# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cea96a7d-e3d8-4f0c-b179-87a14b273167/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 H3BrO / Cm (8) / materials id 625521](https://mdr.nims.go.jp/datasets/63ffac6d-2cc5-47d7-b7c4-9b33117de345) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.529743360000000, -2.485015845000000, -0.019618910000000 ] # a - [ 3.529743360000000, 2.485015845000000, -0.019618910000000 ] # b - [ -1.758665010000000, 0.000000000000000, 3.942714230000000 ] # c points: - symbol: H # 1 coordinates: [ 0.310167120000000, 0.310167120000000, 0.346041400000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.310150040000000, 0.649713120000000, 0.685631920000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.649713120000000, 0.310150040000000, 0.685631920000000 ] mass: 1.007940 - symbol: Br # 4 coordinates: [ 0.012274690000000, 0.012274690000000, 0.983478940000000 ] mass: 79.904000 - symbol: O # 5 coordinates: [ 0.459114060000000, 0.459114060000000, 0.536673980000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.142005424387381, -0.201205960519741, 0.063342143643083 ] # a* - [ 0.142005424387381, 0.201205960519741, 0.063342143643083 ] # b* - [ 0.001413235389656, 0.000000000000000, 0.254262761425314 ] # c*unit_cell: lattice: - [ 7.059486720000000, 0.000000000000000, -0.039237820000000 ] # a - [ 0.000000000000000, 4.970031690000000, 0.000000000000000 ] # b - [ -1.758665010000000, 0.000000000000000, 3.942714230000000 ] # c points: - symbol: H # 1 coordinates: [ 0.310167120000000, 0.000000000000000, 0.346041400000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.479931580000000, 0.169781540000000, 0.685631920000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.479931580000000, 0.830218460000000, 0.685631920000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.810167120000000, 0.500000000000000, 0.346041400000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.979931580000000, 0.669781540000000, 0.685631920000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 6 coordinates: [ 0.979931580000000, 0.330218460000000, 0.685631920000000 ] mass: 1.007940 reduced_to: 3 - symbol: Br # 7 coordinates: [ 0.012274690000000, 0.000000000000000, 0.983478940000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.512274690000000, 0.500000000000000, 0.983478940000000 ] mass: 79.904000 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.459114060000000, 0.000000000000000, 0.536673980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.959114060000000, 0.500000000000000, 0.536673980000000 ] mass: 15.999400 reduced_to: 9supercell: lattice: - [ 14.118973440000000, 0.000000000000000, -0.078475640000000 ] # a - [ 0.000000000000000, 9.940063380000000, 0.000000000000000 ] # b - [ -5.275995030000001, 0.000000000000000, 11.828142690000000 ] # c points: - symbol: H # 1 coordinates: [ 0.155083560000000, 0.000000000000000, 0.115347133333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.655083560000000, 0.000000000000000, 0.115347133333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.155083560000000, 0.500000000000000, 0.115347133333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.655083560000000, 0.500000000000000, 0.115347133333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.155083560000000, 0.000000000000000, 0.448680466666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.655083560000000, 0.000000000000000, 0.448680466666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.155083560000000, 0.500000000000000, 0.448680466666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.655083560000000, 0.500000000000000, 0.448680466666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.155083560000000, 0.000000000000000, 0.782013800000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.655083560000000, 0.000000000000000, 0.782013800000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 11 coordinates: [ 0.155083560000000, 0.500000000000000, 0.782013800000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 12 coordinates: [ 0.655083560000000, 0.500000000000000, 0.782013800000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 13 coordinates: [ 0.239965790000000, 0.084890770000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.739965790000000, 0.084890770000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.239965790000000, 0.584890770000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.739965790000000, 0.584890770000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.239965790000000, 0.084890770000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 13 - symbol: H # 18 coordinates: [ 0.739965790000000, 0.084890770000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 13 - symbol: H # 19 coordinates: [ 0.239965790000000, 0.584890770000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.739965790000000, 0.584890770000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 13 - symbol: H # 21 coordinates: [ 0.239965790000000, 0.084890770000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 22 coordinates: [ 0.739965790000000, 0.084890770000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 23 coordinates: [ 0.239965790000000, 0.584890770000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 24 coordinates: [ 0.739965790000000, 0.584890770000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 25 coordinates: [ 0.239965790000000, 0.415109230000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.739965790000000, 0.415109230000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.239965790000000, 0.915109230000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.739965790000000, 0.915109230000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.239965790000000, 0.415109230000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.739965790000000, 0.415109230000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.239965790000000, 0.915109230000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.739965790000000, 0.915109230000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.239965790000000, 0.415109230000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 34 coordinates: [ 0.739965790000000, 0.415109230000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 35 coordinates: [ 0.239965790000000, 0.915109230000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 36 coordinates: [ 0.739965790000000, 0.915109230000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 37 coordinates: [ 0.405083560000000, 0.250000000000000, 0.115347133333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 38 coordinates: [ 0.905083560000000, 0.250000000000000, 0.115347133333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 39 coordinates: [ 0.405083560000000, 0.750000000000000, 0.115347133333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 40 coordinates: [ 0.905083560000000, 0.750000000000000, 0.115347133333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 41 coordinates: [ 0.405083560000000, 0.250000000000000, 0.448680466666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 42 coordinates: [ 0.905083560000000, 0.250000000000000, 0.448680466666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 43 coordinates: [ 0.405083560000000, 0.750000000000000, 0.448680466666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 44 coordinates: [ 0.905083560000000, 0.750000000000000, 0.448680466666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 45 coordinates: [ 0.405083560000000, 0.250000000000000, 0.782013800000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 46 coordinates: [ 0.905083560000000, 0.250000000000000, 0.782013800000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 47 coordinates: [ 0.405083560000000, 0.750000000000000, 0.782013800000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 48 coordinates: [ 0.905083560000000, 0.750000000000000, 0.782013800000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 49 coordinates: [ 0.489965790000000, 0.334890770000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 13 - symbol: H # 50 coordinates: [ 0.989965790000000, 0.334890770000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 13 - symbol: H # 51 coordinates: [ 0.489965790000000, 0.834890770000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 13 - symbol: H # 52 coordinates: [ 0.989965790000000, 0.834890770000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 13 - symbol: H # 53 coordinates: [ 0.489965790000000, 0.334890770000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 13 - symbol: H # 54 coordinates: [ 0.989965790000000, 0.334890770000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 13 - symbol: H # 55 coordinates: [ 0.489965790000000, 0.834890770000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 13 - symbol: H # 56 coordinates: [ 0.989965790000000, 0.834890770000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 13 - symbol: H # 57 coordinates: [ 0.489965790000000, 0.334890770000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 58 coordinates: [ 0.989965790000000, 0.334890770000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 59 coordinates: [ 0.489965790000000, 0.834890770000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 60 coordinates: [ 0.989965790000000, 0.834890770000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 61 coordinates: [ 0.489965790000000, 0.165109230000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 25 - symbol: H # 62 coordinates: [ 0.989965790000000, 0.165109230000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 25 - symbol: H # 63 coordinates: [ 0.489965790000000, 0.665109230000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 25 - symbol: H # 64 coordinates: [ 0.989965790000000, 0.665109230000000, 0.228543973333333 ] mass: 1.007940 reduced_to: 25 - symbol: H # 65 coordinates: [ 0.489965790000000, 0.165109230000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 25 - symbol: H # 66 coordinates: [ 0.989965790000000, 0.165109230000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 25 - symbol: H # 67 coordinates: [ 0.489965790000000, 0.665109230000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 25 - symbol: H # 68 coordinates: [ 0.989965790000000, 0.665109230000000, 0.561877306666667 ] mass: 1.007940 reduced_to: 25 - symbol: H # 69 coordinates: [ 0.489965790000000, 0.165109230000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 70 coordinates: [ 0.989965790000000, 0.165109230000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 71 coordinates: [ 0.489965790000000, 0.665109230000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 72 coordinates: [ 0.989965790000000, 0.665109230000000, 0.895210640000000 ] mass: 1.007940 reduced_to: 25 - symbol: Br # 73 coordinates: [ 0.006137345000000, 0.000000000000000, 0.327826313333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.506137345000000, 0.000000000000000, 0.327826313333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.006137345000000, 0.500000000000000, 0.327826313333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.506137345000000, 0.500000000000000, 0.327826313333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.006137345000000, 0.000000000000000, 0.661159646666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.506137345000000, 0.000000000000000, 0.661159646666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.006137345000000, 0.500000000000000, 0.661159646666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.506137345000000, 0.500000000000000, 0.661159646666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.006137345000000, 0.000000000000000, 0.994492980000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 82 coordinates: [ 0.506137345000000, 0.000000000000000, 0.994492980000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 83 coordinates: [ 0.006137345000000, 0.500000000000000, 0.994492980000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 84 coordinates: [ 0.506137345000000, 0.500000000000000, 0.994492980000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 85 coordinates: [ 0.256137345000000, 0.250000000000000, 0.327826313333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 86 coordinates: [ 0.756137345000000, 0.250000000000000, 0.327826313333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 87 coordinates: [ 0.256137345000000, 0.750000000000000, 0.327826313333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 88 coordinates: [ 0.756137345000000, 0.750000000000000, 0.327826313333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 89 coordinates: [ 0.256137345000000, 0.250000000000000, 0.661159646666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 90 coordinates: [ 0.756137345000000, 0.250000000000000, 0.661159646666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 91 coordinates: [ 0.256137345000000, 0.750000000000000, 0.661159646666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 92 coordinates: [ 0.756137345000000, 0.750000000000000, 0.661159646666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 93 coordinates: [ 0.256137345000000, 0.250000000000000, 0.994492980000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 94 coordinates: [ 0.756137345000000, 0.250000000000000, 0.994492980000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 95 coordinates: [ 0.256137345000000, 0.750000000000000, 0.994492980000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 96 coordinates: [ 0.756137345000000, 0.750000000000000, 0.994492980000000 ] mass: 79.904000 reduced_to: 73 - symbol: O # 97 coordinates: [ 0.229557030000000, 0.000000000000000, 0.178891326666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.729557030000000, 0.000000000000000, 0.178891326666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.229557030000000, 0.500000000000000, 0.178891326666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.729557030000000, 0.500000000000000, 0.178891326666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.229557030000000, 0.000000000000000, 0.512224660000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.729557030000000, 0.000000000000000, 0.512224660000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.229557030000000, 0.500000000000000, 0.512224660000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.729557030000000, 0.500000000000000, 0.512224660000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.229557030000000, 0.000000000000000, 0.845557993333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.729557030000000, 0.000000000000000, 0.845557993333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.229557030000000, 0.500000000000000, 0.845557993333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.729557030000000, 0.500000000000000, 0.845557993333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.479557030000000, 0.250000000000000, 0.178891326666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 110 coordinates: [ 0.979557030000000, 0.250000000000000, 0.178891326666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 111 coordinates: [ 0.479557030000000, 0.750000000000000, 0.178891326666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 112 coordinates: [ 0.979557030000000, 0.750000000000000, 0.178891326666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 113 coordinates: [ 0.479557030000000, 0.250000000000000, 0.512224660000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 114 coordinates: [ 0.979557030000000, 0.250000000000000, 0.512224660000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 115 coordinates: [ 0.479557030000000, 0.750000000000000, 0.512224660000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 116 coordinates: [ 0.979557030000000, 0.750000000000000, 0.512224660000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 117 coordinates: [ 0.479557030000000, 0.250000000000000, 0.845557993333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 118 coordinates: [ 0.979557030000000, 0.250000000000000, 0.845557993333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 119 coordinates: [ 0.479557030000000, 0.750000000000000, 0.845557993333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 120 coordinates: [ 0.979557030000000, 0.750000000000000, 0.845557993333333 ] mass: 15.999400 reduced_to: 97born_effective_charge:- # 1 (H) - [ 1.002726040000000, -0.000000000000000, 0.815354510000000 ] - [ 0.000000000000000, 0.133011240000000, 0.000000000000000 ] - [ 0.932539850000000, -0.000000000000000, 1.349963230000000 ]- # 2 (H) - [ 0.268486990000000, 0.015786350000000, -0.051227330000000 ] - [ -0.076780640000000, 1.493418470000000, 0.896550020000000 ] - [ -0.109863610000000, 0.854694090000000, 0.723976530000000 ]- # 3 (H) - [ 0.268486990000000, -0.015786350000000, -0.051227330000000 ] - [ 0.076780640000000, 1.493418470000000, -0.896550020000000 ] - [ -0.109863610000000, -0.854694090000000, 0.723976530000000 ]- # 4 (Br) - [ -0.738605480000000, -0.000000000000000, -0.214286260000000 ] - [ 0.000000000000000, -1.214189430000000, -0.000000000000000 ] - [ -0.214336030000000, 0.000000000000000, -1.117527920000000 ]- # 5 (O) - [ -0.801094550000000, -0.000000000000000, -0.498613590000000 ] - [ 0.000000000000000, -1.905658760000000, -0.000000000000000 ] - [ -0.498476610000000, 0.000000000000000, -1.680388380000000 ]dielectric_constant: - [ 2.467041810000000, 0.000000000000000, 0.154820350000000 ] - [ 0.000000000000000, 2.811417040000000, 0.000000000000000 ] - [ 0.154811490000000, 0.000000000000000, 2.741623580000000 ]displacements:- atom: 1 displacement: [ 0.0099998455373676, 0.0000000000000000, -0.0000555808311264 ] forces: - [ -0.1300548100000000, 0.0000000000000000, -0.1163351900000000 ] - [ 0.0001098100000000, 0.0000000000000000, 0.0000663300000000 ] - [ -0.0018412300000000, 0.0000000000000000, -0.0016622700000000 ] - [ 0.0000525500000000, 0.0000000000000000, 0.0000121200000000 ] - [ -0.0013806500000000, 0.0000000000000000, -0.0007319200000000 ] - [ 0.0006907200000000, 0.0000000000000000, 0.0009642900000000 ] - [ -0.0011269400000000, 0.0000000000000000, -0.0005363800000000 ] - [ 0.0003164200000000, 0.0000000000000000, 0.0005130200000000 ] - [ -0.0013856400000000, 0.0000000000000000, -0.0009681200000000 ] - [ 0.0006932000000000, 0.0000000000000000, 0.0011252300000000 ] - [ -0.0011327500000000, 0.0000000000000000, -0.0009445000000000 ] - [ 0.0003157900000000, 0.0000000000000000, 0.0004207000000000 ] - [ -0.0038286300000000, 0.0113335100000000, -0.0016000200000000 ] - [ 0.0003443500000000, 0.0002331100000000, -0.0006096100000000 ] - [ 0.0004042700000000, -0.0007331700000000, -0.0014679300000000 ] - [ 0.0002810100000000, 0.0002658400000000, -0.0005967100000000 ] - [ 0.0001651600000000, 0.0002135300000000, -0.0003938000000000 ] - [ 0.0002233700000000, 0.0007356500000000, -0.0001414000000000 ] - [ 0.0001540000000000, 0.0003780700000000, -0.0002550900000000 ] - [ 0.0001686600000000, 0.0007646800000000, -0.0002023500000000 ] - [ 0.0002865700000000, -0.0002756500000000, -0.0012198500000000 ] - [ 0.0009967500000000, -0.0002187400000000, -0.0006494300000000 ] - [ 0.0002593200000000, -0.0007071000000000, -0.0011446200000000 ] - [ 0.0002349800000000, 0.0005956400000000, -0.0002946500000000 ] - [ 0.0004042700000000, 0.0007331700000000, -0.0014679300000000 ] - [ 0.0002810100000000, -0.0002658400000000, -0.0005967100000000 ] - [ -0.0038286300000000, -0.0113335100000000, -0.0016000200000000 ] - [ 0.0003443500000000, -0.0002331100000000, -0.0006096100000000 ] - [ 0.0001540000000000, -0.0003780700000000, -0.0002550900000000 ] - [ 0.0001686600000000, -0.0007646800000000, -0.0002023500000000 ] - [ 0.0001651600000000, -0.0002135300000000, -0.0003938000000000 ] - [ 0.0002233700000000, -0.0007356500000000, -0.0001414000000000 ] - [ 0.0002593200000000, 0.0007071000000000, -0.0011446200000000 ] - [ 0.0002349800000000, -0.0005956400000000, -0.0002946500000000 ] - [ 0.0002865700000000, 0.0002756500000000, -0.0012198500000000 ] - [ 0.0009967500000000, 0.0002187400000000, -0.0006494300000000 ] - [ -0.0000077900000000, 0.0001351400000000, -0.0002146400000000 ] - [ -0.0000128200000000, -0.0003031300000000, -0.0005474500000000 ] - [ -0.0000077900000000, -0.0001351400000000, -0.0002146400000000 ] - [ -0.0000128200000000, 0.0003031300000000, -0.0005474500000000 ] - [ 0.0007488800000000, -0.0000639400000000, 0.0009382800000000 ] - [ -0.0001857900000000, -0.0000242800000000, -0.0000169800000000 ] - [ 0.0007488800000000, 0.0000639400000000, 0.0009382800000000 ] - [ -0.0001857900000000, 0.0000242800000000, -0.0000169800000000 ] - [ -0.0001868400000000, -0.0000029200000000, -0.0000988300000000 ] - [ 0.0007533400000000, -0.0001834600000000, 0.0013112300000000 ] - [ -0.0001868400000000, 0.0000029200000000, -0.0000988300000000 ] - [ 0.0007533400000000, 0.0001834600000000, 0.0013112300000000 ] - [ 0.0003531700000000, 0.0004582500000000, -0.0004273700000000 ] - [ 0.0000404400000000, -0.0005054900000000, -0.0010848900000000 ] - [ 0.0005081500000000, 0.0000427000000000, -0.0006207000000000 ] - [ 0.0004539700000000, 0.0002425700000000, -0.0012359800000000 ] - [ 0.0003270800000000, 0.0006478100000000, -0.0001981100000000 ] - [ 0.0001697400000000, 0.0002247700000000, -0.0005110200000000 ] - [ 0.0002615200000000, 0.0007158000000000, -0.0001274900000000 ] - [ 0.0001795300000000, 0.0007131800000000, -0.0002744800000000 ] - [ 0.0003638000000000, 0.0002137000000000, -0.0005263100000000 ] - [ 0.0001598200000000, -0.0011581400000000, -0.0015343800000000 ] - [ 0.0003652400000000, 0.0001757200000000, -0.0005600900000000 ] - [ -0.0016240800000000, 0.0064027600000000, 0.0025219600000000 ] - [ 0.0005081500000000, -0.0000427000000000, -0.0006207000000000 ] - [ 0.0004539700000000, -0.0002425700000000, -0.0012359800000000 ] - [ 0.0003531700000000, -0.0004582500000000, -0.0004273700000000 ] - [ 0.0000404400000000, 0.0005054900000000, -0.0010848900000000 ] - [ 0.0002615200000000, -0.0007158000000000, -0.0001274900000000 ] - [ 0.0001795300000000, -0.0007131800000000, -0.0002744800000000 ] - [ 0.0003270800000000, -0.0006478100000000, -0.0001981100000000 ] - [ 0.0001697400000000, -0.0002247700000000, -0.0005110200000000 ] - [ 0.0003652400000000, -0.0001757200000000, -0.0005600900000000 ] - [ -0.0016240800000000, -0.0064027600000000, 0.0025219600000000 ] - [ 0.0003638000000000, -0.0002137000000000, -0.0005263100000000 ] - [ 0.0001598200000000, 0.0011581400000000, -0.0015343800000000 ] - [ -0.0002986300000000, 0.0000000000000000, 0.0012432500000000 ] - [ -0.0011958700000000, 0.0000000000000000, 0.0000447600000000 ] - [ -0.0001919800000000, 0.0000000000000000, 0.0009817500000000 ] - [ -0.0009302100000000, 0.0000000000000000, 0.0001248700000000 ] - [ 0.0000016800000000, 0.0000000000000000, 0.0002328500000000 ] - [ -0.0009984400000000, 0.0000000000000000, -0.0002908900000000 ] - [ -0.0001689600000000, 0.0000000000000000, 0.0005843800000000 ] - [ -0.0008368300000000, 0.0000000000000000, -0.0000301600000000 ] - [ -0.0013179900000000, 0.0000000000000000, -0.0091511000000000 ] - [ -0.0008946900000000, 0.0000000000000000, 0.0004108400000000 ] - [ -0.0000086300000000, 0.0000000000000000, 0.0015113200000000 ] - [ -0.0008425400000000, 0.0000000000000000, 0.0003660100000000 ] - [ -0.0001759400000000, -0.0040049400000000, -0.0017796700000000 ] - [ -0.0007063000000000, 0.0000151300000000, 