# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bda985c-f269-444d-8ee4-d624e7eb628d/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 Ba4Sb2O9 / P6_3/mmc (194) / materials id 801028](https://mdr.nims.go.jp/datasets/2cd9bbf7-871a-438a-9c3f-eaf3d7c87f31) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.006606880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.003303440000000, 5.201874150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.940382069999998 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.869736860000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.130263140000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.369736860000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.630263140000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Sb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.663502280000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.336497720000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.163502280000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.836497720000000 ] mass: 121.760000 - symbol: O # 13 coordinates: [ 0.830632170000000, 0.169367830000000, 0.889195890000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.169367830000000, 0.830632170000000, 0.110804110000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.830632170000000, 0.661264340000000, 0.889195890000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.169367830000000, 0.338735660000000, 0.110804110000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.338735660000000, 0.169367830000000, 0.889195890000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.661264340000000, 0.830632170000000, 0.110804110000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.169367830000000, 0.830632170000000, 0.389195890000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.830632170000000, 0.169367830000000, 0.610804110000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.169367830000000, 0.338735660000000, 0.389195890000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.830632170000000, 0.661264340000000, 0.610804110000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.661264340000000, 0.830632170000000, 0.389195890000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.338735660000000, 0.169367830000000, 0.610804110000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.481228040000000, 0.518771960000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.518771960000000, 0.481228040000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.481228040000000, 0.962456080000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.518771960000000, 0.037543920000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.037543920000000, 0.518771960000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.962456080000000, 0.481228040000000, 0.750000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.166483344087269, 0.096119203498993, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.192238406997986, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.059030545820505 ] # c*unit_cell: lattice: - [ 6.006606880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.003303440000000, 5.201874150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.940382069999998 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.869736860000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.130263140000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.369736860000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.630263140000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.663502280000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.336497720000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.163502280000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.836497720000000 ] mass: 121.760000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.830632170000000, 0.169367830000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.169367830000000, 0.830632170000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.830632170000000, 0.661264340000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.169367830000000, 0.338735660000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.338735660000000, 0.169367830000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.661264340000000, 0.830632170000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.169367830000000, 0.830632170000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.830632170000000, 0.169367830000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.169367830000000, 0.338735660000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.830632170000000, 0.661264340000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.661264340000000, 0.830632170000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.338735660000000, 0.169367830000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.481228040000000, 0.518771960000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.518771960000000, 0.481228040000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.481228040000000, 0.962456080000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.518771960000000, 0.037543920000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.037543920000000, 0.518771960000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.962456080000000, 0.481228040000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 12.013213759999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.006606880000000, 10.403748300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.940382069999998 ] # c points: - symbol: Ba # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.869736860000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.869736860000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.869736860000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.869736860000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.130263140000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.130263140000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.130263140000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.130263140000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.369736860000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.369736860000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.369736860000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.369736860000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.630263140000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.630263140000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.630263140000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.630263140000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Sb # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.663502280000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.663502280000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.663502280000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.663502280000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.336497720000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.336497720000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.336497720000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.336497720000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.163502280000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.163502280000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.163502280000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.163502280000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.836497720000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.836497720000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.836497720000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.836497720000000 ] mass: 121.760000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.415316085000000, 0.084683915000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.915316085000000, 0.084683915000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.415316085000000, 0.584683915000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.915316085000000, 0.584683915000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.084683915000000, 0.415316085000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.584683915000000, 0.415316085000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.084683915000000, 0.915316085000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.584683915000000, 0.915316085000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.415316085000000, 0.330632170000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.915316085000000, 0.330632170000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.415316085000000, 0.830632170000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.915316085000000, 0.830632170000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.084683915000000, 0.169367830000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.584683915000000, 0.169367830000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.084683915000000, 0.669367830000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.584683915000000, 0.669367830000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.169367830000000, 0.084683915000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.669367830000000, 0.084683915000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.169367830000000, 0.584683915000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.669367830000000, 0.584683915000000, 0.889195890000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.330632170000000, 0.415316085000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.830632170000000, 0.415316085000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.330632170000000, 0.915316085000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.830632170000000, 0.915316085000000, 0.110804110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.084683915000000, 0.415316085000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.584683915000000, 0.415316085000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.084683915000000, 0.915316085000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.584683915000000, 0.915316085000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.415316085000000, 0.084683915000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.915316085000000, 0.084683915000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.415316085000000, 0.584683915000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.915316085000000, 0.584683915000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.084683915000000, 0.169367830000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.584683915000000, 0.169367830000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.084683915000000, 0.669367830000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.584683915000000, 0.669367830000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.415316085000000, 0.330632170000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.915316085000000, 0.330632170000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.415316085000000, 0.830632170000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.915316085000000, 0.830632170000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.330632170000000, 0.415316085000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.830632170000000, 0.415316085000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.330632170000000, 0.915316085000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.830632170000000, 0.915316085000000, 0.389195890000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.169367830000000, 0.084683915000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.669367830000000, 0.084683915000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.169367830000000, 0.584683915000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.669367830000000, 0.584683915000000, 0.610804110000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.240614020000000, 0.259385980000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.740614020000000, 0.259385980000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.240614020000000, 0.759385980000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.740614020000000, 0.759385980000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.259385980000000, 0.240614020000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.759385980000000, 0.240614020000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.259385980000000, 0.740614020000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.759385980000000, 0.740614020000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.240614020000000, 0.481228040000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.740614020000000, 0.481228040000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.240614020000000, 0.981228040000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.740614020000000, 0.981228040000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.259385980000000, 0.018771960000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.759385980000000, 0.018771960000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.259385980000000, 0.518771960000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.759385980000000, 0.518771960000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.018771960000000, 0.259385980000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.518771960000000, 0.259385980000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.018771960000000, 0.759385980000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.518771960000000, 0.759385980000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.481228040000000, 0.240614020000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.981228040000000, 0.240614020000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.481228040000000, 0.740614020000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.981228040000000, 0.740614020000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Ba) - [ 3.045008370000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.045008370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.091442000000000 ]- # 2 (Ba) - [ 3.045008370000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.045008370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.091442000000000 ]- # 3 (Ba) - [ 3.045008370000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.045008370000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.091442000000000 ]- # 4 (Ba) - [ 3.045008370000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.045008370000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.091442000000000 ]- # 5 (Ba) - [ 2.416871140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.416871140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.408569510000000 ]- # 6 (Ba) - [ 2.416871140000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.416871140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.408569510000000 ]- # 7 (Ba) - [ 2.723294890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.723294890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.248494090000000 ]- # 8 (Ba) - [ 2.723294890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.723294890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.248494090000000 ]- # 9 (Sb) - [ 4.085620140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.085620140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.953576860000000 ]- # 10 (Sb) - [ 4.085620140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.085620140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.953576860000000 ]- # 11 (Sb) - [ 4.085620140000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.085620140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.953576860000000 ]- # 12 (Sb) - [ 4.085620140000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.085620140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.953576860000000 ]- # 13 (O) - [ -2.291195110000000, 0.220845340000000, -0.483622890000000 ] - [ 0.220845340000000, -2.036184870000000, 0.279219810000000 ] - [ -0.446914310000000, 0.258026100000000, -1.991002210000000 ]- # 14 (O) - [ -2.291195110000000, 0.220845340000000, -0.483622890000000 ] - [ 0.220845340000000, -2.036184870000000, 0.279219810000000 ] - [ -0.446914310000000, 0.258026100000000, -1.991002210000000 ]- # 15 (O) - [ -1.908679755252588, 0.000000002974267, -0.000000003763717 ] - [ 0.000000003090900, -2.418700224747412, -0.558439613481050 ] - [ -0.000000002380418, -0.516052195876996, -1.991002210000000 ]- # 16 (O) - [ -1.908679755252588, 0.000000002974267, -0.000000003763717 ] - [ 0.000000003090900, -2.418700224747412, -0.558439613481050 ] - [ -0.000000002380418, -0.516052195876996, -1.991002210000000 ]- # 17 (O) - [ -2.291195104747412, -0.220845343149217, 0.483622893763717 ] - [ -0.220845342915950, -2.036184875252588, 0.279219803481050 ] - [ 0.446914312380418, 0.258026095876996, -1.991002210000000 ]- # 18 (O) - [ -2.291195104747412, -0.220845343149217, 0.483622893763717 ] - [ -0.220845342915950, -2.036184875252588, 0.279219803481050 ] - [ 0.446914312380418, 0.258026095876996, -1.991002210000000 ]- # 19 (O) - [ -2.291195110000000, 0.220845340000000, 0.483622890000000 ] - [ 0.220845340000000, -2.036184870000000, -0.279219810000000 ] - [ 0.446914310000000, -0.258026100000000, -1.991002210000000 ]- # 20 (O) - [ -2.291195110000000, 0.220845340000000, 0.483622890000000 ] - [ 0.220845340000000, -2.036184870000000, -0.279219810000000 ] - [ 0.446914310000000, -0.258026100000000, -1.991002210000000 ]- # 21 (O) - [ -1.908679755252588, 0.000000002974267, 0.000000003763717 ] - [ 0.000000003090900, -2.418700224747412, 0.558439613481050 ] - [ 0.000000002380418, 0.516052195876996, -1.991002210000000 ]- # 22 (O) - [ -1.908679755252588, 0.000000002974267, 0.000000003763717 ] - [ 0.000000003090900, -2.418700224747412, 0.558439613481050 ] - [ 0.000000002380418, 0.516052195876996, -1.991002210000000 ]- # 23 (O) - [ -2.291195104747412, -0.220845343149217, -0.483622893763717 ] - [ -0.220845342915950, -2.036184875252588, -0.279219803481050 ] - [ -0.446914312380418, -0.258026095876996, -1.991002210000000 ]- # 24 (O) - [ -2.291195104747412, -0.220845343149217, -0.483622893763717 ] - [ -0.220845342915950, -2.036184875252588, -0.279219803481050 ] - [ -0.446914312380418, -0.258026095876996, -1.991002210000000 ]- # 25 (O) - [ -2.326728940000000, 0.323837910000000, 0.000000000000000 ] - [ 0.323837910000000, -1.952793130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.267029360000000 ]- # 26 (O) - [ -2.326728940000000, 0.323837910000000, 0.000000000000000 ] - [ 0.323837910000000, -1.952793130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.267029360000000 ]- # 27 (O) - [ -1.765825225731541, 0.000000000336842, 0.000000000000000 ] - [ 0.000000000507869, -2.513696844268459, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.267029360000000 ]- # 28 (O) - [ -1.765825225731541, 0.000000000336842, 0.000000000000000 ] - [ 0.000000000507869, -2.513696844268459, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.267029360000000 ]- # 29 (O) - [ -2.326728939268459, -0.323837910593382, 0.000000000000000 ] - [ -0.323837910251330, -1.952793130731541, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.267029360000000 ]- # 30 (O) - [ -2.326728939268459, -0.323837910593382, 0.000000000000000 ] - [ -0.323837910251330, -1.952793130731541, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.267029360000000 ]dielectric_constant: - [ 3.870530210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.870530210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.792359980000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0410224500000000, 0.0002153300000000, 0.0002292000000000 ] - [ 0.0074864600000000, 0.0000004200000000, 0.0000369200000000 ] - [ 0.0008543100000000, -0.0038342900000000, 0.0002360800000000 ] - [ 0.0008477900000000, 0.0038277000000000, -0.0001610100000000 ] - [ 0.0002839700000000, -0.0007672400000000, 0.0015229700000000 ] - [ 0.0002892900000000, 0.0007659800000000, -0.0015924800000000 ] - [ -0.0010412800000000, -0.0000028700000000, -0.0000402000000000 ] - [ 0.0007662500000000, 0.0000017000000000, -0.0000367600000000 ] - [ 0.0000109800000000, -0.0001211100000000, -0.0001449600000000 ] - [ 0.0000123000000000, 0.0001216200000000, 0.0002205900000000 ] - [ -0.0001984300000000, -0.0000003900000000, 0.0000383600000000 ] - [ 0.0002052900000000, 0.0000003900000000, 0.0000378400000000 ] - [ -0.0048457100000000, 0.0000066800000000, -0.0000201000000000 ] - [ 0.0025106500000000, 0.0000005300000000, -0.0000404300000000 ] - [ 0.0000988300000000, -0.0013952000000000, -0.0002388500000000 ] - [ 0.0000938600000000, 0.0013924000000000, 0.0001639100000000 ] - [ -0.0007371000000000, 0.0000005900000000, 0.0000005400000000 ] - [ 0.0005510200000000, -0.0000016300000000, -0.0000005800000000 ] - [ -0.0000116000000000, -0.0004177400000000, 0.0006633300000000 ] - [ -0.0000154000000000, 0.0004185100000000, -0.0006628200000000 ] - [ -0.0042442700000000, 0.0000139600000000, -0.0000055500000000 ] - [ 0.0016882300000000, -0.0000038900000000, 0.0000017900000000 ] - [ 0.0044815500000000, -0.0050172600000000, -0.0067932500000000 ] - [ 0.0044869100000000, 0.0050614500000000, 0.0068431800000000 ] - [ -0.0049466100000000, 0.0000145800000000, 0.0000087300000000 ] - [ 0.0024296000000000, -0.0000061600000000, -0.0000018200000000 ] - [ 0.0052595900000000, -0.0058720500000000, 0.0062268700000000 ] - [ 0.0052749300000000, 0.0059220900000000, -0.0062822100000000 ] - [ -0.0000443300000000, 0.0000012700000000, -0.0000008400000000 ] - [ 0.0000430900000000, -0.0000001800000000, 0.0000007200000000 ] - [ 0.0000690000000000, -0.0000650300000000, -0.0004496200000000 ] - [ 0.0000665700000000, 0.0000643600000000, 0.0004499800000000 ] - [ 0.0041475800000000, -0.0031553400000000, -0.0063702600000000 ] - [ 0.0041580200000000, 0.0031484500000000, 0.0065991700000000 ] - [ -0.0013063300000000, -0.0000217900000000, 0.0001425200000000 ] - [ 0.0012828100000000, 0.0000045100000000, 0.0001185200000000 ] - [ -0.0006085700000000, -0.0000008100000000, -0.0001210400000000 ] - [ 0.0005864100000000, -0.0000007200000000, -0.0001190100000000 ] - [ -0.0000031300000000, -0.0003414200000000, -0.0001731600000000 ] - [ -0.0000031600000000, 0.0003398600000000, -0.0000655600000000 ] - [ -0.0029748000000000, -0.0000024700000000, 0.0001103700000000 ] - [ 0.0017779400000000, -0.0000016600000000, 0.0001236700000000 ] - [ 0.0000280500000000, -0.0010096100000000, -0.0001766500000000 ] - [ 0.0000291600000000, 0.0010103600000000, 0.0004188900000000 ] - [ 0.0207058400000000, -0.0187395200000000, -0.0073596800000000 ] - [ 0.0204879000000000, 0.0184860600000000, 0.0070300800000000 ] - [ -0.0116402700000000, -0.0000686900000000, -0.0001239400000000 ] - [ 0.0028394600000000, 0.0000063200000000, -0.0001230100000000 ] - [ -0.0036984800000000, 0.0029283800000000, -0.0004765600000000 ] - [ 0.0016624000000000, -0.0059735200000000, 0.0007043800000000 ] - [ 0.0037761500000000, -0.0055495200000000, 0.0008380800000000 ] - [ -0.0022919400000000, 0.0015025400000000, -0.0006631300000000 ] - [ 0.0013852900000000, -0.0000642400000000, 0.0022330800000000 ] - [ -0.0011984700000000, 0.0002365000000000, -0.0012034800000000 ] - [ 0.0001867400000000, 0.0002967700000000, -0.0000309900000000 ] - [ 0.0000421700000000, -0.0004079100000000, 0.0000600300000000 ] - [ -0.0071446200000000, 0.0014890800000000, 0.0001188000000000 ] - [ -0.0073926400000000, -0.0016567900000000, -0.0001375500000000 ] - [ 0.0013608300000000, -0.0000817700000000, -0.0000137900000000 ] - [ 0.0003198300000000, -0.0000899600000000, -0.0000167000000000 ] - [ 0.0012771600000000, 0.0000849900000000, 0.0000225900000000 ] - [ -0.0006664100000000, 0.0000878100000000, 0.0000146100000000 ] - [ -0.0000462000000000, 0.0012517600000000, 0.0011819700000000 ] - [ -0.0000444400000000, -0.0010829000000000, -0.0011557400000000 ] - [ 0.0018993200000000, 0.0060116900000000, -0.0007353200000000 ] - [ -0.0035371400000000, -0.0028205400000000, 0.0004424200000000 ] - [ 0.0038389900000000, 0.0057070300000000, -0.0008580800000000 ] - [ -0.0021427800000000, -0.0014272000000000, 0.0006325600000000 ] - [ 0.0012450100000000, -0.0000203300000000, -0.0021942600000000 ] - [ -0.0013492500000000, -0.0003217700000000, 0.0012302600000000 ] - [ -0.0001098400000000, 0.0003225300000000, -0.0000279800000000 ] - [ 0.0000322500000000, -0.0003847400000000, 0.0000651800000000 ] - [ 0.0002993100000000, -0.0000517400000000, -0.0001185600000000 ] - [ -0.0001451000000000, -0.0000279900000000, 0.0000824400000000 ] - [ 0.0001324500000000, 0.0000375700000000, -0.0000018200000000 ] - [ 0.0000423600000000, -0.0001357500000000, -0.0000485200000000 ] - [ -0.0010528000000000, 0.0006680500000000, 0.0009583900000000 ] - [ 0.0008770300000000, -0.0014380800000000, -0.0020613400000000 ] - [ 0.0006929700000000, -0.0003080600000000, 0.0002790700000000 ] - [ -0.0008543600000000, 0.0005029100000000, -0.0004266500000000 ] - [ 0.0002089200000000, 0.0000871600000000, -0.0000172400000000 ] - [ -0.0001938800000000, 0.0000873000000000, -0.0000175700000000 ] - [ 0.0000008300000000, 0.0002953000000000, -0.0001021200000000 ] - [ 0.0000011900000000, -0.0001204800000000, 0.0000667900000000 ] - [ -0.0007277700000000, -0.0008152800000000, 0.0023645500000000 ] - [ -0.0007317000000000, 0.0006444200000000, -0.0023275800000000 ] - [ 0.0001016200000000, -0.0000839800000000, 0.0000153000000000 ] - [ 0.0000200000000000, -0.0000889000000000, 0.0000175700000000 ] - [ 0.0001475000000000, -0.0000350600000000, 0.0000865300000000 ] - [ -0.0002983400000000, -0.0000592500000000, -0.0001151000000000 ] - [ -0.0001100900000000, 0.0000490000000000, 0.0000158700000000 ] - [ -0.0000202500000000, -0.0001248100000000, -0.0000304500000000 ] - [ 0.0010287200000000, 0.0015238100000000, 0.0020923000000000 ] - [ -0.0009010300000000, -0.0005773200000000, -0.0009229300000000 ] - [ 0.0008311200000000, 0.0003955800000000, -0.0002592900000000 ] - [ -0.0007023900000000, -0.0004189700000000, 0.0004638300000000 ] - [ 0.0004130000000000, 0.0000629300000000, -0.0003496000000000 ] - [ -0.0001971700000000, -0.0001020700000000, 0.0002724800000000 ] - [ 0.0002672700000000, 0.0000645900000000, 0.0001884100000000 ] - [ -0.0000658000000000, -0.0001785200000000, -0.0001929500000000 ] - [ 0.0008299000000000, 0.0020363900000000, 0.0023602900000000 ] - [ -0.0043549700000000, -0.0002676300000000, -0.0026323800000000 ] - [ 0.0002989100000000, 0.0010345800000000, -0.0012068900000000 ] - [ -0.0003884000000000, -0.0006261100000000, 0.0001999700000000 ] - [ 0.0005209400000000, 0.0001149600000000, 0.0000005700000000 ] - [ -0.0003752600000000, 0.0001147800000000, -0.0000016400000000 ] - [ 0.0000022600000000, 0.0004345100000000, -0.0000851500000000 ] - [ 0.0000017900000000, -0.0002044500000000, 0.0000838900000000 ] - [ -0.0013711300000000, 0.0032769200000000, 0.0014429300000000 ] - [ -0.0013741300000000, -0.0035030900000000, -0.0014357800000000 ] - [ 0.0043437900000000, -0.0000859600000000, -0.0000186300000000 ] - [ -0.0014676000000000, -0.0001170600000000, 0.0000017700000000 ] - [ 0.0002110500000000, -0.0001782800000000, 0.0003523100000000 ] - [ -0.0003968600000000, -0.0000125300000000, -0.0002746000000000 ] - [ -0.0002656900000000, 0.0000633000000000, 0.0001915800000000 ] - [ 0.0000685300000000, -0.0001786900000000, -0.0001894800000000 ] - [ -0.0041591100000000, 0.0003930500000000, 0.0026594800000000 ] - [ 0.0008716200000000, -0.0019968700000000, -0.0025180300000000 ] - [ 0.0005156700000000, -0.0009013000000000, 0.0012062400000000 ] - [ -0.0001890300000000, 0.0007352100000000, -0.0001990500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0416586300000000 ] - [ 0.0000000000000000, -0.0002319200000000, -0.0015710000000000 ] - [ 0.0002008400000000, 0.0001159600000000, -0.0015710000000000 ] - [ -0.0002008400000000, 0.0001159600000000, -0.0015710000000000 ] - [ 0.0015642800000000, -0.0009031400000000, 0.0007921100000000 ] - [ -0.0015642800000000, -0.0009031400000000, 0.0007921100000000 ] - [ 0.0000000000000000, 0.0018062800000000, 0.0007921100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000577700000000 ] - [ 0.0001843300000000, -0.0001064200000000, 0.0010829800000000 ] - [ -0.0001843300000000, -0.0001064200000000, 0.0010829800000000 ] - [ 0.0000000000000000, 0.0002128400000000, 0.0010829800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008303200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0103900500000000 ] - [ 0.0000000000000000, -0.0002330100000000, 0.0004032500000000 ] - [ 0.0002017900000000, 0.0001165000000000, 0.0004032500000000 ] - [ -0.0002017900000000, 0.0001165000000000, 0.0004032500000000 ] - [ 0.0000000000000000, 0.0003776800000000, 0.0022359800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017009900000000 ] - [ 0.0003270800000000, -0.0001888400000000, 0.0022359800000000 ] - [ -0.0003270800000000, -0.0001888400000000, 0.0022359800000000 ] - [ 0.0000000000000000, -0.0061002200000000, 0.0002273500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010783200000000 ] - [ -0.0052829400000000, 0.0030501100000000, 0.0002273500000000 ] - [ 0.0052829400000000, 0.0030501100000000, 0.0002273500000000 ] - [ 0.0000000000000000, 0.0056824600000000, -0.0005601600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010035500000000 ] - [ 0.0049211500000000, -0.0028412300000000, -0.0005601600000000 ] - [ -0.0049211500000000, -0.0028412300000000, -0.0005601600000000 ] - [ 0.0000000000000000, -0.0006785900000000, 0.0012779300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006059000000000 ] - [ -0.0005876800000000, 0.0003393000000000, 0.0012779300000000 ] - [ 0.0005876800000000, 0.0003393000000000, 0.0012779300000000 ] - [ -0.0044629600000000, 0.0025766900000000, 0.0037251000000000 ] - [ 0.0044629600000000, 0.0025766900000000, 0.0037251000000000 ] - [ 0.0000000000000000, -0.0051533900000000, 0.0037251000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003130400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027527100000000 ] - [ 0.0000000000000000, 0.0000163000000000, 0.0013952000000000 ] - [ -0.0000141200000000, -0.0000081500000000, 0.0013952000000000 ] - [ 0.0000141200000000, -0.0000081500000000, 0.0013952000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070559400000000 ] - [ 0.0000000000000000, -0.0002935300000000, 0.0009935200000000 ] - [ 0.0002542100000000, 0.0001467700000000, 0.0009935200000000 ] - [ -0.0002542100000000, 0.0001467700000000, 0.0009935200000000 ] - [ -0.0048932200000000, 0.0028251000000000, -0.0121372400000000 ] - [ 0.0048932200000000, 0.0028251000000000, -0.0121372400000000 ] - [ 0.0000000000000000, -0.0056502000000000, -0.0121372400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027113200000000 ] - [ -0.0004421400000000, 0.0002552700000000, 0.0012062400000000 ] - [ 0.0018746900000000, 0.0012533000000000, 0.0058285900000000 ] - [ -0.0001480500000000, -0.0022501800000000, 0.0058285900000000 ] - [ 0.0003657100000000, -0.0002111400000000, 0.0014939300000000 ] - [ 0.0013969800000000, -0.0008065500000000, -0.0035343500000000 ] - [ -0.0004561500000000, 0.0000588100000000, -0.0003546200000000 ] - [ -0.0002790100000000, 0.0003656300000000, -0.0003546200000000 ] - [ 0.0002751900000000, -0.0001588800000000, 0.0000873000000000 ] - [ -0.0020227400000000, 0.0009968800000000, 0.0058285900000000 ] - [ 0.0020227400000000, 0.0009968800000000, 0.0058285900000000 ] - [ 0.0000000000000000, -0.0005105400000000, 0.0012062400000000 ] - [ 0.0000000000000000, 0.0004222900000000, 0.0014939300000000 ] - [ 0.0000000000000000, 0.0016131000000000, -0.0035343500000000 ] - [ 0.0000000000000000, 0.0003177600000000, 0.0000873000000000 ] - [ 0.0001771400000000, -0.0004244400000000, -0.0003546200000000 ] - [ -0.0001771400000000, -0.0004244400000000, -0.0003546200000000 ] - [ -0.0018746900000000, 0.0012533000000000, 0.0058285900000000 ] - [ 0.0004421400000000, 0.0002552700000000, 0.0012062400000000 ] - [ 0.0001480500000000, -0.0022501800000000, 0.0058285900000000 ] - [ -0.0003657100000000, -0.0002111400000000, 0.0014939300000000 ] - [ -0.0013969800000000, -0.0008065500000000, -0.0035343500000000 ] - [ 0.0004561500000000, 0.0000588100000000, -0.0003546200000000 ] - [ -0.0002751900000000, -0.0001588800000000, 0.0000873000000000 ] - [ 0.0002790100000000, 0.0003656300000000, -0.0003546200000000 ] - [ 0.0003800700000000, -0.0002194300000000, -0.0012841200000000 ] - [ 0.0002412700000000, -0.0001356300000000, -0.0009099300000000 ] - [ 0.0002380900000000, -0.0001411300000000, -0.0009099300000000 ] - [ 0.0002596000000000, -0.0001498800000000, -0.0007662800000000 ] - [ 0.0004431700000000, -0.0002558700000000, -0.0003701600000000 ] - [ -0.0003372400000000, -0.0012354000000000, -0.0014507800000000 ] - [ 0.0009012600000000, 0.0009097600000000, -0.0014507800000000 ] - [ -0.0002710600000000, 0.0001564900000000, -0.0002833500000000 ] - [ 0.0000000000000000, 0.0004388700000000, -0.0012841200000000 ] - [ 0.0000000000000000, 0.0002997600000000, -0.0007662800000000 ] - [ -0.0000031800000000, 0.0002767600000000, -0.0009099300000000 ] - [ 0.0000031800000000, 0.0002767600000000, -0.0009099300000000 ] - [ 0.0012385100000000, 0.0003256400000000, -0.0014507800000000 ] - [ -0.0012385100000000, 0.0003256400000000, -0.0014507800000000 ] - [ 0.0000000000000000, 0.0005117300000000, -0.0003701600000000 ] - [ 0.0000000000000000, -0.0003129900000000, -0.0002833500000000 ] - [ -0.0003800700000000, -0.0002194300000000, -0.0012841200000000 ] - [ -0.0002412700000000, -0.0001356300000000, -0.0009099300000000 ] - [ -0.0002596000000000, -0.0001498800000000, -0.0007662800000000 ] - [ -0.0002380900000000, -0.0001411300000000, -0.0009099300000000 ] - [ 0.0003372400000000, -0.0012354000000000, -0.0014507800000000 ] - [ -0.0004431700000000, -0.0002558700000000, -0.0003701600000000 ] - [ -0.0009012600000000, 0.0009097600000000, -0.0014507800000000 ] - [ 0.0002710600000000, 0.0001564900000000, -0.0002833500000000 ] - [ -0.0002360700000000, 0.0001362900000000, -0.0019678300000000 ] - [ 0.0003294900000000, -0.0000666900000000, -0.0007441200000000 ] - [ 0.0002225000000000, -0.0002520000000000, -0.0007441200000000 ] - [ 0.0000802800000000, -0.0000463500000000, -0.0007265300000000 ] - [ 0.0023422600000000, -0.0013523000000000, 0.0074640800000000 ] - [ -0.0025445700000000, 0.0003547200000000, 0.0014760200000000 ] - [ -0.0015794800000000, 0.0020263100000000, 0.0014760200000000 ] - [ 0.0001485600000000, -0.0000857700000000, 0.0009161300000000 ] - [ 0.0000000000000000, -0.0002725900000000, -0.0019678300000000 ] - [ 0.0000000000000000, 0.0000926900000000, -0.0007265300000000 ] - [ -0.0001069900000000, 0.0003186900000000, -0.0007441200000000 ] - [ 0.0001069900000000, 0.0003186900000000, -0.0007441200000000 ] - [ 0.0009650900000000, -0.0023810200000000, 0.0014760200000000 ] - [ -0.0009650900000000, -0.0023810200000000, 0.0014760200000000 ] - [ 0.0000000000000000, 0.0027046100000000, 0.0074640800000000 ] - [ 0.0000000000000000, 0.0001715500000000, 0.0009161300000000 ] - [ 0.0002360700000000, 0.0001362900000000, -0.0019678300000000 ] - [ -0.0003294900000000, -0.0000666900000000, -0.0007441200000000 ] - [ -0.0000802800000000, -0.0000463500000000, -0.0007265300000000 ] - [ -0.0002225000000000, -0.0002520000000000, -0.0007441200000000 ] - [ 0.0025445700000000, 0.0003547200000000, 0.0014760200000000 ] - [ -0.0023422600000000, -0.0013523000000000, 0.0074640800000000 ] - [ 0.0015794800000000, 0.0020263100000000, 0.0014760200000000 ] - [ -0.0001485600000000, -0.0000857700000000, 0.0009161300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0427112400000000 ] - [ 0.0000000000000000, 0.0002266200000000, 0.0016492600000000 ] - [ -0.0001962600000000, -0.0001133100000000, 0.0016492600000000 ] - [ 0.0001962600000000, -0.0001133100000000, 0.0016492600000000 ] - [ -0.0015510900000000, 0.0008955200000000, -0.0008682400000000 ] - [ 0.0015510900000000, 0.0008955200000000, -0.0008682400000000 ] - [ 0.0000000000000000, -0.0017910400000000, -0.0008682400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001353700000000 ] - [ -0.0001814500000000, 0.0001047600000000, -0.0010057600000000 ] - [ 0.0001814500000000, 0.0001047600000000, -0.0010057600000000 ] - [ 0.0000000000000000, -0.0002095200000000, -0.0010057600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007544100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0106065700000000 ] - [ 0.0000000000000000, 0.0002320800000000, -0.0004734400000000 ] - [ -0.0002009900000000, -0.0001160400000000, -0.0004734400000000 ] - [ 0.0002009900000000, -0.0001160400000000, -0.0004734400000000 ] - [ 0.0000000000000000, -0.0003811500000000, -0.0022323400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016962300000000 ] - [ -0.0003300800000000, 0.0001905700000000, -0.0022323400000000 ] - [ 0.0003300800000000, 0.0001905700000000, -0.0022323400000000 ] - [ 0.0000000000000000, 0.0060812400000000, -0.0002661900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010585700000000 ] - [ 0.0052665100000000, -0.0030406200000000, -0.0002661900000000 ] - [ -0.0052665100000000, -0.0030406200000000, -0.0002661900000000 ] - [ 0.0000000000000000, -0.0057068600000000, 0.0005861000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010144200000000 ] - [ -0.0049422800000000, 0.0028534300000000, 0.0005861000000000 ] - [ 0.0049422800000000, 0.0028534300000000, 0.0005861000000000 ] - [ 0.0000000000000000, 0.0006715000000000, -0.0012739600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006066300000000 ] - [ 0.0005815300000000, -0.0003357500000000, -0.0012739600000000 ] - [ -0.0005815300000000, -0.0003357500000000, -0.0012739600000000 ] - [ 0.0044782700000000, -0.0025855300000000, -0.0034769100000000 ] - [ -0.0044782700000000, -0.0025855300000000, -0.0034769100000000 ] - [ 0.0000000000000000, 0.0051710600000000, -0.0034769100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005614300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029838900000000 ] - [ 0.0000000000000000, -0.0000169600000000, -0.0016345600000000 ] - [ 0.0000146800000000, 0.0000084800000000, -0.0016345600000000 ] - [ -0.0000146800000000, 0.0000084800000000, -0.0016345600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067623000000000 ] - [ 0.0000000000000000, 0.0002914400000000, -0.0007567400000000 ] - [ -0.0002524000000000, -0.0001457200000000, -0.0007567400000000 ] - [ 0.0002524000000000, -0.0001457200000000, -0.0007567400000000 ] - [ 0.0048587800000000, -0.0028052200000000, 0.0119897000000000 ] - [ -0.0048587800000000, -0.0028052200000000, 0.0119897000000000 ] - [ 0.0000000000000000, 0.0056104300000000, 0.0119897000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024798500000000 ] - [ 0.0002979500000000, -0.0001720200000000, -0.0012403100000000 ] - [ -0.0020540400000000, -0.0011921500000000, -0.0058676700000000 ] - [ 0.0000054200000000, 0.0023749300000000, -0.0058676700000000 ] - [ -0.0005218600000000, 0.0003012900000000, -0.0015273300000000 ] - [ -0.0012267100000000, 0.0007082400000000, 0.0035430900000000 ] - [ 0.0006085500000000, -0.0001480300000000, 0.0003924800000000 ] - [ 0.0004324800000000, -0.0004530100000000, 0.0003924800000000 ] - [ -0.0001179600000000, 0.0000681000000000, -0.0000472800000000 ] - [ 0.0020594600000000, -0.0011827700000000, -0.0058676700000000 ] - [ -0.0020594600000000, -0.0011827700000000, -0.0058676700000000 ] - [ 0.0000000000000000, 0.0003440500000000, -0.0012403100000000 ] - [ 0.0000000000000000, -0.0006025900000000, -0.0015273300000000 ] - [ 0.0000000000000000, -0.0014164900000000, 0.0035430900000000 ] - [ 0.0000000000000000, -0.0001362100000000, -0.0000472800000000 ] - [ -0.0001760800000000, 0.0006010400000000, 0.0003924800000000 ] - [ 0.0001760800000000, 0.0006010400000000, 0.0003924800000000 ] - [ 0.0020540400000000, -0.0011921500000000, -0.0058676700000000 ] - [ -0.0002979500000000, -0.0001720200000000, -0.0012403100000000 ] - [ -0.0000054200000000, 0.0023749300000000, -0.0058676700000000 ] - [ 0.0005218600000000, 0.0003012900000000, -0.0015273300000000 ] - [ 0.0012267100000000, 0.0007082400000000, 0.0035430900000000 ] - [ -0.0006085500000000, -0.0001480300000000, 0.0003924800000000 ] - [ 0.0001179600000000, 0.0000681000000000, -0.0000472800000000 ] - [ -0.0004324800000000, -0.0004530100000000, 0.0003924800000000 ] - [ -0.0002231700000000, 0.0001288500000000, 0.0012466200000000 ] - [ -0.0000875800000000, 0.0000466300000000, 0.0008743600000000 ] - [ -0.0000841700000000, 0.0000525400000000, 0.0008743600000000 ] - [ -0.0001041100000000, 0.0000601100000000, 0.0007304800000000 ] - [ -0.0005984200000000, 0.0003455000000000, 0.0003994200000000 ] - [ 0.0001945200000000, 0.0013276300000000, 0.0014786700000000 ] - [ -0.0010525100000000, -0.0008322700000000, 0.0014786700000000 ] - [ 0.0001177800000000, -0.0000680000000000, 0.0003148100000000 ] - [ 0.0000000000000000, -0.0002577000000000, 0.0012466200000000 ] - [ 0.0000000000000000, -0.0001202100000000, 0.0007304800000000 ] - [ 0.0000034100000000, -0.0000991600000000, 0.0008743600000000 ] - [ -0.0000034100000000, -0.0000991600000000, 0.0008743600000000 ] - [ -0.0012470200000000, -0.0004953600000000, 0.0014786700000000 ] - [ 0.0012470200000000, -0.0004953600000000, 0.0014786700000000 ] - [ 0.0000000000000000, -0.0006909900000000, 0.0003994200000000 ] - [ 0.0000000000000000, 0.0001360000000000, 0.0003148100000000 ] - [ 0.0002231700000000, 0.0001288500000000, 0.0012466200000000 ] - [ 0.0000875800000000, 0.0000466300000000, 0.0008743600000000 ] - [ 0.0001041100000000, 0.0000601100000000, 0.0007304800000000 ] - [ 0.0000841700000000, 0.0000525400000000, 0.0008743600000000 ] - [ -0.0001945200000000, 0.0013276300000000, 0.0014786700000000 ] - [ 0.0005984200000000, 0.0003455000000000, 0.0003994200000000 ] - [ 0.0010525100000000, -0.0008322700000000, 0.0014786700000000 ] - [ -0.0001177800000000, -0.0000680000000000, 0.0003148100000000 ] - [ 0.0004331200000000, -0.0002500600000000, 0.0019582100000000 ] - [ -0.0001269800000000, -0.0000491500000000, 0.0007445500000000 ] - [ -0.0000209300000000, 0.0001345400000000, 0.0007445500000000 ] - [ 0.0001195200000000, -0.0000690100000000, 0.0007272100000000 ] - [ -0.0023208600000000, 0.0013399500000000, -0.0077923800000000 ] - [ 0.0023467300000000, -0.0002376800000000, -0.0014831400000000 ] - [ 0.0013792100000000, -0.0019134900000000, -0.0014831400000000 ] - [ -0.0003475700000000, 0.0002006700000000, -0.0009213600000000 ] - [ 0.0000000000000000, 0.0005001300000000, 0.0019582100000000 ] - [ 0.0000000000000000, 0.0001380100000000, 0.0007272100000000 ] - [ 0.0001060500000000, -0.0000853900000000, 0.0007445500000000 ] - [ -0.0001060500000000, -0.0000853900000000, 0.0007445500000000 ] - [ -0.0009675200000000, 0.0021511700000000, -0.0014831400000000 ] - [ 0.0009675200000000, 0.0021511700000000, -0.0014831400000000 ] - [ 0.0000000000000000, -0.0026798900000000, -0.0077923800000000 ] - [ 0.0000000000000000, -0.0004013300000000, -0.0009213600000000 ] - [ -0.0004331200000000, -0.0002500600000000, 0.0019582100000000 ] - [ 0.0001269800000000, -0.0000491500000000, 0.0007445500000000 ] - [ -0.0001195200000000, -0.0000690100000000, 0.0007272100000000 ] - [ 0.0000209300000000, 0.0001345400000000, 0.0007445500000000 ] - [ -0.0023467300000000, -0.0002376800000000, -0.0014831400000000 ] - [ 0.0023208600000000, 0.0013399500000000, -0.0077923800000000 ] - [ -0.0013792100000000, -0.0019134900000000, -0.0014831400000000 ] - [ 0.0003475700000000, 0.0002006700000000, -0.0009213600000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007373600000000, -0.0000012800000000, 0.0000371100000000 ] - [ 0.0005509500000000, 0.0000007900000000, 0.0000376800000000 ] - [ -0.0000148400000000, -0.0004179100000000, 0.0003665000000000 ] - [ -0.0000118300000000, 0.0004178200000000, -0.0002907000000000 ] - [ -0.0000148400000000, 0.0004179100000000, -0.0003665000000000 ] - [ -0.0000118300000000, -0.0004178200000000, 0.0002907000000000 ] - [ 0.0005509500000000, -0.0000007900000000, -0.0000376800000000 ] - [ -0.0007373600000000, 0.0000012800000000, -0.0000371100000000 ] - [ 0.0044852600000000, 0.0050552800000000, -0.0052567000000000 ] - [ 0.0044830800000000, -0.0050230700000000, 0.0052931500000000 ] - [ 0.0016881600000000, -0.0000045800000000, 0.0000364700000000 ] - [ -0.0042440300000000, 0.0000141400000000, 0.0000464100000000 ] - [ -0.0042440300000000, -0.0000141400000000, -0.0000464100000000 ] - [ 0.0016881600000000, 0.0000045800000000, -0.0000364700000000 ] - [ 0.0044852600000000, -0.0050552800000000, 0.0052567000000000 ] - [ 0.0044830800000000, 0.0050230700000000, -0.0052931500000000 ] - [ -0.0663222400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0042235000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003019500000000, -0.0022640900000000, 0.0007600500000000 ] - [ 0.0003019500000000, 0.0022640900000000, -0.0007600500000000 ] - [ -0.0004227000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004285000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000036800000000, -0.0002496800000000, -0.0001474300000000 ] - [ -0.0000036800000000, 0.0002496800000000, 0.0001474300000000 ] - [ -0.0034120200000000, -0.0000023500000000, -0.0000135000000000 ] - [ 0.0015692300000000, -0.0000002200000000, 0.0000033900000000 ] - [ 0.0000429900000000, -0.0008809500000000, -0.0001901800000000 ] - [ 0.0000443000000000, 0.0008804800000000, 0.0001910800000000 ] - [ -0.0034120200000000, 0.0000023500000000, 0.0000135000000000 ] - [ 0.0015692300000000, 0.0000002200000000, -0.0000033900000000 ] - [ 0.0000443000000000, -0.0008804800000000, -0.0001910800000000 ] - [ 0.0000429900000000, 0.0008809500000000, 0.0001901800000000 ] - [ 0.0069292800000000, 0.0048714900000000, 0.0079180800000000 ] - [ 0.0069387800000000, -0.0048479800000000, -0.0076338000000000 ] - [ 0.0012032900000000, -0.0000034600000000, 0.0001217000000000 ] - [ -0.0014832600000000, 0.0000247400000000, 0.0001001500000000 ] - [ -0.0014832600000000, -0.0000247400000000, -0.0001001500000000 ] - [ 0.0012032900000000, 0.0000034600000000, -0.0001217000000000 ] - [ 0.0069292800000000, -0.0048714900000000, -0.0079180800000000 ] - [ 0.0069387800000000, 0.0048479800000000, 0.0076338000000000 ] - [ -0.0005968300000000, -0.0000020200000000, 0.0001211900000000 ] - [ 0.0006859800000000, 0.0000016000000000, 0.0001173700000000 ] - [ 0.0003569400000000, -0.0005549700000000, -0.0016765400000000 ] - [ 0.0003647600000000, 0.0005506200000000, 0.0019163100000000 ] - [ 0.0003569400000000, 0.0005549700000000, 0.0016765400000000 ] - [ 0.0003647600000000, -0.0005506200000000, -0.0019163100000000 ] - [ 0.0006859800000000, -0.0000016000000000, -0.0001173700000000 ] - [ -0.0005968300000000, 0.0000020200000000, -0.0001211900000000 ] - [ -0.0005111700000000, 0.0000464100000000, -0.0004810200000000 ] - [ 0.0003694500000000, -0.0000975600000000, 0.0004408300000000 ] - [ -0.0000734400000000, -0.0001034900000000, 0.0000019700000000 ] - [ -0.0000749000000000, 0.0001871800000000, -0.0000308200000000 ] - [ 0.0000772600000000, 0.0001018200000000, 0.0000020500000000 ] - [ 0.0000799700000000, -0.0001913500000000, 0.0000365500000000 ] - [ 0.0005246400000000, -0.0001839200000000, 0.0004734500000000 ] - [ -0.0003596900000000, -0.0000397300000000, -0.0004464900000000 ] - [ -0.0000880900000000, -0.0003951200000000, -0.0004654700000000 ] - [ -0.0000901000000000, 0.0002205800000000, 0.0004336700000000 ] - [ -0.0002520700000000, -0.0000873400000000, -0.0000171800000000 ] - [ 0.0002033100000000, -0.0000881000000000, -0.0000155000000000 ] - [ 0.0002033100000000, 0.0000881000000000, 0.0000155000000000 ] - [ -0.0002520700000000, 0.0000873400000000, 0.0000171800000000 ] - [ -0.0000880900000000, 0.0003951200000000, 0.0004654700000000 ] - [ -0.0000901000000000, -0.0002205800000000, -0.0004336700000000 ] - [ 0.0005246400000000, 0.0001839200000000, -0.0004734500000000 ] - [ -0.0003596900000000, 0.0000397300000000, 0.0004464900000000 ] - [ 0.0000799700000000, 0.0001913500000000, -0.0000365500000000 ] - [ 0.0000772600000000, -0.0001018200000000, -0.0000020500000000 ] - [ -0.0000749000000000, -0.0001871800000000, 0.0000308200000000 ] - [ -0.0000734400000000, 0.0001034900000000, -0.0000019700000000 ] - [ -0.0005111700000000, -0.0000464100000000, 0.0004810200000000 ] - [ 0.0003694500000000, 0.0000975600000000, -0.0004408300000000 ] - [ 0.0005041600000000, 0.0006882300000000, -0.0003510900000000 ] - [ -0.0002946700000000, -0.0006228000000000, 0.0000307400000000 ] - [ 0.0114120000000000, -0.0050345900000000, -0.0090710800000000 ] - [ -0.0034307100000000, -0.0004364300000000, -0.0007637200000000 ] - [ -0.0035848500000000, -0.0003586100000000, -0.0007491900000000 ] - [ 0.0110284300000000, -0.0047447600000000, -0.0086060500000000 ] - [ -0.0004470500000000, -0.0005305800000000, 0.0000631800000000 ] - [ 0.0003613800000000, 0.0007650700000000, -0.0003179400000000 ] - [ 0.0027524400000000, 0.0000337100000000, 0.0000221500000000 ] - [ -0.0013697300000000, 0.0000850500000000, -0.0000154900000000 ] - [ -0.0012507400000000, 0.0029394600000000, 0.0004079400000000 ] - [ -0.0012542600000000, -0.0027624200000000, -0.0004353300000000 ] - [ -0.0012507400000000, -0.0029394600000000, -0.0004079400000000 ] - [ -0.0012542600000000, 0.0027624200000000, 0.0004353300000000 ] - [ -0.0013697300000000, -0.0000850500000000, 0.0000154900000000 ] - [ 0.0027524400000000, -0.0000337100000000, -0.0000221500000000 ] - [ 0.0003613800000000, -0.0007650700000000, 0.0003179400000000 ] - [ -0.0004470500000000, 0.0005305800000000, -0.0000631800000000 ] - [ -0.0035848500000000, 0.0003586100000000, 0.0007491900000000 ] - [ 0.0110284300000000, 0.0047447600000000, 0.0086060500000000 ] - [ 0.0114120000000000, 0.0050345900000000, 0.0090710800000000 ] - [ -0.0034307100000000, 0.0004364300000000, 0.0007637200000000 ] - [ -0.0002946700000000, 0.0006228000000000, -0.0000307400000000 ] - [ 0.0005041600000000, -0.0006882300000000, 0.0003510900000000 ] - [ 0.0009313500000000, -0.0005166900000000, 0.0004823500000000 ] - [ -0.0008852400000000, 0.0004613800000000, -0.0006400700000000 ] - [ -0.0006287100000000, 0.0004282300000000, 0.0007318900000000 ] - [ 0.0005317200000000, -0.0011582200000000, -0.0021186500000000 ] - [ 0.0003329700000000, -0.0010362900000000, -0.0021072700000000 ] - [ -0.0008312700000000, 0.0005409400000000, 0.0007253000000000 ] - [ -0.0010890600000000, 0.0005803700000000, -0.0006468900000000 ] - [ 0.0007244500000000, -0.0004030200000000, 0.0004865500000000 ] - [ 0.0001093900000000, 0.0001164900000000, -0.0000006700000000 ] - [ -0.0000849900000000, 0.0001125500000000, -0.0000003200000000 ] - [ -0.0007153800000000, 0.0001433500000000, 0.0025980300000000 ] - [ -0.0007214400000000, 0.0000953600000000, -0.0025967300000000 ] - [ -0.0007153800000000, -0.0001433500000000, -0.0025980300000000 ] - [ -0.0007214400000000, -0.0000953600000000, 0.0025967300000000 ] - [ -0.0000849900000000, -0.0001125500000000, 0.0000003200000000 ] - [ 0.0001093900000000, -0.0001164900000000, 0.0000006700000000 ] - [ 0.0007244500000000, 0.0004030200000000, -0.0004865500000000 ] - [ -0.0010890600000000, -0.0005803700000000, 0.0006468900000000 ] - [ 0.0003329700000000, 0.0010362900000000, 0.0021072700000000 ] - [ -0.0008312700000000, -0.0005409400000000, -0.0007253000000000 ] - [ -0.0006287100000000, -0.0004282300000000, -0.0007318900000000 ] - [ 0.0005317200000000, 0.0011582200000000, 0.0021186500000000 ] - [ -0.0008852400000000, -0.0004613800000000, 0.0006400700000000 ] - [ 0.0009313500000000, 0.0005166900000000, -0.0004823500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0007665400000000, 0.0022726500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017355800000000 ] - [ 0.0006638400000000, -0.0003832700000000, 0.0022726500000000 ] - [ -0.0006638400000000, -0.0003832700000000, 0.0022726500000000 ] - [ -0.0006618400000000, -0.0003821200000000, 0.0021960100000000 ] - [ 0.0006618400000000, -0.0003821200000000, 0.0021960100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016607400000000 ] - [ 0.0000000000000000, 0.0007642300000000, 0.0021960100000000 ] - [ -0.0068118700000000, -0.0039328300000000, 0.0002961100000000 ] - [ 0.0068118700000000, -0.0039328300000000, 0.0002961100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010292900000000 ] - [ 0.0000000000000000, 0.0078656700000000, 0.0002961100000000 ] - [ 0.0000000000000000, 0.0078799500000000, 0.0001972500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011064500000000 ] - [ 0.0068242400000000, -0.0039399800000000, 0.0001972500000000 ] - [ -0.0068242400000000, -0.0039399800000000, 0.0001972500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1135007400000000 ] - [ 0.0000000000000000, -0.0008776500000000, -0.0075319200000000 ] - [ 0.0007600700000000, 0.0004388200000000, -0.0075319200000000 ] - [ -0.0007600700000000, 0.0004388200000000, -0.0075319200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052315000000000 ] - [ 0.0000000000000000, -0.0001696200000000, 0.0041946800000000 ] - [ 0.0001469000000000, 0.0000848100000000, 0.0041946800000000 ] - [ -0.0001469000000000, 0.0000848100000000, 0.0041946800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0113312000000000 ] - [ 0.0000000000000000, -0.0003793500000000, 0.0011519600000000 ] - [ 0.0003285300000000, 0.0001896800000000, 0.0011519600000000 ] - [ -0.0003285300000000, 0.0001896800000000, 0.0011519600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0112095300000000 ] - [ 0.0000000000000000, -0.0003795500000000, 0.0011528900000000 ] - [ 0.0003287000000000, 0.0001897800000000, 0.0011528900000000 ] - [ -0.0003287000000000, 0.0001897800000000, 0.0011528900000000 ] - [ 0.0102831000000000, 0.0059369500000000, 0.0070923200000000 ] - [ -0.0102831000000000, 0.0059369500000000, 0.0070923200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006024900000000 ] - [ 0.0000000000000000, -0.0118739000000000, 0.0070923200000000 ] - [ 0.0000000000000000, -0.0118087200000000, 0.0068236100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008426100000000 ] - [ -0.0102266500000000, 0.0059043600000000, 0.0068236100000000 ] - [ 0.0102266500000000, 0.0059043600000000, 0.0068236100000000 ] - [ 0.0000000000000000, -0.0016163700000000, 0.0043891100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027688200000000 ] - [ -0.0013998200000000, 0.0008081900000000, 0.0043891100000000 ] - [ 0.0013998200000000, 0.0008081900000000, 0.0043891100000000 ] - [ 0.0014032500000000, 0.0008101700000000, 0.0041462100000000 ] - [ -0.0014032500000000, 0.0008101700000000, 0.0041462100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025282000000000 ] - [ 0.0000000000000000, -0.0016203300000000, 0.0041462100000000 ] - [ -0.0008786400000000, 0.0001814200000000, -0.0019540600000000 ] - [ -0.0001429200000000, 0.0000825100000000, -0.0026607500000000 ] - [ -0.0003535300000000, 0.0002041100000000, -0.0015525400000000 ] - [ -0.0005964400000000, 0.0006702200000000, -0.0019540600000000 ] - [ -0.0004433400000000, 0.0005815400000000, -0.0019212000000000 ] - [ -0.0002012600000000, 0.0001162000000000, -0.0015195000000000 ] - [ 0.0000054800000000, -0.0000031600000000, -0.0026245500000000 ] - [ -0.0007253000000000, 0.0000931800000000, -0.0019212000000000 ] - [ -0.0002822100000000, -0.0008516400000000, -0.0019540600000000 ] - [ 0.0002822100000000, -0.0008516400000000, -0.0019540600000000 ] - [ 0.0000000000000000, -0.0004082200000000, -0.0015525400000000 ] - [ 0.0000000000000000, -0.0001650300000000, -0.0026607500000000 ] - [ 0.0000000000000000, 0.0000063300000000, -0.0026245500000000 ] - [ 0.0000000000000000, -0.0002323900000000, -0.0015195000000000 ] - [ 0.0002819600000000, -0.0006747200000000, -0.0019212000000000 ] - [ -0.0002819600000000, -0.0006747200000000, -0.0019212000000000 ] - [ 0.0001429200000000, 0.0000825100000000, -0.0026607500000000 ] - [ 0.0008786400000000, 0.0001814200000000, -0.0019540600000000 ] - [ 0.0003535300000000, 0.0002041100000000, -0.0015525400000000 ] - [ 0.0005964400000000, 0.0006702200000000, -0.0019540600000000 ] - [ 0.0004433400000000, 0.0005815400000000, -0.0019212000000000 ] - [ 0.0002012600000000, 0.0001162000000000, -0.0015195000000000 ] - [ 0.0007253000000000, 0.0000931800000000, -0.0019212000000000 ] - [ -0.0000054800000000, -0.0000031600000000, -0.0026245500000000 ] - [ -0.0021366600000000, 0.0033651800000000, 0.0015502000000000 ] - [ -0.0000064100000000, 0.0000037000000000, 0.0014467700000000 ] - [ -0.0077560900000000, 0.0044779800000000, 0.0120046800000000 ] - [ -0.0039826600000000, 0.0001678200000000, 0.0015502000000000 ] - [ -0.0041317600000000, 0.0002535100000000, 0.0015824600000000 ] - [ -0.0084048600000000, 0.0048525500000000, 0.0125780300000000 ] - [ -0.0001597600000000, 0.0000922400000000, 0.0014815500000000 ] - [ -0.0022854300000000, 0.0034514600000000, 0.0015824600000000 ] - [ 0.0000000000000000, -0.0089559600000000, 0.0120046800000000 ] - [ 0.0000000000000000, -0.0000074000000000, 0.0014467700000000 ] - [ 0.0018460000000000, -0.0035329900000000, 0.0015502000000000 ] - [ -0.0018460000000000, -0.0035329900000000, 0.0015502000000000 ] - [ -0.0018463300000000, -0.0037049700000000, 0.0015824600000000 ] - [ 0.0018463300000000, -0.0037049700000000, 0.0015824600000000 ] - [ 0.0000000000000000, -0.0001844700000000, 0.0014815500000000 ] - [ 0.0000000000000000, -0.0097051000000000, 0.0125780300000000 ] - [ 0.0021366600000000, 0.0033651800000000, 0.0015502000000000 ] - [ 0.0000064100000000, 0.0000037000000000, 0.0014467700000000 ] - [ 0.0039826600000000, 0.0001678200000000, 0.0015502000000000 ] - [ 0.0077560900000000, 0.0044779800000000, 0.0120046800000000 ] - [ 0.0084048600000000, 0.0048525500000000, 0.0125780300000000 ] - [ 0.0041317600000000, 0.0002535100000000, 0.0015824600000000 ] - [ 0.0001597600000000, 0.0000922400000000, 0.0014815500000000 ] - [ 0.0022854300000000, 0.0034514600000000, 0.0015824600000000 ] - [ 0.0008890500000000, 0.0014243000000000, -0.0033853400000000 ] - [ -0.0006206300000000, 0.0003583200000000, -0.0008662500000000 ] - [ 0.0007326300000000, -0.0004229800000000, -0.0009624400000000 ] - [ -0.0007889600000000, -0.0014820900000000, -0.0033853400000000 ] - [ -0.0009999400000000, -0.0013641500000000, -0.0033745200000000 ] - [ 0.0005350600000000, -0.0003089200000000, -0.0009622700000000 ] - [ -0.0008203100000000, 