078837100000000, -0.0002256500000000 ] - [ 0.0000989500000000, 0.0078348500000000, 0.0002608900000000 ] - [ 0.0001552000000000, 0.0079186900000000, 0.0002524700000000 ] - [ 0.0001644400000000, 0.0080782800000000, 0.0002436500000000 ] - [ 0.0001096200000000, 0.0079967300000000, 0.0002609100000000 ] - [ 0.0000046300000000, 0.0000531700000000, -0.0009977500000000 ] - [ 0.0001148000000000, 0.0000002900000000, -0.0007340300000000 ] - [ 0.0001687400000000, 0.0000541300000000, -0.0004486300000000 ] - [ 0.0000602500000000, 0.0000002400000000, -0.0007117400000000 ] - [ 0.0001642600000000, -0.0080778200000000, 0.0002486400000000 ] - [ 0.0001093800000000, -0.0079956900000000, 0.0002585300000000 ] - [ 0.0000982900000000, -0.0078369700000000, 0.0002678400000000 ] - [ 0.0001546700000000, -0.0079177400000000, 0.0002500000000000 ] - [ -0.0009697100000000, -0.0050294500000000, -0.0006535200000000 ] - [ -0.0008295000000000, -0.0000595300000000, -0.0006725000000000 ] - [ -0.0008307400000000, 0.0003758300000000, -0.0006722000000000 ] - [ -0.0008297800000000, 0.0000608900000000, -0.0006724100000000 ] - [ -0.0000312500000000, 0.0082247000000000, -0.0004023700000000 ] - [ -0.0001481200000000, 0.0080311600000000, -0.0002850500000000 ] - [ -0.0005052300000000, 0.0076595800000000, 0.0003829900000000 ] - [ -0.0001050400000000, 0.0078802900000000, -0.0002122300000000 ] - [ 0.0009262600000000, 0.0012110000000000, 0.0015152400000000 ] - [ 0.0008054100000000, -0.0000021000000000, 0.0006977000000000 ] - [ 0.0007313400000000, 0.0011954800000000, -0.0001583500000000 ] - [ 0.0008552200000000, -0.0000015800000000, 0.0006474800000000 ] - [ -0.0002980100000000, -0.0081186100000000, -0.0006145800000000 ] - [ 0.0001507800000000, -0.0080372100000000, -0.0003028400000000 ] - [ 0.0003489700000000, -0.0076329600000000, -0.0000832400000000 ] - [ 0.0001071800000000, -0.0078826300000000, -0.0002112000000000 ] - [ -0.0001918700000000, 0.0083989200000000, 0.0003389600000000 ] - [ -0.0000382700000000, 0.0080829000000000, 0.0002701400000000 ] - [ 0.0036102800000000, 0.0093937900000000, 0.0016015800000000 ] - [ -0.0002155200000000, 0.0078364300000000, 0.0002348700000000 ] - [ -0.0000737100000000, -0.0012961200000000, -0.0007319800000000 ] - [ -0.0000869500000000, -0.0001046700000000, -0.0007227400000000 ] - [ -0.0000878100000000, 0.0002489500000000, -0.0007227600000000 ] - [ -0.0000871700000000, 0.0000925900000000, -0.0007228300000000 ] - [ -0.0000878900000000, -0.0002262000000000, 0.0007218000000000 ] - [ -0.0000868700000000, -0.0000462000000000, 0.0007227400000000 ] - [ -0.0000874600000000, 0.0001384800000000, 0.0007222900000000 ] - [ -0.0000871700000000, 0.0000446700000000, 0.0007230800000000 ] - [ -0.0008295300000000, -0.0001495700000000, 0.0006726600000000 ] - [ -0.0008292300000000, -0.0001498600000000, 0.0006723200000000 ] - [ -0.0008304300000000, 0.0000909400000000, 0.0006726000000000 ] - [ -0.0008286400000000, 0.0000911800000000, 0.0006722700000000 ] - [ 0.0005622100000000, 0.0077939600000000, 0.0001051000000000 ] - [ 0.0001158600000000, 0.0078743500000000, -0.0002072100000000 ] - [ -0.0000842500000000, 0.0082808600000000, -0.0004273900000000 ] - [ 0.0001573500000000, 0.0080312900000000, -0.0002991700000000 ] - [ 0.0006695700000000, 0.0004242200000000, 0.0007630400000000 ] - [ -0.0001035800000000, 0.0000677000000000, 0.0008440700000000 ] - [ -0.0004907200000000, 0.0004216300000000, 0.0006831200000000 ] - [ 0.0002800800000000, 0.0000686800000000, 0.0006007000000000 ] - [ 0.0009196700000000, 0.0000109700000000, -0.0006662500000000 ] - [ 0.0007433800000000, -0.0000027300000000, -0.0007113300000000 ] - [ 0.0007407700000000, 0.0000113000000000, -0.0006784500000000 ] - [ 0.0009157000000000, -0.0000018200000000, -0.0006334900000000 ] - [ -0.0038745200000000, -0.0065322400000000, -0.0010904900000000 ] - [ -0.0000477100000000, -0.0080775900000000, 0.0002752600000000 ] - [ -0.0000737200000000, -0.0075137400000000, 0.0001710600000000 ] - [ -0.0002250400000000, -0.0078317200000000, 0.0002403000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006503600000000, 0.0000353900000000, -0.0003434700000000 ] - [ -0.0005850500000000, -0.0000044200000000, -0.0000607000000000 ] - [ -0.0006503600000000, -0.0000353900000000, -0.0003434700000000 ] - [ -0.0005850500000000, 0.0000044200000000, -0.0000607000000000 ] - [ 0.0003161500000000, 0.0000000000000000, -0.0007867900000000 ] - [ -0.0000326700000000, 0.0000000000000000, -0.0006182900000000 ] - [ 0.0001110800000000, 0.0000000000000000, -0.0004006900000000 ] - [ 0.0000595300000000, 0.0000000000000000, -0.0004552100000000 ] - [ 0.0009697800000000, 0.0000000000000000, 0.0002522200000000 ] - [ 0.0005527400000000, 0.0000000000000000, 0.0003781400000000 ] - [ 0.0005859100000000, 0.0000000000000000, 0.0000788700000000 ] - [ 0.0005619100000000, 0.0000000000000000, 0.0000356100000000 ] - [ 0.0002681200000000, 0.0000000000000000, -0.0011080000000000 ] - [ 0.0006341800000000, 0.0000000000000000, -0.0000065200000000 ] - [ 0.0005683400000000, 0.0000000000000000, -0.0000631000000000 ] - [ 0.0005946100000000, 0.0000000000000000, 0.0000080100000000 ] - [ -0.0004119400000000, -0.0001804100000000, 0.0003173400000000 ] - [ -0.0007027000000000, -0.0000625200000000, 0.0001050600000000 ] - [ -0.0004119400000000, 0.0001804100000000, 0.0003173400000000 ] - [ -0.0007027000000000, 0.0000625200000000, 0.0001050600000000 ] - [ 0.0000836200000000, 0.0001193800000000, 0.0004252500000000 ] - [ -0.0002219500000000, 0.0001121600000000, 0.0002305500000000 ] - [ 0.0000836200000000, -0.0001193800000000, 0.0004252500000000 ] - [ -0.0002219500000000, -0.0001121600000000, 0.0002305500000000 ] - [ -0.0004060500000000, 0.0000000000000000, 0.0038924400000000 ] - [ 0.0001180500000000, 0.0000000000000000, 0.0003535300000000 ] - [ 0.0001118800000000, 0.0000000000000000, 0.0003078900000000 ] - [ 0.0000868900000000, 0.0000000000000000, 0.0003633900000000 ] - [ -0.0000642100000000, 0.0008448800000000, 0.0000086500000000 ] - [ -0.0001171400000000, 0.0000019900000000, -0.0003486400000000 ] - [ -0.0000642100000000, -0.0008448800000000, 0.0000086500000000 ] - [ -0.0001171400000000, -0.0000019900000000, -0.0003486400000000 ] - [ -0.0005629500000000, -0.0002376100000000, 0.0005269300000000 ] - [ -0.0005935400000000, -0.0000058000000000, 0.0008883200000000 ] - [ -0.0005629500000000, 0.0002376100000000, 0.0005269300000000 ] - [ -0.0005935400000000, 0.0000058000000000, 0.0008883200000000 ] - [ -0.0010375200000000, -0.0006272200000000, -0.0005493500000000 ] - [ -0.0006052700000000, -0.0001375200000000, -0.0007354300000000 ] - [ -0.0010375200000000, 0.0006272200000000, -0.0005493500000000 ] - [ -0.0006052700000000, 0.0001375200000000, -0.0007354300000000 ] - [ 0.0010760700000000, 0.0000000000000000, -0.0019628200000000 ] - [ 0.0004611400000000, 0.0000000000000000, -0.0010425800000000 ] - [ 0.0006990200000000, 0.0000000000000000, -0.0011195800000000 ] - [ 0.0005861800000000, 0.0000000000000000, -0.0009876400000000 ] - [ -0.0020522000000000, 0.0000000000000000, 0.0036120400000000 ] - [ 0.0005897200000000, 0.0000000000000000, 0.0010866100000000 ] - [ 0.0007506300000000, 0.0000000000000000, 0.0011941400000000 ] - [ 0.0005903900000000, 0.0000000000000000, 0.0010026200000000 ] - [ -0.0007644100000000, -0.0082741400000000, 0.0007702500000000 ] - [ -0.0000836700000000, -0.0079661300000000, -0.0002171700000000 ] - [ -0.0001838300000000, -0.0078445100000000, -0.0001769900000000 ] - [ -0.0001081700000000, -0.0079570500000000, -0.0002286800000000 ] - [ -0.0000029000000000, 0.0082337500000000, 0.0006825000000000 ] - [ 0.0001309900000000, 0.0079753400000000, 0.0002886000000000 ] - [ 0.0001066800000000, 0.0079420700000000, 0.0003668700000000 ] - [ 0.0001276800000000, 0.0079662800000000, 0.0002665600000000 ] - [ 0.0002110600000000, -0.0000782900000000, -0.0003621700000000 ] - [ 0.0000777200000000, -0.0000087700000000, -0.0006815100000000 ] - [ 0.0002110600000000, 0.0000782900000000, -0.0003621700000000 ] - [ 0.0000777200000000, 0.0000087700000000, -0.0006815100000000 ] - [ -0.0000029000000000, -0.0082337500000000, 0.0006825000000000 ] - [ 0.0001309900000000, -0.0079753400000000, 0.0002886000000000 ] - [ 0.0001066800000000, -0.0079420700000000, 0.0003668700000000 ] - [ 0.0001276800000000, -0.0079662800000000, 0.0002665600000000 ] - [ 0.0022745500000000, 0.0000000000000000, -0.0108950700000000 ] - [ -0.0008115000000000, 0.0000000000000000, -0.0007240200000000 ] - [ -0.0009093000000000, 0.0000000000000000, -0.0008159100000000 ] - [ -0.0008102800000000, 0.0000000000000000, -0.0007016000000000 ] - [ -0.0001838300000000, 0.0078445100000000, -0.0001769900000000 ] - [ -0.0001081700000000, 0.0079570500000000, -0.0002286800000000 ] - [ -0.0007644100000000, 0.0082741400000000, 0.0007702500000000 ] - [ -0.0000836700000000, 0.0079661300000000, -0.0002171700000000 ] - [ 0.0008281700000000, 0.0008386200000000, 0.0006623300000000 ] - [ 0.0008371300000000, 0.0000247200000000, 0.0006453700000000 ] - [ 0.0008281700000000, -0.0008386200000000, 0.0006623300000000 ] - [ 0.0008371300000000, -0.0000247200000000, 0.0006453700000000 ] - [ 0.0007094500000000, -0.0084040900000000, -0.0001251000000000 ] - [ -0.0000462600000000, -0.0081081200000000, -0.0003191600000000 ] - [ 0.0002289600000000, -0.0078130800000000, -0.0002450700000000 ] - [ 0.0001225900000000, -0.0079257000000000, -0.0002661900000000 ] - [ -0.0001416600000000, 0.0078403500000000, 0.0001234200000000 ] - [ -0.0001338600000000, 0.0079450900000000, 