0.0003930800000000 ] - [ -0.0001759400000000, 0.0040049400000000, -0.0017796700000000 ] - [ -0.0007063000000000, -0.0000151300000000, 0.0003930800000000 ] - [ -0.0004849500000000, 0.0000799900000000, 0.0002852900000000 ] - [ -0.0009617500000000, 0.0001196600000000, -0.0003652100000000 ] - [ -0.0004849500000000, -0.0000799900000000, 0.0002852900000000 ] - [ -0.0009617500000000, -0.0001196600000000, -0.0003652100000000 ] - [ -0.0006064300000000, -0.0005591800000000, 0.0012377200000000 ] - [ -0.0009687300000000, 0.0004514600000000, 0.0004961100000000 ] - [ -0.0006064300000000, 0.0005591800000000, 0.0012377200000000 ] - [ -0.0009687300000000, -0.0004514600000000, 0.0004961100000000 ] - [ 0.1391478000000000, 0.0000000000000000, 0.1313387500000000 ] - [ 0.0000711700000000, 0.0000000000000000, 0.0007392100000000 ] - [ 0.0010599100000000, 0.0000000000000000, 0.0027571100000000 ] - [ 0.0001590900000000, 0.0000000000000000, 0.0007666200000000 ] - [ 0.0009930500000000, 0.0000000000000000, 0.0010236000000000 ] - [ -0.0002200700000000, 0.0000000000000000, -0.0003149100000000 ] - [ 0.0008887400000000, 0.0000000000000000, 0.0006761500000000 ] - [ 0.0001022000000000, 0.0000000000000000, -0.0000323800000000 ] - [ 0.0009398900000000, 0.0000000000000000, 0.0018038000000000 ] - [ -0.0011155900000000, 0.0000000000000000, -0.0000727800000000 ] - [ 0.0007296100000000, 0.0000000000000000, 0.0021387800000000 ] - [ 0.0000539000000000, 0.0000000000000000, 0.0001471200000000 ] - [ 0.0001999900000000, -0.0002227000000000, 0.0008397200000000 ] - [ 0.0002970300000000, 0.0006296100000000, 0.0017275000000000 ] - [ 0.0001999900000000, 0.0002227000000000, 0.0008397200000000 ] - [ 0.0002970300000000, -0.0006296100000000, 0.0017275000000000 ] - [ -0.0002517700000000, 0.0000667400000000, -0.0002746500000000 ] - [ 0.0003828500000000, 0.0003100900000000, 0.0005446000000000 ] - [ -0.0002517700000000, -0.0000667400000000, -0.0002746500000000 ] - [ 0.0003828500000000, -0.0003100900000000, 0.0005446000000000 ] - [ 0.0002143200000000, -0.0000234700000000, 0.0007615900000000 ] - [ 0.0005129400000000, 0.0045421400000000, -0.0015445200000000 ] - [ 0.0002143200000000, 0.0000234700000000, 0.0007615900000000 ] - [ 0.0005129400000000, -0.0045421400000000, -0.0015445200000000 ]- atom: 1 displacement: [ -0.0099998455373676, 0.0000000000000000, 0.0000555808311264 ] forces: - [ 0.1244946300000000, 0.0000000000000000, 0.1071791400000000 ] - [ -0.0007947400000000, 0.0000000000000000, -0.0004825200000000 ] - [ 0.0011884100000000, 0.0000000000000000, 0.0012773800000000 ] - [ -0.0007361600000000, 0.0000000000000000, -0.0004265100000000 ] - [ 0.0007175600000000, 0.0000000000000000, 0.0003209700000000 ] - [ -0.0013955800000000, 0.0000000000000000, -0.0014103600000000 ] - [ 0.0004608100000000, 0.0000000000000000, 0.0001247100000000 ] - [ -0.0010104800000000, 0.0000000000000000, -0.0009456000000000 ] - [ 0.0007171300000000, 0.0000000000000000, 0.0005567700000000 ] - [ -0.0013936400000000, 0.0000000000000000, -0.0015655500000000 ] - [ 0.0004597400000000, 0.0000000000000000, 0.0005328100000000 ] - [ -0.0010104500000000, 0.0000000000000000, -0.0008508000000000 ] - [ 0.0043203400000000, -0.0110322300000000, 0.0003025100000000 ] - [ 0.0001417500000000, 0.0002449800000000, -0.0004481100000000 ] - [ 0.0000796300000000, 0.0012320100000000, 0.0004268500000000 ] - [ 0.0002055500000000, 0.0002109800000000, -0.0004619600000000 ] - [ 0.0003241300000000, 0.0002596900000000, -0.0006725500000000 ] - [ 0.0002644200000000, -0.0002704100000000, -0.0009281100000000 ] - [ 0.0003356500000000, 0.0000942600000000, -0.0008124800000000 ] - [ 0.0003201300000000, -0.0002974700000000, -0.0008649400000000 ] - [ 0.0002049900000000, 0.0007619200000000, 0.0001613100000000 ] - [ -0.0005180400000000, 0.0007022500000000, -0.0004083000000000 ] - [ 0.0002290400000000, 0.0011868800000000, 0.0000839100000000 ] - [ 0.0002520100000000, -0.0001227700000000, -0.0007686700000000 ] - [ 0.0000796300000000, -0.0012320100000000, 0.0004268500000000 ] - [ 0.0002055500000000, -0.0002109800000000, -0.0004619600000000 ] - [ 0.0043203400000000, 0.0110322300000000, 0.0003025100000000 ] - [ 0.0001417500000000, -0.0002449800000000, -0.0004481100000000 ] - [ 0.0003356500000000, -0.0000942600000000, -0.0008124800000000 ] - [ 0.0003201300000000, 0.0002974700000000, -0.0008649400000000 ] - [ 0.0003241300000000, -0.0002596900000000, -0.0006725500000000 ] - [ 0.0002644200000000, 0.0002704100000000, -0.0009281100000000 ] - [ 0.0002290400000000, -0.0011868800000000, 0.0000839100000000 ] - [ 0.0002520100000000, 0.0001227700000000, -0.0007686700000000 ] - [ 0.0002049900000000, -0.0007619200000000, 0.0001613100000000 ] - [ -0.0005180400000000, -0.0007022500000000, -0.0004083000000000 ] - [ -0.0006636400000000, -0.0001364800000000, -0.0001854900000000 ] - [ -0.0006662300000000, 0.0003071800000000, 0.0001447400000000 ] - [ -0.0006636400000000, 0.0001364800000000, -0.0001854900000000 ] - [ -0.0006662300000000, -0.0003071800000000, 0.0001447400000000 ] - [ -0.0014516600000000, 0.0000654500000000, -0.0013795400000000 ] - [ -0.0004972700000000, 0.0000243500000000, -0.0004052200000000 ] - [ -0.0014516600000000, -0.0000654500000000, -0.0013795400000000 ] - [ -0.0004972700000000, -0.0000243500000000, -0.0004052200000000 ] - [ -0.0004962600000000, 0.0000029900000000, -0.0003210300000000 ] - [ -0.0014528200000000, 0.0001866300000000, -0.0017528300000000 ] - [ -0.0004962600000000, -0.0000029900000000, -0.0003210300000000 ] - [ -0.0014528200000000, -0.0001866300000000, -0.0017528300000000 ] - [ 0.0001319300000000, 0.0000183300000000, -0.0006319300000000 ] - [ 0.0004503000000000, 0.0009920200000000, 0.0000329100000000 ] - [ -0.0000260700000000, 0.0004448300000000, -0.0004320500000000 ] - [ 0.0000343800000000, 0.0002368800000000, 0.0001869300000000 ] - [ 0.0001588500000000, -0.0001808400000000, -0.0008704400000000 ] - [ 0.0003202300000000, 0.0002494300000000, -0.0005526200000000 ] - [ 0.0002258000000000, -0.0002494000000000, -0.0009422700000000 ] - [ 0.0003104000000000, -0.0002474400000000, -0.0007937900000000 ] - [ 0.0001222100000000, 0.0002637900000000, -0.0005347800000000 ] - [ 0.0003273100000000, 0.0016581900000000, 0.0004919800000000 ] - [ 0.0001206700000000, 0.0003023700000000, -0.0005004000000000 ] - [ 0.0021402800000000, -0.0060237000000000, -0.0036200400000000 ] - [ -0.0000260700000000, -0.0004448300000000, -0.0004320500000000 ] - [ 0.0000343800000000, -0.0002368800000000, 0.0001869300000000 ] - [ 0.0001319300000000, -0.0000183300000000, -0.0006319300000000 ] - [ 0.0004503000000000, -0.0009920200000000, 0.0000329100000000 ] - [ 0.0002258000000000, 0.0002494000000000, -0.0009422700000000 ] - [ 0.0003104000000000, 0.0002474400000000, -0.0007937900000000 ] - [ 0.0001588500000000, 0.0001808400000000, -0.0008704400000000 ] - [ 0.0003202300000000, -0.0002494300000000, -0.0005526200000000 ] - [ 0.0001206700000000, -0.0003023700000000, -0.0005004000000000 ] - [ 0.0021402800000000, 0.0060237000000000, -0.0036200400000000 ] - [ 0.0001222100000000, -0.0002637900000000, -0.0005347800000000 ] - [ 0.0003273100000000, -0.0016581900000000, 0.0004919800000000 ] - [ -0.0007888400000000, 0.0000000000000000, -0.0003828700000000 ] - [ 0.0001348500000000, 0.0000000000000000, 0.0008338100000000 ] - [ -0.0008948900000000, 0.0000000000000000, -0.0001193800000000 ] - [ -0.0001425700000000, 0.0000000000000000, 0.0007502300000000 ] - [ -0.0010909200000000, 0.0000000000000000, 0.0006491400000000 ] - [ -0.0000744900000000, 0.0000000000000000, 0.0011759800000000 ] - [ -0.0009163400000000, 0.0000000000000000, 0.0002908100000000 ] - [ -0.0002370400000000, 0.0000000000000000, 0.0009116500000000 ] - [ 0.0002175200000000, 0.0000000000000000, 0.0102491200000000 ] - [ -0.0001842400000000, 0.0000000000000000, 0.0004588200000000 ] - [ -0.0010790800000000, 0.0000000000000000, -0.0006609800000000 ] - [ -0.0002356700000000, 0.0000000000000000, 0.0005044800000000 ] - [ -0.0009042600000000, 0.0040483700000000, 0.0026802500000000 ] - [ -0.0003734900000000, -0.0000143600000000, 0.0004790500000000 ] - [ -0.0009042600000000, -0.0040483700000000, 0.0026802500000000 ] - [ -0.0003734900000000, 0.0000143600000000, 0.0004790500000000 ] - [ -0.0005969900000000, -0.0000818900000000, 0.0005923000000000 ] - [ -0.0001108700000000, -0.0001200800000000, 0.0012519000000000 ] - [ -0.0005969900000000, 0.0000818900000000, 0.0005923000000000 ] - [ -0.0001108700000000, 0.0001200800000000, 0.0012519000000000 ] - [ -0.0004806600000000, 0.0005520400000000, -0.0003741200000000 ] - [ -0.0001076900000000, -0.0004565300000000, 0.0003711300000000 ] - [ -0.0004806600000000, -0.0005520400000000, -0.0003741200000000 ] - [ -0.0001076900000000, 0.0004565300000000, 0.0003711300000000 ] - [ -0.1334887700000000, 0.0000000000000000, -0.1207283800000000 ] - [ 0.0007211900000000, 0.0000000000000000, 0.0009216100000000 ] - [ -0.0002886600000000, 0.0000000000000000, -0.0011319900000000 ] - [ 0.0006262500000000, 0.0000000000000000, 0.0008962600000000 ] - [ -0.0002195800000000, 0.0000000000000000, 0.0006461100000000 ] - [ 0.0010194900000000, 0.0000000000000000, 0.0020111600000000 ] - [ -0.0001122000000000, 0.0000000000000000, 0.0009955600000000 ] - [ 0.0006929100000000, 0.0000000000000000, 0.0017156800000000 ] - [ -0.0001630900000000, 0.0000000000000000, -0.0001452800000000 ] - [ 0.0019289400000000, 0.0000000000000000, 0.0017507800000000 ] - [ 0.0000521300000000, 0.0000000000000000, -0.0004753000000000 ] - [ 0.0007438000000000, 0.0000000000000000, 0.0015295900000000 ] - [ 0.0005814600000000, 0.0002291600000000, 0.0008119500000000 ] - [ 0.0004822800000000, -0.0006373900000000, -0.0000820900000000 ] - [ 0.0005814600000000, -0.0002291600000000, 0.0008119500000000 ] - [ 0.0004822800000000, 0.0006373900000000, -0.0000820900000000 ] - [ 0.0010504000000000, -0.0000678400000000, 0.0019675900000000 ] - [ 0.0004042500000000, -0.0003153100000000, 0.0011302300000000 ] - [ 0.0010504000000000, 0.0000678400000000, 0.0019675900000000 ] - [ 0.0004042500000000, 0.0003153100000000, 0.0011302300000000 ] - [ 0.0005753300000000, 0.0000240100000000, 0.0009071300000000 ] - [ 0.0002732800000000, -0.0046125600000000, 0.0032425300000000 ] - [ 0.0005753300000000, -0.0000240100000000, 0.0009071300000000 ] - [ 0.0002732800000000, 0.0046125600000000, 0.0032425300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002596000000000, -0.0552175100000000, 0.0003595200000000 ] - [ -0.0003383100000000, 0.0000073600000000, -0.0002064900000000 ] - [ -0.0003375000000000, 0.0001475500000000, -0.0002057900000000 ] - [ -0.0003398600000000, -0.0000115600000000, -0.0002081800000000 ] - [ -0.0003396400000000, -0.0000050300000000, -0.0002098500000000 ] - [ -0.0003436300000000, -0.0000080500000000, -0.0002136100000000 ] - [ -0.0003386000000000, -0.0000296500000000, -0.0002075400000000 ] - [ -0.0003392500000000, -0.0000041300000000, -0.0002082400000000 ] - [ -0.0003393300000000, -0.0000050000000000, -0.0002081100000000 ] - [ -0.0003392700000000, -0.0000080400000000, -0.0002079500000000 ] - [ -0.0003397100000000, -0.0000296700000000, -0.0002088600000000 ] - [ -0.0003398400000000, -0.0000041100000000, -0.0002086000000000 ] - [ 0.0191002700000000, -0.0054394100000000, 0.0144717800000000 ] - [ 0.0002460900000000, 0.0002352500000000, -0.0005346400000000 ] - [ 0.0002937400000000, 0.0003192700000000, -0.0006765200000000 ] - [ 0.0002429900000000, 0.0002424400000000, -0.0005242700000000 ] - [ 0.0002419700000000, 0.0001975500000000, -0.0005496800000000 ] - [ 0.0002402500000000, 0.0002735200000000, -0.0005072800000000 ] - [ 0.0002353300000000, 0.0002682300000000, -0.0004996100000000 ] - [ 0.0002532600000000, 0.0001925000000000, -0.0005580800000000 ] - [ 0.0003213500000000, -0.0002586400000000, -0.0008852300000000 ] - [ 0.0003260800000000, 0.0002746100000000, -0.0005084800000000 ] - [ 0.0002692200000000, 0.0009574600000000, -0.0000403200000000 ] - [ 0.0002409700000000, 0.0002084500000000, -0.0005485200000000 ] - [ 0.0001947000000000, -0.0001595000000000, -0.0003804400000000 ] - [ 0.0002449500000000, -0.0002382800000000, -0.0005340100000000 ] - [ -0.0186132400000000, -0.0058809000000000, -0.0152375000000000 ] - [ 0.0002426500000000, -0.0002399800000000, -0.0005270700000000 ] - [ 0.0002534000000000, -0.0002076000000000, -0.0005621800000000 ] - [ 0.0002353700000000, -0.0002827900000000, -0.0005043300000000 ] - [ 0.0002463200000000, -0.0002781800000000, -0.0005119200000000 ] - [ 0.0002487700000000, -0.0001996100000000, -0.0005561500000000 ] - [ 0.0002184600000000, 0.0004817800000000, -0.0010209200000000 ] - [ 0.0002469800000000, -0.0002688300000000, -0.0005124000000000 ] - [ 0.0001662500000000, -0.0007309100000000, -0.0001755800000000 ] - [ 0.0001628800000000, -0.0001997200000000, -0.0005542500000000 ] - [ -0.0000306800000000, -0.0000250900000000, 0.0001740800000000 ] - [ -0.0004780000000000, -0.0000242300000000, -0.0004104800000000 ] - [ -0.0006441800000000, -0.0000235500000000, -0.0005831300000000 ] - [ -0.0002039300000000, -0.0000244300000000, -0.0000062600000000 ] - [ -0.0001512400000000, -0.0000636200000000, -0.0001079600000000 ] - [ -0.0003365600000000, -0.0000012000000000, -0.0002028900000000 ] - [ -0.0005243400000000, -0.0000621900000000, -0.0003082900000000 ] - [ -0.0003415000000000, -0.0000009700000000, -0.0002135700000000 ] - [ -0.0003148100000000, -0.0000010700000000, -0.0002197700000000 ] - [ -0.0002765700000000, -0.0000634700000000, -0.0000483500000000 ] - [ -0.0003636200000000, -0.0000011000000000, -0.0001965700000000 ] - [ -0.0004091800000000, -0.0000623000000000, -0.0003750400000000 ] - [ 0.0002391600000000, 0.0003514600000000, -0.0004580100000000 ] - [ 0.0002493400000000, 0.0004046500000000, -0.0004078100000000 ] - [ 0.0002701500000000, 0.0001259400000000, -0.0005945300000000 ] - [ 0.0004374500000000, 0.0001252400000000, -0.0006986000000000 ] - [ 0.0002480500000000, 0.0002737500000000, -0.0005067200000000 ] - [ 0.0002376600000000, 0.0002353500000000, -0.0005335200000000 ] - [ 0.0002482700000000, 0.0001985400000000, -0.0005488400000000 ] - [ 0.0002520000000000, 0.0002378000000000, -0.0005293400000000 ] - [ 0.0002745700000000, 0.0002772200000000, -0.0005133000000000 ] - [ 0.0001866400000000, 0.0001623000000000, -0.0007438800000000 ] - [ 0.0002184300000000, 0.0002020800000000, -0.0005459100000000 ] - [ 0.0014290300000000, -0.0008463500000000, -0.0006444100000000 ] - [ 0.0002157400000000, -0.0003598000000000, -0.0004613400000000 ] - [ 0.0000506000000000, -0.0003593900000000, -0.0003570000000000 ] - [ 0.0002492000000000, -0.0001255300000000, -0.0006025500000000 ] - [ 0.0002384400000000, -0.0000758400000000, -0.0006501300000000 ] - [ 0.0002403600000000, -0.0002793600000000, -0.0005128800000000 ] - [ 0.0002372900000000, -0.0002367800000000, -0.0005340300000000 ] - [ 0.0002404000000000, -0.0002026300000000, -0.0005548000000000 ] - [ 0.0002515300000000, -0.0002379200000000, -0.0005302500000000 ] - [ 0.0002701100000000, -0.0002767900000000, -0.0005141500000000 ] - [ -0.0009361500000000, -0.0013133900000000, -0.0004338600000000 ] - [ 0.0002139500000000, -0.0002002600000000, -0.0005475800000000 ] - [ 0.0003014500000000, -0.0003188700000000, -0.0003154300000000 ] - [ -0.0005403300000000, 0.0001425200000000, 0.0004348400000000 ] - [ -0.0005346700000000, 0.0000382000000000, 0.0004368700000000 ] - [ -0.0005386900000000, -0.0000864800000000, 0.0004345900000000 ] - [ -0.0005387000000000, -0.0000746500000000, 0.0004353400000000 ] - [ -0.0005384500000000, -0.0000052700000000, 0.0004353600000000 ] - [ -0.0005384900000000, 0.0000248400000000, 0.0004355800000000 ] - [ -0.0005385500000000, 0.0000080000000000, 0.0004357900000000 ] - [ -0.0005386400000000, -0.0000224500000000, 0.0004354600000000 ] - [ -0.0004870700000000, 0.0070393300000000, 0.0004951400000000 ] - [ -0.0005386600000000, 0.0000434500000000, 0.0004339900000000 ] - [ -0.0005388000000000, -0.0000253800000000, 0.0004342900000000 ] - [ -0.0005394200000000, -0.0000513200000000, 0.0004342200000000 ] - [ -0.0014057400000000, 0.0015746300000000, 0.0007233000000000 ] - [ -0.0005414300000000, 0.0000002600000000, 0.0004313400000000 ] - [ 0.0003295000000000, 0.0015790200000000, 0.0001282600000000 ] - [ -0.0005351300000000, 0.0000002000000000, 0.0004383500000000 ] - [ -0.0005485900000000, 0.0000030200000000, 0.0004656800000000 ] - [ -0.0005665000000000, 0.0000141800000000, 0.0003739900000000 ] - [ -0.0005293600000000, 0.0000015400000000, 0.0004047900000000 ] - [ -0.0005093200000000, 0.0000124900000000, 0.0004989700000000 ] - [ -0.0009255300000000, -0.0003075900000000, 0.0007561700000000 ] - [ -0.0005621300000000, 0.0000405500000000, 0.0004877400000000 ] - [ -0.0001602600000000, -0.0003066200000000, 0.0001139500000000 ] - [ -0.0005141200000000, 0.0000403600000000, 0.0003805600000000 ] - [ -0.0002591200000000, 0.0572634900000000, -0.0000718100000000 ] - [ 0.0003835800000000, -0.0000026000000000, 0.0008361800000000 ] - [ 0.0003854200000000, -0.0000293200000000, 0.0008323400000000 ] - [ 0.0003984400000000, 0.0000052100000000, 0.0008290400000000 ] - [ 0.0003924700000000, 0.0000507000000000, 0.0008345000000000 ] - [ 0.0003934300000000, -0.0000412600000000, 0.0008390100000000 ] - [ 0.0003850800000000, -0.0000011100000000, 0.0008360000000000 ] - [ 0.0003842600000000, 0.0000578700000000, 0.0008376100000000 ] - [ 0.0003878700000000, 0.0005672000000000, 0.0008363700000000 ] - [ 0.0003831300000000, -0.0000529200000000, 0.0008374800000000 ] - [ 0.0003893500000000, -0.0009036800000000, 0.0008354000000000 ] - [ 0.0003881800000000, 0.0000370500000000, 0.0008354500000000 ] - [ 0.0002199000000000, 0.0000093800000000, 0.0005253000000000 ] - [ 0.0006146500000000, -0.0000684100000000, 0.0007685300000000 ] - [ 0.0005642900000000, 0.0000045300000000, 0.0011327100000000 ] - [ 0.0001802200000000, -0.0000697200000000, 0.0008901600000000 ] - [ 0.0002521000000000, 0.0000273800000000, 0.0006970900000000 ] - [ 0.0003897500000000, 0.0000022700000000, 0.0008377400000000 ] - [ 0.0005262300000000, 0.0000261000000000, 0.0009707200000000 ] - [ 0.0003776800000000, 0.0000012800000000, 0.0008389200000000 ] - [ 0.0003628800000000, -0.0000007500000000, 0.0008111400000000 ] - [ 0.0007892200000000, 0.0009591400000000, 0.0004618400000000 ] - [ 0.0004179500000000, -0.0000016700000000, 0.0008561500000000 ] - [ -0.0000005700000000, 0.0009699500000000, 0.0012159400000000 ]- atom: 1 displacement: [ -0.0040736588530866, 0.0000000000000000, 0.0091326504120474 ] forces: - [ -0.0521258300000000, 0.0000000000000000, -0.0931003800000000 ] - [ -0.0002772500000000, 0.0000000000000000, -0.0003220400000000 ] - [ -0.0010667300000000, 0.0000000000000000, -0.0011491600000000 ] - [ -0.0003029600000000, 0.0000000000000000, -0.0003167500000000 ] - [ -0.0006023300000000, 0.0000000000000000, 0.0000729500000000 ] - [ 0.0004616100000000, 0.0000000000000000, 0.0007543900000000 ] - [ -0.0006893700000000, 0.0000000000000000, -0.0002551600000000 ] - [ -0.0000328000000000, 0.0000000000000000, 0.0001578300000000 ] - [ -0.0003922200000000, 0.0000000000000000, 0.0001628400000000 ] - [ 0.0003165400000000, 0.0000000000000000, 0.0006895800000000 ] - [ -0.0003184700000000, 0.0000000000000000, -0.0000887000000000 ] - [ 0.0000525700000000, 0.0000000000000000, 0.0001963800000000 ] - [ 0.0097434500000000, 0.0057195400000000, 0.0140760900000000 ] - [ 0.0002521300000000, 0.0002119300000000, -0.0006268900000000 ] - [ 0.0003689600000000, -0.0006193000000000, -0.0013113900000000 ] - [ 0.0002562300000000, 0.0001596800000000, -0.0006395300000000 ] - [ 0.0001711000000000, 0.0005250200000000, -0.0002338900000000 ] - [ 0.0002248400000000, 0.0006030200000000, -0.0002680200000000 ] - [ 0.0001655300000000, 0.0004513700000000, -0.0002584500000000 ] - [ 0.0002209800000000, 0.0004987800000000, -0.0003611000000000 ] - [ -0.0001341100000000, -0.0000602800000000, -0.0004149000000000 ] - [ 0.0007933300000000, -0.0001137700000000, -0.0005450700000000 ] - [ 0.0002532400000000, 0.0004357000000000, -0.0002771300000000 ] - [ 0.0002224900000000, 0.0004514300000000, -0.0003633000000000 ] - [ 0.0003689600000000, 0.0006193000000000, -0.0013113900000000 ] - [ 0.0002562300000000, -0.0001596800000000, -0.0006395300000000 ] - [ 0.0097434500000000, -0.0057195400000000, 0.0140760900000000 ] - [ 0.0002521300000000, -0.0002119300000000, -0.0006268900000000 ] - [ 0.0001655300000000, -0.0004513700000000, -0.0002584500000000 ] - [ 0.0002209800000000, -0.0004987800000000, -0.0003611000000000 ] - [ 0.0001711000000000, -0.0005250200000000, -0.0002338900000000 ] - [ 0.0002248400000000, -0.0006030200000000, -0.0002680200000000 ] - [ 0.0002532400000000, -0.0004357000000000, -0.0002771300000000 ] - [ 0.0002224900000000, -0.0004514300000000, -0.0003633000000000 ] - [ -0.0001341100000000, 0.0000602800000000, -0.0004149000000000 ] - [ 0.0007933300000000, 0.0001137700000000, -0.0005450700000000 ] - [ -0.0007933900000000, 0.0001280000000000, -0.0010185000000000 ] - [ -0.0004912200000000, -0.0002198400000000, -0.0008837200000000 ] - [ -0.0007933900000000, -0.0001280000000000, -0.0010185000000000 ] - [ -0.0004912200000000, 0.0002198400000000, -0.0008837200000000 ] - [ 0.0006087000000000, -0.0001223200000000, 0.0007921400000000 ] - [ -0.0003034500000000, 0.0000207100000000, -0.0000538600000000 ] - [ 0.0006087000000000, 0.0001223200000000, 0.0007921400000000 ] - [ -0.0003034500000000, -0.0000207100000000, -0.0000538600000000 ] - [ -0.0002278900000000, -0.0000041400000000, -0.0000194400000000 ] - [ 0.0002696400000000, -0.0000154800000000, 0.0006417500000000 ] - [ -0.0002278900000000, 0.0000041400000000, -0.0000194400000000 ] - [ 0.0002696400000000, 0.0000154800000000, 0.0006417500000000 ] - [ 0.0003213000000000, 0.0001971300000000, -0.0006153600000000 ] - [ 0.0001480400000000, 0.0000874500000000, -0.0006816300000000 ] - [ 0.0004894600000000, -0.0002911900000000, -0.0008678000000000 ] - [ -0.0000454500000000, -0.0002158300000000, -0.0010069400000000 ] - [ 0.0002874200000000, 0.0006024900000000, -0.0002601600000000 ] - [ 0.0001911100000000, 0.0003866300000000, -0.0004053500000000 ] - [ 0.0002220300000000, 0.0006284700000000, -0.0002204300000000 ] - [ 0.0001596800000000, 0.0005583200000000, -0.0002737000000000 ] - [ 0.0002535700000000, 0.0002829800000000, -0.0004575000000000 ] - [ 0.0002545600000000, -0.0005253500000000, -0.0009236200000000 ] - [ 0.0002576500000000, 0.0002341900000000, -0.0004947300000000 ] - [ -0.0000249900000000, 0.0024349900000000, 0.0014089600000000 ] - [ 0.0004894600000000, 0.0002911900000000, -0.0008678000000000 ] - [ -0.0000454500000000, 0.0002158300000000, -0.0010069400000000 ] - [ 0.0003213000000000, -0.0001971300000000, -0.0006153600000000 ] - [ 0.0001480400000000, -0.0000874500000000, -0.0006816300000000 ] - [ 0.0002220300000000, -0.0006284700000000, -0.0002204300000000 ] - [ 0.0001596800000000, -0.0005583200000000, -0.0002737000000000 ] - [ 0.0002874200000000, -0.0006024900000000, -0.0002601600000000 ] - [ 0.0001911100000000, -0.0003866300000000, -0.0004053500000000 ] - [ 0.0002576500000000, -0.0002341900000000, -0.0004947300000000 ] - [ -0.0000249900000000, -0.0024349900000000, 0.0014089600000000 ] - [ 0.0002535700000000, -0.0002829800000000, -0.0004575000000000 ] - [ 0.0002545600000000, 0.0005253500000000, -0.0009236200000000 ] - [ 0.0000674300000000, 0.0000000000000000, 0.0004913500000000 ] - [ -0.0013187400000000, 