0.0004736100000000, -0.0008667100000000 ] - [ 0.0006814200000000, 0.0015480500000000, -0.0033745200000000 ] - [ 0.0000000000000000, 0.0008459600000000, -0.0009624400000000 ] - [ 0.0000000000000000, -0.0007166400000000, -0.0008662500000000 ] - [ 0.0016780100000000, 0.0000577900000000, -0.0033853400000000 ] - [ -0.0016780100000000, 0.0000577900000000, -0.0033853400000000 ] - [ -0.0016813600000000, -0.0001839000000000, -0.0033745200000000 ] - [ 0.0016813600000000, -0.0001839000000000, -0.0033745200000000 ] - [ 0.0000000000000000, -0.0009472200000000, -0.0008667100000000 ] - [ 0.0000000000000000, 0.0006178400000000, -0.0009622700000000 ] - [ -0.0008890500000000, 0.0014243000000000, -0.0033853400000000 ] - [ 0.0006206300000000, 0.0003583200000000, -0.0008662500000000 ] - [ 0.0007889600000000, -0.0014820900000000, -0.0033853400000000 ] - [ -0.0007326300000000, -0.0004229800000000, -0.0009624400000000 ] - [ -0.0005350600000000, -0.0003089200000000, -0.0009622700000000 ] - [ 0.0009999400000000, -0.0013641500000000, -0.0033745200000000 ] - [ 0.0008203100000000, 0.0004736100000000, -0.0008667100000000 ] - [ -0.0006814200000000, 0.0015480500000000, -0.0033745200000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0049468000000000, -0.0000136300000000, 0.0000327000000000 ] - [ 0.0024295400000000, 0.0000067900000000, 0.0000391200000000 ] - [ 0.0052746600000000, -0.0059236900000000, 0.0049930700000000 ] - [ 0.0052601600000000, 0.0058704500000000, -0.0048705600000000 ] - [ 0.0000666900000000, 0.0000647900000000, 0.0005471700000000 ] - [ 0.0000688200000000, -0.0000647000000000, -0.0006220500000000 ] - [ 0.0000432800000000, -0.0000005900000000, -0.0000368300000000 ] - [ -0.0000443400000000, 0.0000011600000000, -0.0000398300000000 ] - [ 0.0000666900000000, 0.0000647900000000, -0.0005471700000000 ] - [ 0.0000688200000000, -0.0000647000000000, 0.0006220500000000 ] - [ 0.0000432800000000, -0.0000005900000000, 0.0000368300000000 ] - [ -0.0000443400000000, 0.0000011600000000, 0.0000398300000000 ] - [ -0.0049468000000000, -0.0000136300000000, -0.0000327000000000 ] - [ 0.0024295400000000, 0.0000067900000000, -0.0000391200000000 ] - [ 0.0052746600000000, -0.0059236900000000, -0.0049930700000000 ] - [ 0.0052601600000000, 0.0058704500000000, 0.0048705600000000 ] - [ -0.0034122600000000, -0.0000067300000000, 0.0000151000000000 ] - [ 0.0015693800000000, -0.0000003600000000, -0.0000049900000000 ] - [ 0.0000417100000000, -0.0008801600000000, 0.0003283800000000 ] - [ 0.0000456300000000, 0.0008817200000000, -0.0003291500000000 ] - [ -0.0034122600000000, -0.0000067300000000, -0.0000151000000000 ] - [ 0.0015693800000000, -0.0000003600000000, 0.0000049900000000 ] - [ 0.0000417100000000, -0.0008801600000000, -0.0003283800000000 ] - [ 0.0000456300000000, 0.0008817200000000, 0.0003291500000000 ] - [ -0.0547568900000000, -0.0001541700000000, 0.0000000000000000 ] - [ 0.0055539400000000, -0.0000002700000000, 0.0000000000000000 ] - [ 0.0005550700000000, -0.0028790700000000, 0.0000000000000000 ] - [ 0.0005643800000000, 0.0028875300000000, 0.0000000000000000 ] - [ -0.0001277500000000, 0.0000000500000000, 0.0000000000000000 ] - [ 0.0001299900000000, 0.0000002000000000, 0.0000000000000000 ] - [ 0.0000016800000000, -0.0000740000000000, 0.0000000000000000 ] - [ 0.0000018200000000, 0.0000741400000000, 0.0000000000000000 ] - [ 0.0118144400000000, 0.0106802600000000, -0.0088504800000000 ] - [ 0.0117354900000000, -0.0105589900000000, 0.0089825500000000 ] - [ 0.0016673100000000, -0.0000031000000000, 0.0001180600000000 ] - [ -0.0066183400000000, 0.0000485100000000, 0.0001213200000000 ] - [ -0.0003114500000000, -0.0000018800000000, -0.0001201000000000 ] - [ 0.0002895400000000, 0.0000004300000000, -0.0001205500000000 ] - [ 0.0000000000000000, -0.0001820100000000, -0.0003065500000000 ] - [ 0.0000042400000000, 0.0001802200000000, 0.0000660800000000 ] - [ -0.0003114500000000, -0.0000018800000000, 0.0001201000000000 ] - [ 0.0002895400000000, 0.0000004300000000, 0.0001205500000000 ] - [ 0.0000000000000000, -0.0001820100000000, 0.0003065500000000 ] - [ 0.0000042400000000, 0.0001802200000000, -0.0000660800000000 ] - [ 0.0118144400000000, 0.0106802600000000, 0.0088504800000000 ] - [ 0.0117354900000000, -0.0105589900000000, -0.0089825500000000 ] - [ 0.0016673100000000, -0.0000031000000000, -0.0001180600000000 ] - [ -0.0066183400000000, 0.0000485100000000, -0.0001213200000000 ] - [ -0.0033037700000000, -0.0003459900000000, -0.0019941200000000 ] - [ 0.0025777200000000, 0.0013518700000000, 0.0035557300000000 ] - [ -0.0003557700000000, -0.0006571100000000, 0.0000395200000000 ] - [ 0.0002102100000000, 0.0009755300000000, -0.0006641900000000 ] - [ 0.0001995700000000, 0.0000283600000000, 0.0001329400000000 ] - [ -0.0000462800000000, -0.0000998300000000, -0.0000836800000000 ] - [ 0.0003210800000000, -0.0000075500000000, -0.0000524600000000 ] - [ -0.0000938500000000, -0.0000891700000000, 0.0001183200000000 ] - [ -0.0009923100000000, -0.0024638500000000, -0.0013410300000000 ] - [ -0.0009939800000000, 0.0022833200000000, 0.0013019000000000 ] - [ -0.0014964700000000, -0.0000861900000000, -0.0000176000000000 ] - [ 0.0049347700000000, -0.0001088300000000, 0.0000064200000000 ] - [ 0.0003054100000000, 0.0000897400000000, 0.0000185900000000 ] - [ -0.0002194700000000, 0.0000871700000000, 0.0000159100000000 ] - [ -0.0000002400000000, 0.0002823400000000, 0.0000304600000000 ] - [ -0.0000018200000000, -0.0001060800000000, 0.0000036700000000 ] - [ 0.0028195000000000, -0.0012302100000000, -0.0035229600000000 ] - [ -0.0031447900000000, 0.0004268500000000, 0.0019463900000000 ] - [ -0.0002013700000000, 0.0007496500000000, -0.0000746200000000 ] - [ 0.0003520800000000, -0.0009021400000000, 0.0006338700000000 ] - [ 0.0000455700000000, -0.0001152700000000, -0.0000995400000000 ] - [ -0.0001999800000000, 0.0000114000000000, 0.0001168500000000 ] - [ -0.0002454200000000, 0.0000024700000000, -0.0000873700000000 ] - [ 0.0001647100000000, -0.0000797200000000, 0.0000880600000000 ] - [ 0.0001995700000000, 0.0000283600000000, -0.0001329400000000 ] - [ -0.0000462800000000, -0.0000998300000000, 0.0000836800000000 ] - [ 0.0003210800000000, -0.0000075500000000, 0.0000524600000000 ] - [ -0.0000938500000000, -0.0000891700000000, -0.0001183200000000 ] - [ -0.0033037700000000, -0.0003459900000000, 0.0019941200000000 ] - [ 0.0025777200000000, 0.0013518700000000, -0.0035557300000000 ] - [ -0.0003557700000000, -0.0006571100000000, -0.0000395200000000 ] - [ 0.0002102100000000, 0.0009755300000000, 0.0006641900000000 ] - [ 0.0003054100000000, 0.0000897400000000, -0.0000185900000000 ] - [ -0.0002194700000000, 0.0000871700000000, -0.0000159100000000 ] - [ -0.0000002400000000, 0.0002823400000000, -0.0000304600000000 ] - [ -0.0000018200000000, -0.0001060800000000, -0.0000036700000000 ] - [ -0.0009923100000000, -0.0024638500000000, 0.0013410300000000 ] - [ -0.0009939800000000, 0.0022833200000000, -0.0013019000000000 ] - [ -0.0014964700000000, -0.0000861900000000, 0.0000176000000000 ] - [ 0.0049347700000000, -0.0001088300000000, -0.0000064200000000 ] - [ 0.0000455700000000, -0.0001152700000000, 0.0000995400000000 ] - [ -0.0001999800000000, 0.0000114000000000, -0.0001168500000000 ] - [ -0.0002454200000000, 0.0000024700000000, 0.0000873700000000 ] - [ 0.0001647100000000, -0.0000797200000000, -0.0000880600000000 ] - [ 0.0028195000000000, -0.0012302100000000, 0.0035229600000000 ] - [ -0.0031447900000000, 0.0004268500000000, -0.0019463900000000 ] - [ -0.0002013700000000, 0.0007496500000000, 0.0000746200000000 ] - [ 0.0003520800000000, -0.0009021400000000, -0.0006338700000000 ] - [ 0.0002475400000000, -0.0000966200000000, 0.0000000000000000 ] - [ -0.0000559900000000, -0.0000093500000000, 0.0000000000000000 ] - [ 0.0000958700000000, -0.0000118800000000, 0.0000000000000000 ] - [ 0.0000991300000000, -0.0000955300000000, 0.0000000000000000 ] - [ 0.0013816000000000, -0.0040037500000000, 0.0000000000000000 ] - [ -0.0038611400000000, 0.0029394200000000, 0.0000000000000000 ] - [ -0.0019947900000000, 0.0012093600000000, 0.0000000000000000 ] - [ 0.0052506600000000, -0.0037661300000000, 0.0000000000000000 ] - [ 0.0000739200000000, 0.0001154200000000, 0.0000000000000000 ] - [ -0.0000721100000000, 0.0001143900000000, 0.0000000000000000 ] - [ 0.0000069600000000, 0.0002433700000000, 0.0000000000000000 ] - [ 0.0000056200000000, -0.0000129700000000, 0.0000000000000000 ] - [ -0.0032457900000000, -0.0033822000000000, 0.0000000000000000 ] - [ -0.0035569200000000, 0.0031494600000000, 0.0000000000000000 ] - [ 0.0000953100000000, -0.0001131100000000, 0.0000000000000000 ] - [ 0.0012414200000000, -0.0001213800000000, 0.0000000000000000 ] - [ 0.0000457700000000, -0.0000184400000000, 0.0000000000000000 ] - [ -0.0002561400000000, -0.0001062600000000, 0.0000000000000000 ] - [ -0.0001003800000000, -0.0000196100000000, 0.0000000000000000 ] - [ -0.0001056600000000, -0.0001029600000000, 0.0000000000000000 ] - [ -0.0036718100000000, -0.0028431000000000, 0.0000000000000000 ] - [ 0.0014987000000000, 0.0041705800000000, 0.0000000000000000 ] - [ -0.0017912400000000, -0.0010866600000000, 0.0000000000000000 ] - [ 0.0055217300000000, 0.0038030200000000, 0.0000000000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0072342800000000, -0.0005500700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009762600000000 ] - [ 0.0062650700000000, -0.0036171400000000, -0.0005500700000000 ] - [ -0.0062650700000000, -0.0036171400000000, -0.0005500700000000 ] - [ 0.0004508700000000, 0.0002603100000000, 0.0012384500000000 ] - [ -0.0004508700000000, 0.0002603100000000, 0.0012384500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005688600000000 ] - [ 0.0000000000000000, -0.0005206200000000, 0.0012384500000000 ] - [ -0.0004487800000000, -0.0002591000000000, 0.0013136400000000 ] - [ 0.0004487800000000, -0.0002591000000000, 0.0013136400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006434100000000 ] - [ 0.0000000000000000, 0.0005182100000000, 0.0013136400000000 ] - [ 0.0000000000000000, -0.0072098500000000, -0.0005959400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010413500000000 ] - [ -0.0062439200000000, 0.0036049300000000, -0.0005959400000000 ] - [ 0.0062439200000000, 0.0036049300000000, -0.0005959400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0112107600000000 ] - [ 0.0000000000000000, 0.0002205800000000, 0.0011538400000000 ] - [ -0.0001910300000000, -0.0001102900000000, 0.0011538400000000 ] - [ 0.0001910300000000, -0.0001102900000000, 0.0011538400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0113291700000000 ] - [ 0.0000000000000000, -0.0002196700000000, 0.0011511300000000 ] - [ 0.0001902400000000, 0.0001098300000000, 0.0011511300000000 ] - [ -0.0001902400000000, 0.0001098300000000, 0.0011511300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0399721900000000 ] - [ 0.0000000000000000, 0.0000024200000000, -0.0026062200000000 ] - [ -0.0000021000000000, -0.0000012100000000, -0.0026062200000000 ] - [ 0.0000021000000000, -0.0000012100000000, -0.0026062200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017295000000000 ] - [ 0.0000000000000000, 0.0000004900000000, 0.0009610300000000 ] - [ -0.0000004200000000, -0.0000002400000000, 0.0009610300000000 ] - [ 0.0000004200000000, -0.0000002400000000, 0.0009610300000000 ] - [ -0.0096832100000000, -0.0055906100000000, -0.0083565200000000 ] - [ 0.0096832100000000, -0.0055906100000000, -0.0083565200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027824400000000 ] - [ 0.0000000000000000, 0.0111812100000000, -0.0083565200000000 ] - [ 0.0000000000000000, -0.0006833600000000, 0.0020750900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013445100000000 ] - [ -0.0005918000000000, 0.0003416800000000, 0.0020750900000000 ] - [ 0.0005918000000000, 0.0003416800000000, 0.0020750900000000 ] - [ 0.0000000000000000, 0.0006879200000000, 0.0023163300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015836900000000 ] - [ 0.0005957600000000, -0.0003439600000000, 0.0023163300000000 ] - [ -0.0005957600000000, -0.0003439600000000, 0.0023163300000000 ] - [ 0.0096969300000000, 0.0055985200000000, -0.0086780500000000 ] - [ -0.0096969300000000, 0.0055985200000000, -0.0086780500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030294000000000 ] - [ 0.0000000000000000, -0.0111970500000000, -0.0086780500000000 ] - [ -0.0024455000000000, -0.0000082600000000, 0.0010778200000000 ] - [ 0.0048464100000000, -0.0027980800000000, 0.0024530600000000 ] - [ 0.0001945400000000, -0.0001123200000000, 0.0006934200000000 ] - [ -0.0012156000000000, 0.0021220000000000, 0.0010778200000000 ] - [ 0.0000310800000000, -0.0002199900000000, -0.0007283500000000 ] - [ -0.0000743900000000, 0.0000429500000000, -0.0006163200000000 ] - [ -0.0008419600000000, 0.0004861000000000, -0.0019343100000000 ] - [ 0.0002060500000000, 0.0000830700000000, -0.0007283500000000 ] - [ -0.0012299000000000, -0.0021137300000000, 0.0010778200000000 ] - [ 0.0012299000000000, -0.0021137300000000, 0.0010778200000000 ] - [ 0.0000000000000000, 0.0002246400000000, 0.0006934200000000 ] - [ 0.0000000000000000, 0.0055961500000000, 0.0024530600000000 ] - [ 0.0000000000000000, -0.0009722100000000, -0.0019343100000000 ] - [ 0.0000000000000000, -0.0000859000000000, -0.0006163200000000 ] - [ -0.0001749700000000, 0.0001369100000000, -0.0007283500000000 ] - [ 0.0001749700000000, 0.0001369100000000, -0.0007283500000000 ] - [ -0.0048464100000000, -0.0027980800000000, 0.0024530600000000 ] - [ 0.0024455000000000, -0.0000082600000000, 0.0010778200000000 ] - [ -0.0001945400000000, -0.0001123200000000, 0.0006934200000000 ] - [ 0.0012156000000000, 0.0021220000000000, 0.0010778200000000 ] - [ -0.0000310800000000, -0.0002199900000000, -0.0007283500000000 ] - [ 0.0000743900000000, 0.0000429500000000, -0.0006163200000000 ] - [ -0.0002060500000000, 0.0000830700000000, -0.0007283500000000 ] - [ 0.0008419600000000, 0.0004861000000000, -0.0019343100000000 ] - [ 0.0001261800000000, 0.0001284800000000, -0.0007640800000000 ] - [ 0.0002300600000000, -0.0001328300000000, -0.0006516100000000 ] - [ 0.0009921300000000, -0.0005728100000000, -0.0019632000000000 ] - [ -0.0000481700000000, -0.0001735200000000, -0.0007640800000000 ] - [ 0.0022840600000000, 0.0000962700000000, 0.0011041800000000 ] - [ -0.0050997200000000, 0.0029443200000000, 0.0022367900000000 ] - [ -0.0003501100000000, 0.0002021400000000, 0.0007252000000000 ] - [ 0.0010586600000000, -0.0020261900000000, 0.0011041800000000 ] - [ 0.0000000000000000, 0.0011456100000000, -0.0019632000000000 ] - [ 0.0000000000000000, 0.0002656600000000, -0.0006516100000000 ] - [ 0.0001743600000000, 0.0000450400000000, -0.0007640800000000 ] - [ -0.0001743600000000, 0.0000450400000000, -0.0007640800000000 ] - [ 0.0012254000000000, 0.0019299200000000, 0.0011041800000000 ] - [ -0.0012254000000000, 0.0019299200000000, 0.0011041800000000 ] - [ 0.0000000000000000, -0.0004042800000000, 0.0007252000000000 ] - [ 0.0000000000000000, -0.0058886500000000, 0.0022367900000000 ] - [ -0.0001261800000000, 0.0001284800000000, -0.0007640800000000 ] - [ -0.0002300600000000, -0.0001328300000000, -0.0006516100000000 ] - [ 0.0000481700000000, -0.0001735200000000, -0.0007640800000000 ] - [ -0.0009921300000000, -0.0005728100000000, -0.0019632000000000 ] - [ 0.0050997200000000, 0.0029443200000000, 0.0022367900000000 ] - [ -0.0022840600000000, 0.0000962700000000, 0.0011041800000000 ] - [ 0.0003501100000000, 0.0002021400000000, 0.0007252000000000 ] - [ -0.0010586600000000, -0.0020261900000000, 0.0011041800000000 ] - [ 0.0000992100000000, -0.0000580300000000, -0.0013999400000000 ] - [ 0.0000999300000000, -0.0000576900000000, -0.0009087100000000 ] - [ 0.0000995100000000, -0.0000574500000000, -0.0009330000000000 ] - [ 0.0000998600000000, -0.0000569100000000, -0.0013999400000000 ] - [ -0.0000833400000000, 0.0000652200000000, 0.0075683000000000 ] - [ -0.0001070400000000, 0.0000618000000000, 0.0021267400000000 ] - [ -0.0000989100000000, 0.0000571100000000, 0.0020973000000000 ] - [ -0.0000981500000000, 0.0000395600000000, 0.0075683000000000 ] - [ 0.0000000000000000, 0.0001149000000000, -0.0009330000000000 ] - [ 0.0000000000000000, 0.0001153800000000, -0.0009087100000000 ] - [ -0.0000006500000000, 0.0001149400000000, -0.0013999400000000 ] - [ 0.0000006500000000, 0.0001149400000000, -0.0013999400000000 ] - [ 0.0000148100000000, -0.0001047800000000, 0.0075683000000000 ] - [ -0.0000148100000000, -0.0001047800000000, 0.0075683000000000 ] - [ 0.0000000000000000, -0.0001142100000000, 0.0020973000000000 ] - [ 0.0000000000000000, -0.0001236000000000, 0.0021267400000000 ] - [ -0.0000992100000000, -0.0000580300000000, -0.0013999400000000 ] - [ -0.0000999300000000, -0.0000576900000000, -0.0009087100000000 ] - [ -0.0000998600000000, -0.0000569100000000, -0.0013999400000000 ] - [ -0.0000995100000000, -0.0000574500000000, -0.0009330000000000 ] - [ 0.0001070400000000, 0.0000618000000000, 0.0021267400000000 ] - [ 0.0000833400000000, 0.0000652200000000, 0.0075683000000000 ] - [ 0.0000989100000000, 0.0000571100000000, 0.0020973000000000 ] - [ 0.0000981500000000, 0.0000395600000000, 0.0075683000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0041576300000000, -0.0031498300000000, -0.0044246500000000 ] - [ 0.0041504100000000, 0.0031517100000000, 0.0045186600000000 ] - [ -0.0013030400000000, 0.0000066900000000, 0.0000370200000000 ] - [ 0.0012841400000000, -0.0000035800000000, 0.0000410000000000 ] - [ -0.0006115000000000, -0.0000000300000000, -0.0000372600000000 ] - [ 0.0005835900000000, 0.0000000200000000, -0.0000365800000000 ] - [ -0.0000049200000000, -0.0003401200000000, -0.0000512100000000 ] - [ -0.0000049000000000, 0.0003403100000000, -0.0000223000000000 ] - [ -0.0029788200000000, -0.0000000400000000, 0.0000446500000000 ] - [ 0.0017754300000000, -0.0000018800000000, 0.0000350000000000 ] - [ 0.0000285800000000, -0.0010081200000000, -0.0002165500000000 ] - [ 0.0000258500000000, 0.0010106200000000, 0.0002897600000000 ] - [ 0.0204823800000000, -0.0184950000000000, 0.0048127100000000 ] - [ 0.0207161900000000, 0.0187312200000000, -0.0049383900000000 ] - [ -0.0116382200000000, 0.0000294600000000, -0.0000306300000000 ] - [ 0.0028414300000000, -0.0000068200000000, -0.0000397100000000 ] - [ 0.0069249300000000, 0.0048464300000000, 0.0102283600000000 ] - [ 0.0069430200000000, -0.0048726800000000, -0.0102818900000000 ] - [ 0.0012032100000000, 0.0000031200000000, -0.0000100200000000 ] - [ -0.0014826200000000, -0.0000064800000000, 0.0000002900000000 ] - [ 0.0003628300000000, 0.0005537300000000, -0.0013984900000000 ] - [ 0.0003588400000000, -0.0005523800000000, 0.0014040200000000 ] - [ 0.0006871300000000, 0.0000005000000000, 0.0000011900000000 ] - [ -0.0005972500000000, 0.0000000400000000, 0.0000020200000000 ] - [ 0.0117293100000000, 0.0105660000000000, -0.0096363900000000 ] - [ 0.0118252900000000, -0.0106735500000000, 0.0097422700000000 ] - [ 0.0016693500000000, 0.0000048000000000, 0.0000060900000000 ] - [ -0.0066164600000000, -0.0000210700000000, -0.0000079500000000 ] - [ 0.0000001900000000, 0.0001812000000000, 0.0005935000000000 ] - [ -0.0000002700000000, -0.0001814500000000, -0.0005923600000000 ] - [ 0.0002885300000000, 0.0000004000000000, -0.0000009800000000 ] - [ -0.0003140500000000, 0.0000000400000000, 0.0000007200000000 ] - [ -0.3832296400000000, 0.0032320600000000, 0.0027617600000000 ] - [ 0.0094918200000000, 0.0000028000000000, 0.0001307800000000 ] - [ -0.0010017600000000, -0.0060582600000000, 0.0019101500000000 ] - [ -0.0010066000000000, 0.0060612900000000, -0.0016600200000000 ] - [ 0.0001774900000000, -0.0015272600000000, 0.0014378900000000 ] - [ 0.0001702300000000, 0.0015255900000000, -0.0016809900000000 ] - [ -0.0024700800000000, 0.0000026100000000, -0.0001189800000000 ] - [ 0.0023195600000000, -0.0000014000000000, -0.0001197600000000 ] - [ -0.0000340700000000, -0.0004057600000000, 0.0001204900000000 ] - [ -0.0000356100000000, 0.0004035300000000, 0.0001203500000000 ] - [ -0.0007358300000000, -0.0000001300000000, 0.0001209500000000 ] - [ 0.0007974900000000, -0.0000008800000000, 0.0001227100000000 ] - [ -0.0491978900000000, -0.0000528900000000, -0.0002371000000000 ] - [ 0.0059592000000000, 0.0000026400000000, -0.0001032800000000 ] - [ -0.0002901500000000, -0.0036079500000000, -0.0007780900000000 ] - [ -0.0002858900000000, 0.0036055900000000, 0.0005512800000000 ] - [ 0.0024126100000000, 0.0039276600000000, -0.0048500800000000 ] - [ -0.0021856100000000, 0.0000289300000000, 0.0009138200000000 ] - [ 0.0003198200000000, 0.0011015600000000, 0.0001903900000000 ] - [ -0.0005047600000000, -0.0010379400000000, -0.0001958500000000 ] - [ -0.0000928800000000, 0.0001281900000000, 0.0000610200000000 ] - [ 0.0002433700000000, -0.0002013400000000, -0.0000019700000000 ] - [ 0.0004437200000000, -0.0001984200000000, 0.0002513100000000 ] - [ -0.0003799100000000, 0.0001475300000000, -0.0002721600000000 ] - [ 0.0092072000000000, -0.0000784900000000, -0.0000161200000000 ] - [ -0.0023011400000000, -0.0000915100000000, -0.0000221600000000 ] - [ 0.0000507200000000, 0.0015507600000000, -0.0007501700000000 ] - [ 0.0000457300000000, -0.0017204800000000, 0.0007084400000000 ] - [ -0.0000043100000000, 0.0002598300000000, 0.0002691000000000 ] - [ -0.0000036800000000, -0.0000846700000000, -0.0002375800000000 ] - [ 0.0001278500000000, 0.0000871500000000, 0.0000158900000000 ] - [ -0.0001260100000000, 0.0000874600000000, 0.0000148900000000 ] - [ 0.0025467500000000, -0.0038407400000000, 0.0048256000000000 ] - [ -0.0020292900000000, 0.0000544400000000, -0.0009613400000000 ] - [ -0.0003489800000000, 0.0011263600000000, 0.0001563000000000 ] - [ 0.0004749200000000, -0.0010099600000000, -0.0002256800000000 ] - [ 0.0000908000000000, 0.0001153600000000, 0.0000342500000000 ] - [ -0.0002451600000000, -0.0002146900000000, -0.0000276700000000 ] - [ 0.0002917000000000, 0.0001117400000000, -0.0002191600000000 ] - [ -0.0005334600000000, -0.0002342000000000, 0.0003034500000000 ] - [ -0.0004083100000000, 0.0004772300000000, -0.0002549500000000 ] - [ 0.0004419300000000, -0.0006758800000000, 0.0004770900000000 ] - [ 0.0016421900000000, -0.0009965900000000, -0.0019537200000000 ] - [ -0.0020661500000000, 0.0009808300000000, 0.0021108000000000 ] - [ 0.1279739700000000, -0.0580820500000000, -0.0613644200000000 ] - [ -0.0065574600000000, -0.0000632100000000, 0.0008981500000000 ] - [ 0.0004935000000000, 0.0019760700000000, -0.0001790500000000 ] - [ -0.0002519400000000, -0.0022011800000000, 0.0002955300000000 ] - [ -0.0004088700000000, 0.0012910400000000, -0.0024467500000000 ] - [ -0.0004054000000000, -0.0011144700000000, 0.0024158300000000 ] - [ 0.0004183100000000, 0.0000846900000000, -0.0000150400000000 ] - [ -0.0003684600000000, 0.0000877500000000, -0.0000182400000000 ] - [ 0.0280368700000000, -0.0005035600000000, 0.0002132700000000 ] - [ -0.0040440400000000, -0.0000890200000000, 0.0000174700000000 ] - [ -0.0013817200000000, 0.0050149700000000, -0.0010528300000000 ] - [ -0.0013809600000000, -0.0051820300000000, 0.0010953300000000 ] - [ 0.0002834700000000, 0.0005898700000000, -0.0005107500000000 ] - [ -0.0005580100000000, -0.0005637800000000, 0.0002290700000000 ] - [ 0.0014921300000000, 0.0009062600000000, 0.0019206800000000 ] - [ -0.0022209200000000, -0.0010688900000000, -0.0021441400000000 ] - [ 0.1231813700000000, 0.0545751900000000, 0.0576325000000000 ] - [ -0.0064265300000000, 0.0001622400000000, -0.0008567300000000 ] - [ -0.0000955700000000, 0.0022681200000000, -0.0002655000000000 ] - [ 0.0006589700000000, -0.0018899400000000, 0.0002141100000000 ] - [ 0.0005118800000000, 0.0000078600000000, -0.0003994300000000 ] - [ -0.0002704700000000, -0.0001797300000000, 0.0004345200000000 ] - [ 0.0002656900000000, 0.0001661300000000, 0.0002979400000000 ] - [ -0.0000292200000000, -0.0003245300000000, -0.0003607800000000 ] - [ 0.0347735500000000, -0.0061043500000000, 0.0042846000000000 ] - [ -0.0053616000000000, 0.0005221400000000, -0.0011407600000000 ] - [ 0.0003840100000000, 0.0018122300000000, -0.0003298400000000 ] - [ -0.0001994200000000, -0.0016944900000000, 0.0005825400000000 ] - [ -0.0000156100000000, 0.0004063000000000, -0.0001357000000000 ] - [ -0.0000140900000000, -0.0001766700000000, 0.0001359800000000 ] - [ 0.0005252200000000, 0.0001138800000000, -0.0000015700000000 ] - [ -0.0005919000000000, 0.0001166600000000, -0.0000022800000000 ] - [ 0.0242236900000000, -0.0000384700000000, -0.0000824500000000 ] - [ -0.0031426200000000, -0.0001137000000000, -0.0000045400000000 ] - [ -0.0004655400000000, 0.0042027500000000, 0.0007944000000000 ] - [ -0.0004632800000000, -0.0044410200000000, -0.0008111500000000 ] - [ -0.0004719000000000, 0.0000654500000000, -0.0004329800000000 ] - [ 0.0003142000000000, -0.0001216800000000, 0.0003974700000000 ] - [ 0.0000657500000000, -0.0002819700000000, -0.0002978900000000 ] - [ -0.0002312900000000, 0.0002084200000000, 0.0003572100000000 ] - [ 0.0361080400000000, 0.0068526900000000, -0.0031733300000000 ] - [ -0.0051522700000000, -0.0004109900000000, 0.0011179500000000 ] - [ 0.0000008300000000, 0.0018197600000000, -0.0005854700000000 ] - [ 0.0005735200000000, -0.0016996600000000, 0.0003232900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0064995800000000, 0.0037525300000000, 0.0036462200000000 ] - [ 0.0064995800000000, 0.0037525300000000, 0.0036462200000000 ] - [ 0.0000000000000000, -0.0075050700000000, 0.0036462200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004029700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028333500000000 ] - [ 0.0000000000000000, 0.0000626900000000, 0.0014775600000000 ] - [ -0.0000542900000000, -0.0000313400000000, 0.0014775600000000 ] - [ 0.0000542900000000, -0.0000313400000000, 0.0014775600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069212600000000 ] - [ 0.0000000000000000, -0.0003449400000000, 0.0009155000000000 ] - [ 0.0002987200000000, 0.0001724700000000, 0.0009155000000000 ] - [ -0.0002987200000000, 0.0001724700000000, 0.0009155000000000 ] - [ 0.0072171900000000, -0.0041668400000000, -0.0120860200000000 ] - [ -0.0072171900000000, -0.0041668400000000, -0.0120860200000000 ] - [ 0.0000000000000000, 0.0083336900000000, -0.0120860200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026342200000000 ] - [ 0.0077647300000000, 0.0044829700000000, 0.0069668400000000 ] - [ -0.0077647300000000, 0.0044829700000000, 0.0069668400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007163600000000 ] - [ 0.0000000000000000, -0.0089659400000000, 0.0069668400000000 ] - [ -0.0018007400000000, -0.0010396600000000, 0.0042704500000000 ] - [ 0.0018007400000000, -0.0010396600000000, 0.0042704500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026461100000000 ] - [ 0.0000000000000000, 0.0020793100000000, 0.0042704500000000 ] - [ -0.0089319100000000, -0.0051568400000000, -0.0085379400000000 ] - [ 0.0089319100000000, -0.0051568400000000, -0.0085379400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029082300000000 ] - [ 0.0000000000000000, 0.0103136800000000, -0.0085379400000000 ] - [ 0.0001845500000000, 0.0001065500000000, 0.0021962900000000 ] - [ -0.0001845500000000, 0.0001065500000000, 0.0021962900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014623500000000 ] - [ 0.0000000000000000, -0.0002131000000000, 0.0021962900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3537616000000000 ] - [ 0.0000000000000000, -0.0020618600000000, -0.0084723600000000 ] - [ 0.0017856300000000, 0.0010309300000000, -0.0084723600000000 ] - [ -0.0017856300000000, 0.0010309300000000, -0.0084723600000000 ] - [ 0.0015559600000000, -0.0008983400000000, 0.0034683700000000 ] - [ -0.0015559600000000, -0.0008983400000000, 0.0034683700000000 ] - [ 0.0000000000000000, 0.0017966700000000, 0.0034683700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028667400000000 ] - [ -0.0000024200000000, 0.0000014000000000, 0.0038496200000000 ] - [ 0.0000024200000000, 0.0000014000000000, 0.0038496200000000 ] - [ 0.0000000000000000, -0.0000027900000000, 0.0038496200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033111200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0996655100000000 ] - [ 0.0000000000000000, -0.0007658200000000, -0.0023301600000000 ] - [ 0.0006632200000000, 0.0003829100000000, -0.0023301600000000 ] - [ -0.0006632200000000, 0.0003829100000000, -0.0023301600000000 ] - [ -0.0048044800000000, 0.0027738700000000, -0.0076580400000000 ] - [ 0.0010137100000000, 0.0007459300000000, 0.0004447100000000 ] - [ -0.0001391400000000, -0.0012508600000000, 0.0004447100000000 ] - [ -0.0000742600000000, 0.0000428700000000, 0.0002350400000000 ] - [ -0.0000814600000000, 0.0000470300000000, -0.0014478900000000 ] - [ -0.0004285000000000, 0.0000606900000000, -0.0019616600000000 ] - [ -0.0002668100000000, 0.0003407400000000, -0.0019616600000000 ] - [ -0.0005021600000000, 0.0002899200000000, -0.0017610800000000 ] - [ 0.0000000000000000, -0.0055477400000000, -0.0076580400000000 ] - [ 0.0000000000000000, -0.0000857400000000, 0.0002350400000000 ] - [ -0.0011528500000000, 0.0005049300000000, 0.0004447100000000 ] - [ 0.0011528500000000, 0.0005049300000000, 0.0004447100000000 ] - [ 0.0001616900000000, -0.0004014400000000, -0.0019616600000000 ] - [ -0.0001616900000000, -0.0004014400000000, -0.0019616600000000 ] - [ 0.0000000000000000, -0.0000940600000000, -0.0014478900000000 ] - [ 0.0000000000000000, -0.0005798500000000, -0.0017610800000000 ] - [ 0.0048044800000000, 0.0027738700000000, -0.0076580400000000 ] - [ -0.0010137100000000, 0.0007459300000000, 0.0004447100000000 ] - [ 0.0000742600000000, 0.0000428700000000, 0.0002350400000000 ] - [ 0.0001391400000000, -0.0012508600000000, 0.0004447100000000 ] - [ 0.0004285000000000, 0.0000606900000000, -0.0019616600000000 ] - [ 0.0000814600000000, 0.0000470300000000, -0.0014478900000000 ] - [ 0.0002668100000000, 0.0003407400000000, -0.0019616600000000 ] - [ 0.0005021600000000, 0.0002899200000000, -0.0017610800000000 ] - [ -0.0005362800000000, 0.0003096200000000, -0.0004314200000000 ] - [ 0.0013085300000000, 0.0005609100000000, -0.0023699700000000 ] - [ 0.0001685000000000, -0.0014136700000000, -0.0023699700000000 ] - [ 0.0008836200000000, -0.0005101600000000, -0.0016726200000000 ] - [ -0.0555505000000000, 0.0320721000000000, 0.0609303900000000 ] - [ -0.0030187900000000, 0.0004323000000000, 0.0033165400000000 ] - [ -0.0018837800000000, 0.0023982000000000, 0.0033165400000000 ] - [ 0.0001070600000000, -0.0000618100000000, 0.0017030500000000 ] - [ -0.0011400300000000, 0.0008527600000000, -0.0023699700000000 ] - [ 0.0011400300000000, 0.0008527600000000, -0.0023699700000000 ] - [ 0.0000000000000000, -0.0006192400000000, -0.0004314200000000 ] - [ 0.0000000000000000, 0.0010203200000000, -0.0016726200000000 ] - [ 0.0000000000000000, -0.0641442000000000, 0.0609303900000000 ] - [ 0.0000000000000000, 0.0001236300000000, 0.0017030500000000 ] - [ 0.0011350100000000, -0.0028305000000000, 0.0033165400000000 ] - [ -0.0011350100000000, -0.0028305000000000, 0.0033165400000000 ] - [ -0.0013085300000000, 0.0005609100000000, -0.0023699700000000 ] - [ 0.0005362800000000, 0.0003096200000000, -0.0004314200000000 ] - [ -0.0001685000000000, -0.0014136700000000, -0.0023699700000000 ] - [ -0.0008836200000000, -0.0005101600000000, -0.0016726200000000 ] - [ 0.0555505000000000, 0.0320721000000000, 0.0609303900000000 ] - [ 0.0030187900000000, 0.0004323000000000, 0.0033165400000000 ] - [ -0.0001070600000000, -0.0000618100000000, 0.0017030500000000 ] - [ 0.0018837800000000, 0.0023982000000000, 0.0033165400000000 ] - [ -0.0002844900000000, 0.0001642500000000, -0.0026049900000000 ] - [ 0.0003121300000000, 0.0000699700000000, -0.0017938700000000 ] - [ 0.0000954700000000, -0.0003053000000000, -0.0017938700000000 ] - [ 0.0001249100000000, -0.0000721200000000, -0.0019376800000000 ] - [ -0.0075826300000000, 0.0043778300000000, 0.0340247800000000 ] - [ -0.0020137100000000, 0.0004472200000000, 0.0036196500000000 ] - [ -0.0013941600000000, 0.0015203100000000, 0.0036196500000000 ] - [ 0.0001102500000000, -0.0000636500000000, 0.0029843100000000 ] - [ -0.0002166600000000, 0.0002353300000000, -0.0017938700000000 ] - [ 0.0002166600000000, 0.0002353300000000, -0.0017938700000000 ] - [ 0.0000000000000000, -0.0003285000000000, -0.0026049900000000 ] - [ 0.0000000000000000, 0.0001442300000000, -0.0019376800000000 ] - [ 0.0000000000000000, -0.0087556700000000, 0.0340247800000000 ] - [ 0.0000000000000000, 0.0001273000000000, 0.0029843100000000 ] - [ 0.0006195500000000, -0.0019675300000000, 0.0036196500000000 ] - [ -0.0006195500000000, -0.0019675300000000, 0.0036196500000000 ] - [ -0.0003121300000000, 0.0000699700000000, -0.0017938700000000 ] - [ 0.0002844900000000, 0.0001642500000000, -0.0026049900000000 ] - [ -0.0000954700000000, -0.0003053000000000, -0.0017938700000000 ] - [ -0.0001249100000000, -0.0000721200000000, -0.0019376800000000 ] - [ 0.0075826300000000, 0.0043778300000000, 0.0340247800000000 ] - [ 0.0020137100000000, 0.0004472200000000, 0.0036196500000000 ] - [ -0.0001102500000000, -0.0000636500000000, 0.0029843100000000 ] - [ 0.0013941600000000, 0.0015203100000000, 0.0036196500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0064720800000000, -0.0037366600000000, -0.0035556100000000 ] - [ -0.0064720800000000, -0.0037366600000000, -0.0035556100000000 ] - [ 0.0000000000000000, 0.0074733200000000, -0.0035556100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004735500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029045600000000 ] - [ 0.0000000000000000, -0.0000616200000000, -0.0015530000000000 ] - [ 0.0000533600000000, 0.0000308100000000, -0.0015530000000000 ] - [ -0.0000533600000000, 0.0000308100000000, -0.0015530000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068894300000000 ] - [ 0.0000000000000000, 0.0003429700000000, -0.0008360800000000 ] - [ -0.0002970200000000, -0.0001714900000000, -0.0008360800000000 ] - [ 0.0002970200000000, -0.0001714900000000, -0.0008360800000000 ] - [ -0.0071700100000000, 0.0041396000000000, 0.0120389600000000 ] - [ 0.0071700100000000, 0.0041396000000000, 0.0120389600000000 ] - [ 0.0000000000000000, -0.0082792100000000, 0.0120389600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025564900000000 ] - [ -0.0077875500000000, -0.0044961400000000, -0.0069474200000000 ] - [ 0.0077875500000000, -0.0044961400000000, -0.0069474200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007287900000000 ] - [ 0.0000000000000000, 0.0089922800000000, -0.0069474200000000 ] - [ 0.0017923600000000, 0.0010348200000000, -0.0042654400000000 ] - [ -0.0017923600000000, 0.0010348200000000, -0.0042654400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026533600000000 ] - [ 0.0000000000000000, -0.0020696400000000, -0.0042654400000000 ] - [ 0.0088979700000000, 0.0051372500000000, 0.0084959700000000 ] - [ -0.0088979700000000, 0.0051372500000000, 0.0084959700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029023800000000 ] - [ 0.0000000000000000, -0.0102744900000000, 0.0084959700000000 ] - [ -0.0001867500000000, -0.0001078200000000, -0.0021947500000000 ] - [ 0.0001867500000000, -0.0001078200000000, -0.0021947500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014616500000000 ] - [ 0.0000000000000000, 0.0002156400000000, -0.0021947500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3491839500000000 ] - [ 0.0000000000000000, 0.0020602600000000, 0.0086957800000000 ] - [ -0.0017842400000000, -0.0010301300000000, 0.0086957800000000 ] - [ 0.0017842400000000, -0.0010301300000000, 0.0086957800000000 ] - [ -0.0015627900000000, 0.0009022800000000, -0.0037074600000000 ] - [ 0.0015627900000000, 0.0009022800000000, -0.0037074600000000 ] - [ 0.0000000000000000, -0.0018045500000000, -0.0037074600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030992800000000 ] - [ -0.0000022800000000, 0.0000013200000000, -0.0036106200000000 ] - [ 0.0000022800000000, 0.0000013200000000, -0.0036106200000000 ] - [ 0.0000000000000000, -0.0000026300000000, -0.0036106200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030649600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0979485100000000 ] - [ 0.0000000000000000, 0.0007696300000000, 0.0020835700000000 ] - [ -0.0006665200000000, -0.0003848100000000, 0.0020835700000000 ] - [ 0.0006665200000000, -0.0003848100000000, 0.0020835700000000 ] - [ 0.0046315500000000, -0.0026740300000000, 0.0075972900000000 ] - [ -0.0011622600000000, -0.0006582400000000, -0.0004724200000000 ] - [ -0.0000110700000000, 0.0013356700000000, -0.0004724200000000 ] - [ -0.0000796500000000, 0.0000459900000000, -0.0002671100000000 ] - [ 0.0002352600000000, -0.0001358300000000, 0.0014831300000000 ] - [ 0.0005798100000000, -0.0001502000000000, 0.0019939900000000 ] - [ 0.0004199800000000, -0.0004270300000000, 0.0019939900000000 ] - [ 0.0006528700000000, -0.0003769300000000, 0.0017912100000000 ] - [ 0.0000000000000000, 0.0053480500000000, 0.0075972900000000 ] - [ 0.0000000000000000, -0.0000919700000000, -0.0002671100000000 ] - [ 0.0011511900000000, -0.0006774200000000, -0.0004724200000000 ] - [ -0.0011511900000000, -0.0006774200000000, -0.0004724200000000 ] - [ -0.0001598300000000, 0.0005772300000000, 0.0019939900000000 ] - [ 0.0001598300000000, 0.0005772300000000, 0.0019939900000000 ] - [ 0.0000000000000000, 0.0002716600000000, 0.0014831300000000 ] - [ 0.0000000000000000, 0.0007538700000000, 0.0017912100000000 ] - [ -0.0046315500000000, -0.0026740300000000, 0.0075972900000000 ] - [ 0.0011622600000000, -0.0006582400000000, -0.0004724200000000 ] - [ 0.0000796500000000, 0.0000459900000000, -0.0002671100000000 ] - [ 0.0000110700000000, 0.0013356700000000, -0.0004724200000000 ] - [ -0.0005798100000000, -0.0001502000000000, 0.0019939900000000 ] - [ -0.0002352600000000, -0.0001358300000000, 0.0014831300000000 ] - [ -0.0004199800000000, -0.0004270300000000, 0.0019939900000000 ] - [ -0.0006528700000000, -0.0003769300000000, 0.0017912100000000 ] - [ 0.0006911100000000, -0.0003990100000000, 0.0003948100000000 ] - [ -0.0011576900000000, -0.0006573500000000, 0.0023370000000000 ] - [ -0.0000095600000000, 0.0013312600000000, 0.0023370000000000 ] - [ -0.0007309800000000, 0.0004220300000000, 0.0016343600000000 ] - [ 0.0572878500000000, -0.0330751600000000, -0.0612773200000000 ] - [ 0.0028611500000000, -0.0003464300000000, -0.0032808700000000 ] - [ 0.0017305900000000, -0.0023046100000000, -0.0032808700000000 ] - [ -0.0002570100000000, 0.0001483800000000, -0.0016705800000000 ] - [ 0.0011481200000000, -0.0006739100000000, 0.0023370000000000 ] - [ -0.0011481200000000, -0.0006739100000000, 0.0023370000000000 ] - [ 0.0000000000000000, 0.0007980200000000, 0.0003948100000000 ] - [ 0.0000000000000000, -0.0008440700000000, 0.0016343600000000 ] - [ 0.0000000000000000, 0.0661503100000000, -0.0612773200000000 ] - [ 0.0000000000000000, -0.0002967700000000, -0.0016705800000000 ] - [ -0.0011305600000000, 0.0026510400000000, -0.0032808700000000 ] - [ 