0.0001997700000000 ] - [ 0.0019987600000000, 0.0095171200000000, -0.0002948000000000 ] - [ -0.0001525900000000, 0.0079393900000000, 0.0001626000000000 ] - [ -0.0041930400000000, 0.0000000000000000, 0.0016684100000000 ] - [ 0.0000061700000000, 0.0000000000000000, -0.0008101600000000 ] - [ -0.0001279500000000, 0.0000000000000000, -0.0008238600000000 ] - [ -0.0000526100000000, 0.0000000000000000, -0.0007405900000000 ] - [ 0.0001040200000000, 0.0000000000000000, 0.0015428200000000 ] - [ -0.0000824600000000, 0.0000000000000000, 0.0008234500000000 ] - [ -0.0000770100000000, 0.0000000000000000, 0.0008380700000000 ] - [ -0.0000786400000000, 0.0000000000000000, 0.0007536800000000 ] - [ -0.0006803300000000, 0.0000000000000000, 0.0008361000000000 ] - [ -0.0011043100000000, 0.0000000000000000, 0.0008349800000000 ] - [ -0.0008243700000000, 0.0000000000000000, 0.0007159700000000 ] - [ -0.0008887700000000, 0.0000000000000000, 0.0007172700000000 ] - [ 0.0007094500000000, 0.0084040900000000, -0.0001251000000000 ] - [ -0.0000462600000000, 0.0081081200000000, -0.0003191600000000 ] - [ 0.0002289600000000, 0.0078130800000000, -0.0002450700000000 ] - [ 0.0001225900000000, 0.0079257000000000, -0.0002661900000000 ] - [ 0.0000926000000000, -0.0000394000000000, 0.0002795100000000 ] - [ 0.0002204600000000, -0.0000347600000000, 0.0005485100000000 ] - [ 0.0000926000000000, 0.0000394000000000, 0.0002795100000000 ] - [ 0.0002204600000000, 0.0000347600000000, 0.0005485100000000 ] - [ 0.0008092800000000, -0.0000062800000000, -0.0005791000000000 ] - [ 0.0008120700000000, 0.0000389600000000, -0.0005817900000000 ] - [ 0.0008092800000000, 0.0000062800000000, -0.0005791000000000 ] - [ 0.0008120700000000, -0.0000389600000000, -0.0005817900000000 ] - [ 0.0019987600000000, -0.0095171200000000, -0.0002948000000000 ] - [ -0.0001525900000000, -0.0079393900000000, 0.0001626000000000 ] - [ -0.0001416600000000, -0.0078403500000000, 0.0001234200000000 ] - [ -0.0001338600000000, -0.0079450900000000, 0.0001997700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0005311600000000, -0.0000369200000000, 0.0003027700000000 ] - [ -0.0005970200000000, 0.0000047000000000, 0.0000192800000000 ] - [ -0.0005311600000000, 0.0000369200000000, 0.0003027700000000 ] - [ -0.0005970200000000, -0.0000047000000000, 0.0000192800000000 ] - [ -0.0001314700000000, 0.0000000000000000, 0.0000412700000000 ] - [ 0.0002156300000000, 0.0000000000000000, -0.0001280300000000 ] - [ 0.0000732300000000, 0.0000000000000000, -0.0003458400000000 ] - [ 0.0001245500000000, 0.0000000000000000, -0.0002916000000000 ] - [ 0.0001863800000000, 0.0000000000000000, -0.0003001200000000 ] - [ 0.0006238700000000, 0.0000000000000000, -0.0004176800000000 ] - [ 0.0005955400000000, 0.0000000000000000, -0.0001208300000000 ] - [ 0.0006186700000000, 0.0000000000000000, -0.0000767700000000 ] - [ 0.0009180400000000, 0.0000000000000000, 0.0011546400000000 ] - [ 0.0005463100000000, 0.0000000000000000, 0.0000477500000000 ] - [ 0.0006141600000000, 0.0000000000000000, 0.0001041900000000 ] - [ 0.0005867400000000, 0.0000000000000000, 0.0000333200000000 ] - [ -0.0007695400000000, 0.0001824100000000, -0.0002732200000000 ] - [ -0.0004786100000000, 0.0000622600000000, -0.0000631300000000 ] - [ -0.0007695400000000, -0.0001824100000000, -0.0002732200000000 ] - [ -0.0004786100000000, -0.0000622600000000, -0.0000631300000000 ] - [ -0.0002690000000000, -0.0001198600000000, 0.0003214400000000 ] - [ 0.0000369500000000, -0.0001103300000000, 0.0005139500000000 ] - [ -0.0002690000000000, 0.0001198600000000, 0.0003214400000000 ] - [ 0.0000369500000000, 0.0001103300000000, 0.0005139500000000 ] - [ 0.0005792900000000, 0.0000000000000000, -0.0028904200000000 ] - [ 0.0000654100000000, 0.0000000000000000, 0.0003937300000000 ] - [ 0.0000726600000000, 0.0000000000000000, 0.0004398900000000 ] - [ 0.0000967100000000, 0.0000000000000000, 0.0003836800000000 ] - [ -0.0001174200000000, -0.0008412900000000, -0.0007604600000000 ] - [ -0.0000678100000000, -0.0000018500000000, -0.0003983500000000 ] - [ -0.0001174200000000, 0.0008412900000000, -0.0007604600000000 ] - [ -0.0000678100000000, 0.0000018500000000, -0.0003983500000000 ] - [ -0.0006557900000000, 0.0002360100000000, 0.0013657000000000 ] - [ -0.0006300500000000, 0.0000054800000000, 0.0010065000000000 ] - [ -0.0006557900000000, -0.0002360100000000, 0.0013657000000000 ] - [ -0.0006300500000000, -0.0000054800000000, 0.0010065000000000 ] - [ -0.0001841200000000, 0.0006261700000000, -0.0013431700000000 ] - [ -0.0006195200000000, 0.0001383700000000, -0.0011566500000000 ] - [ -0.0001841200000000, -0.0006261700000000, -0.0013431700000000 ] - [ -0.0006195200000000, -0.0001383700000000, -0.0011566500000000 ] - [ 0.0001409800000000, 0.0000000000000000, 0.0000678200000000 ] - [ 0.0007598000000000, 0.0000000000000000, -0.0008531700000000 ] - [ 0.0005232200000000, 0.0000000000000000, -0.0007748200000000 ] - [ 0.0006365200000000, 0.0000000000000000, -0.0009084900000000 ] - [ 0.0035421400000000, 0.0000000000000000, -0.0017463800000000 ] - [ 0.0006312200000000, 0.0000000000000000, 0.0008082700000000 ] - [ 0.0004731600000000, 0.0000000000000000, 0.0007014100000000 ] - [ 0.0006330600000000, 0.0000000000000000, 0.0008915900000000 ] - [ 0.0005103600000000, -0.0076352200000000, -0.0012758000000000 ] - [ -0.0001765700000000, -0.0079526200000000, -0.0002786600000000 ] - [ -0.0000806300000000, -0.0080662500000000, -0.0003143600000000 ] - [ -0.0001492200000000, -0.0079675000000000, -0.0002699800000000 ] - [ 0.0002586800000000, 0.0076911300000000, -0.0001822100000000 ] - [ 0.0001311000000000, 0.0079422300000000, 0.0002074900000000 ] - [ 0.0001514700000000, 0.0079806700000000, 0.0001324100000000 ] - [ 0.0001342000000000, 0.0079507100000000, 0.0002294200000000 ] - [ -0.0000379400000000, 0.0000786000000000, -0.0010768700000000 ] - [ 0.0000979200000000, 0.0000091800000000, -0.0007548300000000 ] - [ -0.0000379400000000, -0.0000786000000000, -0.0010768700000000 ] - [ 0.0000979200000000, -0.0000091800000000, -0.0007548300000000 ] - [ 0.0002586800000000, -0.0076911300000000, -0.0001822100000000 ] - [ 0.0001311000000000, -0.0079422300000000, 0.0002074900000000 ] - [ 0.0001514700000000, -0.0079806700000000, 0.0001324100000000 ] - [ 0.0001342000000000, -0.0079507100000000, 0.0002294200000000 ] - [ -0.0042389500000000, 