0.0000000000000000, 0.0001208500000000 ] - [ -0.0003514300000000, 0.0000000000000000, 0.0006077700000000 ] - [ -0.0007769900000000, 0.0000000000000000, 0.0003997100000000 ] - [ -0.0004546600000000, 0.0000000000000000, 0.0000528300000000 ] - [ -0.0008161000000000, 0.0000000000000000, -0.0001032400000000 ] - [ -0.0004907300000000, 0.0000000000000000, 0.0002618500000000 ] - [ -0.0007011500000000, 0.0000000000000000, 0.0000837100000000 ] - [ -0.0076874400000000, 0.0000000000000000, -0.0011115500000000 ] - [ -0.0005769400000000, 0.0000000000000000, 0.0004892800000000 ] - [ -0.0003435200000000, 0.0000000000000000, 0.0010262300000000 ] - [ -0.0005458400000000, 0.0000000000000000, 0.0004394500000000 ] - [ -0.0009891400000000, -0.0016512900000000, -0.0009064400000000 ] - [ -0.0005928100000000, -0.0000424600000000, 0.0004558700000000 ] - [ -0.0009891400000000, 0.0016512900000000, -0.0009064400000000 ] - [ -0.0005928100000000, 0.0000424600000000, 0.0004558700000000 ] - [ -0.0004821600000000, -0.0000069700000000, 0.0001318400000000 ] - [ -0.0007854800000000, 0.0000129900000000, -0.0000278700000000 ] - [ -0.0004821600000000, 0.0000069700000000, 0.0001318400000000 ] - [ -0.0007854800000000, -0.0000129900000000, -0.0000278700000000 ] - [ -0.0001168700000000, 0.0003461800000000, 0.0007154700000000 ] - [ -0.0007237100000000, 0.0003457500000000, 0.0006007500000000 ] - [ -0.0001168700000000, -0.0003461800000000, 0.0007154700000000 ] - [ -0.0007237100000000, -0.0003457500000000, 0.0006007500000000 ] - [ 0.0407224500000000, 0.0000000000000000, 0.0668956300000000 ] - [ 0.0003814100000000, 0.0000000000000000, 0.0010044300000000 ] - [ 0.0006946400000000, 0.0000000000000000, 0.0022726400000000 ] - [ 0.0003804400000000, 0.0000000000000000, 0.0010288900000000 ] - [ 0.0005442400000000, 0.0000000000000000, 0.0004032800000000 ] - [ -0.0001163600000000, 0.0000000000000000, -0.0000894400000000 ] - [ 0.0006500000000000, 0.0000000000000000, 0.0005299200000000 ] - [ 0.0002528600000000, 0.0000000000000000, 0.0003891500000000 ] - [ 0.0005950300000000, 0.0000000000000000, 0.0006743900000000 ] - [ -0.0006009400000000, 0.0000000000000000, 0.0001461700000000 ] - [ 0.0003804900000000, 0.0000000000000000, 0.0004613600000000 ] - [ 0.0001991900000000, 0.0000000000000000, 0.0003757700000000 ] - [ 0.0006383900000000, -0.0002784700000000, 0.0015459000000000 ] - [ 0.0006482000000000, -0.0000411200000000, 0.0015965200000000 ] - [ 0.0006383900000000, 0.0002784700000000, 0.0015459000000000 ] - [ 0.0006482000000000, 0.0000411200000000, 0.0015965200000000 ] - [ -0.0001733000000000, 0.0000620000000000, -0.0001332800000000 ] - [ 0.0004395500000000, 0.0000940100000000, 0.0005150900000000 ] - [ -0.0001733000000000, -0.0000620000000000, -0.0001332800000000 ] - [ 0.0004395500000000, -0.0000940100000000, 0.0005150900000000 ] - [ 0.0003045700000000, -0.0000290300000000, 0.0006544100000000 ] - [ 0.0001627700000000, 0.0016174800000000, -0.0004108800000000 ] - [ 0.0003045700000000, 0.0000290300000000, 0.0006544100000000 ] - [ 0.0001627700000000, -0.0016174800000000, -0.0004108800000000 ]- atom: 1 displacement: [ 0.0040736588530866, 0.0000000000000000, -0.0091326504120474 ] forces: - [ 0.0492048300000000, 0.0000000000000000, 0.0926506800000000 ] - [ -0.0004070500000000, 0.0000000000000000, -0.0000938700000000 ] - [ 0.0003916100000000, 0.0000000000000000, 0.0007430400000000 ] - [ -0.0003779500000000, 0.0000000000000000, -0.0000936300000000 ] - [ -0.0000709400000000, 0.0000000000000000, -0.0004809200000000 ] - [ -0.0011535700000000, 0.0000000000000000, -0.0011823400000000 ] - [ 0.0000100800000000, 0.0000000000000000, -0.0001616700000000 ] - [ -0.0006546800000000, 0.0000000000000000, -0.0005800800000000 ] - [ -0.0002896000000000, 0.0000000000000000, -0.0005824700000000 ] - [ -0.0010077600000000, 0.0000000000000000, -0.0011172300000000 ] - [ -0.0003636900000000, 0.0000000000000000, -0.0003271900000000 ] - [ -0.0007402300000000, 0.0000000000000000, -0.0006173700000000 ] - [ -0.0089248400000000, -0.0052146000000000, -0.0150357300000000 ] - [ 0.0002322000000000, 0.0002683800000000, -0.0004296200000000 ] - [ 0.0001140100000000, 0.0011071800000000, 0.0002606000000000 ] - [ 0.0002284600000000, 0.0003160500000000, -0.0004198000000000 ] - [ 0.0003149000000000, -0.0000493400000000, -0.0008280400000000 ] - [ 0.0002606000000000, -0.0001287300000000, -0.0007936900000000 ] - [ 0.0003206200000000, 0.0000256000000000, -0.0008028100000000 ] - [ 0.0002646900000000, -0.0000212500000000, -0.0006984900000000 ] - [ 0.0006233000000000, 0.0005456400000000, -0.0006425000000000 ] - [ -0.0003128500000000, 0.0005970100000000, -0.0005134900000000 ] - [ 0.0002321300000000, 0.0000458500000000, -0.0007813400000000 ] - [ 0.0002630800000000, 0.0000251400000000, -0.0006971100000000 ] - [ 0.0001140100000000, -0.0011071800000000, 0.0002606000000000 ] - [ 0.0002284600000000, -0.0003160500000000, -0.0004198000000000 ] - [ -0.0089248400000000, 0.0052146000000000, -0.0150357300000000 ] - [ 0.0002322000000000, -0.0002683800000000, -0.0004296200000000 ] - [ 0.0003206200000000, -0.0000256000000000, -0.0008028100000000 ] - [ 0.0002646900000000, 0.0000212500000000, -0.0006984900000000 ] - [ 0.0003149000000000, 0.0000493400000000, -0.0008280400000000 ] - [ 0.0002606000000000, 0.0001287300000000, -0.0007936900000000 ] - [ 0.0002321300000000, -0.0000458500000000, -0.0007813400000000 ] - [ 0.0002630800000000, -0.0000251400000000, -0.0006971100000000 ] - [ 0.0006233000000000, -0.0005456400000000, -0.0006425000000000 ] - [ -0.0003128500000000, -0.0005970100000000, -0.0005134900000000 ] - [ 0.0001144300000000, -0.0001292200000000, 0.0006109100000000 ] - [ -0.0001905100000000, 0.0002224100000000, 0.0004747300000000 ] - [ 0.0001144300000000, 0.0001292200000000, 0.0006109100000000 ] - [ -0.0001905100000000, -0.0002224100000000, 0.0004747300000000 ] - [ -0.0012997400000000, 0.0001213300000000, -0.0012175700000000 ] - [ -0.0003811800000000, -0.0000204200000000, -0.0003652400000000 ] - [ -0.0012997400000000, -0.0001213300000000, -0.0012175700000000 ] - [ -0.0003811800000000, 0.0000204200000000, -0.0003652400000000 ] - [ -0.0004559000000000, 0.0000041700000000, -0.0003974400000000 ] - [ -0.0009584700000000, 0.0000145800000000, -0.0010645900000000 ] - [ -0.0004559000000000, -0.0000041700000000, -0.0003974400000000 ] - [ -0.0009584700000000, -0.0000145800000000, -0.0010645900000000 ] - [ 0.0001630000000000, 0.0002797900000000, -0.0004432500000000 ] - [ 0.0003381700000000, 0.0003937700000000, -0.0003741400000000 ] - [ -0.0000067400000000, 0.0007742500000000, -0.0001871400000000 ] - [ 0.0005295400000000, 0.0006875500000000, -0.0000512100000000 ] - [ 0.0001974400000000, -0.0001275500000000, -0.0008011400000000 ] - [ 0.0002954200000000, 0.0000915900000000, -0.0006542800000000 ] - [ 0.0002632700000000, -0.0001530600000000, -0.0008413700000000 ] - [ 0.0003264600000000, -0.0000828900000000, -0.0007869000000000 ] - [ 0.0002308500000000, 0.0001955600000000, -0.0006012200000000 ] - [ 0.0002310400000000, 0.0010094500000000, -0.0001317200000000 ] - [ 0.0002267800000000, 0.0002451400000000, -0.0005633500000000 ] - [ 0.0005039600000000, -0.0019777400000000, -0.0024871300000000 ] - [ -0.0000067400000000, -0.0007742500000000, -0.0001871400000000 ] - [ 0.0005295400000000, -0.0006875500000000, -0.0000512100000000 ] - [ 0.0001630000000000, -0.0002797900000000, -0.0004432500000000 ] - [ 0.0003381700000000, -0.0003937700000000, -0.0003741400000000 ] - [ 0.0002632700000000, 0.0001530600000000, -0.0008413700000000 ] - [ 0.0003264600000000, 0.0000828900000000, -0.0007869000000000 ] - [ 0.0001974400000000, 0.0001275500000000, -0.0008011400000000 ] - [ 0.0002954200000000, -0.0000915900000000, -0.0006542800000000 ] - [ 0.0002267800000000, -0.0002451400000000, -0.0005633500000000 ] - [ 0.0005039600000000, 0.0019777400000000, -0.0024871300000000 ] - [ 0.0002308500000000, -0.0001955600000000, -0.0006012200000000 ] - [ 0.0002310400000000, -0.0010094500000000, -0.0001317200000000 ] - [ -0.0011507000000000, 0.0000000000000000, 0.0003764200000000 ] - [ 0.0002382600000000, 0.0000000000000000, 0.0007554500000000 ] - [ -0.0007392100000000, 0.0000000000000000, 0.0002629000000000 ] - [ -0.0003095600000000, 0.0000000000000000, 0.0004767200000000 ] - [ -0.0006362600000000, 0.0000000000000000, 0.0008271800000000 ] - [ -0.0002708800000000, 0.0000000000000000, 0.0009833100000000 ] - [ -0.0005995600000000, 0.0000000000000000, 0.0006158900000000 ] - [ -0.0003853100000000, 0.0000000000000000, 0.0007947400000000 ] - [ 0.0068427400000000, 0.0000000000000000, 0.0020703200000000 ] - [ -0.0005125100000000, 0.0000000000000000, 0.0003840700000000 ] - [ -0.0007470800000000, 0.0000000000000000, -0.0001577800000000 ] - [ -0.0005428200000000, 0.0000000000000000, 0.0004342000000000 ] - [ -0.0001106100000000, 0.0016755700000000, 0.0017946500000000 ] - [ -0.0004968300000000, 0.0000432400000000, 0.0004198400000000 ] - [ -0.0001106100000000, -0.0016755700000000, 0.0017946500000000 ] - [ -0.0004968300000000, -0.0000432400000000, 0.0004198400000000 ] - [ -0.0006070500000000, 0.0000047000000000, 0.0007449700000000 ] - [ -0.0003003200000000, -0.0000114000000000, 0.0009077900000000 ] - [ -0.0006070500000000, -0.0000047000000000, 0.0007449700000000 ] - [ -0.0003003200000000, 0.0000114000000000, 0.0009077900000000 ] - [ -0.0009743100000000, -0.0003489100000000, 0.0001527900000000 ] - [ -0.0003622600000000, -0.0003493400000000, 0.0002730700000000 ] - [ -0.0009743100000000, 0.0003489100000000, 0.0001527900000000 ] - [ -0.0003622600000000, 0.0003493400000000, 0.0002730700000000 ] - [ -0.0385590600000000, 0.0000000000000000, -0.0654927500000000 ] - [ 0.0004284300000000, 0.0000000000000000, 0.0006481100000000 ] - [ 0.0001058700000000, 0.0000000000000000, -0.0006304400000000 ] - [ 0.0004023900000000, 0.0000000000000000, 0.0006347300000000 ] - [ 0.0002426900000000, 0.0000000000000000, 0.0012586500000000 ] - [ 0.0009206000000000, 0.0000000000000000, 0.0017603600000000 ] - [ 0.0001551600000000, 0.0000000000000000, 0.0011297100000000 ] - [ 0.0005628100000000, 0.0000000000000000, 0.0012690300000000 ] - [ 0.0002065300000000, 0.0000000000000000, 0.0009824000000000 ] - [ 0.0014207400000000, 0.0000000000000000, 0.0015154400000000 ] - [ 0.0004217000000000, 0.0000000000000000, 0.0011966100000000 ] - [ 0.0006072600000000, 0.0000000000000000, 0.0012868700000000 ] - [ 0.0001553300000000, 0.0002819300000000, 0.0001086100000000 ] - [ 0.0001402300000000, 0.0000360100000000, 0.0000622000000000 ] - [ 0.0001553300000000, -0.0002819300000000, 0.0001086100000000 ] - [ 0.0001402300000000, -0.0000360100000000, 0.0000622000000000 ] - [ 0.0009812400000000, -0.0000617800000000, 0.0018002400000000 ] - [ 0.0003750500000000, -0.0000958600000000, 0.0011409500000000 ] - [ 0.0009812400000000, 0.0000617800000000, 0.0018002400000000 ] - [ 0.0003750500000000, 0.0000958600000000, 0.0011409500000000 ] - [ 0.0004960000000000, 0.0000297600000000, 0.0010058800000000 ] - [ 0.0006377700000000, -0.0016299600000000, 0.0020835300000000 ] - [ 0.0004960000000000, -0.0000297600000000, 0.0010058800000000 ] - [ 0.0006377700000000, 0.0016299600000000, 0.0020835300000000 ]- atom: 13 displacement: [ 0.0099998455373676, 0.0000000000000000, -0.0000555808311264 ] forces: - [ -0.0042856700000000, 0.0187809700000000, 0.0080285700000000 ] - [ -0.0002344600000000, 0.0000018300000000, -0.0001498200000000 ] - [ -0.0001678000000000, 0.0000503500000000, 0.0000137700000000 ] - [ -0.0003007300000000, -0.0000009800000000, -0.0001760400000000 ] - [ -0.0002944900000000, 0.0000787400000000, -0.0006036200000000 ] - [ 0.0004314300000000, 0.0000822400000000, 0.0007455300000000 ] - [ -0.0003171000000000, 0.0000230500000000, -0.0001886600000000 ] - [ -0.0003471900000000, -0.0000029500000000, -0.0002347600000000 ] - [ -0.0004185900000000, -0.0000020300000000, -0.0003243200000000 ] - [ -0.0003599300000000, -0.0000043000000000, -0.0002381000000000 ] - [ -0.0004308300000000, -0.0000092100000000, -0.0003360800000000 ] - [ -0.0004163400000000, 0.0000090900000000, -0.0002676500000000 ] - [ -0.0311902100000000, 0.0200137000000000, 0.0016766800000000 ] - [ 0.0003416400000000, 0.0002391800000000, -0.0005372900000000 ] - [ 0.0002980200000000, -0.0000037300000000, -0.0006058400000000 ] - [ 0.0002518300000000, 0.0002077100000000, -0.0005521700000000 ] - [ 0.0002912300000000, 0.0000113500000000, -0.0007306200000000 ] - [ 0.0002124500000000, 0.0005166200000000, -0.0003754100000000 ] - [ 0.0002342300000000, 0.0001588000000000, -0.0005748800000000 ] - [ 0.0002484800000000, 0.0002142000000000, -0.0005419000000000 ] - [ 0.0002911000000000, -0.0001241200000000, -0.0007950500000000 ] - [ 0.0002122800000000, 0.0003026400000000, -0.0004936400000000 ] - [ 0.0002350200000000, 0.0004716100000000, -0.0003684300000000 ] - [ 0.0002483700000000, 0.0002200100000000, -0.0005383600000000 ] - [ 0.0002843800000000, -0.0010562300000000, 0.0006824700000000 ] - [ 0.0002619000000000, -0.0002088300000000, -0.0005532000000000 ] - [ 0.0018362200000000, 0.0032413900000000, 0.0013488600000000 ] - [ 0.0003374600000000, -0.0002397300000000, -0.0005342300000000 ] - [ 0.0003179600000000, -0.0001697200000000, -0.0005966200000000 ] - [ 0.0002437400000000, -0.0002225200000000, -0.0005385300000000 ] - [ 0.0002260000000000, 0.0000272000000000, -0.0006773500000000 ] - [ 0.0002292300000000, -0.0005016100000000, -0.0003705700000000 ] - [ 0.0003165800000000, 0.0004200400000000, -0.0009171100000000 ] - [ 0.0002436600000000, -0.0002515600000000, -0.0005186900000000 ] - [ 0.0002266000000000, -0.0003695900000000, -0.0004590600000000 ] - [ 0.0002288700000000, -0.0002714500000000, -0.0005126200000000 ] - [ -0.0001277500000000, 0.0001957500000000, -0.0004302900000000 ] - [ -0.0000688500000000, 0.0000273600000000, 0.0001852600000000 ] - [ -0.0005439300000000, 0.0000046800000000, -0.0004041900000000 ] - [ -0.0002267700000000, -0.0000052200000000, -0.0000703400000000 ] - [ -0.0022381200000000, 0.0011797600000000, -0.0013488800000000 ] - [ -0.0002136300000000, -0.0000256000000000, -0.0001352000000000 ] - [ -0.0004238700000000, -0.0000570200000000, -0.0002336000000000 ] - [ -0.0002143000000000, 0.0000301600000000, -0.0001395800000000 ] - [ -0.0004065700000000, 0.0000073300000000, -0.0003320500000000 ] - [ -0.0003210100000000, 0.0000042000000000, -0.0002238400000000 ] - [ -0.0004153700000000, -0.0000068200000000, -0.0003009300000000 ] - [ -0.0002556800000000, 0.0000036300000000, -0.0001235000000000 ] - [ 0.0002440900000000, 0.0007509200000000, -0.0002095600000000 ] - [ 0.0002980900000000, -0.0000759400000000, -0.0007404500000000 ] - [ 0.0002976700000000, -0.0004241600000000, -0.0009934000000000 ] - [ 0.0002442000000000, 0.0006025800000000, -0.0002954000000000 ] - [ 0.0001824900000000, -0.0000293600000000, -0.0008009800000000 ] - [ 0.0002544200000000, 0.0001994500000000, -0.0005653500000000 ] - [ 0.0001879000000000, 0.0002499600000000, -0.0004254700000000 ] - [ 0.0002820800000000, 0.0002193400000000, -0.0005909900000000 ] - [ 0.0002817100000000, 0.0002144200000000, -0.0005674000000000 ] - [ 0.0001881100000000, 0.0003548200000000, -0.0004364800000000 ] - [ 0.0002538100000000, 0.0001054300000000, -0.0006169900000000 ] - [ 0.0001847000000000, 0.0003939000000000, -0.0004936400000000 ] - [ 0.0006682800000000, 0.0001623800000000, -0.0007178700000000 ] - [ 0.0006636000000000, -0.0003974300000000, -0.0005061800000000 ] - [ 0.0002460500000000, -0.0004608500000000, -0.0003945600000000 ] - [ 0.0002459400000000, -0.0001970900000000, -0.0005551900000000 ] - [ 0.0003080600000000, 0.0002368500000000, -0.0006556900000000 ] - [ 0.0002787100000000, -0.0002304700000000, -0.0005839700000000 ] - [ 0.0002284300000000, -0.0003854000000000, -0.0004395500000000 ] - [ 0.0002571600000000, -0.0001863500000000, -0.0005697300000000 ] - [ 0.0002784200000000, -0.0001376100000000, -0.0006037200000000 ] - [ 0.0003100700000000, -0.0001730200000000, -0.0005278300000000 ] - [ 0.0002564700000000, -0.0001841000000000, -0.0005795900000000 ] - [ 0.0002281400000000, -0.0003180900000000, -0.0004958600000000 ] - [ -0.0009360400000000, -0.0001857500000000, 0.0005520500000000 ] - [ -0.0013083400000000, 0.0002072100000000, 0.0000617500000000 ] - [ -0.0005478400000000, 0.0000565200000000, 0.0005078400000000 ] - [ -0.0004214200000000, -0.0000314600000000, 0.0002843600000000 ] - [ -0.0005468800000000, 0.0000096700000000, 0.0005079900000000 ] - [ -0.0005067300000000, -0.0001500500000000, 0.0004748100000000 ] - [ -0.0005227500000000, -0.0000096600000000, 0.0005004900000000 ] - [ -0.0004918000000000, 0.0001385300000000, 0.0005205200000000 ] - [ 0.0007933500000000, -0.0007605800000000, 0.0013492500000000 ] - [ -0.0006246500000000, 0.0000265700000000, 0.0005094600000000 ] - [ -0.0005663300000000, -0.0000036900000000, 0.0002950900000000 ] - [ -0.0005827200000000, -0.0000246000000000, 0.0004653700000000 ] - [ 0.0055635300000000, 0.0003519400000000, 0.0010479700000000 ] - [ -0.0006566300000000, -0.0000205400000000, 0.0004137000000000 ] - [ -0.0004785100000000, 0.0004246200000000, 0.0000720300000000 ] - [ -0.0006510700000000, 0.0000235400000000, 0.0004188000000000 ] - [ -0.0005676200000000, 0.0000488700000000, 0.0005877100000000 ] - [ -0.0005156200000000, -0.0000956200000000, 0.0003809100000000 ] - [ -0.0005243000000000, -0.0000553000000000, 0.0005444500000000 ] - [ -0.0005600800000000, 0.0000930300000000, 0.0003418900000000 ] - [ -0.0005654900000000, -0.0003201300000000, 0.0009017100000000 ] - [ -0.0006373600000000, -0.0000248000000000, 0.0003035700000000 ] - [ -0.0004075800000000, -0.0001609600000000, 0.0003014000000000 ] - [ -0.0005859100000000, 0.0000187700000000, 0.0003870700000000 ] - [ 0.0272277000000000, -0.0425977900000000, -0.0128098100000000 ] - [ 0.0002547600000000, -0.0000022800000000, 0.0007864700000000 ] - [ 0.0002532800000000, 0.0007002800000000, 0.0001134500000000 ] - [ 0.0003665200000000, 0.0000032600000000, 0.0008387300000000 ] - [ 0.0004310900000000, -0.0000759000000000, 0.0012086100000000 ] - [ -0.0001228500000000, -0.0000352300000000, 0.0000268300000000 ] - [ 0.0003133200000000, 0.0000306500000000, 0.0009113000000000 ] - [ 0.0003932900000000, 0.0000027100000000, 0.0008690100000000 ] - [ 0.0004179700000000, 0.0002831300000000, 0.0010012200000000 ] - [ 0.0004296100000000, -0.0000156000000000, 0.0008362900000000 ] - [ 0.0004053500000000, -0.0005836100000000, 0.0010815800000000 ] - [ 0.0004319100000000, 0.0000152500000000, 0.0008704900000000 ] - [ 0.0002968400000000, -0.0004922700000000, 0.0008531000000000 ] - [ 0.0000227000000000, 0.0002591400000000, 0.0006480500000000 ] - [ 0.0004630100000000, 0.0005105500000000, 0.0011382700000000 ] - [ 0.0003548100000000, -0.0002125500000000, 0.0006296500000000 ] - [ 0.0015552300000000, -0.0005138700000000, 0.0021177800000000 ] - [ 0.0003007700000000, 0.0000333900000000, 0.0008311700000000 ] - [ 0.0004596600000000, 0.0000926800000000, 0.0007360300000000 ] - [ 0.0002917600000000, -0.0000384300000000, 0.0008527000000000 ] - [ 0.0004067800000000, -0.0000502600000000, 0.0009601500000000 ] - [ 0.0003897600000000, -0.0001220100000000, 0.0008359200000000 ] - [ 0.0004194200000000, 0.0000508700000000, 0.0009771700000000 ] - [ 0.0003880400000000, -0.0000788000000000, 0.0006934100000000 ]- atom: 13 displacement: [ -0.0099998455373676, 0.0000000000000000, 0.0000555808311264 ] forces: - [ 0.0037588600000000, -0.0187660100000000, -0.0086429600000000 ] - [ -0.0004414300000000, -0.0000017000000000, -0.0002651200000000 ] - [ -0.0005071000000000, -0.0000504500000000, -0.0004263600000000 ] - [ -0.0003797100000000, 0.0000010200000000, -0.0002425400000000 ] - [ -0.0003806200000000, -0.0000803000000000, 0.0001896700000000 ] - [ -0.0010985200000000, -0.0000807300000000, -0.0011490300000000 ] - [ -0.0003561400000000, -0.0000223000000000, -0.0002255100000000 ] - [ -0.0003296400000000, 0.0000028100000000, -0.0001802300000000 ] - [ -0.0002581200000000, 0.0000021000000000, -0.0000902000000000 ] - [ -0.0003165400000000, 0.0000045000000000, -0.0001763300000000 ] - [ -0.0002461000000000, 0.0000091700000000, -0.0000791200000000 ] - [ -0.0002623900000000, -0.0000091500000000, -0.0001487100000000 ] - [ 0.0324538900000000, -0.0211081600000000, -0.0038545400000000 ] - [ 0.0001482300000000, 0.0002365700000000, -0.0005252700000000 ] - [ 0.0001886500000000, 0.0004931300000000, -0.0004456400000000 ] - [ 0.0002370600000000, 0.0002711300000000, -0.0005077800000000 ] - [ 0.0001968200000000, 0.0004659900000000, -0.0003296600000000 ] - [ 0.0002762900000000, -0.0000360300000000, -0.0006839000000000 ] - [ 0.0002556600000000, 0.0003166100000000, -0.0004892600000000 ] - [ 0.0002406800000000, 0.0002618500000000, -0.0005200400000000 ] - [ 0.0001973700000000, 0.0005995500000000, -0.0002669800000000 ] - [ 0.0002773000000000, 0.0001724600000000, -0.0005687300000000 ] - [ 0.0002541800000000, 0.0000125000000000, -0.0006882000000000 ] - [ 0.0002404700000000, 0.0002575600000000, -0.0005223000000000 ] - [ 0.0001999500000000, 0.0005871400000000, -0.0017492200000000 ] - [ 0.0002270000000000, -0.0002698700000000, -0.0005067400000000 ] - [ -0.0013222200000000, -0.0036548400000000, -0.0024953800000000 ] - [ 0.0001524700000000, -0.0002357700000000, -0.0005283500000000 ] - [ 0.0001713200000000, -0.0003034400000000, -0.0004676600000000 ] - [ 0.0002455800000000, -0.0002529900000000, -0.0005237100000000 ] - [ 0.0002629500000000, -0.0005067100000000, -0.0003834900000000 ] - [ 0.0002595700000000, 0.0000209600000000, -0.0006884000000000 ] - [ 0.0001734700000000, -0.0008947700000000, -0.0001453300000000 ] - [ 0.0002452500000000, -0.0002251600000000, -0.0005424100000000 ] - [ 0.0002611500000000, -0.0001111800000000, -0.0005991500000000 ] - [ 0.0002606600000000, -0.0002041700000000, -0.0005493400000000 ] - [ -0.0005544600000000, -0.0001930000000000, 0.0000040400000000 ] - [ -0.0006114500000000, -0.0000276300000000, -0.0006047300000000 ] - [ -0.0001394600000000, -0.0000048700000000, -0.0000163200000000 ] - [ -0.0004510700000000, 0.0000054200000000, -0.0003450300000000 ] - [ 0.0015724700000000, -0.0011868000000000, 0.0009545900000000 ] - [ -0.0004626900000000, 0.0000258400000000, -0.0002796600000000 ] - [ -0.0002687600000000, 0.0000555800000000, -0.0001945900000000 ] - [ -0.0004599900000000, -0.0000302500000000, -0.0002729900000000 ] - [ -0.0002724300000000, -0.0000071900000000, -0.0000849100000000 ] - [ -0.0003545700000000, -0.0000041500000000, -0.0001897100000000 ] - [ -0.0002646200000000, 0.0000068200000000, -0.0001165200000000 ] - [ -0.0004234100000000, -0.0000035200000000, -0.0002934100000000 ] - [ 0.0002453200000000, -0.0002657100000000, -0.0008467500000000 ] - [ 0.0001894300000000, 0.0005589600000000, -0.0003171600000000 ] - [ 0.0001916500000000, 0.0008892000000000, -0.0000756100000000 ] - [ 0.0002463400000000, -0.0001282500000000, -0.0007671200000000 ] - [ 0.0003057300000000, 0.0005112200000000, -0.0002576300000000 ] - [ 0.0002350800000000, 0.0002776500000000, -0.0004962900000000 ] - [ 0.0003002400000000, 0.0002244500000000, -0.0006366900000000 ] - [ 0.0002077100000000, 0.0002547600000000, -0.0004721900000000 ] - [ 0.0002071600000000, 0.0002630400000000, -0.0004936500000000 ] - [ 0.0003007000000000, 0.0001225500000000, -0.0006242500000000 ] - [ 0.0002349400000000, 0.0003698900000000, -0.0004450500000000 ] - [ 0.0003046200000000, 0.0000868000000000, -0.0005634100000000 ] - [ -0.0001727800000000, -0.0006357000000000, -0.0003445900000000 ] - [ -0.0001797200000000, -0.0000807800000000, -0.0005536600000000 ] - [ 0.0002423500000000, -0.0000146300000000, -0.0006675500000000 ] - [ 0.0002440600000000, -0.0002807200000000, -0.0005047900000000 ] - [ 0.0001786300000000, -0.0007183600000000, -0.0004032800000000 ] - [ 0.0002106600000000, -0.0002460900000000, -0.0004775500000000 ] - [ 0.0002600100000000, -0.0000897800000000, -0.0006229900000000 ] - [ 0.0002327900000000, -0.0002880800000000, -0.0004935300000000 ] - [ 0.0002105500000000, -0.0003383700000000, -0.0004580500000000 ] - [ 0.0001792100000000, -0.0003043200000000, -0.0005318900000000 ] - [ 0.0002322200000000, -0.0002923300000000, -0.0004818300000000 ] - [ 0.0002606100000000, -0.0001621100000000, -0.0005623500000000 ] - [ -0.0001391800000000, 0.0001894100000000, 0.0003152600000000 ] - [ 0.0002170800000000, -0.0002024600000000, 0.0008015900000000 ] - [ -0.0005314600000000, -0.0000585200000000, 0.0003608600000000 ] - [ -0.0006564900000000, 0.0000296500000000, 0.0005850600000000 ] - [ -0.0005311100000000, -0.0000100100000000, 0.0003607000000000 ] - [ -0.0005700500000000, 0.0001533700000000, 0.0003944300000000 ] - [ -0.0005554500000000, 0.0000104000000000, 0.0003688300000000 ] - [ -0.0005853700000000, -0.0001415600000000, 0.0003490000000000 ] - [ -0.0018707400000000, 0.0007609200000000, -0.0004686600000000 ] - [ -0.0004533900000000, -0.0000261900000000, 0.0003611000000000 ] - [ -0.0005123800000000, 0.0000026400000000, 0.0005729400000000 ] - [ -0.0004953500000000, 0.0000245000000000, 0.0004040900000000 ] - [ -0.0066407400000000, -0.0004742700000000, -0.0002786100000000 ] - [ -0.0004224500000000, 0.0000191200000000, 0.0004557300000000 ] - [ -0.0005997300000000, -0.0004576300000000, 0.0008203900000000 ] - [ -0.0004274100000000, -0.0000218900000000, 0.0004511000000000 ] - [ -0.0005100200000000, -0.0000488600000000, 0.0002833200000000 ] - [ -0.0005626400000000, 0.0000950500000000, 0.0004875700000000 ] - [ -0.0005531000000000, 0.0000553700000000, 0.0003273600000000 ] - [ -0.0005184400000000, -0.0000922200000000, 0.0005262600000000 ] - [ -0.0005102200000000, 0.0003185800000000, -0.0000288600000000 ] - [ -0.0004402300000000, 0.0000248600000000, 0.0005655100000000 ] - [ -0.0006652900000000, 0.0001580400000000, 0.0005645700000000 ] - [ -0.0004925600000000, -0.0000185800000000, 0.0004806900000000 ] - [ -0.0273954200000000, 0.0442383700000000, 0.0159425700000000 ] - [ 0.0005115900000000, 0.0000018400000000, 0.0008877300000000 ] - [ 0.0005208000000000, -0.0007116100000000, 0.0015522300000000 ] - [ 0.0004305100000000, -0.0000034900000000, 0.0008224800000000 ] - [ 0.0003545400000000, 0.0000776600000000, 0.0004553600000000 ] - [ 0.0008953800000000, 0.0000344500000000, 0.0016308000000000 ] - [ 0.0004532700000000, -0.0000320000000000, 0.0007642300000000 ] - [ 0.0003737200000000, -0.0000032200000000, 0.0008051100000000 ] - [ 0.0003569500000000, -0.0002800100000000, 0.0006672300000000 ] - [ 0.0003353600000000, 0.0000156600000000, 0.0008380100000000 ] - [ 0.0003702500000000, 0.0005770500000000, 0.0005856400000000 ] - [ 0.0003433200000000, -0.0000158300000000, 0.0007997600000000 ] - [ 0.0005061300000000, 0.0004858700000000, 0.0008089000000000 ] - [ 0.0007705800000000, -0.0002618900000000, 0.0010153100000000 ] - [ 0.0003082300000000, -0.0005050500000000, 0.0005428800000000 ] - [ 0.0004290800000000, 0.0002141100000000, 0.0010357400000000 ] - [ -0.0007934200000000, 0.0005159300000000, -0.0004620100000000 ] - [ 0.0004741700000000, -0.0000338100000000, 0.0008380400000000 ] - [ 0.0003337100000000, -0.0000918800000000, 0.0009384700000000 ] - [ 0.0004646400000000, 0.0000384200000000, 0.0008248100000000 ] - [ 0.0003728600000000, 0.0000492400000000, 0.0007087600000000 ] - [ 0.0003776300000000, 0.0001217200000000, 0.0008350800000000 ] - [ 0.0003580300000000, -0.0000507600000000, 0.0006941700000000 ] - [ 0.0004114800000000, 0.0000786400000000, 0.0009634700000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0109730700000000, -0.0056328900000000, 0.0109187300000000 ] - [ -0.0003455300000000, -0.0000022800000000, -0.0002429900000000 ] - [ -0.0013395700000000, 0.0000805800000000, -0.0016111100000000 ] - [ -0.0003115800000000, 0.0000020800000000, -0.0002832400000000 ] - [ -0.0008687200000000, -0.0004980100000000, -0.0007789800000000 ] - [ -0.0008086600000000, 0.0000374300000000, -0.0008110500000000 ] - [ -0.0012963600000000, 0.0007249700000000, -0.0004213600000000 ] - [ 0.0000259100000000, -0.0000303900000000, 0.0001899500000000 ] - [ -0.0003591200000000, -0.0000404600000000, 0.0001012900000000 ] - [ 0.0001739200000000, 0.0000373500000000, 0.0004265100000000 ] - [ -0.0001934400000000, 0.0000305100000000, 0.0000936100000000 ] - [ 0.0002004900000000, -0.0000455100000000, 0.0003211200000000 ] - [ 0.0192964100000000, -0.1813753700000000, -0.0883890400000000 ] - [ 0.0002458200000000, 0.0001104300000000, -0.0005999400000000 ] - [ 0.0000082200000000, 0.0036201500000000, 0.0017684700000000 ] - [ 0.0002127100000000, 0.0003415300000000, -0.0005161600000000 ] - [ -0.0001186300000000, -0.0004892100000000, -0.0002672200000000 ] - [ 0.0003101200000000, 0.0000301900000000, -0.0006231000000000 ] - [ 0.0004791200000000, 0.0015230200000000, -0.0000150500000000 ] - [ 0.0002270000000000, 0.0005368000000000, -0.0003598400000000 ] - [ 0.0000156700000000, -0.0004874900000000, -0.0005211100000000 ] - [ 0.0005226600000000, 0.0000305500000000, -0.0005675000000000 ] - [ 0.0001699600000000, 0.0015228100000000, 0.0003089100000000 ] - [ 0.0002216100000000, 0.0005375100000000, -0.0003415000000000 ] - [ 0.0010452900000000, 0.0062342400000000, -0.0052273500000000 ] - [ 0.0002138500000000, -0.0002859300000000, -0.0005321800000000 ] - [ -0.0031319600000000, 0.0257948100000000, 0.0038425600000000 ] - [ 0.0002465900000000, -0.0001660600000000, -0.0005837100000000 ] - [ -0.0004126200000000, -0.0000980800000000, 0.0004520000000000 ] - [ 0.0002588900000000, -0.0004024200000000, -0.0004339000000000 ] - [ 0.0003751900000000, -0.0007043600000000, -0.0004295400000000 ] - [ 0.0002787900000000, -0.0001641600000000, -0.0005481200000000 ] - [ 0.0001777300000000, -0.0001039400000000, -0.0004562700000000 ] - [ 0.0002298800000000, -0.0004031900000000, -0.0004164200000000 ] - [ -0.0000204500000000, -0.0007023800000000, 0.0001170400000000 ] - [ 0.0005079500000000, -0.0001644500000000, -0.0004939800000000 ] - [ -0.0003427600000000, -0.0001189700000000, -0.0007094900000000 ] - [ -0.0005460500000000, -0.0001167100000000, -0.0008899700000000 ] - [ -0.0010973100000000, 0.0001658500000000, -0.0007168600000000 ] - [ -0.0001179100000000, 0.0001128800000000, -0.0001563700000000 ] - [ 0.0059631100000000, -0.0010910600000000, 0.0050348100000000 ] - [ -0.0004040300000000, -0.0000375400000000, -0.0002440200000000 ] - [ -0.0017653100000000, -0.0000785800000000, -0.0016910200000000 ] - [ -0.0003636900000000, 0.0000388100000000, -0.0001707500000000 ] - [ 0.0001494800000000, 0.0000012600000000, 0.0003656700000000 ] - [ 0.0001524700000000, -0.0000413500000000, 0.0004440900000000 ] - [ -0.0003503000000000, -0.0000019200000000, -0.0000492000000000 ] - [ 0.0000819300000000, 0.0000365700000000, 0.0003834000000000 ] - [ 0.0006116100000000, 0.0001263500000000, -0.0007583400000000 ] - [ -0.0004183500000000, 0.0002050600000000, -0.0008037100000000 ] - [ -0.0000756000000000, 0.0002054600000000, -0.0006578700000000 ] - [ 0.0007542900000000, 0.0001277200000000, -0.0008716700000000 ] - [ 0.0004066100000000, 0.0020097100000000, 0.0007279400000000 ] - [ 0.0001125000000000, 0.0003566500000000, -0.0004192700000000 ] - [ 0.0003595300000000, -0.0003028200000000, -0.0009685000000000 ] - [ 0.0002211600000000, 0.0004680600000000, -0.0004068600000000 ] - [ 0.0002277700000000, 0.0004697100000000, -0.0003309800000000 ] - [ 0.0002561300000000, -0.0003043100000000, -0.0009206800000000 ] - [ 0.0002061600000000, 0.0003570500000000, -0.0003915700000000 ] - [ -0.0000219000000000, 0.0020088800000000, 0.0005887600000000 ] - [ 0.0004037200000000, -0.0010847200000000, -0.0002415700000000 ] - [ -0.0001558900000000, -0.0010839100000000, -0.0005127400000000 ] - [ 0.0001996600000000, 0.0007583500000000, -0.0011604400000000 ] - [ 0.0004657800000000, 0.0007563700000000, -0.0011426900000000 ] - [ 0.0001851200000000, -0.0023140200000000, 0.0006492600000000 ] - [ 0.0001447900000000, -0.0006171100000000, -0.0003395300000000 ] - [ 0.0003203200000000, 0.0005788100000000, -0.0010346500000000 ] - [ 0.0001909500000000, -0.0002077900000000, -0.0004867500000000 ] - [ 0.0002381500000000, -0.0006176300000000, -0.0002619100000000 ] - [ -0.0002293800000000, -0.0023104300000000, 0.0006270500000000 ] - [ 0.0001939400000000, -0.0002092200000000, -0.0004607100000000 ] - [ 0.0003913400000000, 0.0005784500000000, -0.0009673800000000 ] - [ -0.0006245100000000, 0.0005881500000000, 0.0008742100000000 ] - [ -0.0000487000000000, 0.0005080200000000, 0.0008707600000000 ] - [ -0.0000415900000000, -0.0006599900000000, 0.0008600000000000 ] - [ -0.0009437900000000, -0.0004987900000000, 0.0006070300000000 ] - [ -0.0004360200000000, 0.0000801100000000, 0.0001605500000000 ] - [ -0.0007515000000000, 0.0008365900000000, -0.0000557400000000 ] - [ -0.0005099000000000, -0.0000791300000000, 0.0002441500000000 ] - [ -0.0007861800000000, -0.0008338700000000, -0.0000690800000000 ] - [ -0.0042446100000000, 0.0004679300000000, -0.0042540600000000 ] - [ -0.0004358500000000, 0.0001124000000000, 0.0002707700000000 ] - [ -0.0002735500000000, -0.0002264900000000, 0.0011460800000000 ] - [ -0.0004861900000000, -0.0001133100000000, 0.0003642800000000 ] - [ -0.0013230200000000, -0.0077824200000000, -0.0083487900000000 ] - [ -0.0005061500000000, 0.0001078300000000, 0.0004625100000000 ] - [ -0.0002927300000000, -0.0049644100000000, 0.0022891700000000 ] - [ -0.0005078600000000, -0.0001087500000000, 0.0004412900000000 ] - [ -0.0003543000000000, 0.0002444700000000, -0.0003418200000000 ] - [ -0.0008200500000000, 0.0001586200000000, 0.0001688200000000 ] - [ -0.0004755800000000, -0.0002601400000000, 0.0001064000000000 ] - [ -0.0007160500000000, -0.0001583900000000, 0.0001978300000000 ] - [ -0.0004823500000000, 0.0004880500000000, 0.0007902600000000 ] - [ -0.0005354800000000, 0.0002102400000000, 0.0005959200000000 ] - [ -0.0000248500000000, -0.0007271200000000, -0.0001012200000000 ] - [ -0.0007114100000000, -0.0002073200000000, 0.0003397300000000 ] - [ -0.0242309900000000, 0.1706878200000000, 0.0837007800000000 ] - [ 0.0003763800000000, 0.0000307800000000, 0.0009444600000000 ] - [ 0.0007057400000000, -0.0057177900000000, 0.0028462000000000 ] - [ 0.0004300800000000, -0.0000307300000000, 0.0008676000000000 ] - [ 0.0007762100000000, 0.0009548200000000, 0.0009755500000000 ] - [ 0.0007096000000000, 0.0000480800000000, 0.0013342600000000 ] - [ 0.0010605400000000, -0.0015614200000000, 0.0000234300000000 ] - [ 0.0001754400000000, -0.0000515800000000, 0.0004147700000000 ] - [ 0.0004887100000000, 0.0007315100000000, 0.0005580000000000 ] - [ -0.0002388300000000, 0.0000633100000000, 0.0003828700000000 ] - [ 0.0003817800000000, -0.0009045100000000, 0.0000154100000000 ] - [ 0.0000877200000000, -0.0000610300000000, 0.0003168100000000 ] - [ 0.0002372700000000, 0.0005115500000000, 0.0009518200000000 ] - [ 0.0011300500000000, 0.0005286700000000, 0.0014123000000000 ] - [ 0.0008030000000000, -0.0005160900000000, 0.0016422600000000 ] - [ -0.0000427900000000, -0.0005656000000000, 0.0013408600000000 ] - [ -0.0031914000000000, 0.0005103100000000, -0.0039957600000000 ] - [ 0.0005588700000000, 0.0001767100000000, 0.0006720600000000 ] - [ 0.0011623100000000, -0.0000977400000000, 0.0022947400000000 ] - [ 0.0004172700000000, -0.0001759900000000, 0.0007279900000000 ] - [ 0.0000963400000000, 0.0000889600000000, 0.0002075300000000 ] - [ 0.0002823200000000, 0.0015670500000000, -0.0001143700000000 ] - [ 0.0004039700000000, -0.0000900700000000, 0.0006296600000000 ] - [ 0.0001944200000000, -0.0015316200000000, 0.0001066600000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0115086200000000, 0.0056872900000000, -0.0110723800000000 ] - [ -0.0003314900000000, 0.0000025200000000, -0.0001733400000000 ] - [ 0.0006446500000000, -0.0000786900000000, 0.0011692900000000 ] - [ -0.0003678900000000, -0.0000019900000000, -0.0001366000000000 ] - [ 0.0001777300000000, 0.0004910600000000, 0.0003526200000000 ] - [ 0.0001208100000000, -0.0000374900000000, 0.0003819700000000 ] - [ 0.0006023200000000, -0.0007136300000000, 0.0000003800000000 ] - [ -0.0006971400000000, 0.0000301100000000, -0.0005999200000000 ] - [ -0.0003169600000000, 0.0000400400000000, -0.0005103400000000 ] - [ -0.0008411400000000, -0.0000365500000000, -0.0008308900000000 ] - [ -0.0004796400000000, -0.0000298500000000, -0.0005022800000000 ] - [ -0.0008685700000000, 0.0000449000000000, -0.0007279700000000 ] - [ -0.0208688700000000, 0.1934932300000000, 0.0973214900000000 ] - [ 0.0002436900000000, 0.0003638000000000, -0.0004633900000000 ] - [ 0.0004795000000000, -0.0030997700000000, -0.0028031600000000 ] - [ 0.0002758800000000, 0.0001396900000000, -0.0005432800000000 ] - [ 0.0006013600000000, 0.0009583700000000, -0.0007871300000000 ] - [ 0.0001807600000000, 0.0004427700000000, -0.0004405800000000 ] - [ 0.0000141500000000, -0.0010230400000000, -0.0010364200000000 ] - [ 0.0002624800000000, -0.0000560800000000, -0.0006999200000000 ] - [ 0.0004693800000000, 0.0009600000000000, -0.0005351100000000 ] - [ -0.0000290800000000, 0.0004432600000000, -0.0004948200000000 ] - [ 0.0003182400000000, -0.0010229600000000, -0.0013558100000000 ] - [ 0.0002673800000000, -0.0000550500000000, -0.0007165100000000 ] - [ -0.0005467400000000, -0.0066029700000000, 0.0041059100000000 ] - [ 0.0002747400000000, -0.0001942600000000, -0.0005275600000000 ] - [ 0.0037142700000000, -0.0267556200000000, -0.0054471000000000 ] - [ 0.0002429700000000, -0.0003083800000000, -0.0004793800000000 ] - [ 0.0008905800000000, -0.0003761200000000, -0.0014969500000000 ] - [ 0.0002311700000000, -0.0000758100000000, -0.0006271300000000 ] - [ 0.0001154300000000, 0.0002153000000000, -0.0006264600000000 ] - [ 0.0002114700000000, -0.0003105500000000, -0.0005145300000000 ] - [ 0.0003100000000000, -0.0003824000000000, -0.0005971500000000 ] - [ 0.0002591900000000, -0.0000770100000000, -0.0006427100000000 ] - [ 0.0005058000000000, 0.0002175700000000, -0.0011673400000000 ] - [ -0.0000144500000000, -0.0003108700000000, -0.0005672700000000 ] - [ -0.0003432600000000, 0.0001147800000000, 0.0002813600000000 ] - [ -0.0001356400000000, 0.0001152400000000, 0.0004623600000000 ] - [ 0.0004068700000000, -0.0001624600000000, 0.0002920500000000 ] - [ -0.0005581700000000, -0.0001109800000000, -0.0002612100000000 ] - [ -0.0065226300000000, 0.0010701300000000, -0.0053661100000000 ] - [ -0.0002754400000000, 0.0000372500000000, -0.0001742200000000 ] - [ 0.0010688500000000, 0.0000765400000000, 0.0012563400000000 ] - [ -0.0003128700000000, -0.0000381200000000, -0.0002440300000000 ] - [ -0.0008177700000000, -0.0000009900000000, -0.0007704500000000 ] - [ -0.0008211900000000, 0.0000409100000000, -0.0008489600000000 ] - [ -0.0003267400000000, 0.0000019700000000, -0.0003632800000000 ] - [ -0.0007549300000000, -0.0000358000000000, -0.0007926200000000 ] - [ -0.0001165400000000, 0.0003461000000000, -0.0003082500000000 ] - [ 0.0008970900000000, 0.0002715900000000, -0.0002618500000000 ] - [ 0.0005599900000000, 0.0002715600000000, -0.0004056300000000 ] - [ -0.0002582500000000, 0.0003477500000000, -0.0001948400000000 ] - [ 0.0000860500000000, -0.0015011500000000, -0.0017674300000000 ] - [ 0.0003748500000000, 0.0001229500000000, -0.0006402800000000 ] - [ 0.0001321400000000, 0.0007731100000000, -0.0000989500000000 ] - [ 0.0002682400000000, 0.0000107500000000, -0.0006541500000000 ] - [ 0.0002607400000000, 0.0000124800000000, -0.0007260900000000 ] - [ 0.0002345300000000, 0.0007718000000000, -0.0001467000000000 ] - [ 0.0002823500000000, 0.0001237400000000, -0.0006662700000000 ] - [ 0.0005067000000000, -0.0015012900000000, -0.0016304300000000 ] - [ 0.0000838300000000, 0.0005946100000000, -0.0008161800000000 ] - [ 0.0006414000000000, 0.0005949800000000, -0.0005497200000000 ] - [ 0.0002897000000000, -0.0012173500000000, 0.0000876300000000 ] - [ 0.0000262600000000, -0.0012196200000000, 0.0000730200000000 ] - [ 0.0003035400000000, 0.0018007000000000, -0.0016901900000000 ] - [ 0.0003430000000000, 0.0001339800000000, -0.0007186900000000 ] - [ 0.0001702200000000, -0.0010446500000000, -0.0000339600000000 ] - [ 0.0002980500000000, -0.0002668800000000, -0.0005755100000000 ] - [ 0.0002506100000000, 0.0001332500000000, -0.0007939000000000 ] - [ 0.0007132700000000, 0.0018041900000000, -0.0016705800000000 ] - [ 0.0002943400000000, -0.0002685900000000, -0.0005985100000000 ] - [ 0.0001002700000000, -0.0010458100000000, -0.0000984400000000 ] - [ -0.0004462700000000, -0.0005795600000000, 0.0000016300000000 ] - [ -0.0010206300000000, -0.0005020400000000, 0.0000069700000000 ] - [ -0.0010233000000000, 0.0006501200000000, 0.0000156500000000 ] - [ -0.0001386900000000, 0.0004916300000000, 0.0002660500000000 ] - [ -0.0006360700000000, -0.0000784100000000, 0.0007020400000000 ] - [ -0.0003274200000000, -0.0008222900000000, 0.0009141500000000 ] - [ -0.0005641800000000, 0.0000781000000000, 0.0006196700000000 ] - [ -0.0002931300000000, 0.0008199200000000, 0.0009273900000000 ] - [ 0.0031374300000000, -0.0004640300000000, 0.0050720100000000 ] - [ -0.0006352400000000, -0.0001104200000000, 0.0005926200000000 ] - [ -0.0007965600000000, 0.0002232700000000, -0.0002662800000000 ] - [ -0.0005859900000000, 0.0001116600000000, 0.0005013000000000 ] - [ 0.0002419600000000, 0.0076396200000000, 0.0089288500000000 ] - [ -0.0005672100000000, -0.0001056500000000, 0.0004060300000000 ] - [ -0.0007844700000000, 0.0049104800000000, -0.0013702200000000 ] - [ -0.0005654300000000, 0.0001067200000000, 0.0004268800000000 ] - [ -0.0007155700000000, -0.0002408800000000, 0.0011925000000000 ] - [ -0.0002595400000000, -0.0001550600000000, 0.0006952200000000 ] - [ -0.0005964000000000, 0.0002562800000000, 0.0007540900000000 ] - [ -0.0003616100000000, 0.0001552000000000, 0.0006670200000000 ] - [ -0.0005886400000000, -0.0004757900000000, 0.0000783800000000 ] - [ -0.0005386400000000, -0.0002064300000000, 0.0002733700000000 ] - [ -0.0010391300000000, 0.0007132900000000, 0.0009578700000000 ] - [ -0.0003649200000000, 0.0002037400000000, 0.0005261500000000 ] - [ 0.0268309700000000, -0.1817579900000000, -0.0914678100000000 ] - [ 0.0003882800000000, -0.0000306100000000, 0.0007329000000000 ] - [ 0.0000715500000000, 0.0056364100000000, -0.0011432200000000 ] - [ 0.0003602400000000, 0.0000299800000000, 0.0007968200000000 ] - [ 0.0000115700000000, -0.0009393500000000, 0.0006924600000000 ] - [ 0.0000724700000000, -0.0000472900000000, 0.0003470900000000 ] - [ -0.0002818600000000, 0.0015336800000000, 0.0016362600000000 ] - [ 0.0005852300000000, 0.0000501600000000, 0.0012546300000000 ] - [ 0.0002821500000000, -0.0007232200000000, 0.0011054800000000 ] - [ 0.0009914600000000, -0.0000627100000000, 0.0012841300000000 ] - [ 0.0003902500000000, 0.0008951800000000, 0.0016351900000000 ] - [ 0.0006768600000000, 0.0000600000000000, 0.0013460200000000 ] - [ 0.0005569800000000, -0.0005022200000000, 0.0007168000000000 ] - [ -0.0003353000000000, -0.0005204500000000, 0.0002649400000000 ] - [ -0.0000308200000000, 0.0005060400000000, 0.0000460500000000 ] - [ 0.0008164300000000, 0.0005573400000000, 0.0003367400000000 ] - [ 0.0038950900000000, -0.0005006800000000, 0.0055880700000000 ] - [ 0.0002177200000000, -0.0001738300000000, 0.0009968100000000 ] - [ -0.0003758400000000, 0.0000958000000000, -0.0006052800000000 ] - [ 0.0003404600000000, 0.0001727500000000, 0.0009490300000000 ] - [ 0.0006716000000000, -0.0000874100000000, 0.0014498200000000 ] - [ 0.0004788800000000, -0.0015436000000000, 0.0017745500000000 ] - [ 0.0003674200000000, 0.0000876400000000, 0.0010363900000000 ] - [ 0.0005950600000000, 0.0015074700000000, 0.0015432600000000 ]- atom: 13 displacement: [ -0.0040736588530866, 0.0000000000000000, 0.0091326504120474 ] forces: - [ 0.0005415200000000, 0.0057482900000000, 0.0106111900000000 ] - [ -0.0004554000000000, -0.0000040600000000, -0.0003636200000000 ] - [ -0.0012889500000000, -0.0001565800000000, -0.0014826500000000 ] - [ -0.0004174600000000, 0.0000047700000000, -0.0003603000000000 ] - [ -0.0009934100000000, -0.0003575600000000, -0.0002178700000000 ] - [ -0.0007630800000000, -0.0000122100000000, -0.0006619400000000 ] - [ -0.0009104900000000, 0.0004389900000000, -0.0002145000000000 ] - [ -0.0001151900000000, -0.0000154800000000, 0.0000697500000000 ] - [ -0.0001780900000000, -0.0000163700000000, 0.0001947600000000 ] - [ 0.0000346200000000, 0.0000242000000000, 0.0002330200000000 ] - [ -0.0000459300000000, 0.0000320500000000, 0.0002307800000000 ] - [ -0.0000017000000000, -0.0000283200000000, 0.0001229500000000 ] - [ 0.0154045600000000, -0.0896967400000000, -0.1053175500000000 ] - [ 0.0001998800000000, 0.0001747600000000, -0.0005807600000000 ] - [ 0.0001552700000000, 0.0024385300000000, 0.0006610100000000 ] - [ 0.0002211500000000, 0.0002653500000000, -0.0005492700000000 ] - [ -0.0000143800000000, 0.0003379600000000, -0.0000448400000000 ] - [ 0.0002922600000000, 0.0000921500000000, -0.0005965100000000 ] - [ 0.0003968300000000, 0.0010327800000000, -0.0002418500000000 ] - [ 0.0002363500000000, 0.0004202200000000, -0.0004235600000000 ] - [ 0.0000449100000000, 0.0006163300000000, -0.0000245700000000 ] - [ 0.0003999200000000, 0.0001274100000000, -0.0005491400000000 ] - [ 0.0002109400000000, 0.0006189500000000, -0.0003200200000000 ] - [ 0.0002333300000000, 0.0004026000000000, -0.0004242400000000 ] - [ 0.0013155000000000, 0.0043815500000000, -0.0059698800000000 ] - [ 0.0002161400000000, -0.0002502600000000, -0.0005483200000000 ] - [ 0.0012871000000000, -0.0057363700000000, -0.0209898300000000 ] - [ 0.0002043600000000, -0.0001891600000000, -0.0005820500000000 ] - [ -0.0001346200000000, -0.0003302800000000, 0.0000864200000000 ] - [ 0.0002563300000000, -0.0003486400000000, -0.0004635800000000 ] - [ 0.0003176800000000, -0.0009361700000000, -0.0002307400000000 ] - [ 0.0002680800000000, -0.0001649900000000, -0.0005597100000000 ] - [ 0.0001604000000000, -0.0013871100000000, 0.0002113800000000 ] - [ 0.0002382800000000, -0.0003223200000000, -0.0004708900000000 ] - [ 0.0001178700000000, -0.0002788300000000, -0.0003173300000000 ] - [ 0.0003975400000000, -0.0002082700000000, -0.0005026000000000 ] - [ -0.0010769400000000, -0.0002344900000000, -0.0008890100000000 ] - [ -0.0005386700000000, -0.0000719600000000, -0.0007514600000000 ] - [ -0.0007723700000000, 0.0001091100000000, -0.0005146700000000 ] - [ -0.0002916400000000, 0.0000681000000000, -0.0003095600000000 ] - [ 0.0032703400000000, -0.0005802900000000, 0.0034809600000000 ] - [ -0.0004174000000000, -0.0000041600000000, -0.0002157600000000 ] - [ -0.0012385600000000, -0.0001715800000000, -0.0010135500000000 ] - [ -0.0003841600000000, 0.0000035300000000, -0.0001606100000000 ] - [ -0.0000715000000000, -0.0000003900000000, 0.0002072000000000 ] - [ 0.0000309300000000, -0.0000188400000000, 0.0002799500000000 ] - [ -0.0002885900000000, 0.0000009100000000, -0.0000360700000000 ] - [ -0.0000628400000000, 0.0000211600000000, 0.0001683400000000 ] - [ 