0.0011305600000000, 0.0026510400000000, -0.0032808700000000 ] - [ 0.0011576900000000, -0.0006573500000000, 0.0023370000000000 ] - [ -0.0006911100000000, -0.0003990100000000, 0.0003948100000000 ] - [ 0.0000095600000000, 0.0013312600000000, 0.0023370000000000 ] - [ 0.0007309800000000, 0.0004220300000000, 0.0016343600000000 ] - [ -0.0572878500000000, -0.0330751600000000, -0.0612773200000000 ] - [ -0.0028611500000000, -0.0003464300000000, -0.0032808700000000 ] - [ 0.0002570100000000, 0.0001483800000000, -0.0016705800000000 ] - [ -0.0017305900000000, -0.0023046100000000, -0.0032808700000000 ] - [ 0.0004899500000000, -0.0002828700000000, 0.0026070700000000 ] - [ -0.0001151200000000, -0.0001855600000000, 0.0017933300000000 ] - [ 0.0001031400000000, 0.0001924800000000, 0.0017933300000000 ] - [ 0.0000756200000000, -0.0000436600000000, 0.0019328100000000 ] - [ 0.0061041700000000, -0.0035242400000000, -0.0326833100000000 ] - [ 0.0018106000000000, -0.0003325800000000, -0.0036131200000000 ] - [ 0.0011933200000000, -0.0014017400000000, -0.0036131200000000 ] - [ -0.0003119500000000, 0.0001801000000000, -0.0029765700000000 ] - [ 0.0002182600000000, -0.0000069200000000, 0.0017933300000000 ] - [ -0.0002182600000000, -0.0000069200000000, 0.0017933300000000 ] - [ 0.0000000000000000, 0.0005657400000000, 0.0026070700000000 ] - [ 0.0000000000000000, 0.0000873200000000, 0.0019328100000000 ] - [ 0.0000000000000000, 0.0070484900000000, -0.0326833100000000 ] - [ 0.0000000000000000, -0.0003602000000000, -0.0029765700000000 ] - [ -0.0006172800000000, 0.0017343200000000, -0.0036131200000000 ] - [ 0.0006172800000000, 0.0017343200000000, -0.0036131200000000 ] - [ 0.0001151200000000, -0.0001855600000000, 0.0017933300000000 ] - [ -0.0004899500000000, -0.0002828700000000, 0.0026070700000000 ] - [ -0.0001031400000000, 0.0001924800000000, 0.0017933300000000 ] - [ -0.0000756200000000, -0.0000436600000000, 0.0019328100000000 ] - [ -0.0061041700000000, -0.0035242400000000, -0.0326833100000000 ] - [ -0.0018106000000000, -0.0003325800000000, -0.0036131200000000 ] - [ 0.0003119500000000, 0.0001801000000000, -0.0029765700000000 ] - [ -0.0011933200000000, -0.0014017400000000, -0.0036131200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0036164000000000, 0.0028609300000000, -0.0003296000000000 ] - [ 0.0018194100000000, -0.0067631200000000, 0.0019989500000000 ] - [ 0.0037679900000000, -0.0048598400000000, -0.0000482900000000 ] - [ -0.0022149900000000, 0.0014693600000000, 0.0004830800000000 ] - [ 0.0013087800000000, -0.0000187100000000, 0.0012824800000000 ] - [ -0.0012738200000000, -0.0004588900000000, -0.0005723800000000 ] - [ 0.0001104900000000, 0.0010797200000000, -0.0003943000000000 ] - [ -0.0000349600000000, -0.0003628500000000, 0.0001575700000000 ] - [ 0.0002229700000000, -0.0000074600000000, -0.0002634800000000 ] - [ -0.0002220500000000, -0.0000786800000000, -0.0001265000000000 ] - [ 0.0000562300000000, 0.0001773500000000, -0.0001231500000000 ] - [ -0.0000344300000000, -0.0000910500000000, -0.0001437300000000 ] - [ -0.0009778300000000, 0.0006208100000000, -0.0005579500000000 ] - [ 0.0009583400000000, -0.0002408700000000, 0.0002258300000000 ] - [ 0.0007622800000000, -0.0015928500000000, -0.0010170100000000 ] - [ -0.0007773100000000, 0.0004612100000000, 0.0001567300000000 ] - [ -0.0004362500000000, -0.0001078600000000, -0.0008018300000000 ] - [ 0.0004478600000000, -0.0001415300000000, -0.0000698700000000 ] - [ 0.0000036700000000, -0.0001480100000000, -0.0002774900000000 ] - [ 0.0000013200000000, 0.0002568100000000, -0.0005212900000000 ] - [ -0.0035047700000000, -0.0015429300000000, 0.0040437100000000 ] - [ 0.0113360100000000, -0.0049948700000000, 0.0082911800000000 ] - [ -0.0003707500000000, -0.0005789600000000, 0.0000825400000000 ] - [ 0.0004322500000000, 0.0018828100000000, 0.0022140400000000 ] - [ -0.0032223500000000, -0.0010820200000000, -0.0023537600000000 ] - [ 0.0027419800000000, 0.0012727300000000, 0.0049282800000000 ] - [ -0.0002784800000000, -0.0007061800000000, 0.0002733400000000 ] - [ 0.0002804000000000, 0.0016404400000000, -0.0011375500000000 ] - [ -0.0001712000000000, -0.0000960600000000, 0.0001259600000000 ] - [ 0.0002438300000000, 0.0000366800000000, -0.0009177300000000 ] - [ -0.0001234200000000, -0.0000548800000000, -0.0001529000000000 ] - [ 0.0001219700000000, 0.0001247400000000, -0.0000478600000000 ] - [ 0.0024608000000000, 0.0038793600000000, -0.0046038300000000 ] - [ -0.0021078400000000, -0.0003919800000000, 0.0012124800000000 ] - [ 0.0003973100000000, 0.0014338700000000, 0.0000544700000000 ] - [ -0.0004295800000000, -0.0010807000000000, 0.0001230400000000 ] - [ -0.0001691600000000, 0.0001713500000000, -0.0002797500000000 ] - [ 0.0001692900000000, -0.0002702800000000, -0.0006245700000000 ] - [ 0.0003690100000000, -0.0000419900000000, -0.0004633900000000 ] - [ -0.0004561100000000, 0.0001917900000000, -0.0007000200000000 ] - [ -0.0004829500000000, 0.0005189400000000, 0.0007323500000000 ] - [ 0.0003664500000000, -0.0016457000000000, -0.0011112100000000 ] - [ 0.0015656200000000, 0.0000611600000000, 0.0000342100000000 ] - [ -0.0021403200000000, 0.0010267400000000, -0.0006880800000000 ] - [ 0.1231393800000000, -0.0545445400000000, 0.0544412700000000 ] - [ -0.0064927000000000, -0.0021555500000000, 0.0028314100000000 ] - [ 0.0005751300000000, 0.0039604800000000, 0.0016851400000000 ] - [ -0.0001783100000000, -0.0022327500000000, -0.0003003700000000 ] - [ -0.1649972800000000, 0.0801245100000000, -0.0851813400000000 ] - [ 0.0047780900000000, -0.0001500500000000, 0.0004423000000000 ] - [ 0.0009674200000000, -0.0023515100000000, 0.0001224600000000 ] - [ 0.0006438600000000, 0.0025861600000000, -0.0002111600000000 ] - [ 0.0004073700000000, -0.0002147200000000, -0.0000170000000000 ] - [ -0.0006048200000000, 0.0004682900000000, -0.0001945200000000 ] - [ -0.0005870300000000, 0.0004771400000000, -0.0010494400000000 ] - [ 0.0035492300000000, -0.0019612700000000, 0.0037873700000000 ] - [ -0.0006641600000000, -0.0093496500000000, -0.0000793400000000 ] - [ 0.0018673700000000, 0.0010019300000000, -0.0001543400000000 ] - [ 0.0007847800000000, -0.0066838600000000, -0.0021754700000000 ] - [ 0.0010815500000000, 0.0014446400000000, 0.0002369300000000 ] - [ 0.0003930000000000, -0.0003368100000000, -0.0008895900000000 ] - [ -0.0002589500000000, 0.0018633400000000, 0.0024486900000000 ] - [ -0.0003171000000000, 0.0000715000000000, -0.0000503900000000 ] - [ 0.0004542600000000, -0.0009100300000000, -0.0004595700000000 ] - [ 0.0175493600000000, -0.0012545800000000, 0.0013888900000000 ] - [ 0.0111584000000000, 0.0007238600000000, -0.0024119700000000 ] - [ -0.0004877500000000, -0.0005441300000000, -0.0002409400000000 ] - [ -0.0004884900000000, 0.0003606000000000, 0.0000245200000000 ] - [ 0.0001150800000000, -0.0003181100000000, -0.0005344000000000 ] - [ 0.0001133400000000, 0.0005013700000000, 0.0002146100000000 ] - [ -0.0023058200000000, -0.0006758100000000, 0.0014957200000000 ] - [ 0.0015050500000000, 0.0003003200000000, -0.0008680800000000 ] - [ 0.0001272000000000, -0.0000751500000000, 0.0000815300000000 ] - [ -0.0000336200000000, 0.0000322000000000, 0.0002162900000000 ] - [ -0.0000506300000000, 0.0000223500000000, 0.0002289000000000 ] - [ 0.0000849900000000, -0.0000454600000000, 0.0002299000000000 ] - [ -0.0018300700000000, 0.0000828300000000, 0.0008143900000000 ] - [ 0.0008213900000000, -0.0000399800000000, 0.0000480300000000 ] - [ 0.0000836400000000, -0.0004671100000000, 0.0001189600000000 ] - [ -0.0000760600000000, 0.0004304700000000, 0.0000646000000000 ] - [ 0.0000811500000000, -0.0000022100000000, 0.0001696700000000 ] - [ -0.0000826400000000, 0.0001335600000000, 0.0002077300000000 ] - [ -0.0000893000000000, 0.0000956800000000, 0.0001366200000000 ] - [ 0.0001071200000000, -0.0000554900000000, 0.0002118200000000 ] - [ -0.0005607000000000, -0.0005950600000000, 0.0006475400000000 ] - [ 0.0004155400000000, 0.0001958600000000, -0.0002561200000000 ] - [ -0.0004375100000000, -0.0010879600000000, -0.0008858300000000 ] - [ 0.0002980300000000, 0.0002621100000000, 0.0004111500000000 ] - [ -0.0000467800000000, -0.0001184900000000, 0.0001214300000000 ] - [ -0.0000470500000000, 0.0000781900000000, 0.0001767900000000 ] - [ -0.0002418800000000, -0.0000398400000000, 0.0001729800000000 ] - [ 0.0002105900000000, -0.0000031200000000, 0.0002789200000000 ] - [ 0.0008330600000000, -0.0002140500000000, 0.0019514800000000 ] - [ 0.0006049100000000, 0.0004828500000000, -0.0010460200000000 ] - [ -0.0000101000000000, -0.0000867300000000, 0.0000521900000000 ] - [ -0.0000111000000000, 0.0000486700000000, 0.0001222100000000 ] - [ 0.0000833300000000, -0.0001128200000000, -0.0002070200000000 ] - [ 0.0002376800000000, 0.0001436000000000, 0.0006268800000000 ] - [ -0.0000495600000000, -0.0001897000000000, 0.0003855000000000 ] - [ 0.0002524100000000, -0.0000744600000000, -0.0000546500000000 ] - [ 0.0019939400000000, -0.0025466900000000, 0.0053229800000000 ] - [ 0.0011132100000000, 0.0007467200000000, -0.0019262500000000 ] - [ -0.0015934600000000, -0.0001706500000000, -0.0003012900000000 ] - [ 0.0004476500000000, 0.0002231400000000, 0.0000958900000000 ] - [ 0.0000766700000000, -0.0001147400000000, 0.0000087100000000 ] - [ -0.0000695000000000, 0.0002800500000000, 0.0001507800000000 ] - [ -0.0003408700000000, 0.0002742800000000, 0.0001946700000000 ] - [ 0.0004971900000000, 0.0002240700000000, 0.0007489800000000 ] - [ 0.0007885900000000, 0.0007424000000000, 0.0105348400000000 ] - [ 0.0016029900000000, -0.0003484000000000, -0.0012043200000000 ] - [ 0.0001295900000000, -0.0010506400000000, 0.0002260400000000 ] - [ -0.0002045800000000, 0.0012332800000000, -0.0010242400000000 ] - [ 0.0002149900000000, -0.0000326200000000, -0.0000202200000000 ] - [ -0.0005322500000000, 0.0000494900000000, 0.0004510500000000 ] - [ -0.0001969300000000, 0.0000555200000000, -0.0000633300000000 ] - [ -0.0000388600000000, -0.0005089000000000, 0.0007641200000000 ] - [ -0.0060489000000000, -0.0002715300000000, -0.0012692100000000 ] - [ 0.0016906300000000, 0.0003140300000000, 0.0000961700000000 ] - [ 0.0002970100000000, -0.0011084700000000, -0.0007071000000000 ] - [ 0.0008992700000000, 0.0011996400000000, 0.0005017400000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0036190200000000, -0.0028866400000000, 0.0004094100000000 ] - [ -0.0017433300000000, 0.0068355600000000, -0.0019295800000000 ] - [ -0.0038477600000000, 0.0047870400000000, 0.0001040200000000 ] - [ 0.0022189200000000, -0.0014588000000000, -0.0004052000000000 ] - [ -0.0013213300000000, 0.0000235000000000, -0.0013401100000000 ] - [ 0.0012748100000000, 0.0004555000000000, 0.0004929400000000 ] - [ -0.0001082000000000, -0.0010782300000000, 0.0003178000000000 ] - [ 0.0000330400000000, 0.0003660400000000, -0.0002343600000000 ] - [ -0.0002239800000000, 0.0000075200000000, 0.0003392000000000 ] - [ 0.0002220300000000, 0.0000780100000000, 0.0002018700000000 ] - [ -0.0000558100000000, -0.0001769400000000, 0.0001986800000000 ] - [ 0.0000333500000000, 0.0000920800000000, 0.0002193900000000 ] - [ 0.0009755300000000, -0.0006230100000000, 0.0004841800000000 ] - [ -0.0009480700000000, 0.0002442700000000, -0.0003056300000000 ] - [ -0.0007627000000000, 0.0015907600000000, 0.0009371300000000 ] - [ 0.0007788300000000, -0.0004590600000000, -0.0002316100000000 ] - [ 0.0004352100000000, 0.0001077400000000, 0.0008027800000000 ] - [ -0.0004460700000000, 0.0001395000000000, 0.0000674900000000 ] - [ -0.0000033500000000, 0.0001470100000000, 0.0002772000000000 ] - [ -0.0000014400000000, -0.0002547700000000, 0.0005192600000000 ] - [ 0.0035111200000000, 0.0015545100000000, -0.0040711300000000 ] - [ -0.0111043100000000, 0.0047844700000000, -0.0078665300000000 ] - [ 0.0003711900000000, 0.0005743300000000, -0.0000837700000000 ] - [ -0.0004337300000000, -0.0018729500000000, -0.0022088600000000 ] - [ 0.0032259000000000, 0.0010900100000000, 0.0023752500000000 ] - [ -0.0026558300000000, -0.0013077600000000, -0.0050208300000000 ] - [ 0.0002782500000000, 0.0007020100000000, -0.0002719700000000 ] - [ -0.0002825200000000, -0.0016333200000000, 0.0011361500000000 ] - [ 0.0001687300000000, 0.0000960500000000, -0.0001280700000000 ] - [ -0.0002417400000000, -0.0000372800000000, 0.0009170200000000 ] - [ 0.0001233600000000, 0.0000545900000000, 0.0001523100000000 ] - [ -0.0001229800000000, -0.0001229500000000, 0.0000476800000000 ] - [ -0.0024981300000000, -0.0038874500000000, 0.0048285800000000 ] - [ 0.0021086300000000, 0.0003911300000000, -0.0009641700000000 ] - [ -0.0003983900000000, -0.0014330800000000, 0.0001823200000000 ] - [ 0.0004242100000000, 0.0010843000000000, 0.0001163500000000 ] - [ 0.0001704900000000, -0.0001730600000000, 0.0000386600000000 ] - [ -0.0001649300000000, 0.0002691500000000, 0.0003843600000000 ] - [ -0.0003669400000000, 0.0000397200000000, 0.0002238900000000 ] - [ 0.0004590900000000, -0.0001917600000000, 0.0004557800000000 ] - [ 0.0004832300000000, -0.0005240100000000, -0.0004948000000000 ] - [ -0.0003596100000000, 0.0016465100000000, 0.0013544900000000 ] - [ -0.0015700900000000, -0.0000667100000000, 0.0002119500000000 ] - [ 0.0021469100000000, -0.0010252200000000, 0.0009249500000000 ] - [ -0.1280144000000000, 0.0581129100000000, -0.0584439700000000 ] - [ 0.0064906100000000, 0.0021421100000000, -0.0030502700000000 ] - [ -0.0005767200000000, -0.0039734700000000, -0.0019304000000000 ] - [ 0.0001685000000000, 0.0022383800000000, 0.0000640700000000 ] - [ 0.1695439100000000, -0.0833408200000000, 0.0885991100000000 ] - [ -0.0049276700000000, 0.0002378000000000, -0.0004762800000000 ] - [ -0.0011175800000000, 0.0024370200000000, -0.0001536800000000 ] - [ -0.0007908600000000, -0.0024916100000000, 0.0001785100000000 ] - [ -0.0002540800000000, 0.0001281200000000, 0.0000497800000000 ] - [ 0.0007558400000000, -0.0005590600000000, 0.0002230400000000 ] - [ 0.0007471600000000, -0.0005654500000000, 0.0010832600000000 ] - [ -0.0033855500000000, 0.0018700800000000, -0.0037475800000000 ] - [ 0.0007237800000000, 0.0092553300000000, 0.0000856400000000 ] - [ -0.0018650200000000, -0.0011650600000000, 0.0001219600000000 ] - [ -0.0008018600000000, 0.0065017400000000, 0.0021385300000000 ] - [ -0.0010761900000000, -0.0016314200000000, -0.0002733600000000 ] - [ -0.0003933400000000, 0.0005158400000000, 0.0009277400000000 ] - [ 0.0002486900000000, -0.0016859300000000, -0.0024199700000000 ] - [ 0.0003157800000000, 0.0001047800000000, 0.0000815600000000 ] - [ -0.0004557400000000, 0.0010790500000000, 0.0004901700000000 ] - [ -0.0177721900000000, 0.0013314800000000, -0.0014084700000000 ] - [ -0.0109023600000000, -0.0006418500000000, 0.0023694700000000 ] - [ 0.0006388600000000, 0.0006353400000000, 0.0002068100000000 ] - [ 0.0006381600000000, -0.0002782200000000, -0.0000583300000000 ] - [ -0.0002648400000000, 0.0002334300000000, 0.0005683900000000 ] - [ -0.0002667500000000, -0.0005859900000000, -0.0001797900000000 ] - [ 0.0021450200000000, 0.0005967700000000, -0.0014713500000000 ] - [ -0.0016582900000000, -0.0003879700000000, 0.0009080800000000 ] - [ 0.0000258900000000, -0.0000133100000000, -0.0001135300000000 ] - [ 0.0001864000000000, -0.0001213100000000, -0.0002479200000000 ] - [ 0.0002041600000000, -0.0001109400000000, -0.0002609900000000 ] - [ 0.0000666900000000, -0.0000429300000000, -0.0002607300000000 ] - [ 0.0016781300000000, 0.0000121700000000, -0.0007764900000000 ] - [ -0.0009747500000000, 0.0001297100000000, -0.0000193700000000 ] - [ -0.0002357000000000, 0.0005550200000000, -0.0000865000000000 ] - [ -0.0000774800000000, -0.0003423300000000, -0.0000322900000000 ] - [ -0.0000831900000000, 0.0001778100000000, -0.0002044500000000 ] - [ 0.0000794200000000, 0.0000410500000000, -0.0002420700000000 ] - [ 0.0000867600000000, 0.0000791500000000, -0.0001714300000000 ] - [ -0.0001098200000000, 0.0002290300000000, -0.0002452400000000 ] - [ 0.0005724600000000, 0.0004178700000000, -0.0006053600000000 ] - [ -0.0004142200000000, -0.0003689400000000, 0.0002887600000000 ] - [ 0.0004389000000000, 0.0009101000000000, 0.0009175300000000 ] - [ -0.0002943100000000, -0.0004397500000000, -0.0003777500000000 ] - [ -0.0001049800000000, 0.0000330400000000, -0.0001528900000000 ] - [ -0.0001054400000000, -0.0001634500000000, -0.0002085500000000 ] - [ 0.0000892100000000, -0.0000453600000000, -0.0002050500000000 ] - [ -0.0003625400000000, -0.0000823900000000, -0.0003099000000000 ] - [ -0.0006768500000000, 0.0002987500000000, -0.0019190300000000 ] - [ -0.0004557200000000, -0.0003972300000000, 0.0010776400000000 ] - [ 0.0001623500000000, 0.0001726200000000, -0.0000192800000000 ] - [ 0.0001620100000000, 0.0000341300000000, -0.0000907400000000 ] - [ 0.0001199500000000, -0.0000036800000000, 0.0002065000000000 ] - [ -0.0000385900000000, -0.0002592900000000, -0.0006269400000000 ] - [ 0.0002499700000000, 0.0000751300000000, -0.0003869400000000 ] - [ -0.0000512300000000, -0.0000426500000000, 0.0000565000000000 ] - [ -0.0021781500000000, 0.0026620000000000, -0.0053350500000000 ] - [ -0.0013189700000000, -0.0006280200000000, 0.0019203800000000 ] - [ 0.0013883900000000, 0.0002920100000000, 0.0003067600000000 ] - [ -0.0006470400000000, -0.0001104400000000, -0.0000980000000000 ] - [ -0.0000776000000000, 0.0003433400000000, -0.0000087100000000 ] - [ 0.0000675900000000, -0.0000512800000000, -0.0001516500000000 ] - [ 0.0003404100000000, -0.0000427300000000, -0.0001963000000000 ] - [ -0.0004980300000000, 0.0000083200000000, -0.0007428600000000 ] - [ -0.0007521300000000, -0.0010287100000000, -0.0106117100000000 ] - [ -0.0016040000000000, 0.0001152100000000, 0.0011924400000000 ] - [ -0.0001279400000000, 0.0008260400000000, -0.0002269500000000 ] - [ 0.0002050600000000, -0.0014625800000000, 0.0010209600000000 ] - [ -0.0004143900000000, -0.0000804900000000, 0.0000220400000000 ] - [ 0.0003310700000000, -0.0001639200000000, -0.0004520200000000 ] - [ -0.0000017800000000, -0.0001691300000000, 0.0000636100000000 ] - [ -0.0001628500000000, 0.0003927500000000, -0.0007595000000000 ] - [ 0.0063022300000000, 0.0003638100000000, 0.0013153100000000 ] - [ -0.0014931100000000, -0.0001983600000000, -0.0001013100000000 ] - [ -0.0000993600000000, 0.0012220200000000, 0.0007086900000000 ] - [ -0.0006903500000000, -0.0010834600000000, -0.0004967400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004702700000000, 0.0002715100000000, 0.0012582800000000 ] - [ 0.0007377500000000, -0.0005470100000000, 0.0058835800000000 ] - [ 0.0008426000000000, -0.0003654000000000, 0.0058835800000000 ] - [ -0.0006516700000000, 0.0003762400000000, 0.0015506100000000 ] - [ 0.0022269300000000, -0.0012857200000000, -0.0035903000000000 ] - [ -0.0012230100000000, -0.0006497300000000, -0.0004116100000000 ] - [ -0.0000488300000000, 0.0013840200000000, -0.0004116100000000 ] - [ 0.0000450000000000, -0.0000259800000000, 0.0000316100000000 ] - [ 0.0001032300000000, -0.0000596000000000, -0.0012287500000000 ] - [ -0.0001001200000000, -0.0000406900000000, -0.0008557300000000 ] - [ -0.0000148200000000, 0.0001070500000000, -0.0008557300000000 ] - [ 0.0000320900000000, -0.0000185200000000, -0.0007116300000000 ] - [ -0.0009404600000000, 0.0005429700000000, -0.0004260600000000 ] - [ 0.0020736000000000, 0.0015065000000000, -0.0015034500000000 ] - [ -0.0002678700000000, -0.0025490400000000, -0.0015034500000000 ] - [ 0.0004434200000000, -0.0002560100000000, -0.0003386400000000 ] - [ -0.0004628900000000, -0.0002510100000000, -0.0019414800000000 ] - [ 