0.0000000000000000, 0.0093158700000000 ] - [ -0.0008522100000000, 0.0000000000000000, -0.0006304700000000 ] - [ -0.0007629200000000, 0.0000000000000000, -0.0005387200000000 ] - [ -0.0008531500000000, 0.0000000000000000, -0.0006541400000000 ] - [ -0.0000806300000000, 0.0080662500000000, -0.0003143600000000 ] - [ -0.0001492200000000, 0.0079675000000000, -0.0002699800000000 ] - [ 0.0005103600000000, 0.0076352200000000, -0.0012758000000000 ] - [ -0.0001765700000000, 0.0079526200000000, -0.0002786600000000 ] - [ 0.0008378800000000, -0.0008350200000000, 0.0006904600000000 ] - [ 0.0008295900000000, -0.0000252900000000, 0.0007095200000000 ] - [ 0.0008378800000000, 0.0008350200000000, 0.0006904600000000 ] - [ 0.0008295900000000, 0.0000252900000000, 0.0007095200000000 ] - [ -0.0004446700000000, -0.0075122800000000, -0.0003705000000000 ] - [ 0.0003114700000000, -0.0078033800000000, -0.0001752400000000 ] - [ 0.0000330700000000, -0.0081003900000000, -0.0002502400000000 ] - [ 0.0001415000000000, -0.0079871900000000, -0.0002286600000000 ] - [ -0.0001196200000000, 0.0080757100000000, 0.0003733800000000 ] - [ -0.0001306500000000, 0.0079651700000000, 0.0002930900000000 ] - [ -0.0022364200000000, 0.0064159900000000, 0.0008066300000000 ] - [ -0.0001103500000000, 0.0079727600000000, 0.0003317700000000 ] - [ 0.0040081400000000, 0.0000000000000000, -0.0031165100000000 ] - [ -0.0001822000000000, 0.0000000000000000, -0.0006210100000000 ] - [ -0.0000488400000000, 0.0000000000000000, -0.0006116500000000 ] - [ -0.0001277400000000, 0.0000000000000000, -0.0006849200000000 ] - [ -0.0002786100000000, 0.0000000000000000, -0.0001069200000000 ] - [ -0.0000912800000000, 0.0000000000000000, 0.0006131700000000 ] - [ -0.0001035800000000, 0.0000000000000000, 0.0005853200000000 ] - [ -0.0000938400000000, 0.0000000000000000, 0.0006888300000000 ] - [ -0.0009900300000000, 0.0000000000000000, 0.0005209400000000 ] - [ -0.0005591300000000, 0.0000000000000000, 0.0005201800000000 ] - [ -0.0008552800000000, 0.0000000000000000, 0.0006393000000000 ] - [ -0.0007718800000000, 0.0000000000000000, 0.0006387100000000 ] - [ -0.0004446700000000, 0.0075122800000000, -0.0003705000000000 ] - [ 0.0003114700000000, 0.0078033800000000, -0.0001752400000000 ] - [ 0.0000330700000000, 0.0081003900000000, -0.0002502400000000 ] - [ 0.0001415000000000, 0.0079871900000000, -0.0002286600000000 ] - [ 0.0000831400000000, 0.0000396300000000, 0.0011527300000000 ] - [ -0.0000391600000000, 0.0000338300000000, 0.0008783700000000 ] - [ 0.0000831400000000, -0.0000396300000000, 0.0011527300000000 ] - [ -0.0000391600000000, -0.0000338300000000, 0.0008783700000000 ] - [ 0.0008633400000000, 0.0000062800000000, -0.0007760800000000 ] - [ 0.0008624200000000, -0.0000390700000000, -0.0007722000000000 ] - [ 0.0008633400000000, -0.0000062800000000, -0.0007760800000000 ] - [ 0.0008624200000000, 0.0000390700000000, -0.0007722000000000 ] - [ -0.0022364200000000, -0.0064159900000000, 0.0008066300000000 ] - [ -0.0001103500000000, -0.0079727600000000, 0.0003317700000000 ] - [ -0.0001196200000000, -0.0080757100000000, 0.0003733800000000 ] - [ -0.0001306500000000, -0.0079651700000000, 0.0002930900000000 ]