0.0004593700000000, -0.0002763500000000, -0.0009576900000000 ] - [ -0.0001994000000000, 0.0002517400000000, -0.0006923600000000 ] - [ 0.0000280200000000, 0.0002589900000000, -0.0005908200000000 ] - [ 0.0005356900000000, -0.0001151300000000, -0.0009253500000000 ] - [ 0.0003053400000000, 0.0013650300000000, 0.0002901100000000 ] - [ 0.0001630000000000, 0.0003797900000000, -0.0004025500000000 ] - [ 0.0003523900000000, -0.0001199800000000, -0.0007799200000000 ] - [ 0.0001968100000000, 0.0004257900000000, -0.0003856100000000 ] - [ 0.0001763700000000, 0.0003620500000000, -0.0003937100000000 ] - [ 0.0003625800000000, -0.0002088400000000, -0.0007769500000000 ] - [ 0.0002099800000000, 0.0003934100000000, -0.0003811200000000 ] - [ 0.0000236900000000, 0.0013246600000000, 0.0001688500000000 ] - [ 0.0000942900000000, -0.0004232300000000, -0.0006455500000000 ] - [ -0.0000981400000000, -0.0004385600000000, -0.0007354200000000 ] - [ 0.0002193200000000, 0.0004115500000000, -0.0009490200000000 ] - [ 0.0003668100000000, 0.0003165400000000, -0.0008816400000000 ] - [ 0.0002241300000000, -0.0014860800000000, 0.0002277100000000 ] - [ 0.0001652000000000, -0.0004856500000000, -0.0003544600000000 ] - [ 0.0002801500000000, 0.0002190000000000, -0.0008123200000000 ] - [ 0.0001958800000000, -0.0003206500000000, -0.0004344700000000 ] - [ 0.0001835300000000, -0.0004535400000000, -0.0003461200000000 ] - [ 0.0001033500000000, -0.0013425600000000, 0.0001781500000000 ] - [ 0.0002054400000000, -0.0003007600000000, -0.0004289900000000 ] - [ 0.0003341300000000, 0.0002527700000000, -0.0007894300000000 ] - [ -0.0002127400000000, 0.0004014800000000, 0.0007156300000000 ] - [ -0.0002557800000000, 0.0001550700000000, 0.0009392400000000 ] - [ -0.0001875100000000, -0.0004035600000000, 0.0006431800000000 ] - [ -0.0008710200000000, -0.0002056500000000, 0.0006415000000000 ] - [ -0.0005173800000000, 0.0000251500000000, 0.0001451800000000 ] - [ -0.0007152700000000, 0.0005144200000000, 0.0000622500000000 ] - [ -0.0005848400000000, -0.0000249600000000, 0.0001858000000000 ] - [ -0.0006852600000000, -0.0005112800000000, 0.0000879400000000 ] - [ -0.0021948400000000, -0.0001198100000000, -0.0020408600000000 ] - [ -0.0003774700000000, 0.0000096500000000, 0.0003407800000000 ] - [ -0.0003232100000000, -0.0000391100000000, 0.0010177100000000 ] - [ -0.0004241300000000, -0.0000086800000000, 0.0004048700000000 ] - [ -0.0030968900000000, -0.0089467900000000, 0.0013430200000000 ] - [ -0.0004731900000000, 0.0000445600000000, 0.0004658900000000 ] - [ -0.0007184100000000, -0.0040893800000000, 0.0037078600000000 ] - [ -0.0004855000000000, -0.0000461500000000, 0.0004483700000000 ] - [ -0.0004156400000000, 0.0000201100000000, -0.0001557300000000 ] - [ -0.0007435300000000, 0.0001022500000000, 0.0002476800000000 ] - [ -0.0005017700000000, -0.0000288600000000, 0.0001193300000000 ] - [ -0.0006590900000000, -0.0001029100000000, 0.0002905200000000 ] - [ -0.0000564700000000, 0.0007868200000000, -0.0000981500000000 ] - [ -0.0004916600000000, 0.0001101700000000, 0.0005752600000000 ] - [ -0.0003221600000000, -0.0002533800000000, 0.0003368300000000 ] - [ -0.0006062100000000, -0.0001122300000000, 0.0004197900000000 ] - [ -0.0134165700000000, 0.1010896700000000, 0.1138910700000000 ] - [ 0.0004877000000000, 0.0000106700000000, 0.0010055000000000 ] - [ 0.0005249400000000, -0.0044515200000000, 0.0038567100000000 ] - [ 0.0004780100000000, -0.0000118700000000, 0.0009463500000000 ] - [ 0.0007821500000000, 0.0005724000000000, 0.0003719400000000 ] - [ 0.0006675500000000, 0.0000363700000000, 0.0012293000000000 ] - [ 0.0007872800000000, -0.0008760500000000, 0.0002494900000000 ] - [ 0.0002451100000000, -0.0000265200000000, 0.0005511400000000 ] - [ 0.0003784600000000, -0.0001743500000000, 0.0003354400000000 ] - [ -0.0000233800000000, 0.0000381300000000, 0.0005174400000000 ] - [ 0.0003091700000000, 0.0004895600000000, -0.0001250700000000 ] - [ 0.0001969500000000, -0.0000364800000000, 0.0005267700000000 ] - [ 0.0006551300000000, 0.0003598000000000, 0.0014820100000000 ] - [ 0.0008687600000000, 0.0001571600000000, 0.0013976200000000 ] - [ 0.0006300800000000, -0.0003586700000000, 0.0013372500000000 ] - [ 0.0001718100000000, -0.0001640200000000, 0.0013156900000000 ] - [ -0.0016231000000000, 0.0002730900000000, -0.0022339300000000 ] - [ 0.0005179800000000, 0.0000661000000000, 0.0006681400000000 ] - [ 0.0008819400000000, -0.0000035500000000, 0.0016997700000000 ] - [ 0.0004362700000000, -0.0000645200000000, 0.0006755800000000 ] - [ 0.0002551100000000, 0.0000560500000000, 0.0004118100000000 ] - [ 0.0001733900000000, 0.0009222300000000, 0.0002473300000000 ] - [ 0.0003726400000000, -0.0000572600000000, 0.0005861500000000 ] - [ 0.0002839300000000, -0.0009516600000000, 0.0003524100000000 ]- atom: 13 displacement: [ 0.0040736588530866, 0.0000000000000000, -0.0091326504120474 ] forces: - [ -0.0011574200000000, -0.0060230500000000, -0.0109260300000000 ] - [ -0.0002196900000000, 0.0000042400000000, -0.0000502500000000 ] - [ 0.0005917600000000, 0.0001545100000000, 0.0010459700000000 ] - [ -0.0002605400000000, -0.0000048500000000, -0.0000571100000000 ] - [ 0.0003037700000000, 0.0003533700000000, -0.0002049400000000 ] - [ 0.0000817800000000, 0.0000124300000000, 0.0002398000000000 ] - [ 0.0002263400000000, -0.0004354200000000, -0.0002022200000000 ] - [ -0.0005568200000000, 0.0000151400000000, -0.0004799900000000 ] - [ -0.0005019100000000, 0.0000162600000000, -0.0006107300000000 ] - [ -0.0007057100000000, -0.0000239100000000, -0.0006415500000000 ] - [ -0.0006327800000000, -0.0000323200000000, -0.0006475200000000 ] - [ -0.0006716900000000, 0.0000281500000000, -0.0005350400000000 ] - [ -0.0143851200000000, 0.0960985600000000, 0.1063520300000000 ] - [ 0.0002898800000000, 0.0003002000000000, -0.0004821200000000 ] - [ 0.0003325500000000, -0.0019271100000000, -0.0017032900000000 ] - [ 0.0002677500000000, 0.0002151400000000, -0.0005102700000000 ] - [ 0.0005002000000000, 0.0001388900000000, -0.0010116300000000 ] - [ 0.0001976500000000, 0.0003832100000000, -0.0004657700000000 ] - [ 0.0000936300000000, -0.0005484400000000, -0.0008169500000000 ] - [ 0.0002527900000000, 0.0000589200000000, -0.0006370100000000 ] - [ 0.0004434300000000, -0.0001528600000000, -0.0010429300000000 ] - [ 0.0000926200000000, 0.0003465600000000, -0.0005134700000000 ] - [ 0.0002778900000000, -0.0001238100000000, -0.0007294200000000 ] - [ 0.0002553600000000, 0.0000775400000000, -0.0006352700000000 ] - [ -0.0008115800000000, -0.0047917800000000, 0.0048210000000000 ] - [ 0.0002728200000000, -0.0002297300000000, -0.0005114700000000 ] - [ -0.0007076100000000, 0.0055319700000000, 0.0200172900000000 ] - [ 0.0002853600000000, -0.0002859300000000, -0.0004806500000000 ] - [ 0.0006212000000000, -0.0001463400000000, -0.0011443300000000 ] - [ 0.0002330300000000, -0.0001295200000000, -0.0005975500000000 ] - [ 0.0001721900000000, 0.0004517700000000, -0.0008273600000000 ] - [ 0.0002216100000000, -0.0003110500000000, -0.0005021700000000 ] - [ 0.0003292800000000, 0.0009246200000000, -0.0012811200000000 ] - [ 0.0002504500000000, -0.0001570000000000, -0.0005890200000000 ] - [ 0.0003685000000000, -0.0002050800000000, -0.0007366400000000 ] - [ 0.0000948600000000, -0.0002662100000000, -0.0005596400000000 ] - [ 0.0004040300000000, 0.0002348500000000, 0.0004732300000000 ] - [ -0.0001403400000000, 0.0000706100000000, 0.0003304700000000 ] - [ 0.0000878000000000, -0.0001075000000000, 0.0000939400000000 ] - [ -0.0003849600000000, -0.0000666800000000, -0.0001069800000000 ] - [ -0.0039129400000000, 0.0005764800000000, -0.0038556200000000 ] - [ -0.0002603600000000, 0.0000039000000000, -0.0002010800000000 ] - [ 0.0005542200000000, 0.0001719200000000, 0.0005894000000000 ] - [ -0.0002915800000000, -0.0000031300000000, -0.0002539700000000 ] - [ -0.0006029100000000, 0.0000004500000000, -0.0006202800000000 ] - [ -0.0007039300000000, 0.0000182500000000, -0.0006901200000000 ] - [ -0.0003889800000000, -0.0000008800000000, -0.0003786500000000 ] - [ -0.0006127300000000, -0.0000205900000000, -0.0005807500000000 ] - [ 0.0000323000000000, 0.0007552400000000, -0.0001031300000000 ] - [ 0.0006830100000000, 0.0002237800000000, -0.0003711400000000 ] - [ 0.0004589200000000, 0.0002178200000000, -0.0004713000000000 ] - [ -0.0000422900000000, 0.0005929900000000, -0.0001385400000000 ] - [ 0.0001839300000000, -0.0008775800000000, -0.0013438700000000 ] - [ 0.0003256900000000, 0.0000970000000000, -0.0006591400000000 ] - [ 0.0001378200000000, 0.0005951000000000, -0.0002834400000000 ] - [ 0.0002928400000000, 0.0000508000000000, -0.0006768400000000 ] - [ 0.0003133700000000, 0.0001169000000000, -0.0006663000000000 ] - [ 0.0001262400000000, 0.0006783800000000, -0.0002895900000000 ] - [ 0.0002789200000000, 0.0000844200000000, -0.0006792700000000 ] - [ 0.0004622100000000, -0.0008233000000000, -0.0012150100000000 ] - [ 0.0003955100000000, -0.0000654000000000, -0.0004087800000000 ] - [ 0.0005870400000000, -0.0000450900000000, -0.0003273100000000 ] - [ 0.0002702300000000, -0.0008777300000000, -0.0001191900000000 ] - [ 0.0001228000000000, -0.0007866000000000, -0.0001835300000000 ] - [ 0.0002653100000000, 0.0009963000000000, -0.0012817000000000 ] - [ 0.0003236400000000, 0.0000059200000000, -0.0007060000000000 ] - [ 0.0002096100000000, -0.0006919200000000, -0.0002512500000000 ] - [ 0.0002936200000000, -0.0001528400000000, -0.0006291100000000 ] - [ 0.0003062400000000, -0.0000263900000000, -0.0007133600000000 ] - [ 0.0003789200000000, 0.0008420200000000, -0.0012266400000000 ] - [ 0.0002833800000000, -0.0001757700000000, -0.0006320500000000 ] - [ 0.0001562700000000, -0.0007228600000000, -0.0002753300000000 ] - [ -0.0008608700000000, -0.0003971600000000, 0.0001593800000000 ] - [ -0.0008181100000000, -0.0001512000000000, -0.0000688500000000 ] - [ -0.0008830400000000, 0.0003997000000000, 0.0002288600000000 ] - [ -0.0002108700000000, 0.0002008300000000, 0.0002282200000000 ] - [ -0.0005556400000000, -0.0000245200000000, 0.0007216800000000 ] - [ -0.0003630300000000, -0.0005091700000000, 0.0008016300000000 ] - [ -0.0004893300000000, 0.0000247900000000, 0.0006828400000000 ] - [ -0.0003924500000000, 0.0005061700000000, 0.0007766800000000 ] - [ 0.0010817700000000, 0.0001299600000000, 0.0028575000000000 ] - [ -0.0006976900000000, -0.0000082500000000, 0.0005253200000000 ] - [ -0.0007465500000000, 0.0000369000000000, -0.0001394400000000 ] - [ -0.0006515900000000, 0.0000074300000000, 0.0004622700000000 ] - [ 0.0019749500000000, 0.0087135800000000, -0.0004338000000000 ] - [ -0.0006025300000000, -0.0000435100000000, 0.0004026300000000 ] - [ -0.0003557800000000, 0.0040768100000000, -0.0028478500000000 ] - [ -0.0005896600000000, 0.0000451100000000, 0.0004202300000000 ] - [ -0.0006589500000000, -0.0000193800000000, 0.0010206200000000 ] - [ -0.0003341100000000, -0.0000999000000000, 0.0006189900000000 ] - [ -0.0005722900000000, 0.0000281100000000, 0.0007461700000000 ] - [ -0.0004184400000000, 0.0001007700000000, 0.0005759600000000 ] - [ -0.0010246700000000, -0.0007919200000000, 0.0009801500000000 ] - [ -0.0005845600000000, -0.0001074400000000, 0.0002931800000000 ] - [ -0.0007458000000000, 0.0002425600000000, 0.0005229300000000 ] - [ -0.0004708000000000, 0.0001096500000000, 0.0004471400000000 ] - [ 0.0135801500000000, -0.1067875500000000, -0.1144801500000000 ] - [ 0.0002773300000000, -0.0000109300000000, 0.0006689000000000 ] - [ 0.0002556500000000, 0.0043830400000000, -0.0021381400000000 ] - [ 0.0003120900000000, 0.0000113000000000, 0.0007159800000000 ] - [ 0.0000059500000000, -0.0005641800000000, 0.0012937400000000 ] - [ 0.0001119000000000, -0.0000363900000000, 0.0004449600000000 ] - [ -0.0000157000000000, 0.0008673900000000, 0.0014193500000000 ] - [ 0.0005172100000000, 0.0000257300000000, 0.0011185100000000 ] - [ 0.0003955200000000, 0.0001862300000000, 0.0013370200000000 ] - [ 0.0007800900000000, -0.0000381700000000, 0.0011526100000000 ] - [ 0.0004642800000000, -0.0005110100000000, 0.0017937400000000 ] - [ 0.0005731200000000, 0.0000359400000000, 0.0011398100000000 ] - [ 0.0001376300000000, -0.0003545700000000, 0.0001741300000000 ] - [ -0.0000788700000000, -0.0001518400000000, 0.0002732000000000 ] - [ 0.0001394900000000, 0.0003522900000000, 0.0003444400000000 ] - [ 0.0006066500000000, 0.0001585300000000, 0.0003560300000000 ] - [ 0.0023729900000000, -0.0002711200000000, 0.0038770000000000 ] - [ 0.0002563700000000, -0.0000640800000000, 0.0010020500000000 ] - [ -0.0001012300000000, 0.0000018500000000, -0.0000237100000000 ] - [ 0.0003207800000000, 0.0000620000000000, 0.0010026300000000 ] - [ 0.0005173100000000, -0.0000555100000000, 0.0012537300000000 ] - [ 0.0005927700000000, -0.0009036300000000, 0.0014180600000000 ] - [ 0.0004008900000000, 0.0000557500000000, 0.0010828500000000 ] - [ 0.0005090100000000, 0.0009330700000000, 0.0013003900000000 ]- atom: 73 displacement: [ 0.0099998455373676, 0.0000000000000000, -0.0000555808311264 ] forces: - [ -0.0000921700000000, 0.0000000000000000, 0.0005722500000000 ] - [ -0.0010047600000000, 0.0000000000000000, -0.0013480600000000 ] - [ 0.0000134500000000, 0.0000000000000000, 0.0001629800000000 ] - [ -0.0007291100000000, 0.0000000000000000, -0.0006327600000000 ] - [ -0.0009963200000000, 0.0000000000000000, -0.0083757000000000 ] - [ -0.0006922000000000, 0.0000000000000000, -0.0004003400000000 ] - [ 0.0001943800000000, 0.0000000000000000, 0.0002502200000000 ] - [ -0.0006402100000000, 0.0000000000000000, -0.0003438100000000 ] - [ 0.0002083400000000, 0.0000000000000000, 0.0001378500000000 ] - [ -0.0007993400000000, 0.0000000000000000, -0.0007086100000000 ] - [ 0.0000347400000000, 0.0000000000000000, 0.0000199700000000 ] - [ -0.0006371700000000, 0.0000000000000000, -0.0005107900000000 ] - [ -0.0001557900000000, 0.0001451500000000, -0.0003550500000000 ] - [ -0.0005146200000000, 0.0007186500000000, -0.0005643800000000 ] - [ 0.0002364000000000, 0.0007267300000000, -0.0001532200000000 ] - [ 0.0003576600000000, -0.0001639800000000, -0.0008391100000000 ] - [ 0.0015674600000000, -0.0034354400000000, -0.0017166200000000 ] - [ 0.0001581800000000, 0.0003361900000000, -0.0003950300000000 ] - [ 0.0002171500000000, 0.0004956000000000, -0.0003129700000000 ] - [ 0.0002001100000000, 0.0002873200000000, -0.0004267200000000 ] - [ 0.0002348900000000, 0.0003371900000000, -0.0005130200000000 ] - [ 0.0002729600000000, 0.0000290400000000, -0.0007070200000000 ] - [ 0.0002584700000000, 0.0002650100000000, -0.0005750800000000 ] - [ 0.0002878600000000, -0.0000048700000000, -0.0006679100000000 ] - [ 0.0002364000000000, -0.0007267300000000, -0.0001532200000000 ] - [ 0.0003576600000000, 0.0001639800000000, -0.0008391100000000 ] - [ -0.0001557900000000, -0.0001451500000000, -0.0003550500000000 ] - [ -0.0005146200000000, -0.0007186500000000, -0.0005643800000000 ] - [ 0.0002171500000000, -0.0004956000000000, -0.0003129700000000 ] - [ 0.0002001100000000, -0.0002873200000000, -0.0004267200000000 ] - [ 0.0015674600000000, 0.0034354400000000, -0.0017166200000000 ] - [ 0.0001581800000000, -0.0003361900000000, -0.0003950300000000 ] - [ 0.0002584700000000, -0.0002650100000000, -0.0005750800000000 ] - [ 0.0002878600000000, 0.0000048700000000, -0.0006679100000000 ] - [ 0.0002348900000000, -0.0003371900000000, -0.0005130200000000 ] - [ 0.0002729600000000, -0.0000290400000000, -0.0007070200000000 ] - [ -0.0005019300000000, 0.0000028700000000, -0.0003298200000000 ] - [ 0.0000259200000000, 0.0008659300000000, -0.0005180400000000 ] - [ -0.0005019300000000, -0.0000028700000000, -0.0003298200000000 ] - [ 0.0000259200000000, -0.0008659300000000, -0.0005180400000000 ] - [ -0.0007698900000000, 0.0000244400000000, -0.0005968200000000 ] - [ -0.0004029800000000, 0.0003821700000000, 0.0002308400000000 ] - [ -0.0007698900000000, -0.0000244400000000, -0.0005968200000000 ] - [ -0.0004029800000000, -0.0003821700000000, 0.0002308400000000 ] - [ -0.0007619400000000, 0.0000284500000000, -0.0006575100000000 ] - [ -0.0002812900000000, 0.0000095800000000, -0.0001113500000000 ] - [ -0.0007619400000000, -0.0000284500000000, -0.0006575100000000 ] - [ -0.0002812900000000, -0.0000095800000000, -0.0001113500000000 ] - [ 0.0001315600000000, 0.0002653400000000, -0.0005236500000000 ] - [ 0.0003012600000000, 0.0004799000000000, -0.0007097000000000 ] - [ 0.0001264500000000, 0.0002676700000000, -0.0005121300000000 ] - [ 0.0063257700000000, -0.0005537600000000, -0.0006162000000000 ] - [ 0.0001955900000000, 0.0000644300000000, -0.0006260400000000 ] - [ 0.0003734600000000, 0.0007426100000000, -0.0002427500000000 ] - [ 0.0001447800000000, 0.0002388100000000, -0.0005241200000000 ] - [ 0.0002163400000000, 0.0002879000000000, -0.0000135600000000 ] - [ 0.0002212700000000, 0.0000618500000000, -0.0006704900000000 ] - [ 0.0002565400000000, 0.0002969300000000, -0.0004862100000000 ] - [ 0.0002644700000000, -0.0000392500000000, -0.0007421300000000 ] - [ 0.0002137300000000, 0.0004203300000000, -0.0004090300000000 ] - [ 0.0001264500000000, -0.0002676700000000, -0.0005121300000000 ] - [ 0.0063257700000000, 0.0005537600000000, -0.0006162000000000 ] - [ 0.0001315600000000, -0.0002653400000000, -0.0005236500000000 ] - [ 0.0003012600000000, -0.0004799000000000, -0.0007097000000000 ] - [ 0.0001447800000000, -0.0002388100000000, -0.0005241200000000 ] - [ 0.0002163400000000, -0.0002879000000000, -0.0000135600000000 ] - [ 0.0001955900000000, -0.0000644300000000, -0.0006260400000000 ] - [ 0.0003734600000000, -0.0007426100000000, -0.0002427500000000 ] - [ 0.0002644700000000, 0.0000392500000000, -0.0007421300000000 ] - [ 0.0002137300000000, -0.0004203300000000, -0.0004090300000000 ] - [ 0.0002212700000000, -0.0000618500000000, -0.0006704900000000 ] - [ 0.0002565400000000, -0.0002969300000000, -0.0004862100000000 ] - [ -0.0243738200000000, 0.0000000000000000, -0.0080985600000000 ] - [ -0.0002670900000000, 0.0000000000000000, 0.0004796100000000 ] - [ -0.0008646200000000, 0.0000000000000000, 0.0003328500000000 ] - [ -0.0002829400000000, 0.0000000000000000, 0.0004827400000000 ] - [ -0.0007073400000000, 0.0000000000000000, -0.0002380500000000 ] - [ -0.0001926900000000, 0.0000000000000000, 0.0006990600000000 ] - [ -0.0006939500000000, 0.0000000000000000, 0.0000768100000000 ] - [ -0.0003810700000000, 0.0000000000000000, 0.0006179900000000 ] - [ -0.0007059800000000, 0.0000000000000000, -0.0000210800000000 ] - [ -0.0001944100000000, 0.0000000000000000, 0.0009724300000000 ] - [ -0.0006927600000000, 0.0000000000000000, 0.0002853300000000 ] - [ -0.0003821500000000, 0.0000000000000000, 0.0006885100000000 ] - [ 0.0000218100000000, 0.0005694500000000, 0.0003571500000000 ] - [ 0.0000137900000000, -0.0007396800000000, 0.0004184000000000 ] - [ 0.0000218100000000, -0.0005694500000000, 0.0003571500000000 ] - [ 0.0000137900000000, 0.0007396800000000, 0.0004184000000000 ] - [ -0.0006602400000000, 0.0011735200000000, 0.0012174100000000 ] - [ -0.0004847500000000, -0.0000120100000000, 0.0003334300000000 ] - [ -0.0006602400000000, -0.0011735200000000, 0.0012174100000000 ] - [ -0.0004847500000000, 0.0000120100000000, 0.0003334300000000 ] - [ -0.0004855100000000, -0.0000242300000000, 0.0004532500000000 ] - [ -0.0006599200000000, -0.0001088900000000, 0.0005836900000000 ] - [ -0.0004855100000000, 0.0000242300000000, 0.0004532500000000 ] - [ -0.0006599200000000, 0.0001088900000000, 0.0005836900000000 ] - [ 0.0005702700000000, 0.0000000000000000, 0.0002877000000000 ] - [ 0.0026301100000000, 0.0000000000000000, 0.0023614000000000 ] - [ 0.0002482400000000, 0.0000000000000000, 0.0001226000000000 ] - [ 0.0004992200000000, 0.0000000000000000, 0.0014697800000000 ] - [ 0.0148954300000000, 0.0000000000000000, 0.0231635400000000 ] - [ 0.0006803300000000, 0.0000000000000000, 0.0008002700000000 ] - [ 0.0001449600000000, 0.0000000000000000, 0.0003061600000000 ] - [ 0.0005933700000000, 0.0000000000000000, 0.0007978600000000 ] - [ 0.0001076300000000, 0.0000000000000000, 0.0005769400000000 ] - [ 0.0006567400000000, 0.0000000000000000, 0.0013070500000000 ] - [ 0.0001853900000000, 0.0000000000000000, 0.0007515000000000 ] - [ 0.0005243700000000, 0.0000000000000000, 0.0012054300000000 ] - [ 0.0005770000000000, -0.0000012500000000, 0.0009107400000000 ] - [ -0.0030739800000000, 0.0019662300000000, -0.0010683500000000 ] - [ 0.0005770000000000, 0.0000012500000000, 0.0009107400000000 ] - [ -0.0030739800000000, -0.0019662300000000, -0.0010683500000000 ] - [ 0.0006888400000000, 0.0000703100000000, 0.0011279800000000 ] - [ 0.0004322300000000, -0.0008133300000000, -0.0001455800000000 ] - [ 0.0006888400000000, -0.0000703100000000, 0.0011279800000000 ] - [ 0.0004322300000000, 0.0008133300000000, -0.0001455800000000 ] - [ 0.0006332500000000, -0.0000694300000000, 0.0013037000000000 ] - [ 0.0003692200000000, 0.0000704600000000, 0.0006675100000000 ] - [ 0.0006332500000000, 0.0000694300000000, 0.0013037000000000 ] - [ 0.0003692200000000, -0.0000704600000000, 0.0006675100000000 ]- atom: 73 displacement: [ -0.0099998455373676, 0.0000000000000000, 0.0000555808311264 ] forces: - [ -0.0005881600000000, 0.0000000000000000, -0.0009836600000000 ] - [ 0.0003239800000000, 0.0000000000000000, 0.0009440500000000 ] - [ -0.0006943000000000, 0.0000000000000000, -0.0005769300000000 ] - [ 0.0000501500000000, 0.0000000000000000, 0.0002248300000000 ] - [ 0.0005186900000000, 0.0000000000000000, 0.0081816700000000 ] - [ 0.0000107300000000, 0.0000000000000000, -0.0000157000000000 ] - [ -0.0008739800000000, 0.0000000000000000, -0.0006626700000000 ] - [ -0.0000423100000000, 0.0000000000000000, -0.0000743600000000 ] - [ -0.0008965500000000, 0.0000000000000000, -0.0005589400000000 ] - [ 0.0001137100000000, 0.0000000000000000, 0.0002884100000000 ] - [ -0.0007201800000000, 0.0000000000000000, -0.0004388000000000 ] - [ -0.0000473000000000, 0.0000000000000000, 0.0000931200000000 ] - [ 0.0006401000000000, 0.0003327100000000, -0.0007027300000000 ] - [ 0.0010057100000000, -0.0002441800000000, -0.0004921800000000 ] - [ 0.0002494200000000, -0.0002464200000000, -0.0009032400000000 ] - [ 0.0001239000000000, 0.0006446100000000, -0.0002164300000000 ] - [ -0.0010732400000000, 0.0039032700000000, 0.0006690300000000 ] - [ 0.0003276200000000, 0.0001396000000000, -0.0006661000000000 ] - [ 0.0002671200000000, -0.0000145500000000, -0.0007431500000000 ] - [ 0.0002854700000000, 0.0001911100000000, -0.0006329500000000 ] - [ 0.0002505800000000, 0.0001396700000000, -0.0005469300000000 ] - [ 0.0002122100000000, 0.0004493500000000, -0.0003517800000000 ] - [ 0.0002266600000000, 0.0002131800000000, -0.0004841200000000 ] - [ 0.0001966900000000, 0.0004830700000000, -0.0003913300000000 ] - [ 0.0002494200000000, 0.0002464200000000, -0.0009032400000000 ] - [ 0.0001239000000000, -0.0006446100000000, -0.0002164300000000 ] - [ 0.0006401000000000, -0.0003327100000000, -0.0007027300000000 ] - [ 0.0010057100000000, 0.0002441800000000, -0.0004921800000000 ] - [ 0.0002671200000000, 0.0000145500000000, -0.0007431500000000 ] - [ 0.0002854700000000, -0.0001911100000000, -0.0006329500000000 ] - [ -0.0010732400000000, -0.0039032700000000, 0.0006690300000000 ] - [ 0.0003276200000000, -0.0001396000000000, -0.0006661000000000 ] - [ 0.0002266600000000, -0.0002131800000000, -0.0004841200000000 ] - [ 0.0001966900000000, -0.0004830700000000, -0.0003913300000000 ] - [ 0.0002505800000000, -0.0001396700000000, -0.0005469300000000 ] - [ 