0.0004565200000000, -0.0002635700000000, -0.0026450900000000 ] - [ 0.0000192800000000, -0.0000111300000000, -0.0015395600000000 ] - [ -0.0000140600000000, 0.0005263800000000, -0.0019414800000000 ] - [ 0.0007521700000000, 0.0000456600000000, 0.0015863900000000 ] - [ 0.0090667200000000, -0.0052346700000000, 0.0124970900000000 ] - [ -0.0000463600000000, 0.0000267700000000, 0.0014743700000000 ] - [ 0.0003365400000000, -0.0006742300000000, 0.0015863900000000 ] - [ -0.0019707500000000, -0.0003906600000000, 0.0010795100000000 ] - [ 0.0035999500000000, -0.0020784300000000, 0.0022359800000000 ] - [ 0.0000578700000000, -0.0000334100000000, 0.0007049200000000 ] - [ -0.0006470600000000, 0.0019020500000000, 0.0010795100000000 ] - [ 0.0001036700000000, -0.0000751800000000, -0.0007465800000000 ] - [ -0.0000710800000000, 0.0000410400000000, -0.0019544700000000 ] - [ -0.0001007900000000, 0.0000581900000000, -0.0006348600000000 ] - [ 0.0001169400000000, -0.0000521900000000, -0.0007465800000000 ] - [ -0.0048257300000000, 0.0027861300000000, -0.0075071500000000 ] - [ 0.0009321700000000, 0.0003004200000000, 0.0005733200000000 ] - [ 0.0002059100000000, -0.0009575000000000, 0.0005733200000000 ] - [ -0.0001782800000000, 0.0001029300000000, 0.0003633800000000 ] - [ 0.0000468600000000, -0.0000270500000000, -0.0015887300000000 ] - [ -0.0000165700000000, -0.0002857100000000, -0.0020997000000000 ] - [ 0.0002391500000000, 0.0001572100000000, -0.0020997000000000 ] - [ -0.0002876600000000, 0.0001660800000000, -0.0018996300000000 ] - [ 0.0002429300000000, -0.0001402600000000, -0.0002890800000000 ] - [ -0.0004939400000000, -0.0025347800000000, -0.0022384800000000 ] - [ 0.0019482100000000, 0.0016951500000000, -0.0022384800000000 ] - [ -0.0021321800000000, 0.0012310100000000, -0.0015344200000000 ] - [ 0.0585082900000000, -0.0337797800000000, 0.0607871600000000 ] - [ -0.0008816800000000, -0.0007336500000000, 0.0031705800000000 ] - [ 0.0001945200000000, 0.0011303900000000, 0.0031705800000000 ] - [ -0.0002841100000000, 0.0001640300000000, 0.0015585100000000 ] - [ -0.0862625300000000, 0.0498036900000000, -0.0917363400000000 ] - [ 0.0003875300000000, 0.0001512000000000, -0.0009175000000000 ] - [ 0.0000628200000000, -0.0004112100000000, -0.0009175000000000 ] - [ -0.0002720300000000, 0.0001570600000000, -0.0007462300000000 ] - [ 0.0000435300000000, -0.0000251300000000, -0.0001275700000000 ] - [ -0.0001343300000000, 0.0010722100000000, 0.0003338000000000 ] - [ -0.0009957300000000, -0.0004197700000000, 0.0003338000000000 ] - [ 0.0038545900000000, -0.0022254500000000, 0.0044654400000000 ] - [ -0.0014537900000000, 0.0006416000000000, -0.0069127800000000 ] - [ 0.0002145300000000, 0.0000838400000000, -0.0008882800000000 ] - [ 0.0002237700000000, -0.0027071400000000, -0.0049181700000000 ] - [ 0.0000905600000000, -0.0002948600000000, -0.0008872200000000 ] - [ -0.0002650500000000, 0.0001628900000000, -0.0000613700000000 ] - [ 0.0009546800000000, 0.0023592700000000, 0.0034917600000000 ] - [ -0.0003602900000000, -0.0007589900000000, -0.0000599200000000 ] - [ 0.0004140000000000, -0.0007044000000000, -0.0001840300000000 ] - [ -0.0012825300000000, 0.0009382200000000, -0.0069127800000000 ] - [ 0.0024563400000000, 0.0011597800000000, -0.0049181700000000 ] - [ 0.0000346500000000, -0.0002277100000000, -0.0008882800000000 ] - [ 0.0003006400000000, 0.0000690100000000, -0.0008872200000000 ] - [ -0.0002736000000000, 0.0001481000000000, -0.0000613700000000 ] - [ 0.0004771600000000, 0.0006915100000000, -0.0000599200000000 ] - [ -0.0015658500000000, -0.0020064100000000, 0.0034917600000000 ] - [ 0.0008170300000000, -0.0000063300000000, -0.0001840300000000 ] - [ -0.0000208800000000, 0.0000120500000000, 0.0006375600000000 ] - [ -0.0001556300000000, 0.0001054000000000, 0.0009110300000000 ] - [ -0.0001690900000000, 0.0000820900000000, 0.0009110300000000 ] - [ -0.0001676600000000, 0.0000968000000000, 0.0010677000000000 ] - [ -0.0008729800000000, 0.0005040200000000, 0.0030483200000000 ] - [ -0.0001106100000000, 0.0001440200000000, 0.0002128700000000 ] - [ -0.0001800300000000, 0.0000237800000000, 0.0002128700000000 ] - [ -0.0001265900000000, 0.0000730800000000, 0.0002074400000000 ] - [ 0.0000371300000000, -0.0001124200000000, 0.0007879500000000 ] - [ -0.0000369900000000, -0.0001510400000000, 0.0011338900000000 ] - [ -0.0000515000000000, -0.0001004600000000, 0.0007886400000000 ] - [ 0.0000649900000000, -0.0002144500000000, 0.0008392600000000 ] - [ 0.0013057500000000, -0.0015639900000000, 0.0022972500000000 ] - [ -0.0002854600000000, -0.0003770300000000, 0.0002205600000000 ] - [ -0.0001591700000000, 0.0010428600000000, 0.0009997500000000 ] - [ 0.0003086300000000, 0.0000483100000000, 0.0002212700000000 ] - [ 0.0001159300000000, 0.0000240500000000, 0.0007879500000000 ] - [ 0.0000612500000000, 0.0000948300000000, 0.0007886400000000 ] - [ 0.0001123100000000, 0.0001075600000000, 0.0011338900000000 ] - [ 0.0002182100000000, 0.0000509500000000, 0.0008392600000000 ] - [ 0.0020073400000000, -0.0003488200000000, 0.0022972500000000 ] - [ -0.0009827200000000, -0.0003835900000000, 0.0009997500000000 ] - [ 0.0001837900000000, 0.0004357300000000, 0.0002205600000000 ] - [ 0.0001124800000000, -0.0002914400000000, 0.0002212700000000 ] - [ -0.0003464400000000, 0.0002000200000000, 0.0008633100000000 ] - [ 0.0004183200000000, 0.0002502900000000, 0.0013024900000000 ] - [ -0.0000076000000000, -0.0004874200000000, 0.0013024900000000 ] - [ 0.0002069500000000, -0.0001194800000000, 0.0005683800000000 ] - [ 0.0033471100000000, -0.0019324500000000, -0.0006833600000000 ] - [ -0.0013290800000000, -0.0000963300000000, -0.0013317000000000 ] - [ -0.0005811100000000, 0.0011991800000000, -0.0013317000000000 ] - [ 0.0000016300000000, -0.0000009400000000, -0.0005575400000000 ] - [ -0.0000335200000000, -0.0000167100000000, 0.0005473500000000 ] - [ 0.0000550100000000, 0.0003259000000000, 0.0007022200000000 ] - [ -0.0003439500000000, -0.0000423400000000, 0.0015390400000000 ] - [ 0.0004581500000000, 0.0002569900000000, 0.0014106500000000 ] - [ 0.0096989900000000, 0.0021729700000000, 0.0119927600000000 ] - [ -0.0005117100000000, -0.0003750400000000, -0.0013021200000000 ] - [ 0.0000875600000000, -0.0001953600000000, -0.0006428700000000 ] - [ -0.0002336400000000, -0.0005654100000000, -0.0009132800000000 ] - [ -0.0000022900000000, 0.0000373900000000, 0.0005473500000000 ] - [ -0.0001353100000000, 0.0003190400000000, 0.0015390400000000 ] - [ -0.0002547300000000, -0.0002105900000000, 0.0007022200000000 ] - [ 0.0000065100000000, -0.0005252600000000, 0.0014106500000000 ] - [ 0.0029676500000000, -0.0094860500000000, 0.0119927600000000 ] - [ 0.0002129700000000, 0.0000218500000000, -0.0006428700000000 ] - [ 0.0000689400000000, 0.0006306700000000, -0.0013021200000000 ] - [ 0.0003728400000000, 0.0004850400000000, -0.0009132800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004501100000000, -0.0002598700000000, -0.0011887300000000 ] - [ -0.0007012700000000, 0.0005790200000000, -0.0058125700000000 ] - [ -0.0008520700000000, 0.0003178100000000, -0.0058125700000000 ] - [ 0.0006449000000000, -0.0003723300000000, -0.0014707300000000 ] - [ -0.0022019000000000, 0.0012712700000000, 0.0034870200000000 ] - [ 0.0012098600000000, 0.0006452300000000, 0.0003353400000000 ] - [ 0.0000461500000000, -0.0013703800000000, 0.0003353400000000 ] - [ -0.0000441700000000, 0.0000255000000000, -0.0001027400000000 ] - [ -0.0001022400000000, 0.0000590300000000, 0.0013019800000000 ] - [ 0.0000976500000000, 0.0000402500000000, 0.0009284000000000 ] - [ 0.0000139700000000, -0.0001046900000000, 0.0009284000000000 ] - [ -0.0000323800000000, 0.0000186900000000, 0.0007849400000000 ] - [ 0.0009411400000000, -0.0005433600000000, 0.0003431600000000 ] - [ -0.0020802900000000, -0.0015130900000000, 0.0014257300000000 ] - [ 0.0002702300000000, 0.0025581200000000, 0.0014257300000000 ] - [ -0.0004473700000000, 0.0002582900000000, 0.0002590100000000 ] - [ 0.0004648600000000, 0.0002515600000000, 0.0019342500000000 ] - [ -0.0004575200000000, 0.0002641500000000, 0.0026403400000000 ] - [ -0.0000198600000000, 0.0000114600000000, 0.0015326600000000 ] - [ 0.0000145700000000, -0.0005283600000000, 0.0019342500000000 ] - [ -0.0007605300000000, -0.0000546400000000, -0.0015472900000000 ] - [ -0.0086122500000000, 0.0049722800000000, -0.0120845700000000 ] - [ 0.0000477400000000, -0.0000275600000000, -0.0014543300000000 ] - [ -0.0003329400000000, 0.0006859600000000, -0.0015472900000000 ] - [ 0.0019704900000000, 0.0003855500000000, -0.0011028100000000 ] - [ -0.0034770300000000, 0.0020074600000000, -0.0024538100000000 ] - [ -0.0000557500000000, 0.0000321800000000, -0.0007140800000000 ] - [ 0.0006513500000000, -0.0018992700000000, -0.0011028100000000 ] - [ -0.0001026900000000, 0.0000748200000000, 0.0007461400000000 ] - [ 0.0000690400000000, -0.0000398600000000, 0.0019428800000000 ] - [ 0.0000992300000000, -0.0000572900000000, 0.0006335700000000 ] - [ -0.0001161400000000, 0.0000515200000000, 0.0007461400000000 ] - [ 0.0048481300000000, -0.0027990700000000, 0.0077492200000000 ] - [ -0.0009410600000000, -0.0003034200000000, -0.0003445200000000 ] - [ -0.0002077600000000, 0.0009666900000000, -0.0003445200000000 ] - [ 0.0001751000000000, -0.0001010900000000, -0.0001376600000000 ] - [ -0.0000426000000000, 0.0000246000000000, 0.0013449100000000 ] - [ 0.0000183700000000, 0.0002795000000000, 0.0018528100000000 ] - [ -0.0002328700000000, -0.0001556600000000, 0.0018528100000000 ] - [ 0.0002869700000000, -0.0001656800000000, 0.0016545600000000 ] - [ -0.0002395800000000, 0.0001383200000000, 0.0005363900000000 ] - [ 0.0004938900000000, 0.0025093800000000, 0.0024674800000000 ] - [ -0.0019262400000000, -0.0016824100000000, 0.0024674800000000 ] - [ 0.0021215900000000, -0.0012249000000000, 0.0017720000000000 ] - [ -0.0604387200000000, 0.0348943100000000, -0.0614213100000000 ] - [ 0.0008715200000000, 0.0007336700000000, -0.0034261800000000 ] - [ -0.0001996200000000, -0.0011216000000000, -0.0034261800000000 ] - [ 0.0002765500000000, -0.0001596700000000, -0.0018157700000000 ] - [ 0.0874720300000000, -0.0505020000000000, 0.0922046900000000 ] - [ -0.0005317100000000, -0.0000604100000000, 0.0008861100000000 ] - [ -0.0002135400000000, 0.0004906800000000, 0.0008861100000000 ] - [ 0.0001173500000000, -0.0000677500000000, 0.0007108200000000 ] - [ 0.0001110300000000, -0.0000641100000000, 0.0001555900000000 ] - [ 0.0002838200000000, -0.0011496200000000, -0.0003064800000000 ] - [ 0.0011375100000000, 0.0003290200000000, -0.0003064800000000 ] - [ -0.0036792500000000, 0.0021242200000000, -0.0044035900000000 ] - [ 0.0015089700000000, -0.0008793500000000, 0.0068974500000000 ] - [ -0.0002128800000000, -0.0002589800000000, 0.0008530700000000 ] - [ -0.0002432700000000, 0.0025432100000000, 0.0048631700000000 ] - [ -0.0000809600000000, 0.0001223700000000, 0.0008539200000000 ] - [ 0.0002610800000000, 0.0000120700000000, 0.0000877300000000 ] - [ -0.0009471000000000, -0.0021642200000000, -0.0034316200000000 ] - [ 0.0003540400000000, 0.0009264900000000, 0.0000884900000000 ] - [ -0.0004125400000000, 0.0008703500000000, 0.0002095600000000 ] - [ 0.0015160300000000, -0.0008671300000000, 0.0068974500000000 ] - [ -0.0023241100000000, -0.0010609300000000, 0.0048631700000000 ] - [ 0.0001178400000000, 0.0003138500000000, 0.0008530700000000 ] - [ -0.0001464500000000, 0.0000089300000000, 0.0008539200000000 ] - [ 0.0001200900000000, -0.0002321400000000, 0.0000877300000000 ] - [ -0.0006253400000000, -0.0007698500000000, 0.0000884900000000 ] - [ 0.0014007200000000, 0.0019023200000000, -0.0034316200000000 ] - [ -0.0009600200000000, -0.0000779000000000, 0.0002095600000000 ] - [ 0.0001749300000000, -0.0001009900000000, -0.0006686800000000 ] - [ 0.0003094800000000, -0.0001928400000000, -0.0009412500000000 ] - [ 0.0003217400000000, -0.0001716000000000, -0.0009412500000000 ] - [ 0.0003228700000000, -0.0001864100000000, -0.0010979400000000 ] - [ 0.0007177800000000, -0.0004144100000000, -0.0030214800000000 ] - [ -0.0000431500000000, -0.0000541500000000, -0.0001750700000000 ] - [ 0.0000253200000000, 0.0000644500000000, -0.0001750700000000 ] - [ -0.0000301200000000, 0.0000173900000000, -0.0001686800000000 ] - [ -0.0000400700000000, 0.0002880900000000, -0.0008201600000000 ] - [ 0.0000349100000000, 0.0003274900000000, -0.0011648300000000 ] - [ 0.0000482300000000, 0.0002742600000000, -0.0008195700000000 ] - [ -0.0000667200000000, 0.0003890400000000, -0.0008707800000000 ] - [ -0.0013121100000000, 0.0013942800000000, -0.0022668900000000 ] - [ 0.0002902900000000, 0.0002015400000000, -0.0001824600000000 ] - [ 0.0001612700000000, -0.0012247700000000, -0.0009655900000000 ] - [ -0.0003072800000000, -0.0002254300000000, -0.0001815400000000 ] - [ -0.0002695300000000, -0.0001093400000000, -0.0008201600000000 ] - [ -0.0002134000000000, -0.0001789000000000, -0.0008195700000000 ] - [ -0.0002661700000000, -0.0001939800000000, -0.0011648300000000 ] - [ -0.0003702800000000, -0.0001367400000000, -0.0008707800000000 ] - [ -0.0018635400000000, 0.0004391800000000, -0.0022668900000000 ] - [ 0.0011413100000000, 0.0004727200000000, -0.0009655900000000 ] - [ -0.0000293900000000, -0.0003521700000000, -0.0001824600000000 ] - [ 0.0000415900000000, 0.0003788300000000, -0.0001815400000000 ] - [ 0.0005419700000000, -0.0003129100000000, -0.0008618300000000 ] - [ -0.0002149600000000, -0.0003630500000000, -0.0012965300000000 ] - [ 0.0002069200000000, 0.0003676900000000, -0.0012965300000000 ] - [ -0.0000062800000000, 0.0000036300000000, -0.0005701000000000 ] - [ -0.0035330800000000, 0.0020398200000000, 0.0007378300000000 ] - [ 0.0011280700000000, 0.0002175600000000, 0.0013407700000000 ] - [ 0.0003756200000000, -0.0010857200000000, 0.0013407700000000 ] - [ -0.0001999100000000, 0.0001154200000000, 0.0005637500000000 ] - [ 0.0000321400000000, 0.0002450500000000, -0.0005481900000000 ] - [ -0.0000561100000000, -0.0000937500000000, -0.0007021500000000 ] - [ 0.0003391100000000, 0.0002712400000000, -0.0015317100000000 ] - [ -0.0004553800000000, -0.0000258200000000, -0.0014049900000000 ] - [ -0.0098592500000000, -0.0024976500000000, -0.0121707400000000 ] - [ 0.0005198200000000, 0.0001473800000000, 0.0013079900000000 ] - [ -0.0000857500000000, -0.0000390700000000, 0.0006501600000000 ] - [ 0.0002359000000000, 0.0003344000000000, 0.0009257400000000 ] - [ -0.0001961500000000, -0.0001503600000000, -0.0005481900000000 ] - [ -0.0000653400000000, -0.0004293000000000, -0.0015317100000000 ] - [ 0.0000531300000000, 0.0000954700000000, -0.0007021500000000 ] - [ -0.0002053300000000, 0.0004072800000000, -0.0014049900000000 ] - [ -0.0027666000000000, 0.0097871800000000, -0.0121707400000000 ] - [ -0.0000090400000000, 0.0000937900000000, 0.0006501600000000 ] - [ 0.0001322800000000, -0.0005238600000000, 0.0013079900000000 ] - [ -0.0001716500000000, -0.0003714900000000, 0.0009257400000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003117400000000, 0.0001209500000000, -0.0003004700000000 ] - [ -0.0002968500000000, -0.0001480900000000, 0.0002674200000000 ] - [ 0.0001696700000000, 0.0002249100000000, 0.0001604400000000 ] - [ -0.0001666300000000, -0.0001199100000000, 0.0000182000000000 ] - [ 0.0009197200000000, 0.0019853200000000, 0.0022306700000000 ] - [ -0.0042628400000000, -0.0017175600000000, -0.0024680000000000 ] - [ 0.0004019000000000, 0.0023743700000000, -0.0015153700000000 ] - [ -0.0002872800000000, -0.0006853900000000, 0.0002127400000000 ] - [ 0.0009197200000000, 0.0019853200000000, -0.0022306700000000 ] - [ -0.0042628400000000, -0.0017175600000000, 0.0024680000000000 ] - [ 0.0004019000000000, 0.0023743700000000, 0.0015153700000000 ] - [ -0.0002872800000000, -0.0006853900000000, -0.0002127400000000 ] - [ 0.0003117400000000, 0.0001209500000000, 0.0003004700000000 ] - [ -0.0002968500000000, -0.0001480900000000, -0.0002674200000000 ] - [ 0.0001696700000000, 0.0002249100000000, -0.0001604400000000 ] - [ -0.0001666300000000, -0.0001199100000000, -0.0000182000000000 ] - [ 0.0008305500000000, -0.0008760700000000, 0.0007915300000000 ] - [ -0.0009906700000000, 0.0005244600000000, -0.0007268300000000 ] - [ -0.0007331300000000, 0.0004848200000000, 0.0006318100000000 ] - [ 0.0004415900000000, -0.0006879000000000, -0.0008899800000000 ] - [ 0.0008305500000000, -0.0008760700000000, -0.0007915300000000 ] - [ -0.0009906700000000, 0.0005244600000000, 0.0007268300000000 ] - [ -0.0007331300000000, 0.0004848200000000, -0.0006318100000000 ] - [ 0.0004415900000000, -0.0006879000000000, 0.0008899800000000 ] - [ 0.0001474700000000, 0.0000475600000000, 0.0000000000000000 ] - [ -0.0001562800000000, 0.0000492000000000, 0.0000000000000000 ] - [ -0.0000048100000000, 0.0000458600000000, 0.0000000000000000 ] - [ -0.0000004700000000, -0.0001246500000000, 0.0000000000000000 ] - [ 0.0053650400000000, -0.0018538900000000, 0.0000000000000000 ] - [ -0.0018977900000000, 0.0011554300000000, 0.0000000000000000 ] - [ -0.0037692600000000, 0.0028796700000000, 0.0000000000000000 ] - [ 0.0014871900000000, -0.0060361100000000, 0.0000000000000000 ] - [ 0.0004139500000000, 0.0000644600000000, -0.0002680200000000 ] - [ -0.0003760900000000, -0.0000845700000000, 0.0003332700000000 ] - [ 0.0001628100000000, 0.0001911000000000, 0.0001170000000000 ] - [ -0.0001295100000000, -0.0002662400000000, 0.0001453000000000 ] - [ 0.0349124600000000, -0.0061136800000000, -0.0063468300000000 ] - [ -0.0052658000000000, -0.0015693700000000, -0.0020487700000000 ] - [ 0.0004842000000000, 0.0037834600000000, -0.0014178000000000 ] - [ -0.0001026100000000, -0.0017553200000000, 0.0000866600000000 ] - [ 0.0349124600000000, -0.0061136800000000, 0.0063468300000000 ] - [ -0.0052658000000000, -0.0015693700000000, 0.0020487700000000 ] - [ 0.0004842000000000, 0.0037834600000000, 0.0014178000000000 ] - [ -0.0001026100000000, -0.0017553200000000, -0.0000866600000000 ] - [ 0.0004139500000000, 0.0000644600000000, 0.0002680200000000 ] - [ -0.0003760900000000, -0.0000845700000000, -0.0003332700000000 ] - [ 0.0001628100000000, 0.0001911000000000, -0.0001170000000000 ] - [ -0.0001295100000000, -0.0002662400000000, -0.0001453000000000 ] - [ -0.0000962600000000, -0.0000097300000000, -0.0004639800000000 ] - [ 0.0000626000000000, 0.0000781300000000, 0.0003016200000000 ] - [ -0.0002261100000000, 0.0000785300000000, -0.0001220500000000 ] - [ 0.0000737000000000, 0.0000292700000000, 0.0000893100000000 ] - [ 0.0021819800000000, -0.0026538500000000, 0.0034573200000000 ] - [ 0.0012905900000000, 0.0012948500000000, -0.0012190700000000 ] - [ -0.0014215800000000, -0.0009203400000000, -0.0004625400000000 ] - [ 0.0006267600000000, 0.0001186700000000, 0.0001169400000000 ] - [ -0.0001567600000000, -0.0000336200000000, -0.0003230800000000 ] - [ 0.0001600900000000, -0.0000531700000000, 0.0001919300000000 ] - [ 0.0000198800000000, -0.0002849100000000, -0.0001483400000000 ] - [ -0.0000164500000000, 0.0003185800000000, 0.0003353400000000 ] - [ -0.0021703000000000, 0.0026951000000000, 0.0069518000000000 ] - [ 0.0024556100000000, -0.0000988800000000, -0.0004941000000000 ] - [ 0.0002685100000000, -0.0009329700000000, -0.0000089900000000 ] - [ -0.0003124000000000, 0.0009579300000000, -0.0004711300000000 ] - [ -0.0003572700000000, -0.0000629100000000, 0.0000183600000000 ] - [ 0.0003933800000000, 0.0001352900000000, -0.0001159200000000 ] - [ -0.0000197500000000, -0.0001065400000000, 0.0001366200000000 ] - [ 0.0001362700000000, 0.0001857700000000, -0.0001207700000000 ] - [ -0.0062570600000000, 