0.0002122100000000, -0.0004493500000000, -0.0003517800000000 ] - [ -0.0001778700000000, -0.0000030200000000, -0.0000812600000000 ] - [ -0.0007325700000000, -0.0008728900000000, 0.0000866500000000 ] - [ -0.0001778700000000, 0.0000030200000000, -0.0000812600000000 ] - [ -0.0007325700000000, 0.0008728900000000, 0.0000866500000000 ] - [ 0.0000891100000000, -0.0000241100000000, 0.0001829900000000 ] - [ -0.0002800500000000, -0.0003858300000000, -0.0006504800000000 ] - [ 0.0000891100000000, 0.0000241100000000, 0.0001829900000000 ] - [ -0.0002800500000000, 0.0003858300000000, -0.0006504800000000 ] - [ 0.0000780500000000, -0.0000284500000000, 0.0002411600000000 ] - [ -0.0004043100000000, -0.0000097800000000, -0.0003077600000000 ] - [ 0.0000780500000000, 0.0000284500000000, 0.0002411600000000 ] - [ -0.0004043100000000, 0.0000097800000000, -0.0003077600000000 ] - [ 0.0003539700000000, 0.0002123500000000, -0.0005346600000000 ] - [ 0.0001782700000000, 0.0000129900000000, -0.0003247000000000 ] - [ 0.0003590000000000, 0.0002106100000000, -0.0005460800000000 ] - [ -0.0058684900000000, 0.0009159500000000, -0.0004909000000000 ] - [ 0.0002891700000000, 0.0004140500000000, -0.0004327200000000 ] - [ 0.0001107500000000, -0.0002703100000000, -0.0008188500000000 ] - [ 0.0003399300000000, 0.0002407100000000, -0.0005339600000000 ] - [ 0.0002707000000000, 0.0001908700000000, -0.0010504600000000 ] - [ 0.0002627200000000, 0.0004169500000000, -0.0003877900000000 ] - [ 0.0002285900000000, 0.0001763900000000, -0.0005763800000000 ] - [ 0.0002191700000000, 0.0005201500000000, -0.0003149300000000 ] - [ 0.0002714600000000, 0.0000531300000000, -0.0006537800000000 ] - [ 0.0003590000000000, -0.0002106100000000, -0.0005460800000000 ] - [ -0.0058684900000000, -0.0009159500000000, -0.0004909000000000 ] - [ 0.0003539700000000, -0.0002123500000000, -0.0005346600000000 ] - [ 0.0001782700000000, -0.0000129900000000, -0.0003247000000000 ] - [ 0.0003399300000000, -0.0002407100000000, -0.0005339600000000 ] - [ 0.0002707000000000, -0.0001908700000000, -0.0010504600000000 ] - [ 0.0002891700000000, -0.0004140500000000, -0.0004327200000000 ] - [ 0.0001107500000000, 0.0002703100000000, -0.0008188500000000 ] - [ 0.0002191700000000, -0.0005201500000000, -0.0003149300000000 ] - [ 0.0002714600000000, -0.0000531300000000, -0.0006537800000000 ] - [ 0.0002627200000000, -0.0004169500000000, -0.0003877900000000 ] - [ 0.0002285900000000, -0.0001763900000000, -0.0005763800000000 ] - [ 0.0231131800000000, 0.0000000000000000, 0.0084051000000000 ] - [ -0.0008225600000000, 0.0000000000000000, 0.0003929800000000 ] - [ -0.0002211600000000, 0.0000000000000000, 0.0005267200000000 ] - [ -0.0008064500000000, 0.0000000000000000, 0.0003913400000000 ] - [ -0.0003817500000000, 0.0000000000000000, 0.0011231600000000 ] - [ -0.0008955000000000, 0.0000000000000000, 0.0001749100000000 ] - [ -0.0003944900000000, 0.0000000000000000, 0.0008039800000000 ] - [ -0.0007057700000000, 0.0000000000000000, 0.0002568300000000 ] - [ -0.0003835600000000, 0.0000000000000000, 0.0008966000000000 ] - [ -0.0008986800000000, 0.0000000000000000, -0.0001052400000000 ] - [ -0.0003959500000000, 0.0000000000000000, 0.0005904100000000 ] - [ -0.0007066800000000, 0.0000000000000000, 0.0001833700000000 ] - [ -0.0011069100000000, -0.0005648900000000, 0.0005156400000000 ] - [ -0.0011143900000000, 0.0007541200000000, 0.0004554000000000 ] - [ -0.0011069100000000, 0.0005648900000000, 0.0005156400000000 ] - [ -0.0011143900000000, -0.0007541200000000, 0.0004554000000000 ] - [ -0.0004280100000000, -0.0011711000000000, -0.0003425100000000 ] - [ -0.0006018600000000, 0.0000138000000000, 0.0005445800000000 ] - [ -0.0004280100000000, 0.0011711000000000, -0.0003425100000000 ] - [ -0.0006018600000000, -0.0000138000000000, 0.0005445800000000 ] - [ -0.0006039600000000, 0.0000245100000000, 0.0004198000000000 ] - [ -0.0004206200000000, 0.0001108900000000, 0.0002963000000000 ] - [ -0.0006039600000000, -0.0000245100000000, 0.0004198000000000 ] - [ -0.0004206200000000, -0.0001108900000000, 0.0002963000000000 ] - [ 0.0002317200000000, 0.0000000000000000, 0.0013666100000000 ] - [ -0.0018686000000000, 0.0000000000000000, -0.0007419300000000 ] - [ 0.0005534600000000, 0.0000000000000000, 0.0015307100000000 ] - [ 0.0002843200000000, 0.0000000000000000, 0.0001882200000000 ] - [ -0.0139635300000000, 0.0000000000000000, -0.0212517600000000 ] - [ 0.0001160100000000, 0.0000000000000000, 0.0008622000000000 ] - [ 0.0006584600000000, 0.0000000000000000, 0.0013455700000000 ] - [ 0.0002203500000000, 0.0000000000000000, 0.0008570900000000 ] - [ 0.0006964800000000, 0.0000000000000000, 0.0010867500000000 ] - [ 0.0001543900000000, 0.0000000000000000, 0.0003502600000000 ] - [ 0.0006172300000000, 0.0000000000000000, 0.0009099900000000 ] - [ 0.0002803500000000, 0.0000000000000000, 0.0004534800000000 ] - [ 0.0002155800000000, 0.0000013600000000, 0.0007474200000000 ] - [ 0.0038555800000000, -0.0021183000000000, 0.0028167400000000 ] - [ 0.0002155800000000, -0.0000013600000000, 0.0007474200000000 ] - [ 0.0038555800000000, 0.0021183000000000, 0.0028167400000000 ] - [ 0.0001118200000000, -0.0000701700000000, 0.0005289700000000 ] - [ 0.0003802200000000, 0.0008236900000000, 0.0018089000000000 ] - [ 0.0001118200000000, 0.0000701700000000, 0.0005289700000000 ] - [ 0.0003802200000000, -0.0008236900000000, 0.0018089000000000 ] - [ 0.0001689200000000, 0.0000708200000000, 0.0003548000000000 ] - [ 0.0004258900000000, -0.0000700100000000, 0.0010006100000000 ] - [ 0.0001689200000000, -0.0000708200000000, 0.0003548000000000 ] - [ 0.0004258900000000, 0.0000700100000000, 0.0010006100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003396800000000, 0.0001427500000000, -0.0002097500000000 ] - [ -0.0003370600000000, 0.0000390100000000, -0.0002055600000000 ] - [ -0.0003416200000000, -0.0000863500000000, -0.0002092900000000 ] - [ -0.0003388000000000, -0.0000751100000000, -0.0002075400000000 ] - [ -0.0002801400000000, 0.0070385400000000, -0.0001564300000000 ] - [ -0.0003390000000000, 0.0000437500000000, -0.0002081000000000 ] - [ -0.0003433300000000, -0.0000251400000000, -0.0002117900000000 ] - [ -0.0003387100000000, -0.0000512900000000, -0.0002076000000000 ] - [ -0.0003391300000000, -0.0000046700000000, -0.0002071600000000 ] - [ -0.0003363800000000, 0.0000245800000000, -0.0002044400000000 ] - [ -0.0003411400000000, 0.0000075000000000, -0.0002089300000000 ] - [ -0.0003382200000000, -0.0000219700000000, -0.0002062900000000 ] - [ 0.0000596300000000, 0.0008246200000000, -0.0001754300000000 ] - [ 0.0004508700000000, 0.0007433300000000, -0.0002715100000000 ] - [ 0.0002993200000000, -0.0004194100000000, -0.0009475600000000 ] - [ 0.0002125800000000, -0.0002560600000000, -0.0007669900000000 ] - [ -0.0005240700000000, 0.0007256700000000, -0.0009991800000000 ] - [ 0.0002705100000000, 0.0003508300000000, -0.0005086700000000 ] - [ 0.0002411900000000, 0.0000100800000000, -0.0005767400000000 ] - [ 0.0002195200000000, 0.0001255100000000, -0.0005509200000000 ] - [ 0.0002541700000000, 0.0003193200000000, -0.0004978100000000 ] - [ 0.0000944500000000, 0.0010705700000000, -0.0000351500000000 ] - [ 0.0002337100000000, 0.0001596700000000, -0.0005619600000000 ] - [ 0.0003813300000000, -0.0005871300000000, -0.0010253500000000 ] - [ 0.0001887300000000, -0.0008921500000000, -0.0001161200000000 ] - [ 0.0002764400000000, -0.0007348400000000, -0.0002928600000000 ] - [ 0.0004308800000000, 0.0003452700000000, -0.0008854300000000 ] - [ 0.0000382800000000, 0.0002680500000000, -0.0007913400000000 ] - [ 0.0002476900000000, -0.0004605400000000, -0.0004897200000000 ] - [ 0.0002689100000000, -0.0003506500000000, -0.0005108700000000 ] - [ 0.0010032000000000, 0.0002074200000000, -0.0000455000000000 ] - [ 0.0002175400000000, -0.0001269300000000, -0.0005522400000000 ] - [ 0.0002542500000000, -0.0003174600000000, -0.0004980700000000 ] - [ 0.0001065200000000, -0.0010675900000000, -0.0000329100000000 ] - [ 0.0002340700000000, -0.0001594600000000, -0.0005615200000000 ] - [ 0.0003926800000000, 0.0005901700000000, -0.0010239700000000 ] - [ -0.0003544700000000, 0.0000004600000000, -0.0001684700000000 ] - [ 0.0037208500000000, 0.0015900600000000, 0.0034212800000000 ] - [ -0.0003235400000000, 0.0000004800000000, -0.0002467800000000 ] - [ -0.0043723200000000, 0.0015641400000000, -0.0038315600000000 ] - [ -0.0007965500000000, 0.0000406500000000, -0.0007933200000000 ] - [ 0.0002160100000000, -0.0003066300000000, -0.0003424400000000 ] - [ 0.0001183600000000, 0.0000404400000000, 0.0003763600000000 ] - [ -0.0008922200000000, -0.0003075000000000, -0.0000748600000000 ] - [ -0.0004574200000000, 0.0000133100000000, -0.0002723200000000 ] - [ -0.0004209300000000, 0.0000024700000000, -0.0002373900000000 ] - [ -0.0002172800000000, 0.0000135600000000, -0.0001389800000000 ] - [ -0.0002589000000000, 0.0000023100000000, -0.0001788200000000 ] - [ 0.0002666400000000, 0.0001321000000000, -0.0005694000000000 ] - [ 0.0006614500000000, -0.0047037900000000, -0.0048214400000000 ] - [ 0.0002248800000000, 0.0003453300000000, -0.0004909900000000 ] - [ 0.0006392300000000, -0.0075956200000000, -0.0101128100000000 ] - [ 0.0002623500000000, 0.0000329700000000, -0.0006439700000000 ] - [ 0.0000813500000000, -0.0004826500000000, -0.0008740500000000 ] - [ 0.0002202900000000, 0.0004475900000000, -0.0004217100000000 ] - [ -0.0000714800000000, 0.0007157800000000, 0.0001912600000000 ] - [ 0.0003367700000000, 0.0000824400000000, -0.0006002700000000 ] - [ 0.0001881000000000, -0.0000174500000000, -0.0005847700000000 ] - [ 0.0001493600000000, 0.0003965900000000, -0.0004610100000000 ] - [ 0.0002925800000000, 0.0004816100000000, -0.0004859500000000 ] - [ 0.0002637900000000, -0.0001325100000000, -0.0005691000000000 ] - [ -0.0000799500000000, -0.0078290900000000, 0.0088999000000000 ] - [ 0.0002220500000000, -0.0003462100000000, -0.0004904600000000 ] - [ -0.0001731500000000, -0.0051692300000000, 0.0037466600000000 ] - [ 0.0002688400000000, -0.0000287100000000, -0.0006396400000000 ] - [ 0.0005591300000000, 0.0002480500000000, -0.0012556300000000 ] - [ 0.0002261000000000, -0.0004456000000000, -0.0004161700000000 ] - [ 0.0004042300000000, -0.0009570000000000, -0.0001873800000000 ] - [ 0.0003394100000000, -0.0000819700000000, -0.0005984200000000 ] - [ 0.0001947200000000, 0.0000063900000000, -0.0005744600000000 ] - [ 0.0001521200000000, -0.0003965000000000, -0.0004591200000000 ] - [ 0.0002991200000000, -0.0005008900000000, -0.0004711800000000 ] - [ -0.0006292300000000, -0.0421607300000000, 0.0009623400000000 ] - [ -0.0005398400000000, -0.0001288300000000, 0.0004350300000000 ] - [ -0.0005383700000000, 0.0035994300000000, 0.0004405300000000 ] - [ -0.0005395300000000, 0.0001463600000000, 0.0004348000000000 ] - [ -0.0005372900000000, -0.0004643600000000, 0.0004335100000000 ] - [ -0.0005410100000000, -0.0001596800000000, 0.0004337000000000 ] - [ -0.0005382900000000, 0.0005291900000000, 0.0004366000000000 ] - [ -0.0005398600000000, 0.0001624800000000, 0.0004342600000000 ] - [ -0.0005388900000000, -0.0004641000000000, 0.0004373300000000 ] - [ -0.0005399600000000, -0.0001597300000000, 0.0004335800000000 ] - [ -0.0005373900000000, 0.0005290300000000, 0.0004334600000000 ] - [ -0.0005400300000000, 0.0001625300000000, 0.0004336800000000 ] - [ 0.0002097600000000, 0.0002771200000000, 0.0004626700000000 ] - [ -0.0011097000000000, 0.0002789600000000, 0.0002699000000000 ] - [ -0.0012855200000000, 0.0002792700000000, 0.0004079600000000 ] - [ 0.0000263100000000, 0.0002772700000000, 0.0006001600000000 ] - [ -0.0004286600000000, -0.0000676700000000, 0.0004792600000000 ] - [ -0.0005144700000000, -0.0000000100000000, 0.0004281700000000 ] - [ -0.0006492000000000, -0.0000550200000000, 0.0003839500000000 ] - [ -0.0005636800000000, 0.0000003100000000, 0.0004417700000000 ] - [ -0.0005262400000000, -0.0000001900000000, 0.0003835600000000 ] - [ -0.0017242700000000, -0.0000624200000000, -0.0012112000000000 ] - [ -0.0005521000000000, 0.0000005400000000, 0.0004844200000000 ] - [ 0.0006383800000000, -0.0000602300000000, 0.0020708000000000 ] - [ 0.0003889000000000, -0.0006442400000000, 0.0008349500000000 ] - [ 0.0003827700000000, -0.0006502400000000, 0.0008364500000000 ] - [ 0.0003874200000000, 0.0007652100000000, 0.0008384500000000 ] - [ 0.0003983100000000, 0.0006242900000000, 0.0008290900000000 ] - [ 0.0003208800000000, -0.0049859800000000, 0.0007419000000000 ] - [ 0.0003900900000000, -0.0001583800000000, 0.0008340600000000 ] - [ 0.0003872200000000, 0.0002082100000000, 0.0008414800000000 ] - [ 0.0003849600000000, 0.0001624400000000, 0.0008364800000000 ] - [ 0.0003879600000000, -0.0000958000000000, 0.0008335600000000 ] - [ 0.0003827200000000, -0.0009902100000000, 0.0008332000000000 ] - [ 0.0003900800000000, 0.0000953700000000, 0.0008346900000000 ] - [ 0.0003883400000000, 0.0009833700000000, 0.0008320500000000 ] - [ 0.0003684000000000, 0.0000008000000000, 0.0008595000000000 ] - [ 0.0011119700000000, 0.0278859000000000, -0.0195464900000000 ] - [ 0.0004183000000000, 0.0000009900000000, 0.0008038800000000 ] - [ -0.0002829900000000, 0.0275378300000000, 0.0208533000000000 ] - [ 0.0006821500000000, -0.0000162900000000, 0.0013546300000000 ] - [ -0.0003409100000000, 0.0012900100000000, 0.0022983100000000 ] - [ 0.0000982400000000, -0.0000153300000000, 0.0003133000000000 ] - [ 0.0010984100000000, 0.0012724900000000, -0.0006000100000000 ] - [ 0.0003572200000000, -0.0000046400000000, 0.0009529200000000 ] - [ 0.0004366800000000, 0.0000093000000000, 0.0010404200000000 ] - [ 0.0004191800000000, -0.0000046900000000, 0.0007107000000000 ] - [ 0.0003540600000000, 0.0000147900000000, 0.0006210500000000 ]- atom: 73 displacement: [ -0.0040736588530866, 0.0000000000000000, 0.0091326504120474 ] forces: - [ 0.0002982600000000, 0.0000000000000000, -0.0001366900000000 ] - [ -0.0004320600000000, 0.0000000000000000, -0.0002178500000000 ] - [ 0.0000161500000000, 0.0000000000000000, 0.0000369800000000 ] - [ -0.0004672700000000, 0.0000000000000000, -0.0001966700000000 ] - [ -0.0088802800000000, 0.0000000000000000, -0.0023243900000000 ] - [ -0.0002204500000000, 0.0000000000000000, -0.0000875300000000 ] - [ 0.0004333000000000, 0.0000000000000000, 0.0006384800000000 ] - [ -0.0002836300000000, 0.0000000000000000, -0.0001798300000000 ] - [ -0.0007641500000000, 0.0000000000000000, -0.0008254700000000 ] - [ -0.0008288700000000, 0.0000000000000000, -0.0008489000000000 ] - [ -0.0003657200000000, 0.0000000000000000, -0.0004211800000000 ] - [ -0.0006537600000000, 0.0000000000000000, -0.0006332000000000 ] - [ 0.0005147600000000, 0.0006742900000000, -0.0002742400000000 ] - [ 0.0002177300000000, 0.0004373500000000, -0.0001608500000000 ] - [ 0.0003135100000000, 0.0004247500000000, -0.0004453200000000 ] - [ 0.0000583700000000, 0.0005586700000000, -0.0002573900000000 ] - [ 0.0005178200000000, -0.0025105600000000, -0.0021243300000000 ] - [ 0.0003445700000000, 0.0000530300000000, -0.0006464400000000 ] - [ 0.0001292200000000, 0.0007779300000000, -0.0000958000000000 ] - [ 0.0002880500000000, 0.0001584000000000, -0.0005870900000000 ] - [ 0.0003113900000000, -0.0000472600000000, -0.0007938700000000 ] - [ 0.0002653000000000, -0.0001152500000000, -0.0008092400000000 ] - [ 0.0002947600000000, 0.0000585800000000, -0.0007315400000000 ] - [ 0.0003006900000000, -0.0001146700000000, -0.0007818800000000 ] - [ 0.0003135100000000, -0.0004247500000000, -0.0004453200000000 ] - [ 0.0000583700000000, -0.0005586700000000, -0.0002573900000000 ] - [ 0.0005147600000000, -0.0006742900000000, -0.0002742400000000 ] - [ 0.0002177300000000, -0.0004373500000000, -0.0001608500000000 ] - [ 0.0001292200000000, -0.0007779300000000, -0.0000958000000000 ] - [ 0.0002880500000000, -0.0001584000000000, -0.0005870900000000 ] - [ 0.0005178200000000, 0.0025105600000000, -0.0021243300000000 ] - [ 0.0003445700000000, -0.0000530300000000, -0.0006464400000000 ] - [ 0.0002947600000000, -0.0000585800000000, -0.0007315400000000 ] - [ 0.0003006900000000, 0.0001146700000000, -0.0007818800000000 ] - [ 0.0003113900000000, 0.0000472600000000, -0.0007938700000000 ] - [ 0.0002653000000000, 0.0001152500000000, -0.0008092400000000 ] - [ -0.0003145000000000, 0.0000019200000000, -0.0001554400000000 ] - [ -0.0025477500000000, -0.0006255100000000, -0.0023478200000000 ] - [ -0.0003145000000000, -0.0000019200000000, -0.0001554400000000 ] - [ -0.0025477500000000, 0.0006255100000000, -0.0023478200000000 ] - [ -0.0001078600000000, -0.0000587200000000, 0.0001415900000000 ] - [ 0.0004220700000000, -0.0004504400000000, 0.0002220900000000 ] - [ -0.0001078600000000, 0.0000587200000000, 0.0001415900000000 ] - [ 0.0004220700000000, 0.0004504400000000, 0.0002220900000000 ] - [ -0.0009113700000000, 0.0000454500000000, -0.0008220200000000 ] - [ -0.0005099600000000, -0.0000318900000000, -0.0006188600000000 ] - [ -0.0009113700000000, -0.0000454500000000, -0.0008220200000000 ] - [ -0.0005099600000000, 0.0000318900000000, -0.0006188600000000 ] - [ 0.0002733500000000, 0.0002352000000000, -0.0005235400000000 ] - [ -0.0001061100000000, 0.0018213100000000, 0.0026703400000000 ] - [ 0.0002710300000000, 0.0002533800000000, -0.0005128300000000 ] - [ -0.0016212700000000, -0.0074291700000000, 0.0005692800000000 ] - [ 0.0002191700000000, 0.0002260000000000, -0.0005225800000000 ] - [ 0.0000666500000000, -0.0004518900000000, -0.0007951000000000 ] - [ 0.0001639400000000, 0.0003865600000000, -0.0004437800000000 ] - [ 0.0006768200000000, 0.0005447800000000, -0.0010928600000000 ] - [ 0.0001662400000000, 0.0000991700000000, -0.0006509200000000 ] - [ 0.0003340100000000, -0.0000810000000000, -0.0008171700000000 ] - [ 0.0001837200000000, 0.0001149000000000, -0.0006485000000000 ] - [ 0.0003899400000000, -0.0005345300000000, -0.0011058500000000 ] - [ 0.0002710300000000, -0.0002533800000000, -0.0005128300000000 ] - [ -0.0016212700000000, 0.0074291700000000, 0.0005692800000000 ] - [ 0.0002733500000000, -0.0002352000000000, -0.0005235400000000 ] - [ -0.0001061100000000, -0.0018213100000000, 0.0026703400000000 ] - [ 0.0001639400000000, -0.0003865600000000, -0.0004437800000000 ] - [ 0.0006768200000000, -0.0005447800000000, -0.0010928600000000 ] - [ 0.0002191700000000, -0.0002260000000000, -0.0005225800000000 ] - [ 0.0000666500000000, 0.0004518900000000, -0.0007951000000000 ] - [ 0.0001837200000000, -0.0001149000000000, -0.0006485000000000 ] - [ 0.0003899400000000, 0.0005345300000000, -0.0011058500000000 ] - [ 0.0001662400000000, -0.0000991700000000, -0.0006509200000000 ] - [ 0.0003340100000000, 0.0000810000000000, -0.0008171700000000 ] - [ 0.0013893100000000, 0.0000000000000000, -0.0313051000000000 ] - [ -0.0006181300000000, 0.0000000000000000, 0.0003685000000000 ] - [ -0.0005111900000000, 0.0000000000000000, -0.0013574200000000 ] - [ -0.0006096900000000, 0.0000000000000000, 0.0004174400000000 ] - [ -0.0008940100000000, 0.0000000000000000, 0.0016154100000000 ] - [ -0.0001951000000000, 0.0000000000000000, 0.0006530600000000 ] - [ -0.0006204300000000, 0.0000000000000000, 0.0008030000000000 ] - [ -0.0003786600000000, 0.0000000000000000, 0.0005612200000000 ] - [ -0.0010910600000000, 0.0000000000000000, 0.0015066900000000 ] - [ -0.0004479600000000, 0.0000000000000000, 0.0005390600000000 ] - [ -0.0008134400000000, 0.0000000000000000, 0.0007133700000000 ] - [ -0.0004448900000000, 0.0000000000000000, 0.0005307000000000 ] - [ -0.0007954000000000, -0.0000816500000000, 0.0000014400000000 ] - [ -0.0008500600000000, 0.0002805700000000, -0.0000242000000000 ] - [ -0.0007954000000000, 0.0000816500000000, 0.0000014400000000 ] - [ -0.0008500600000000, -0.0002805700000000, -0.0000242000000000 ] - [ -0.0003590400000000, 0.0010138600000000, 0.0010893200000000 ] - [ -0.0005509000000000, 0.0000515800000000, 0.0006618200000000 ] - [ -0.0003590400000000, -0.0010138600000000, 0.0010893200000000 ] - [ -0.0005509000000000, -0.0000515800000000, 0.0006618200000000 ] - [ -0.0006637200000000, 0.0000159900000000, 0.0006106400000000 ] - [ 0.0002217600000000, 0.0000012600000000, 0.0013503200000000 ] - [ -0.0006637200000000, -0.0000159900000000, 0.0006106400000000 ] - [ 0.0002217600000000, -0.0000012600000000, 0.0013503200000000 ] - [ -0.0001087100000000, 0.0000000000000000, 0.0004960900000000 ] - [ 0.0008118000000000, 0.0000000000000000, 0.0006076200000000 ] - [ 0.0002069000000000, 0.0000000000000000, 0.0005500900000000 ] - [ 0.0006173000000000, 0.0000000000000000, 0.0005125200000000 ] - [ 0.0134695700000000, 0.0000000000000000, 0.0123897800000000 ] - [ 0.0002065200000000, 0.0000000000000000, 0.0008900300000000 ] - [ 0.0000227000000000, 0.0000000000000000, -0.0002062400000000 ] - [ 0.0003360300000000, 0.0000000000000000, 0.0008686200000000 ] - [ 0.0006322500000000, 0.0000000000000000, 0.0014989500000000 ] - [ 0.0006889500000000, 0.0000000000000000, 0.0015470500000000 ] - [ 0.0003877600000000, 0.0000000000000000, 0.0011984700000000 ] - [ 0.0005326400000000, 0.0000000000000000, 0.0013905500000000 ] - [ 0.0003552800000000, 0.0000116600000000, 0.0007781900000000 ] - [ 0.0007944400000000, -0.0198600900000000, 0.0097255400000000 ] - [ 0.0003552800000000, -0.0000116600000000, 0.0007781900000000 ] - [ 0.0007944400000000, 0.0198600900000000, 0.0097255400000000 ] - [ 0.0002478500000000, 0.0000950500000000, 0.0005505400000000 ] - [ -0.0004249200000000, 0.0016970300000000, 0.0016594000000000 ] - [ 0.0002478500000000, -0.0000950500000000, 0.0005505400000000 ] - [ -0.0004249200000000, -0.0016970300000000, 0.0016594000000000 ] - [ 0.0008141400000000, -0.0000082400000000, 0.0013702600000000 ] - [ 0.0003963000000000, -0.0002562100000000, 0.0015920900000000 ] - [ 0.0008141400000000, 0.0000082400000000, 0.0013702600000000 ] - [ 0.0003963000000000, 0.0002562100000000, 0.0015920900000000 ]- atom: 73 displacement: [ 0.0040736588530866, 0.0000000000000000, -0.0091326504120474 ] forces: - [ -0.0009821200000000, 0.0000000000000000, -0.0002787900000000 ] - [ -0.0002483900000000, 0.0000000000000000, -0.0001940800000000 ] - [ -0.0006999000000000, 0.0000000000000000, -0.0004530700000000 ] - [ -0.0002118200000000, 0.0000000000000000, -0.0002123400000000 ] - [ 0.0082391800000000, 0.0000000000000000, 0.0020139700000000 ] - [ -0.0004608200000000, 0.0000000000000000, -0.0003272000000000 ] - [ -0.0011181000000000, 0.0000000000000000, -0.0010552900000000 ] - [ -0.0003987200000000, 0.0000000000000000, -0.0002369400000000 ] - [ 0.0000731200000000, 0.0000000000000000, 0.0004031100000000 ] - [ 0.0001459200000000, 0.0000000000000000, 0.0004316500000000 ] - [ -0.0003210600000000, 0.0000000000000000, 0.0000018200000000 ] - [ -0.0000292100000000, 0.0000000000000000, 0.0002170700000000 ] - [ -0.0000291800000000, -0.0001964100000000, -0.0007849100000000 ] - [ 0.0002677800000000, 0.0000417300000000, -0.0008967900000000 ] - [ 0.0001714900000000, 0.0000530100000000, -0.0006134600000000 ] - [ 0.0004252200000000, -0.0000812300000000, -0.0008012000000000 ] - [ -0.0000405200000000, 0.0029982200000000, 0.0010637900000000 ] - [ 0.0001413800000000, 0.0004237500000000, -0.0004136100000000 ] - [ 0.0003553900000000, -0.0002996000000000, -0.0009629200000000 ] - [ 0.0001976200000000, 0.0003207500000000, -0.0004716900000000 ] - [ 0.0001737100000000, 0.0005234200000000, -0.0002664600000000 ] - [ 0.0002201200000000, 0.0005942200000000, -0.0002495400000000 ] - [ 0.0001902000000000, 0.0004192700000000, -0.0003276800000000 ] - [ 0.0001842500000000, 