0.0030521900000000, -0.0028043000000000 ] - [ 0.0015175600000000, 0.0000540600000000, -0.0000975900000000 ] - [ 0.0007206600000000, -0.0019763500000000, -0.0002551000000000 ] - [ 0.0001258400000000, 0.0010026600000000, 0.0000479100000000 ] - [ 0.0021819800000000, -0.0026538500000000, -0.0034573200000000 ] - [ 0.0012905900000000, 0.0012948500000000, 0.0012190700000000 ] - [ -0.0014215800000000, -0.0009203400000000, 0.0004625400000000 ] - [ 0.0006267600000000, 0.0001186700000000, -0.0001169400000000 ] - [ -0.0000962600000000, -0.0000097300000000, 0.0004639800000000 ] - [ 0.0000626000000000, 0.0000781300000000, -0.0003016200000000 ] - [ -0.0002261100000000, 0.0000785300000000, 0.0001220500000000 ] - [ 0.0000737000000000, 0.0000292700000000, -0.0000893100000000 ] - [ -0.0021703000000000, 0.0026951000000000, -0.0069518000000000 ] - [ 0.0024556100000000, -0.0000988800000000, 0.0004941000000000 ] - [ 0.0002685100000000, -0.0009329700000000, 0.0000089900000000 ] - [ -0.0003124000000000, 0.0009579300000000, 0.0004711300000000 ] - [ -0.0001567600000000, -0.0000336200000000, 0.0003230800000000 ] - [ 0.0001600900000000, -0.0000531700000000, -0.0001919300000000 ] - [ 0.0000198800000000, -0.0002849100000000, 0.0001483400000000 ] - [ -0.0000164500000000, 0.0003185800000000, -0.0003353400000000 ] - [ -0.0062570600000000, 0.0030521900000000, 0.0028043000000000 ] - [ 0.0015175600000000, 0.0000540600000000, 0.0000975900000000 ] - [ 0.0007206600000000, -0.0019763500000000, 0.0002551000000000 ] - [ 0.0001258400000000, 0.0010026600000000, -0.0000479100000000 ] - [ -0.0003572700000000, -0.0000629100000000, -0.0000183600000000 ] - [ 0.0003933800000000, 0.0001352900000000, 0.0001159200000000 ] - [ -0.0000197500000000, -0.0001065400000000, -0.0001366200000000 ] - [ 0.0001362700000000, 0.0001857700000000, 0.0001207700000000 ] - [ -0.1017136300000000, 0.0266106900000000, 0.0000000000000000 ] - [ 0.0049592000000000, -0.0006664400000000, 0.0000000000000000 ] - [ 0.0015587500000000, -0.0026360500000000, 0.0000000000000000 ] - [ 0.0003601400000000, 0.0021663700000000, 0.0000000000000000 ] - [ -0.0002918300000000, 0.0000693300000000, 0.0000000000000000 ] - [ 0.0000631200000000, 0.0000730500000000, 0.0000000000000000 ] - [ -0.0001232200000000, -0.0000349600000000, 0.0000000000000000 ] - [ 0.0000047300000000, 0.0001288500000000, 0.0000000000000000 ] - [ 0.0022046000000000, -0.0161224100000000, 0.0000000000000000 ] - [ 0.0016818400000000, 0.0011758000000000, 0.0000000000000000 ] - [ 0.0007542900000000, -0.0065184100000000, 0.0000000000000000 ] - [ 0.0005749400000000, 0.0017997300000000, 0.0000000000000000 ] - [ -0.0001267500000000, -0.0001779200000000, 0.0000000000000000 ] - [ 0.0001184000000000, -0.0000821700000000, 0.0000000000000000 ] - [ -0.0000686600000000, -0.0002113500000000, 0.0000000000000000 ] - [ 0.0000606500000000, 0.0000188000000000, 0.0000000000000000 ] - [ 0.0301482300000000, -0.0001948400000000, 0.0000000000000000 ] - [ 0.0089225400000000, 0.0018243000000000, 0.0000000000000000 ] - [ -0.0007368300000000, -0.0010511600000000, 0.0000000000000000 ] - [ -0.0007345700000000, 0.0002265800000000, 0.0000000000000000 ] - [ 0.0001101200000000, 0.0001063400000000, 0.0000000000000000 ] - [ 0.0001118000000000, 0.0000401400000000, 0.0000000000000000 ] - [ 0.0001505100000000, 0.0000617400000000, 0.0000000000000000 ] - [ -0.0000327600000000, 0.0000359500000000, 0.0000000000000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003121000000000, -0.0001214700000000, 0.0003684100000000 ] - [ 0.0002971700000000, 0.0001446300000000, -0.0001890300000000 ] - [ -0.0001663500000000, -0.0002233900000000, -0.0000830500000000 ] - [ 0.0001648900000000, 0.0001209600000000, 0.0000570000000000 ] - [ -0.0007831800000000, -0.0020465700000000, -0.0024334200000000 ] - [ 0.0042503800000000, 0.0017326900000000, 0.0024235500000000 ] - [ -0.0004125200000000, -0.0023495000000000, 0.0014435100000000 ] - [ 0.0002897000000000, 0.0006767700000000, -0.0002831800000000 ] - [ -0.0007831800000000, -0.0020465700000000, 0.0024334200000000 ] - [ 0.0042503800000000, 0.0017326900000000, -0.0024235500000000 ] - [ -0.0004125200000000, -0.0023495000000000, -0.0014435100000000 ] - [ 0.0002897000000000, 0.0006767700000000, 0.0002831800000000 ] - [ -0.0003121000000000, -0.0001214700000000, -0.0003684100000000 ] - [ 0.0002971700000000, 0.0001446300000000, 0.0001890300000000 ] - [ -0.0001663500000000, -0.0002233900000000, 0.0000830500000000 ] - [ 0.0001648900000000, 0.0001209600000000, -0.0000570000000000 ] - [ -0.0008253100000000, 0.0008616200000000, -0.0007791600000000 ] - [ 0.0009832000000000, -0.0005171200000000, 0.0007142300000000 ] - [ 0.0007263300000000, -0.0004842600000000, -0.0006354700000000 ] - [ -0.0004232300000000, 0.0006883700000000, 0.0008983400000000 ] - [ -0.0008253100000000, 0.0008616200000000, 0.0007791600000000 ] - [ 0.0009832000000000, -0.0005171200000000, -0.0007142300000000 ] - [ 0.0007263300000000, -0.0004842600000000, 0.0006354700000000 ] - [ -0.0004232300000000, 0.0006883700000000, -0.0008983400000000 ] - [ -0.0001456900000000, -0.0000475600000000, 0.0000000000000000 ] - [ 0.0001561200000000, -0.0000487500000000, 0.0000000000000000 ] - [ 0.0000053100000000, -0.0000463500000000, 0.0000000000000000 ] - [ 0.0000012200000000, 0.0001226600000000, 0.0000000000000000 ] - [ -0.0054074100000000, 0.0017651000000000, 0.0000000000000000 ] - [ 0.0018880800000000, -0.0011397700000000, 0.0000000000000000 ] - [ 0.0037629200000000, -0.0029020500000000, 0.0000000000000000 ] - [ -0.0013933600000000, 0.0060905800000000, 0.0000000000000000 ] - [ -0.0004104800000000, -0.0000666900000000, 0.0005044000000000 ] - [ 0.0003675000000000, 0.0000859500000000, -0.0000938300000000 ] - [ -0.0001682000000000, -0.0001846200000000, 0.0001235800000000 ] - [ 0.0001304700000000, 0.0002653400000000, 0.0000955200000000 ] - [ -0.0359682600000000, 0.0068447200000000, 0.0073344200000000 ] - [ 0.0052483400000000, 0.0015424200000000, 0.0017773400000000 ] - [ -0.0004724300000000, -0.0037701500000000, 0.0011718500000000 ] - [ 0.0000949700000000, 0.0017586300000000, -0.0003353000000000 ] - [ -0.0359682600000000, 0.0068447200000000, -0.0073344200000000 ] - [ 0.0052483400000000, 0.0015424200000000, -0.0017773400000000 ] - [ -0.0004724300000000, -0.0037701500000000, -0.0011718500000000 ] - [ 0.0000949700000000, 0.0017586300000000, 0.0003353000000000 ] - [ -0.0004104800000000, -0.0000666900000000, -0.0005044000000000 ] - [ 0.0003675000000000, 0.0000859500000000, 0.0000938300000000 ] - [ -0.0001682000000000, -0.0001846200000000, -0.0001235800000000 ] - [ 0.0001304700000000, 0.0002653400000000, -0.0000955200000000 ] - [ -0.0000592200000000, 0.0000991600000000, 0.0004247800000000 ] - [ -0.0002130800000000, 0.0000105200000000, -0.0003313100000000 ] - [ 0.0000735500000000, 0.0000075900000000, 0.0000927500000000 ] - [ -0.0002290600000000, 0.0000606300000000, -0.0001232400000000 ] - [ -0.0019903900000000, 0.0025549600000000, -0.0034230000000000 ] - [ -0.0011418600000000, -0.0013679000000000, 0.0012373500000000 ] - [ 0.0015596200000000, 0.0008306300000000, 0.0004934000000000 ] - [ -0.0004687800000000, -0.0002144700000000, -0.0000851500000000 ] - [ 0.0001565000000000, -0.0001378900000000, 0.0002900600000000 ] - [ -0.0001549500000000, -0.0001225600000000, -0.0002262700000000 ] - [ -0.0000162600000000, 0.0001053300000000, 0.0001119000000000 ] - [ 0.0000183000000000, -0.0004911000000000, -0.0003657000000000 ] - [ 0.0022508500000000, -0.0025189000000000, -0.0068705300000000 ] - [ -0.0024466100000000, 0.0002718000000000, 0.0005197800000000 ] - [ -0.0002698400000000, 0.0011052600000000, 0.0000393600000000 ] - [ 0.0003062400000000, -0.0007872700000000, 0.0004972900000000 ] - [ 0.0005056800000000, 0.0001484700000000, -0.0000515000000000 ] - [ -0.0002360900000000, -0.0000490700000000, 0.0000783900000000 ] - [ 0.0001748000000000, 0.0001905000000000, -0.0001706200000000 ] - [ 0.0000118900000000, -0.0001020400000000, 0.0000915500000000 ] - [ 0.0060939600000000, -0.0031969200000000, 0.0029293800000000 ] - [ -0.0016651200000000, -0.0001335300000000, 0.0001240000000000 ] - [ -0.0008693500000000, 0.0018740000000000, 0.0002891300000000 ] - [ -0.0002700400000000, -0.0010841500000000, -0.0000153300000000 ] - [ -0.0019903900000000, 0.0025549600000000, 0.0034230000000000 ] - [ -0.0011418600000000, -0.0013679000000000, -0.0012373500000000 ] - [ 0.0015596200000000, 0.0008306300000000, -0.0004934000000000 ] - [ -0.0004687800000000, -0.0002144700000000, 0.0000851500000000 ] - [ -0.0000592200000000, 0.0000991600000000, -0.0004247800000000 ] - [ -0.0002130800000000, 0.0000105200000000, 0.0003313100000000 ] - [ 0.0000735500000000, 0.0000075900000000, -0.0000927500000000 ] - [ -0.0002290600000000, 0.0000606300000000, 0.0001232400000000 ] - [ 0.0022508500000000, -0.0025189000000000, 0.0068705300000000 ] - [ -0.0024466100000000, 0.0002718000000000, -0.0005197800000000 ] - [ -0.0002698400000000, 0.0011052600000000, -0.0000393600000000 ] - [ 0.0003062400000000, -0.0007872700000000, -0.0004972900000000 ] - [ 0.0001565000000000, -0.0001378900000000, -0.0002900600000000 ] - [ -0.0001549500000000, -0.0001225600000000, 0.0002262700000000 ] - [ -0.0000162600000000, 0.0001053300000000, -0.0001119000000000 ] - [ 0.0000183000000000, -0.0004911000000000, 0.0003657000000000 ] - [ 0.0060939600000000, -0.0031969200000000, -0.0029293800000000 ] - [ -0.0016651200000000, -0.0001335300000000, -0.0001240000000000 ] - [ -0.0008693500000000, 0.0018740000000000, -0.0002891300000000 ] - [ -0.0002700400000000, -0.0010841500000000, 0.0000153300000000 ] - [ 0.0005056800000000, 0.0001484700000000, 0.0000515000000000 ] - [ -0.0002360900000000, -0.0000490700000000, -0.0000783900000000 ] - [ 0.0001748000000000, 0.0001905000000000, 0.0001706200000000 ] - [ 0.0000118900000000, -0.0001020400000000, -0.0000915500000000 ] - [ 0.1041312500000000, -0.0279875600000000, 0.0000000000000000 ] - [ -0.0047486700000000, 0.0005507500000000, 0.0000000000000000 ] - [ -0.0013483900000000, 0.0025082400000000, 0.0000000000000000 ] - [ -0.0001525000000000, -0.0022703500000000, 0.0000000000000000 ] - [ 0.0000890300000000, 0.0000476700000000, 0.0000000000000000 ] - [ -0.0002628900000000, 0.0000433700000000, 0.0000000000000000 ] - [ -0.0000776800000000, 0.0001497500000000, 0.0000000000000000 ] - [ -0.0002046500000000, -0.0000137000000000, 0.0000000000000000 ] - [ -0.0021484400000000, 0.0164746900000000, 0.0000000000000000 ] - [ -0.0016779500000000, -0.0009270600000000, 0.0000000000000000 ] - [ -0.0007626400000000, 0.0067132200000000, 0.0000000000000000 ] - [ -0.0005701400000000, -0.0015810700000000, 0.0000000000000000 ] - [ 0.0001263700000000, -0.0000530500000000, 0.0000000000000000 ] - [ -0.0001149800000000, -0.0001490200000000, 0.0000000000000000 ] - [ 0.0000709100000000, -0.0000205100000000, 0.0000000000000000 ] - [ -0.0000603300000000, -0.0002468300000000, 0.0000000000000000 ] - [ -0.0311148800000000, 0.0000590000000000, 0.0000000000000000 ] - [ -0.0090294800000000, -0.0019196200000000, 0.0000000000000000 ] - [ 0.0005310700000000, 0.0009368500000000, 0.0000000000000000 ] - [ 0.0005329100000000, -0.0003429900000000, 0.0000000000000000 ] - [ 0.0000885000000000, 0.0000087700000000, 0.0000000000000000 ] - [ 0.0000900700000000, 0.0000736400000000, 0.0000000000000000 ] - [ 0.0000514500000000, 0.0000508600000000, 0.0000000000000000 ] - [ 0.0002316500000000, 0.0000783000000000, 0.0000000000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003494000000000, 0.0002017200000000, -0.0019238800000000 ] - [ 0.0002725300000000, -0.0000611300000000, -0.0007070000000000 ] - [ 0.0001892100000000, -0.0002054500000000, -0.0007070000000000 ] - [ -0.0001914400000000, 0.0001105300000000, -0.0006897800000000 ] - [ 0.0025392700000000, -0.0014660500000000, 0.0074351100000000 ] - [ -0.0026480600000000, -0.0001394100000000, 0.0014290900000000 ] - [ -0.0012033000000000, 0.0023629900000000, 0.0014290900000000 ] - [ 0.0001994900000000, -0.0001151800000000, 0.0008771800000000 ] - [ -0.0023380300000000, 0.0013498600000000, 0.0078213000000000 ] - [ 0.0026439100000000, 0.0001289400000000, 0.0015301800000000 ] - [ 0.0012103000000000, -0.0023541600000000, 0.0015301800000000 ] - [ -0.0001996500000000, 0.0001152700000000, 0.0009604300000000 ] - [ 0.0003526000000000, -0.0002035700000000, -0.0020020200000000 ] - [ -0.0002744000000000, 0.0000599500000000, -0.0007815000000000 ] - [ -0.0001891200000000, 0.0002076700000000, -0.0007815000000000 ] - [ 0.0001929600000000, -0.0001114100000000, -0.0007639100000000 ] - [ 0.0004870600000000, 0.0027257900000000, -0.0033826300000000 ] - [ -0.0006472100000000, 0.0003736600000000, -0.0008662400000000 ] - [ 0.0007286500000000, -0.0004206900000000, -0.0009569600000000 ] - [ -0.0021170700000000, -0.0017847000000000, -0.0033826300000000 ] - [ -0.0004820800000000, -0.0027137300000000, -0.0033771000000000 ] - [ 0.0006391400000000, -0.0003690100000000, -0.0008675400000000 ] - [ -0.0007283600000000, 0.0004205200000000, -0.0009664000000000 ] - [ 0.0021091200000000, 0.0017743500000000, -0.0033771000000000 ] - [ 0.0000006900000000, 0.0000003700000000, -0.0014000600000000 ] - [ -0.0000003400000000, 0.0000002000000000, -0.0009085400000000 ] - [ 0.0000004000000000, -0.0000002300000000, -0.0009331700000000 ] - [ 0.0000000200000000, -0.0000007800000000, -0.0014000600000000 ] - [ -0.0000033800000000, -0.0000105400000000, 0.0075683100000000 ] - [ -0.0000014500000000, 0.0000008400000000, 0.0020975600000000 ] - [ -0.0000124000000000, 0.0000071600000000, 0.0021268300000000 ] - [ 0.0000074400000000, 0.0000082000000000, 0.0075683100000000 ] - [ -0.0003997100000000, 0.0002307700000000, -0.0024874200000000 ] - [ 0.0004333700000000, -0.0000942300000000, -0.0016728200000000 ] - [ 0.0002982900000000, -0.0003281900000000, -0.0016728200000000 ] - [ -0.0003608500000000, 0.0002083400000000, -0.0018145600000000 ] - [ 0.0030804000000000, -0.0017784700000000, 0.0339582600000000 ] - [ -0.0011303600000000, -0.0002770900000000, 0.0035102600000000 ] - [ -0.0003252100000000, 0.0011174600000000, 0.0035102600000000 ] - [ 0.0005849000000000, -0.0003376900000000, 0.0028712000000000 ] - [ -0.0043748300000000, 0.0025258100000000, 0.0327504900000000 ] - [ 0.0011293400000000, 0.0002716200000000, 0.0037198200000000 ] - [ 0.0003294400000000, -0.0011138500000000, 0.0037198200000000 ] - [ -0.0005831200000000, 0.0003366600000000, 0.0030916000000000 ] - [ 0.0003960800000000, -0.0002286800000000, -0.0027238100000000 ] - [ -0.0004338600000000, 0.0000940200000000, -0.0019132500000000 ] - [ -0.0002983500000000, 0.0003287300000000, -0.0019132500000000 ] - [ 0.0003567600000000, -0.0002059800000000, -0.0020555000000000 ] - [ -0.0002833000000000, 0.0001635600000000, 0.0008452900000000 ] - [ 0.0005482800000000, -0.0000391900000000, 0.0012823200000000 ] - [ 0.0003080800000000, -0.0004552300000000, 0.0012823200000000 ] - [ -0.0001326800000000, 0.0000766000000000, 0.0005536600000000 ] - [ 0.0054077100000000, -0.0031221400000000, -0.0006768900000000 ] - [ -0.0018422600000000, -0.0008008600000000, -0.0013132600000000 ] - [ -0.0002275700000000, 0.0019958700000000, -0.0013132600000000 ] - [ 0.0001765600000000, -0.0001019400000000, -0.0005411000000000 ] - [ -0.0002544200000000, 0.0002858400000000, 0.0015174400000000 ] - [ 0.0002155400000000, -0.0000364600000000, 0.0006864800000000 ] - [ 0.0000309900000000, -0.0000957300000000, 0.0005311100000000 ] - [ -0.0000147700000000, 0.0007808800000000, 0.0013898200000000 ] - [ 0.0117767100000000, 0.0053911600000000, 0.0120088900000000 ] - [ -0.0015142300000000, -0.0002103000000000, -0.0008975500000000 ] - [ 0.0001269000000000, 0.0002742500000000, -0.0006266000000000 ] - [ -0.0004907900000000, -0.0010091500000000, -0.0012818000000000 ] - [ -0.0003747500000000, 0.0000774200000000, 0.0015174400000000 ] - [ 0.0000984000000000, 0.0000210200000000, 0.0005311100000000 ] - [ 0.0001393500000000, -0.0001684300000000, 0.0006864800000000 ] - [ -0.0006836500000000, -0.0003776500000000, 0.0013898200000000 ] - [ 0.0012194800000000, -0.0128945100000000, 0.0120088900000000 ] - [ -0.0001740500000000, -0.0002470200000000, -0.0006266000000000 ] - [ -0.0005749900000000, 0.0014165100000000, -0.0008975500000000 ] - [ 0.0006285500000000, 0.0009296100000000, -0.0012818000000000 ] - [ -0.0052517000000000, 0.0030320700000000, -0.0007431900000000 ] - [ 0.0020042300000000, 0.0007178900000000, -0.0013592300000000 ] - [ 0.0003804000000000, -0.0020946600000000, -0.0013592300000000 ] - [ -0.0000185200000000, 0.0000106900000000, -0.0005795000000000 ] - [ 0.0001303000000000, -0.0000752300000000, 0.0008796200000000 ] - [ -0.0007051500000000, 0.0001287800000000, 0.0013164700000000 ] - [ -0.0004641000000000, 0.0005462900000000, 0.0013164700000000 ] - [ -0.0000209500000000, 0.0000120900000000, 0.0005844300000000 ] - [ -0.0119559800000000, -0.0053288500000000, 0.0121559400000000 ] - [ 0.0015295700000000, 0.0003940400000000, -0.0009416100000000 ] - [ -0.0001286500000000, -0.0001017600000000, -0.0006661000000000 ] - [ 0.0004900000000000, 0.0011902500000000, -0.0013273000000000 ] - [ 0.0002575300000000, -0.0004612000000000, 0.0015531500000000 ] - [ -0.0002139300000000, -0.0001381300000000, 0.0007184000000000 ] - [ -0.0000288300000000, -0.0000809400000000, 0.0005640700000000 ] - [ 0.0000170300000000, -0.0009592500000000, 0.0014251100000000 ] - [ -0.0013630700000000, 0.0130186100000000, 0.0121559400000000 ] - [ 0.0000238000000000, 0.0001622900000000, -0.0006661000000000 ] - [ 0.0004235400000000, -0.0015216700000000, -0.0009416100000000 ] - [ -0.0007857800000000, -0.0010194800000000, -0.0013273000000000 ] - [ 0.0005281800000000, 0.0000075700000000, 0.0015531500000000 ] - [ 0.0000556800000000, 0.0000654400000000, 0.0005640700000000 ] - [ 0.0000126600000000, 0.0002543400000000, 0.0007184000000000 ] - [ 0.0008392500000000, 0.0004648800000000, 0.0014251100000000 ] - [ 0.0012375200000000, -0.0007144800000000, -0.1072378900000000 ] - [ 0.0001024400000000, -0.0000568400000000, -0.0018744700000000 ] - [ 0.0001004500000000, -0.0000603000000000, -0.0018744700000000 ] - [ 0.0001018000000000, -0.0000587700000000, -0.0018170500000000 ] - [ -0.0000995900000000, 0.0000575000000000, 0.0015934400000000 ] - [ -0.0000991400000000, 0.0000573300000000, 0.0008447600000000 ] - [ -0.0000992200000000, 0.0000571900000000, 0.0008447600000000 ] - [ -0.0000998900000000, 0.0000576700000000, 0.0014674200000000 ] - [ 0.0000444500000000, 0.0000457900000000, -0.0113732300000000 ] - [ -0.0000011100000000, 0.0001138500000000, -0.0017153800000000 ] - [ -0.0000097600000000, 0.0001313400000000, -0.0042607700000000 ] - [ 0.0000020800000000, 0.0001166200000000, -0.0017154000000000 ] - [ 0.0000008900000000, -0.0001150400000000, 0.0012383000000000 ] - [ 0.0000003200000000, -0.0001151900000000, 0.0010392700000000 ] - [ 0.0000002200000000, -0.0001140000000000, 0.0012382100000000 ] - [ 0.0000010900000000, -0.0001146700000000, 0.0011404500000000 ] - [ -0.0000174300000000, -0.0000613900000000, -0.0113732300000000 ] - [ -0.0001186200000000, -0.0000572200000000, -0.0042607700000000 ] - [ -0.0000991600000000, -0.0000559600000000, -0.0017153800000000 ] - [ -0.0000999500000000, -0.0000601100000000, -0.0017154000000000 ] - [ 0.0001000700000000, 0.0000567500000000, 0.0012383000000000 ] - [ 0.0000988400000000, 0.0000568100000000, 0.0012382100000000 ] - [ 0.0000999200000000, 0.0000573200000000, 0.0010392700000000 ] - [ 0.0000998500000000, 0.0000563900000000, 0.0011404500000000 ]