0.0005926300000000, -0.0002773800000000 ] - [ 0.0001714900000000, -0.0000530100000000, -0.0006134600000000 ] - [ 0.0004252200000000, 0.0000812300000000, -0.0008012000000000 ] - [ -0.0000291800000000, 0.0001964100000000, -0.0007849100000000 ] - [ 0.0002677800000000, -0.0000417300000000, -0.0008967900000000 ] - [ 0.0003553900000000, 0.0002996000000000, -0.0009629200000000 ] - [ 0.0001976200000000, -0.0003207500000000, -0.0004716900000000 ] - [ -0.0000405200000000, -0.0029982200000000, 0.0010637900000000 ] - [ 0.0001413800000000, -0.0004237500000000, -0.0004136100000000 ] - [ 0.0001902000000000, -0.0004192700000000, -0.0003276800000000 ] - [ 0.0001842500000000, -0.0005926300000000, -0.0002773800000000 ] - [ 0.0001737100000000, -0.0005234200000000, -0.0002664600000000 ] - [ 0.0002201200000000, -0.0005942200000000, -0.0002495400000000 ] - [ -0.0003662400000000, -0.0000019700000000, -0.0002570000000000 ] - [ 0.0018548100000000, 0.0006248800000000, 0.0019287900000000 ] - [ -0.0003662400000000, 0.0000019700000000, -0.0002570000000000 ] - [ 0.0018548100000000, -0.0006248800000000, 0.0019287900000000 ] - [ -0.0005726700000000, 0.0000585700000000, -0.0005547400000000 ] - [ -0.0010989900000000, 0.0004471900000000, -0.0006352400000000 ] - [ -0.0005726700000000, -0.0000585700000000, -0.0005547400000000 ] - [ -0.0010989900000000, -0.0004471900000000, -0.0006352400000000 ] - [ 0.0002280600000000, -0.0000454000000000, 0.0004064000000000 ] - [ -0.0001729700000000, 0.0000314600000000, 0.0002022900000000 ] - [ 0.0002280600000000, 0.0000454000000000, 0.0004064000000000 ] - [ -0.0001729700000000, -0.0000314600000000, 0.0002022900000000 ] - [ 0.0002119700000000, 0.0002421400000000, -0.0005353000000000 ] - [ 0.0005906400000000, -0.0013231000000000, -0.0037370500000000 ] - [ 0.0002141900000000, 0.0002242800000000, -0.0005459000000000 ] - [ 0.0021244200000000, 0.0077134800000000, -0.0017964800000000 ] - [ 0.0002658500000000, 0.0002525500000000, -0.0005360500000000 ] - [ 0.0004154400000000, 0.0009239000000000, -0.0002672600000000 ] - [ 0.0003211800000000, 0.0000919300000000, -0.0006149600000000 ] - [ -0.0001889400000000, -0.0000644400000000, 0.0000287500000000 ] - [ 0.0003182100000000, 0.0003792400000000, -0.0004075600000000 ] - [ 0.0001509600000000, 0.0005557200000000, -0.0002445100000000 ] - [ 0.0003006100000000, 0.0003642400000000, -0.0004094100000000 ] - [ 0.0000955400000000, 0.0010112200000000, 0.0000438800000000 ] - [ 0.0002141900000000, -0.0002242800000000, -0.0005459000000000 ] - [ 0.0021244200000000, -0.0077134800000000, -0.0017964800000000 ] - [ 0.0002119700000000, -0.0002421400000000, -0.0005353000000000 ] - [ 0.0005906400000000, 0.0013231000000000, -0.0037370500000000 ] - [ 0.0003211800000000, -0.0000919300000000, -0.0006149600000000 ] - [ -0.0001889400000000, 0.0000644400000000, 0.0000287500000000 ] - [ 0.0002658500000000, -0.0002525500000000, -0.0005360500000000 ] - [ 0.0004154400000000, -0.0009239000000000, -0.0002672600000000 ] - [ 0.0003006100000000, -0.0003642400000000, -0.0004094100000000 ] - [ 0.0000955400000000, -0.0010112200000000, 0.0000438800000000 ] - [ 0.0003182100000000, -0.0003792400000000, -0.0004075600000000 ] - [ 0.0001509600000000, -0.0005557200000000, -0.0002445100000000 ] - [ -0.0025346200000000, 0.0000000000000000, 0.0324518900000000 ] - [ -0.0004713900000000, 0.0000000000000000, 0.0005039500000000 ] - [ -0.0005759500000000, 0.0000000000000000, 0.0022298500000000 ] - [ -0.0004796500000000, 0.0000000000000000, 0.0004565500000000 ] - [ -0.0002013300000000, 0.0000000000000000, -0.0007140100000000 ] - [ -0.0008947900000000, 0.0000000000000000, 0.0002203700000000 ] - [ -0.0004680900000000, 0.0000000000000000, 0.0000800500000000 ] - [ -0.0007090600000000, 0.0000000000000000, 0.0003129800000000 ] - [ 0.0000078200000000, 0.0000000000000000, -0.0006423700000000 ] - [ -0.0006427000000000, 0.0000000000000000, 0.0003323400000000 ] - [ -0.0002738800000000, 0.0000000000000000, 0.0001619500000000 ] - [ -0.0006443400000000, 0.0000000000000000, 0.0003416800000000 ] - [ -0.0002961400000000, 0.0000800700000000, 0.0008723700000000 ] - [ -0.0002428700000000, -0.0002773600000000, 0.0008959600000000 ] - [ -0.0002961400000000, -0.0000800700000000, 0.0008723700000000 ] - [ -0.0002428700000000, 0.0002773600000000, 0.0008959600000000 ] - [ -0.0007276600000000, -0.0010193800000000, -0.0002165100000000 ] - [ -0.0005370700000000, -0.0000499600000000, 0.0002146100000000 ] - [ -0.0007276600000000, 0.0010193800000000, -0.0002165100000000 ] - [ -0.0005370700000000, 0.0000499600000000, 0.0002146100000000 ] - [ -0.0004247800000000, -0.0000158100000000, 0.0002633900000000 ] - [ -0.0013075400000000, -0.0000007400000000, -0.0004739300000000 ] - [ -0.0004247800000000, 0.0000158100000000, 0.0002633900000000 ] - [ -0.0013075400000000, 0.0000007400000000, -0.0004739300000000 ] - [ 0.0009120900000000, 0.0000000000000000, 0.0011617100000000 ] - [ -0.0000061300000000, 0.0000000000000000, 0.0010457400000000 ] - [ 0.0005978500000000, 0.0000000000000000, 0.0011073300000000 ] - [ 0.0001657700000000, 0.0000000000000000, 0.0011492000000000 ] - [ -0.0126332700000000, 0.0000000000000000, -0.0107928000000000 ] - [ 0.0005902600000000, 0.0000000000000000, 0.0007701800000000 ] - [ 0.0007831100000000, 0.0000000000000000, 0.0018641200000000 ] - [ 0.0004759600000000, 0.0000000000000000, 0.0007850900000000 ] - [ 0.0001750600000000, 0.0000000000000000, 0.0001658600000000 ] - [ 0.0001217600000000, 0.0000000000000000, 0.0001073100000000 ] - [ 0.0004161400000000, 0.0000000000000000, 0.0004633600000000 ] - [ 0.0002711600000000, 0.0000000000000000, 0.0002675400000000 ] - [ 0.0004404200000000, -0.0000117400000000, 0.0008805300000000 ] - [ -0.0000009400000000, 0.0199981700000000, -0.0080553000000000 ] - [ 0.0004404200000000, 0.0000117400000000, 0.0008805300000000 ] - [ -0.0000009400000000, -0.0199981700000000, -0.0080553000000000 ] - [ 0.0005528700000000, -0.0000953000000000, 0.0011063100000000 ] - [ 0.0012253800000000, -0.0016664000000000, 0.0000139200000000 ] - [ 0.0005528700000000, 0.0000953000000000, 0.0011063100000000 ] - [ 0.0012253800000000, 0.0016664000000000, 0.0000139200000000 ] - [ -0.0000130400000000, 0.0000088400000000, 0.0002886400000000 ] - [ 0.0003968900000000, 0.0002579300000000, 0.0000733100000000 ] - [ -0.0000130400000000, -0.0000088400000000, 0.0002886400000000 ] - [ 0.0003968900000000, -0.0002579300000000, 0.0000733100000000 ]- atom: 97 displacement: [ 0.0099998455373676, 0.0000000000000000, -0.0000555808311264 ] forces: - [ 0.1335983300000000, 0.0000000000000000, 0.0990979800000000 ] - [ -0.0006744700000000, 0.0000000000000000, -0.0003851500000000 ] - [ 0.0003159300000000, 0.0000000000000000, 0.0003960400000000 ] - [ -0.0005717200000000, 0.0000000000000000, -0.0003238800000000 ] - [ 0.0001984400000000, 0.0000000000000000, 0.0002421200000000 ] - [ -0.0018821800000000, 0.0000000000000000, -0.0020069200000000 ] - [ -0.0000194100000000, 0.0000000000000000, -0.0000849300000000 ] - [ -0.0006891700000000, 0.0000000000000000, -0.0005870400000000 ] - [ 0.0002646500000000, 0.0000000000000000, 0.0002296600000000 ] - [ -0.0009647100000000, 0.0000000000000000, -0.0010519800000000 ] - [ 0.0001536300000000, 0.0000000000000000, 0.0002843400000000 ] - [ -0.0006442100000000, 0.0000000000000000, -0.0005130600000000 ] - [ 0.0281488300000000, -0.0263166200000000, -0.0046366200000000 ] - [ 0.0001172700000000, 0.0002333400000000, -0.0004723100000000 ] - [ 0.0001176500000000, 0.0005441900000000, -0.0004625200000000 ] - [ 0.0002119400000000, 0.0002782200000000, -0.0004506800000000 ] - [ 0.0002733900000000, 0.0003450300000000, -0.0005206500000000 ] - [ 0.0002905800000000, -0.0003727700000000, -0.0009474900000000 ] - [ 0.0002593600000000, 0.0002434100000000, -0.0005977600000000 ] - [ 0.0002884000000000, -0.0000516900000000, -0.0007149000000000 ] - [ 0.0002837200000000, 0.0006217400000000, -0.0000847600000000 ] - [ -0.0002616900000000, 0.0005587400000000, -0.0004501500000000 ] - [ 0.0001774600000000, 0.0009150300000000, -0.0001174100000000 ] - [ 0.0002527600000000, 0.0000375800000000, -0.0006725100000000 ] - [ 0.0001176500000000, -0.0005441900000000, -0.0004625200000000 ] - [ 0.0002119400000000, -0.0002782200000000, -0.0004506800000000 ] - [ 0.0281488300000000, 0.0263166200000000, -0.0046366200000000 ] - [ 0.0001172700000000, -0.0002333400000000, -0.0004723100000000 ] - [ 0.0002593600000000, -0.0002434100000000, -0.0005977600000000 ] - [ 0.0002884000000000, 0.0000516900000000, -0.0007149000000000 ] - [ 0.0002733900000000, -0.0003450300000000, -0.0005206500000000 ] - [ 0.0002905800000000, 0.0003727700000000, -0.0009474900000000 ] - [ 0.0001774600000000, -0.0009150300000000, -0.0001174100000000 ] - [ 0.0002527600000000, -0.0000375800000000, -0.0006725100000000 ] - [ 0.0002837200000000, -0.0006217400000000, -0.0000847600000000 ] - [ -0.0002616900000000, -0.0005587400000000, -0.0004501500000000 ] - [ -0.0004367900000000, -0.0002157600000000, 0.0000240300000000 ] - [ -0.0005352700000000, 0.0001790700000000, -0.0000325900000000 ] - [ -0.0004367900000000, 0.0002157600000000, 0.0000240300000000 ] - [ -0.0005352700000000, -0.0001790700000000, -0.0000325900000000 ] - [ -0.0002057500000000, -0.0004059900000000, -0.0004006000000000 ] - [ -0.0005281900000000, 0.0000269100000000, -0.0003984000000000 ] - [ -0.0002057500000000, 0.0004059900000000, -0.0004006000000000 ] - [ -0.0005281900000000, -0.0000269100000000, -0.0003984000000000 ] - [ -0.0003593900000000, -0.0000014700000000, -0.0001797100000000 ] - [ -0.0010016300000000, 0.0001303300000000, -0.0011339900000000 ] - [ -0.0003593900000000, 0.0000014700000000, -0.0001797100000000 ] - [ -0.0010016300000000, -0.0001303300000000, -0.0011339900000000 ] - [ 0.0002071900000000, -0.0001900100000000, -0.0007853500000000 ] - [ 0.0003204900000000, 0.0006536600000000, -0.0002281000000000 ] - [ -0.0001263300000000, 0.0009735800000000, -0.0001755900000000 ] - [ 0.0001415900000000, 0.0000877000000000, -0.0002906600000000 ] - [ 0.0002318000000000, 0.0000511200000000, -0.0006494200000000 ] - [ 0.0002752500000000, 0.0002579100000000, -0.0005302100000000 ] - [ 0.0002492000000000, 0.0001511100000000, -0.0007504100000000 ] - [ 0.0002601700000000, -0.0000463700000000, -0.0006655700000000 ] - [ 0.0001584200000000, 0.0002792600000000, -0.0005036800000000 ] - [ 0.0003113100000000, 0.0010043700000000, 0.0000364900000000 ] - [ 0.0001592700000000, 0.0004099000000000, -0.0004248400000000 ] - [ 0.0014050300000000, -0.0032850000000000, -0.0021879500000000 ] - [ -0.0001263300000000, -0.0009735800000000, -0.0001755900000000 ] - [ 0.0001415900000000, -0.0000877000000000, -0.0002906600000000 ] - [ 0.0002071900000000, 0.0001900100000000, -0.0007853500000000 ] - [ 0.0003204900000000, -0.0006536600000000, -0.0002281000000000 ] - [ 0.0002492000000000, -0.0001511100000000, -0.0007504100000000 ] - [ 0.0002601700000000, 0.0000463700000000, -0.0006655700000000 ] - [ 0.0002318000000000, -0.0000511200000000, -0.0006494200000000 ] - [ 0.0002752500000000, -0.0002579100000000, -0.0005302100000000 ] - [ 0.0001592700000000, -0.0004099000000000, -0.0004248400000000 ] - [ 0.0014050300000000, 0.0032850000000000, -0.0021879500000000 ] - [ 0.0001584200000000, -0.0002792600000000, -0.0005036800000000 ] - [ 0.0003113100000000, -0.0010043700000000, 0.0000364900000000 ] - [ -0.0003681000000000, 0.0000000000000000, -0.0000466400000000 ] - [ 0.0017300000000000, 0.0000000000000000, 0.0018936200000000 ] - [ -0.0006798100000000, 0.0000000000000000, 0.0001530600000000 ] - [ -0.0004271700000000, 0.0000000000000000, 0.0007304100000000 ] - [ -0.0008269700000000, 0.0000000000000000, 0.0005514100000000 ] - [ -0.0002812900000000, 0.0000000000000000, 0.0008511100000000 ] - [ -0.0007496200000000, 0.0000000000000000, 0.0003209600000000 ] - [ -0.0004119700000000, 0.0000000000000000, 0.0006273200000000 ] - [ 0.0138928800000000, 0.0000000000000000, 0.0210785600000000 ] - [ -0.0002508500000000, 0.0000000000000000, 0.0003451200000000 ] - [ -0.0007913100000000, 0.0000000000000000, -0.0000920500000000 ] - [ -0.0003453200000000, 0.0000000000000000, 0.0004383000000000 ] - [ -0.0039790000000000, -0.0008852400000000, -0.0007755000000000 ] - [ -0.0003514600000000, 0.0000338200000000, 0.0004678100000000 ] - [ -0.0039790000000000, 0.0008852400000000, -0.0007755000000000 ] - [ -0.0003514600000000, -0.0000338200000000, 0.0004678100000000 ] - [ -0.0005595600000000, -0.0000463700000000, 0.0004148900000000 ] - [ -0.0002996800000000, 0.0000319400000000, 0.0009903500000000 ] - [ -0.0005595600000000, 0.0000463700000000, 0.0004148900000000 ] - [ -0.0002996800000000, -0.0000319400000000, 0.0009903500000000 ] - [ -0.0005064800000000, 0.0007319700000000, -0.0004654500000000 ] - [ -0.0002443500000000, -0.0002945600000000, 0.0003953300000000 ] - [ -0.0005064800000000, -0.0007319700000000, -0.0004654500000000 ] - [ -0.0002443500000000, 0.0002945600000000, 0.0003953300000000 ] - [ -0.1995580100000000, 0.0000000000000000, -0.1076222600000000 ] - [ 0.0006655400000000, 0.0000000000000000, 0.0009028800000000 ] - [ 0.0001180500000000, 0.0000000000000000, 0.0003202000000000 ] - [ 0.0005361000000000, 0.0000000000000000, 0.0008128000000000 ] - [ 0.0000497100000000, 0.0000000000000000, 0.0005887000000000 ] - [ 0.0013821500000000, 0.0000000000000000, 0.0024919700000000 ] - [ 0.0002267100000000, 0.0000000000000000, 0.0008354800000000 ] - [ 0.0005339800000000, 0.0000000000000000, 0.0013030200000000 ] - [ 0.0000414300000000, 0.0000000000000000, 0.0002247000000000 ] - [ 0.0013747600000000, 0.0000000000000000, 0.0014181500000000 ] - [ 0.0002200100000000, 0.0000000000000000, -0.0000666200000000 ] - [ 0.0005393100000000, 0.0000000000000000, 0.0011988500000000 ] - [ 0.0004202100000000, 0.0006162200000000, 0.0006245000000000 ] - [ 0.0004230600000000, -0.0003938700000000, 0.0004456400000000 ] - [ 0.0004202100000000, -0.0006162200000000, 0.0006245000000000 ] - [ 0.0004230600000000, 0.0003938700000000, 0.0004456400000000 ] - [ 0.0003075600000000, 0.0001973800000000, 0.0010648700000000 ] - [ 0.0004647300000000, -0.0002005900000000, 0.0010399000000000 ] - [ 0.0003075600000000, -0.0001973800000000, 0.0010648700000000 ] - [ 0.0004647300000000, 0.0002005900000000, 0.0010399000000000 ] - [ 0.0004664800000000, 0.0000814000000000, 0.0007519800000000 ] - [ 0.0003197800000000, -0.0025154400000000, 0.0021718600000000 ] - [ 0.0004664800000000, -0.0000814000000000, 0.0007519800000000 ] - [ 0.0003197800000000, 0.0025154400000000, 0.0021718600000000 ]- atom: 97 displacement: [ -0.0099998455373676, 0.0000000000000000, 0.0000555808311264 ] forces: - [ -0.1387658800000000, 0.0000000000000000, -0.1085658500000000 ] - [ -0.0000043000000000, 0.0000000000000000, -0.0000293800000000 ] - [ -0.0009987600000000, 0.0000000000000000, -0.0008178800000000 ] - [ -0.0001088400000000, 0.0000000000000000, -0.0000937900000000 ] - [ -0.0008816200000000, 0.0000000000000000, -0.0006697800000000 ] - [ 0.0011914200000000, 0.0000000000000000, 0.0015745100000000 ] - [ -0.0006664400000000, 0.0000000000000000, -0.0003327200000000 ] - [ 0.0000107500000000, 0.0000000000000000, 0.0001705400000000 ] - [ -0.0009421700000000, 0.0000000000000000, -0.0006442100000000 ] - [ 0.0002833600000000, 0.0000000000000000, 0.0006316100000000 ] - [ -0.0008309000000000, 0.0000000000000000, -0.0006987500000000 ] - [ -0.0000341800000000, 0.0000000000000000, 0.0000972200000000 ] - [ -0.0265909100000000, 0.0256343000000000, 0.0019004800000000 ] - [ 0.0003713900000000, 0.0002430700000000, -0.0005883300000000 ] - [ 0.0003748700000000, -0.0000711600000000, -0.0006120400000000 ] - [ 0.0002757300000000, 0.0002025500000000, -0.0006078900000000 ] - [ 0.0002142400000000, 0.0001287200000000, -0.0005415400000000 ] - [ 0.0001983900000000, 0.0008458900000000, -0.0001164200000000 ] - [ 0.0002275700000000, 0.0002385900000000, -0.0004583100000000 ] - [ 0.0002002900000000, 0.0005276700000000, -0.0003474200000000 ] - [ 0.0002035400000000, -0.0001420200000000, -0.0009736500000000 ] - [ 0.0007471700000000, -0.0000790500000000, -0.0006099200000000 ] - [ 0.0003113400000000, -0.0004322500000000, -0.0009402400000000 ] - [ 0.0002352200000000, 0.0004405400000000, -0.0003881100000000 ] - [ 0.0003748700000000, 0.0000711600000000, -0.0006120400000000 ] - [ 0.0002757300000000, -0.0002025500000000, -0.0006078900000000 ] - [ -0.0265909100000000, -0.0256343000000000, 0.0019004800000000 ] - [ 0.0003713900000000, -0.0002430700000000, -0.0005883300000000 ] - [ 0.0002275700000000, -0.0002385900000000, -0.0004583100000000 ] - [ 0.0002002900000000, -0.0005276700000000, -0.0003474200000000 ] - [ 0.0002142400000000, -0.0001287200000000, -0.0005415400000000 ] - [ 0.0001983900000000, -0.0008458900000000, -0.0001164200000000 ] - [ 0.0003113400000000, 0.0004322500000000, -0.0009402400000000 ] - [ 0.0002352200000000, -0.0004405400000000, -0.0003881100000000 ] - [ 0.0002035400000000, 0.0001420200000000, -0.0009736500000000 ] - [ 0.0007471700000000, 0.0000790500000000, -0.0006099200000000 ] - [ -0.0002440800000000, 0.0002152900000000, -0.0004416000000000 ] - [ -0.0001423000000000, -0.0001781200000000, -0.0003795900000000 ] - [ -0.0002440800000000, -0.0002152900000000, -0.0004416000000000 ] - [ -0.0001423000000000, 0.0001781200000000, -0.0003795900000000 ] - [ -0.0004629900000000, 0.0004020500000000, -0.0000098700000000 ] - [ -0.0001510000000000, -0.0000276900000000, -0.0000197000000000 ] - [ -0.0004629900000000, -0.0004020500000000, -0.0000098700000000 ] - [ -0.0001510000000000, 0.0000276900000000, -0.0000197000000000 ] - [ -0.0003193300000000, 0.0000015700000000, -0.0002356800000000 ] - [ 0.0003193100000000, -0.0001300200000000, 0.0007128900000000 ] - [ -0.0003193300000000, -0.0000015700000000, -0.0002356800000000 ] - [ 0.0003193100000000, 0.0001300200000000, 0.0007128900000000 ] - [ 0.0002816000000000, 0.0006635800000000, -0.0002779900000000 ] - [ 0.0001665300000000, -0.0001792600000000, -0.0008349800000000 ] - [ 0.0006128700000000, -0.0004898200000000, -0.0008814200000000 ] - [ 0.0003504400000000, 0.0004007600000000, -0.0007646900000000 ] - [ 0.0002571200000000, 0.0004270100000000, -0.0004106700000000 ] - [ 0.0002128800000000, 0.0002172800000000, -0.0005322100000000 ] - [ 0.0002392400000000, 0.0003295200000000, -0.0003101500000000 ] - [ 0.0002286800000000, 0.0005225000000000, -0.0003975600000000 ] - [ 0.0003291400000000, 0.0001994200000000, -0.0005561300000000 ] - [ 0.0001774700000000, -0.0005234100000000, -0.0010943100000000 ] - [ 0.0003283400000000, 0.0000696700000000, -0.0006345600000000 ] - [ -0.0009103300000000, 0.0037500200000000, 0.0011192200000000 ] - [ 0.0006128700000000, 0.0004898200000000, -0.0008814200000000 ] - [ 0.0003504400000000, -0.0004007600000000, -0.0007646900000000 ] - [ 0.0002816000000000, -0.0006635800000000, -0.0002779900000000 ] - [ 0.0001665300000000, 0.0001792600000000, -0.0008349800000000 ] - [ 0.0002392400000000, -0.0003295200000000, -0.0003101500000000 ] - [ 0.0002286800000000, -0.0005225000000000, -0.0003975600000000 ] - [ 0.0002571200000000, -0.0004270100000000, -0.0004106700000000 ] - [ 0.0002128800000000, -0.0002172800000000, -0.0005322100000000 ] - [ 0.0003283400000000, -0.0000696700000000, -0.0006345600000000 ] - [ -0.0009103300000000, -0.0037500200000000, 0.0011192200000000 ] - [ 0.0003291400000000, -0.0001994200000000, -0.0005561300000000 ] - [ 0.0001774700000000, 0.0005234100000000, -0.0010943100000000 ] - [ -0.0007137300000000, 0.0000000000000000, 0.0009174900000000 ] - [ -0.0027752800000000, 0.0000000000000000, -0.0010086200000000 ] - [ -0.0003882700000000, 0.0000000000000000, 0.0007153400000000 ] - [ -0.0006464700000000, 0.0000000000000000, 0.0001383800000000 ] - [ -0.0002465400000000, 0.0000000000000000, 0.0003183300000000 ] - [ -0.0007896500000000, 0.0000000000000000, 0.0000167500000000 ] - [ -0.0003235100000000, 0.0000000000000000, 0.0005472600000000 ] - [ -0.0006605300000000, 0.0000000000000000, 0.0002386500000000 ] - [ -0.0149580300000000, 0.0000000000000000, -0.0202324000000000 ] - [ -0.0008202700000000, 0.0000000000000000, 0.0005187400000000 ] - [ -0.0002799600000000, 0.0000000000000000, 0.0009582400000000 ] - [ -0.0007249600000000, 0.0000000000000000, 0.0004274400000000 ] - [ 0.0029366500000000, 0.0007253600000000, 0.0015539800000000 ] - [ -0.0007204400000000, -0.0000316700000000, 0.0003986800000000 ] - [ 0.0029366500000000, -0.0007253600000000, 0.0015539800000000 ] - [ -0.0007204400000000, 0.0000316700000000, 0.0003986800000000 ] - [ -0.0005114900000000, 0.0000489300000000, 0.0004496800000000 ] - [ -0.0007716300000000, -0.0000309600000000, -0.0001195400000000 ] - [ -0.0005114900000000, -0.0000489300000000, 0.0004496800000000 ] - [ -0.0007716300000000, 0.0000309600000000, -0.0001195400000000 ] - [ -0.0005645600000000, -0.0007299100000000, 0.0013292800000000 ] - [ -0.0008262900000000, 0.0002935800000000, 0.0004696100000000 ] - [ -0.0005645600000000, 0.0007299100000000, 0.0013292800000000 ] - [ -0.0008262900000000, -0.0002935800000000, 0.0004696100000000 ] - [ 0.2026056100000000, 0.0000000000000000, 0.1219131100000000 ] - [ 0.0001018800000000, 0.0000000000000000, 0.0007688000000000 ] - [ 0.0006513900000000, 0.0000000000000000, 0.0013667700000000 ] - [ 0.0002511800000000, 0.0000000000000000, 0.0008497800000000 ] - [ 0.0007314500000000, 0.0000000000000000, 0.0010867500000000 ] - [ -0.0005983900000000, 0.0000000000000000, -0.0008078900000000 ] - [ 0.0005453600000000, 0.0000000000000000, 0.0008312400000000 ] - [ 0.0002320900000000, 0.0000000000000000, 0.0003720900000000 ] - [ 0.0007293400000000, 0.0000000000000000, 0.0014434500000000 ] - [ -0.0006033500000000, 0.0000000000000000, 0.0002580600000000 ] - [ 0.0005506200000000, 0.0000000000000000, 0.0017322200000000 ] - [ 0.0002321500000000, 0.0000000000000000, 0.0004715900000000 ] - [ 0.0003577400000000, -0.0006108000000000, 0.0010444700000000 ] - [ 0.0003564000000000, 0.0004003400000000, 0.0012168900000000 ] - [ 0.0003577400000000, 0.0006108000000000, 0.0010444700000000 ] - [ 0.0003564000000000, -0.0004003400000000, 0.0012168900000000 ] - [ 0.0004591500000000, -0.0001954000000000, 0.0006023000000000 ] - [ 0.0003017600000000, 0.0002017600000000, 0.0006366300000000 ] - [ 0.0004591500000000, 0.0001954000000000, 0.0006023000000000 ] - [ 0.0003017600000000, -0.0002017600000000, 0.0006366300000000 ] - [ 0.0003074900000000, -0.0000806500000000, 0.0009161100000000 ] - [ 0.0004555000000000, 0.0025074800000000, -0.0004972300000000 ] - [ 0.0003074900000000, 0.0000806500000000, 0.0009161100000000 ] - [ 0.0004555000000000, -0.0025074800000000, -0.0004972300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001143100000000, 0.0572571700000000, 0.0007309800000000 ] - [ -0.0003411300000000, -0.0000019700000000, -0.0002081900000000 ] - [ -0.0003423600000000, -0.0000286600000000, -0.0002140700000000 ] - [ -0.0003423700000000, 0.0000056100000000, -0.0002104400000000 ] - [ -0.0003402600000000, 0.0005673400000000, -0.0002098400000000 ] - [ -0.0003546000000000, -0.0000524900000000, -0.0002266600000000 ] - [ -0.0003438600000000, -0.0009028500000000, -0.0002076100000000 ] - [ -0.0003398400000000, 0.0000374600000000, -0.0002083000000000 ] - [ -0.0003351300000000, 0.0000510500000000, -0.0002031300000000 ] - [ -0.0003409300000000, -0.0000407900000000, -0.0002107000000000 ] - [ -0.0003337500000000, -0.0000005100000000, -0.0002010100000000 ] - [ -0.0003387900000000, 0.0000584200000000, -0.0002071900000000 ] - [ -0.0439307800000000, 0.1818193500000000, 0.0992364400000000 ] - [ 0.0002413200000000, 0.0002680500000000, -0.0005198000000000 ] - [ 0.0009288200000000, -0.0054458900000000, -0.0050762500000000 ] - [ 0.0002466200000000, 0.0002110500000000, -0.0005396900000000 ] - [ 0.0005243800000000, 0.0009667200000000, -0.0006003300000000 ] - [ 0.0002294000000000, 0.0002959100000000, -0.0004993100000000 ] - [ -0.0003355300000000, -0.0006552800000000, -0.0002357100000000 ] - [ 0.0002598000000000, 0.0001772400000000, -0.0005640400000000 ] - [ 0.0001698600000000, 0.0011909100000000, 0.0000645500000000 ] - [ 0.0002065100000000, 0.0002879700000000, -0.0005058300000000 ] - [ 0.0002697600000000, -0.0012954300000000, -0.0014657900000000 ] - [ 0.0002467700000000, 0.0001881200000000, -0.0005577300000000 ] - [ -0.0004329400000000, -0.0059072400000000, 0.0039899200000000 ] - [ 0.0002400900000000, -0.0002707600000000, -0.0005175000000000 ] - [ 0.0419284800000000, 0.1706134600000000, -0.0902765900000000 ] - [ 0.0002453600000000, -0.0002061200000000, -0.0005416300000000 ] - [ 0.0008216400000000, -0.0011428300000000, -0.0008147900000000 ] - [ 0.0002291400000000, -0.0002973400000000, -0.0004986000000000 ] - [ -0.0000376500000000, 0.0004878500000000, -0.0004565600000000 ] - [ 0.0002603000000000, -0.0001693700000000, -0.0005691200000000 ] - [ 0.0002174900000000, -0.0017978000000000, 0.0004196000000000 ] - [ 0.0002411400000000, -0.0002890300000000, -0.0005031100000000 ] - [ 0.0003170400000000, 0.0007025800000000, -0.0011139700000000 ] - [ 0.0002759800000000, -0.0001921300000000, -0.0005545400000000 ] - [ -0.0009802900000000, -0.0000714100000000, -0.0004515000000000 ] - [ -0.0001132500000000, 0.0000084600000000, 0.0002006300000000 ] - [ 0.0002913500000000, -0.0000657800000000, 0.0000327700000000 ] - [ -0.0005695400000000, 0.0000065600000000, -0.0006175100000000 ] - [ -0.0049232900000000, 0.0009611200000000, -0.0040267500000000 ] - [ -0.0003170000000000, -0.0000008000000000, -0.0001664000000000 ] - [ 0.0042750800000000, 0.0009687500000000, 0.0036339100000000 ] - [ -0.0003643500000000, -0.0000004600000000, -0.0002518100000000 ] - [ -0.0006523200000000, 0.0000023200000000, -0.0004496500000000 ] - [ -0.0004094900000000, 0.0000279000000000, -0.0003092300000000 ] - [ -0.0000237300000000, 0.0000021800000000, 0.0000394600000000 ] - [ -0.0002753600000000, 0.0000266700000000, -0.0001148500000000 ] - [ 0.0000299800000000, -0.0003286900000000, -0.0008067800000000 ] - [ 0.0007494400000000, -0.0002718700000000, -0.0006937600000000 ] - [ 0.0005018200000000, 0.0007707500000000, -0.0002410700000000 ] - [ -0.0002435600000000, 0.0007484000000000, -0.0003551300000000 ] - [ 0.0001597700000000, -0.0012785700000000, -0.0015983200000000 ] - [ 0.0002942500000000, 0.0001502100000000, -0.0005693600000000 ] - [ 0.0001278300000000, 0.0017986200000000, 0.0004178400000000 ] - [ 0.0001947900000000, 0.0003250900000000, -0.0004927300000000 ] - [ 0.0002041200000000, 0.0000662500000000, -0.0006153900000000 ] - [ 0.0003377800000000, 0.0001437700000000, -0.0004903100000000 ] - [ 0.0002770600000000, 0.0004169400000000, -0.0004417000000000 ] - [ -0.0002645900000000, 0.0007304900000000, -0.0004680600000000 ] - [ -0.0000221000000000, 0.0002763800000000, -0.0008115600000000 ] - [ 0.0007319400000000, 0.0002647800000000, -0.0007012000000000 ] - [ 0.0004594500000000, -0.0007908600000000, -0.0002637100000000 ] - [ -0.0002636500000000, -0.0007485900000000, -0.0003680000000000 ] - [ 0.0003610000000000, 0.0013123800000000, -0.0014769500000000 ] - [ 0.0002935300000000, -0.0001493900000000, -0.0005698700000000 ] - [ 0.0003291200000000, -0.0017592700000000, 0.0005403200000000 ] - [ 0.0001935000000000, -0.0003258500000000, -0.0004916300000000 ] - [ 0.0002091700000000, -0.0000663500000000, -0.0006143600000000 ] - [ 0.0007644800000000, 0.0002828100000000, -0.0006061700000000 ] - [ 0.0002817800000000, -0.0004139500000000, -0.0004422800000000 ] - [ 0.0001529500000000, -0.0003381700000000, -0.0005656400000000 ] - [ -0.0005393200000000, -0.0006427600000000, 0.0004346800000000 ] - [ -0.0005257700000000, -0.0006491600000000, 0.0004441500000000 ] - [ -0.0005355800000000, 0.0007641400000000, 0.0004362100000000 ] - [ -0.0005415800000000, 0.0006240400000000, 0.0004391100000000 ] - [ -0.0005403100000000, -0.0000947800000000, 0.0004342800000000 ] - [ -0.0005381400000000, -0.0009885700000000, 0.0004355400000000 ] - [ -0.0005406800000000, 0.0000955000000000, 0.0004325200000000 ] - [ -0.0005397100000000, 0.0009826200000000, 0.0004333200000000 ] - [ -0.0004308600000000, -0.0049846100000000, 0.0005425300000000 ] - [ -0.0005362700000000, -0.0001573400000000, 0.0004329600000000 ] - [ -0.0005390200000000, 0.0002069700000000, 0.0004359800000000 ] - [ -0.0005372200000000, 0.0001619300000000, 0.0004342000000000 ] - [ -0.0024767700000000, 0.0276873500000000, 0.0214022400000000 ] - [ -0.0005356800000000, 0.0000020000000000, 0.0004229600000000 ] - [ 0.0013737500000000, 0.0277341200000000, -0.0205202800000000 ] - [ -0.0005384900000000, 0.0000004600000000, 0.0004478200000000 ] - [ -0.0006070200000000, 0.0000143800000000, 0.0006810500000000 ] - [ -0.0004678800000000, -0.0000028000000000, 0.0004786200000000 ] - [ -0.0004696800000000, 0.0000105200000000, 0.0001801100000000 ] - [ -0.0006095500000000, -0.0000057700000000, 0.0003976700000000 ] - [ 0.0002770000000000, 0.0012945400000000, -0.0010591000000000 ] - [ -0.0006082300000000, -0.0000168800000000, 0.0002976500000000 ] - [ -0.0013443400000000, 0.0012691800000000, 0.0019013800000000 ] - [ -0.0004658000000000, -0.0000139500000000, 0.0005704800000000 ] - [ 0.0023019900000000, -0.4598158800000000, -0.0102274200000000 ] - [ 0.0003859500000000, -0.0000301800000000, 0.0008374500000000 ] - [ 0.0003850900000000, 0.0068344900000000, 0.0008501100000000 ] - [ 0.0004013500000000, 0.0000287700000000, 0.0008296000000000 ] - [ 0.0003947600000000, -0.0011338300000000, 0.0008314200000000 ] - [ 0.0004015400000000, -0.0000343000000000, 0.0008501500000000 ] - [ 0.0003904200000000, 0.0020283300000000, 0.0008280900000000 ] - [ 0.0003863300000000, 0.0000369200000000, 0.0008371600000000 ] - [ 0.0003872300000000, -0.0011335500000000, 0.0008265900000000 ] - [ 0.0003892500000000, -0.0000341900000000, 0.0008390000000000 ] - [ 0.0003873900000000, 0.0020281800000000, 0.0008192900000000 ] - [ 0.0003887800000000, 0.0000370100000000, 0.0008341000000000 ] - [ 0.0008038600000000, 0.0000177900000000, 0.0013992800000000 ] - [ -0.0002156700000000, 0.0000105300000000, 0.0007763500000000 ] - [ -0.0000101900000000, 0.0000001200000000, 0.0002671700000000 ] - [ 0.0010113600000000, 0.0000075100000000, 0.0008857200000000 ] - [ 0.0029103800000000, -0.0003253100000000, 0.0044791100000000 ] - [ 0.0003077200000000, 0.0000000100000000, 0.0008669800000000 ] - [ -0.0021453000000000, -0.0003301200000000, -0.0028266700000000 ] - [ 0.0004636000000000, 0.0000007200000000, 0.0008087500000000 ] - [ 0.0005943100000000, 0.0000012800000000, 0.0010951500000000 ] - [ 0.0001889700000000, -0.0003372100000000, 0.0010525000000000 ] - [ 0.0001877700000000, -0.0000007200000000, 0.0005644000000000 ] - [ 0.0005983200000000, -0.0003180900000000, 0.0006229300000000 ]- atom: 97 displacement: [ -0.0040736588530866, 0.0000000000000000, 0.0091326504120474 ] forces: - [ 0.0586233500000000, 0.0000000000000000, 0.0750809200000000 ] - [ -0.0002848600000000, 0.0000000000000000, 0.0000068900000000 ] - [ 0.0011779000000000, 0.0000000000000000, 0.0017890600000000 ] - [ -0.0003066200000000, 0.0000000000000000, 0.0000095700000000 ] - [ 0.0003293100000000, 0.0000000000000000, -0.0001538000000000 ] - [ -0.0005508500000000, 0.0000000000000000, -0.0005379600000000 ] - [ 0.0007157300000000, 0.0000000000000000, -0.0000945500000000 ] - [ -0.0008306500000000, 0.0000000000000000, -0.0007921600000000 ] - [ -0.0004119300000000, 0.0000000000000000, -0.0007304900000000 ] - [ -0.0011518600000000, 0.0000000000000000, -0.0012654500000000 ] - [ -0.0006804000000000, 0.0000000000000000, -0.0007647100000000 ] - [ -0.0010104000000000, 0.0000000000000000, -0.0008760000000000 ] - [ -0.0229842400000000, 0.0933191600000000, 0.1103083600000000 ] - [ 0.0002489900000000, 0.0003360500000000, -0.0004061300000000 ] - [ -0.0003430300000000, 0.0019213200000000, 0.0021332800000000 ] - [ 0.0002630200000000, 0.0002538400000000, -0.0004448700000000 ] - [ 0.0003791100000000, -0.0000560700000000, -0.0009661700000000 ] - [ 0.0002216900000000, 0.0000749800000000, -0.0006789500000000 ] - [ 0.0004553200000000, -0.0004928100000000, -0.0013527900000000 ] - [ 0.0002557200000000, -0.0001097500000000, -0.0007452700000000 ] - [ 0.0005647200000000, 0.0002147300000000, -0.0010117200000000 ] - [ -0.0002820500000000, 0.0005607000000000, -0.0004953700000000 ] - [ 0.0003327000000000, -0.0007585900000000, -0.0012434300000000 ] - [ 0.0002669300000000, -0.0000586400000000, -0.0007402600000000 ] - [ -0.0003430300000000, -0.0019213200000000, 0.0021332800000000 ] - [ 0.0002630200000000, -0.0002538400000000, -0.0004448700000000 ] - [ -0.0229842400000000, -0.0933191600000000, 0.1103083600000000 ] - [ 0.0002489900000000, -0.0003360500000000, -0.0004061300000000 ] - [ 0.0004553200000000, 0.0004928100000000, -0.0013527900000000 ] - [ 0.0002557200000000, 0.0001097500000000, -0.0007452700000000 ] - [ 0.0003791100000000, 0.0000560700000000, -0.0009661700000000 ] - [ 0.0002216900000000, -0.0000749800000000, -0.0006789500000000 ] - [ 0.0003327000000000, 0.0007585900000000, -0.0012434300000000 ] - [ 0.0002669300000000, 0.0000586400000000, -0.0007402600000000 ] - [ 0.0005647200000000, -0.0002147300000000, -0.0010117200000000 ] - [ -0.0002820500000000, -0.0005607000000000, -0.0004953700000000 ] - [ 0.0005229000000000, 0.0001417500000000, 0.0008290600000000 ] - [ -0.0002411200000000, 0.0002006900000000, 0.0004497600000000 ] - [ 0.0005229000000000, -0.0001417500000000, 0.0008290600000000 ] - [ -0.0002411200000000, -0.0002006900000000, 0.0004497600000000 ] - [ -0.0025743300000000, 0.0005075300000000, -0.0023445700000000 ] - [ -0.0003307300000000, 0.0000087300000000, -0.0003372200000000 ] - [ -0.0025743300000000, -0.0005075300000000, -0.0023445700000000 ] - [ -0.0003307300000000, -0.0000087300000000, -0.0003372200000000 ] - [ -0.0005964700000000, -0.0000007100000000, -0.0006466500000000 ] - [ -0.0010973000000000, 0.0000743200000000, -0.0012539800000000 ] - [ -0.0005964700000000, 0.0000007100000000, -0.0006466500000000 ] - [ -0.0010973000000000, -0.0000743200000000, -0.0012539800000000 ] - [ 0.0000760500000000, 0.0008609100000000, -0.0000358400000000 ] - [ 0.0004849800000000, 0.0007890800000000, -0.0000415300000000 ] - [ 0.0002282100000000, 0.0004605900000000, -0.0001891200000000 ] - [ 0.0003105800000000, 0.0004100800000000, 0.0000339900000000 ] - [ 0.0001236100000000, -0.0003393800000000, -0.0010096000000000 ] - [ 0.0003562300000000, 0.0000478300000000, -0.0007185600000000 ] - [ 0.0002383300000000, -0.0005812600000000, -0.0010233600000000 ] - [ 0.0003479200000000, -0.0002064600000000, -0.0008419000000000 ] - [ 0.0002877900000000, 0.0001244400000000, -0.0006947600000000 ] - [ 0.0001287900000000, 0.0012460900000000, 0.0000602000000000 ] - [ 0.0002714000000000, 0.0000263700000000, -0.0007360600000000 ] - [ 0.0009369600000000, -0.0027006900000000, -0.0023872200000000 ] - [ 0.0002282100000000, -0.0004605900000000, -0.0001891200000000 ] - [ 0.0003105800000000, -0.0004100800000000, 0.0000339900000000 ] - [ 0.0000760500000000, -0.0008609100000000, -0.0000358400000000 ] - [ 0.0004849800000000, -0.0007890800000000, -0.0000415300000000 ] - [ 0.0002383300000000, 0.0005812600000000, -0.0010233600000000 ] - [ 0.0003479200000000, 0.0002064600000000, -0.0008419000000000 ] - [ 0.0001236100000000, 0.0003393800000000, -0.0010096000000000 ] - [ 0.0003562300000000, -0.0000478300000000, -0.0007185600000000 ] - [ 0.0002714000000000, -0.0000263700000000, -0.0007360600000000 ] - [ 0.0009369600000000, 0.0027006900000000, -0.0023872200000000 ] - [ 0.0002877900000000, -0.0001244400000000, -0.0006947600000000 ] - [ 0.0001287900000000, -0.0012460900000000, 0.0000602000000000 ] - [ -0.0011097700000000, 0.0000000000000000, 0.0000811200000000 ] - [ -0.0000436800000000, 0.0000000000000000, 0.0002584800000000 ] - [ -0.0011250500000000, 0.0000000000000000, -0.0000128500000000 ] - [ -0.0000041500000000, 0.0000000000000000, 0.0002615800000000 ] - [ -0.0006564000000000, 0.0000000000000000, 0.0009520200000000 ] - [ -0.0002047200000000, 0.0000000000000000, 0.0011809200000000 ] - [ -0.0005286300000000, 0.0000000000000000, 0.0008161800000000 ] - [ -0.0002461700000000, 0.0000000000000000, 0.0010704300000000 ] - [ 0.0139665700000000, 0.0000000000000000, 0.0127311700000000 ] - [ -0.0006855100000000, 0.0000000000000000, 0.0005174300000000 ] - [ -0.0009186100000000, 0.0000000000000000, -0.0005973400000000 ] - [ -0.0006448600000000, 0.0000000000000000, 0.0004624500000000 ] - [ -0.0008547400000000, 0.0187062800000000, 0.0089632000000000 ] - [ -0.0005435500000000, -0.0000396600000000, 0.0004056300000000 ] - [ -0.0008547400000000, -0.0187062800000000, 0.0089632000000000 ] - [ -0.0005435500000000, 0.0000396600000000, 0.0004056300000000 ] - [ -0.0006798500000000, -0.0001663900000000, 0.0011306500000000 ] - [ -0.0002021400000000, -0.0001219300000000, 0.0009466700000000 ] - [ -0.0006798500000000, 0.0001663900000000, 0.0011306500000000 ] - [ -0.0002021400000000, 0.0001219300000000, 0.0009466700000000 ] - [ -0.0014369200000000, -0.0016068800000000, 0.0012171400000000 ] - [ -0.0003889600000000, -0.0003518700000000, 0.0002946100000000 ] - [ -0.0014369200000000, 0.0016068800000000, 0.0012171400000000 ] - [ -0.0003889600000000, 0.0003518700000000, 0.0002946100000000 ] - [ -0.0242034000000000, 0.0000000000000000, -0.3266716700000000 ] - [ 0.0003474400000000, 0.0000000000000000, 0.0005501100000000 ] - [ 0.0000037000000000, 0.0000000000000000, -0.0030588800000000 ] - [ 0.0003150000000000, 0.0000000000000000, 0.0006031000000000 ] - [ -0.0000173000000000, 0.0000000000000000, 0.0012174600000000 ] - [ 0.0005294900000000, 0.0000000000000000, 0.0011630100000000 ] - [ -0.0003431700000000, 0.0000000000000000, 0.0018308900000000 ] - [ 0.0006807900000000, 0.0000000000000000, 0.0014655800000000 ] - [ 0.0003146500000000, 0.0000000000000000, 0.0013526300000000 ] - [ 0.0015106200000000, 0.0000000000000000, 0.0015900400000000 ] - [ 0.0004739300000000, 0.0000000000000000, 0.0021905100000000 ] - [ 0.0007655500000000, 0.0000000000000000, 0.0015054600000000 ] - [ 0.0000289700000000, -0.0001969400000000, -0.0002218800000000 ] - [ 0.0001812100000000, -0.0003524300000000, -0.0001543400000000 ] - [ 0.0000289700000000, 0.0001969400000000, -0.0002218800000000 ] - [ 0.0001812100000000, 0.0003524300000000, -0.0001543400000000 ] - [ 0.0016497200000000, -0.0002689000000000, 0.0026651800000000 ] - [ 0.0003023100000000, -0.0001591600000000, 0.0011907000000000 ] - [ 0.0016497200000000, 0.0002689000000000, 0.0026651800000000 ] - [ 0.0003023100000000, 0.0001591600000000, 0.0011907000000000 ] - [ 0.0005508500000000, -0.0000597300000000, 0.0013057700000000 ] - [ 0.0006429200000000, -0.0023053700000000, 0.0022217900000000 ] - [ 0.0005508500000000, 0.0000597300000000, 0.0013057700000000 ] - [ 0.0006429200000000, 0.0023053700000000, 0.0022217900000000 ]- atom: 97 displacement: [ 0.0040736588530866, 0.0000000000000000, -0.0091326504120474 ] forces: - [ -0.0612240000000000, 0.0000000000000000, -0.0754117500000000 ] - [ -0.0003985900000000, 0.0000000000000000, -0.0004252500000000 ] - [ -0.0018667200000000, 0.0000000000000000, -0.0022194000000000 ] - [ -0.0003765400000000, 0.0000000000000000, -0.0004279000000000 ] - [ -0.0010157100000000, 0.0000000000000000, -0.0002726700000000 ] - [ -0.0001329200000000, 0.0000000000000000, 0.0001163900000000 ] - [ -0.0014085600000000, 0.0000000000000000, -0.0003259800000000 ] - [ 0.0001518400000000, 0.0000000000000000, 0.0003774200000000 ] - [ -0.0002633700000000, 0.0000000000000000, 0.0003241100000000 ] - [ 0.0004740300000000, 0.0000000000000000, 0.0008508900000000 ] - [ 0.0000068900000000, 0.0000000000000000, 0.0003594000000000 ] - [ 0.0003360200000000, 0.0000000000000000, 0.0004667600000000 ] - [ 0.0242891700000000, -0.0872835200000000, -0.1090017900000000 ] - [ 0.0002379600000000, 0.0001404700000000, -0.0006536300000000 ] - [ 0.0008344600000000, -0.0014582000000000, -0.0032081400000000 ] - [ 0.0002226600000000, 0.0002247500000000, -0.0006141600000000 ] - [ 0.0001058200000000, 0.0005332900000000, -0.0000912600000000 ] - [ 0.0002660400000000, 0.0004012300000000, -0.0003818500000000 ] - [ 0.0000283900000000, 0.0009827800000000, 0.0003048300000000 ] - [ 0.0002319800000000, 0.0005900200000000, -0.0003130800000000 ] - [ -0.0000817700000000, 0.0002679000000000, -0.0000375800000000 ] - [ 0.0007667100000000, -0.0000785900000000, -0.0005615900000000 ] - [ 0.0001532700000000, 0.0012558400000000, 0.0001975300000000 ] - [ 0.0002196800000000, 0.0005402000000000, -0.0003168400000000 ] - [ 0.0008344600000000, 0.0014582000000000, -0.0032081400000000 ] - [ 0.0002226600000000, -0.0002247500000000, -0.0006141600000000 ] - [ 0.0242891700000000, 0.0872835200000000, -0.1090017900000000 ] - [ 0.0002379600000000, -0.0001404700000000, -0.0006536300000000 ] - [ 0.0000283900000000, -0.0009827800000000, 0.0003048300000000 ] - [ 0.0002319800000000, -0.0005900200000000, -0.0003130800000000 ] - [ 0.0001058200000000, -0.0005332900000000, -0.0000912600000000 ] - [ 0.0002660400000000, -0.0004012300000000, -0.0003818500000000 ] - [ 0.0001532700000000, -0.0012558400000000, 0.0001975300000000 ] - [ 0.0002196800000000, -0.0005402000000000, -0.0003168400000000 ] - [ -0.0000817700000000, -0.0002679000000000, -0.0000375800000000 ] - [ 0.0007667100000000, 0.0000785900000000, -0.0005615900000000 ] - [ -0.0012169700000000, -0.0001428800000000, -0.0012583000000000 ] - [ -0.0004402000000000, -0.0002000700000000, -0.0008655000000000 ] - [ -0.0012169700000000, 0.0001428800000000, -0.0012583000000000 ] - [ -0.0004402000000000, 0.0002000700000000, -0.0008655000000000 ] - [ 0.0019156600000000, -0.0005142800000000, 0.0019417200000000 ] - [ -0.0003512500000000, -0.0000095500000000, -0.0000798700000000 ] - [ 0.0019156600000000, 0.0005142800000000, 0.0019417200000000 ] - [ -0.0003512500000000, 0.0000095500000000, -0.0000798700000000 ] - [ -0.0000819500000000, 0.0000007900000000, 0.0002369100000000 ] - [ 0.0004181900000000, -0.0000735700000000, 0.0008393200000000 ] - [ -0.0000819500000000, -0.0000007900000000, 0.0002369100000000 ] - [ 0.0004181900000000, 0.0000735700000000, 0.0008393200000000 ] - [ 0.0004121700000000, -0.0003933600000000, -0.0010308600000000 ] - [ 0.0000002600000000, -0.0003187700000000, -0.0010239300000000 ] - [ 0.0002582700000000, 0.0000164200000000, -0.0008716400000000 ] - [ 0.0001786400000000, 0.0000737500000000, -0.0010920400000000 ] - [ 0.0003647300000000, 0.0008221500000000, -0.0000460200000000 ] - [ 0.0001292800000000, 0.0004327300000000, -0.0003386800000000 ] - [ 0.0002486800000000, 0.0010681800000000, -0.0000318900000000 ] - [ 0.0001381900000000, 0.0006888000000000, -0.0002155200000000 ] - [ 0.0001969900000000, 0.0003574400000000, -0.0003605500000000 ] - [ 0.0003597600000000, -0.0007684800000000, -0.0011180400000000 ] - [ 0.0002135000000000, 0.0004574200000000, -0.0003182800000000 ] - [ -0.0004410600000000, 0.0031625700000000, 0.0013232800000000 ] - [ 0.0002582700000000, -0.0000164200000000, -0.0008716400000000 ] - [ 0.0001786400000000, -0.0000737500000000, -0.0010920400000000 ] - [ 0.0004121700000000, 0.0003933600000000, -0.0010308600000000 ] - [ 0.0000002600000000, 0.0003187700000000, -0.0010239300000000 ] - [ 0.0002486800000000, -0.0010681800000000, -0.0000318900000000 ] - [ 0.0001381900000000, -0.0006888000000000, -0.0002155200000000 ] - [ 0.0003647300000000, -0.0008221500000000, -0.0000460200000000 ] - [ 0.0001292800000000, -0.0004327300000000, -0.0003386800000000 ] - [ 0.0002135000000000, -0.0004574200000000, -0.0003182800000000 ] - [ -0.0004410600000000, -0.0031625700000000, 0.0013232800000000 ] - [ 0.0001969900000000, -0.0003574400000000, -0.0003605500000000 ] - [ 0.0003597600000000, 0.0007684800000000, -0.0011180400000000 ] - [ 0.0000298500000000, 0.0000000000000000, 0.0007930300000000 ] - [ -0.0010341500000000, 0.0000000000000000, 0.0006110200000000 ] - [ 0.0000555100000000, 0.0000000000000000, 0.0008870000000000 ] - [ -0.0010773900000000, 0.0000000000000000, 0.0006131500000000 ] - [ -0.0004223300000000, 0.0000000000000000, -0.0000854100000000 ] - [ -0.0008733600000000, 0.0000000000000000, -0.0003163100000000 ] - [ -0.0005499400000000, 0.0000000000000000, 0.0000485800000000 ] - [ -0.0008330500000000, 0.0000000000000000, -0.0002074000000000 ] - [ -0.0149537200000000, 0.0000000000000000, -0.0117115200000000 ] - [ -0.0003877000000000, 0.0000000000000000, 0.0003480300000000 ] - [ -0.0001557000000000, 0.0000000000000000, 0.0014697400000000 ] - [ -0.0004271100000000, 0.0000000000000000, 0.0004048400000000 ] - [ -0.0002162300000000, -0.0187495800000000, -0.0081859800000000 ] - [ -0.0005332100000000, 0.0000425800000000, 0.0004643900000000 ] - [ -0.0002162300000000, 0.0187495800000000, -0.0081859800000000 ] - [ -0.0005332100000000, -0.0000425800000000, 0.0004643900000000 ] - [ -0.0003939200000000, 0.0001697500000000, -0.0002710200000000 ] - [ -0.0008757300000000, 0.0001235100000000, -0.0000771300000000 ] - [ -0.0003939200000000, -0.0001697500000000, -0.0002710200000000 ] - [ -0.0008757300000000, -0.0001235100000000, -0.0000771300000000 ] - [ 0.0003740200000000, 0.0016311900000000, -0.0003631700000000 ] - [ -0.0006853700000000, 0.0003521600000000, 0.0005733700000000 ] - [ 0.0003740200000000, -0.0016311900000000, -0.0003631700000000 ] - [ -0.0006853700000000, -0.0003521600000000, 0.0005733700000000 ] - [ 0.0250939200000000, 0.0000000000000000, 0.3235780400000000 ] - [ 0.0004373500000000, 0.0000000000000000, 0.0011191100000000 ] - [ 0.0007789700000000, 0.0000000000000000, 0.0047492100000000 ] - [ 0.0004698700000000, 0.0000000000000000, 0.0010661400000000 ] - [ 0.0008116700000000, 0.0000000000000000, 0.0004490700000000 ] - [ 0.0002553200000000, 0.0000000000000000, 0.0005079600000000 ] - [ 0.0011434000000000, 0.0000000000000000, -0.0001807300000000 ] - [ 0.0001069400000000, 0.0000000000000000, 0.0001956700000000 ] - [ 0.0004683600000000, 0.0000000000000000, 0.0003002000000000 ] - [ -0.0007250000000000, 0.0000000000000000, 0.0000727500000000 ] - [ 0.0003086500000000, 0.0000000000000000, -0.0005510700000000 ] - [ 0.0000168600000000, 0.0000000000000000, 0.0001520900000000 ] - [ 0.0007607600000000, 0.0002030300000000, 0.0019026800000000 ] - [ 0.0006018600000000, 0.0003604400000000, 0.0018269900000000 ] - [ 0.0007607600000000, -0.0002030300000000, 0.0019026800000000 ] - [ 0.0006018600000000, -0.0003604400000000, 0.0018269900000000 ] - [ -0.0008752800000000, 0.0002737300000000, -0.0010134400000000 ] - [ 0.0004904600000000, 0.0001609300000000, 0.0004704500000000 ] - [ -0.0008752800000000, -0.0002737300000000, -0.0010134400000000 ] - [ 0.0004904600000000, -0.0001609300000000, 0.0004704500000000 ] - [ 0.0002328900000000, 0.0000612700000000, 0.0003505900000000 ] - [ 0.0001326800000000, 0.0022981900000000, -0.0005529200000000 ] - [ 0.0002328900000000, -0.0000612700000000, 0.0003505900000000 ] - [ 0.0001326800000000, -0.0022981900000000, -0.0005529200000000 ]