# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f9579871-9c56-4320-b270-1bf07fe4a2cd/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 KLiSO4 / P31c (159) / materials id 6800](https://mdr.nims.go.jp/datasets/677e7eb1-74ce-4f55-b61e-2ffefccf16f3) ## 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: "P31c" number: 159 Hall_symbol: "P 3 -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.126445080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.563222540000000, 4.439631660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.707298200000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.506508770000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006508770000000 ] mass: 6.941000 - symbol: O # 3 coordinates: [ 0.942927350000000, 0.604973300000000, 0.561816430000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.604973300000000, 0.942927350000000, 0.061816430000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.662045950000000, 0.057072650000000, 0.561816430000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.395026700000000, 0.337954050000000, 0.561816430000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.287627260000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.787627260000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.337954050000000, 0.395026700000000, 0.061816430000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.057072650000000, 0.662045950000000, 0.061816430000000 ] mass: 15.999400 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.117098410000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.617098410000000 ] mass: 32.065000 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.818816290000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.318816290000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.195066948810461, 0.112621955669178, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.225243911338356, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.114846187305265 ] # c*unit_cell: lattice: - [ 5.126445080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.563222540000000, 4.439631660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.707298200000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.506508770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006508770000000 ] mass: 6.941000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.942927350000000, 0.604973300000000, 0.561816430000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.604973300000000, 0.942927350000000, 0.061816430000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.662045950000000, 0.057072650000000, 0.561816430000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.395026700000000, 0.337954050000000, 0.561816430000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.287627260000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.787627260000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.337954050000000, 0.395026700000000, 0.061816430000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.057072650000000, 0.662045950000000, 0.061816430000000 ] mass: 15.999400 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.117098410000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.617098410000000 ] mass: 32.065000 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.818816290000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.318816290000000 ] mass: 39.098300 reduced_to: 14supercell: lattice: - [ 10.252890160000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.126445080000000, 8.879263320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.414596400000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.253254385000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.253254385000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.253254385000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.253254385000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.753254385000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.753254385000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.753254385000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.753254385000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.003254385000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.003254385000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.003254385000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.003254385000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.503254385000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.503254385000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.503254385000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.503254385000000 ] mass: 6.941000 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.471463675000000, 0.302486650000000, 0.280908215000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.971463675000000, 0.302486650000000, 0.280908215000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.471463675000000, 0.802486650000000, 0.280908215000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.971463675000000, 0.802486650000000, 0.280908215000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.471463675000000, 0.302486650000000, 0.780908215000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.971463675000000, 0.302486650000000, 0.780908215000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.471463675000000, 0.802486650000000, 0.780908215000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.971463675000000, 0.802486650000000, 0.780908215000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.302486650000000, 0.471463675000000, 0.030908215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.802486650000000, 0.471463675000000, 0.030908215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.302486650000000, 0.971463675000000, 0.030908215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.802486650000000, 0.971463675000000, 0.030908215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.302486650000000, 0.471463675000000, 0.530908215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.802486650000000, 0.471463675000000, 0.530908215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.302486650000000, 0.971463675000000, 0.530908215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.802486650000000, 0.971463675000000, 0.530908215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.331022975000000, 0.028536325000000, 0.280908215000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.831022975000000, 0.028536325000000, 0.280908215000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.331022975000000, 0.528536325000000, 0.280908215000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.831022975000000, 0.528536325000000, 0.280908215000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.331022975000000, 0.028536325000000, 0.780908215000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.831022975000000, 0.028536325000000, 0.780908215000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.331022975000000, 0.528536325000000, 0.780908215000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.831022975000000, 0.528536325000000, 0.780908215000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.197513350000000, 0.168977025000000, 0.280908215000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.697513350000000, 0.168977025000000, 0.280908215000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.197513350000000, 0.668977025000000, 0.280908215000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.697513350000000, 0.668977025000000, 0.280908215000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.197513350000000, 0.168977025000000, 0.780908215000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.697513350000000, 0.168977025000000, 0.780908215000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.197513350000000, 0.668977025000000, 0.780908215000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.697513350000000, 0.668977025000000, 0.780908215000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.143813630000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.143813630000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.143813630000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.143813630000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.643813630000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.643813630000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.643813630000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.643813630000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.393813630000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.393813630000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.393813630000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.393813630000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.893813630000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.893813630000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.893813630000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.893813630000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.168977025000000, 0.197513350000000, 0.030908215000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.668977025000000, 0.197513350000000, 0.030908215000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.168977025000000, 0.697513350000000, 0.030908215000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.668977025000000, 0.697513350000000, 0.030908215000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.168977025000000, 0.197513350000000, 0.530908215000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.668977025000000, 0.197513350000000, 0.530908215000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.168977025000000, 0.697513350000000, 0.530908215000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.668977025000000, 0.697513350000000, 0.530908215000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.028536325000000, 0.331022975000000, 0.030908215000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.528536325000000, 0.331022975000000, 0.030908215000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.028536325000000, 0.831022975000000, 0.030908215000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.528536325000000, 0.831022975000000, 0.030908215000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.028536325000000, 0.331022975000000, 0.530908215000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.528536325000000, 0.331022975000000, 0.530908215000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.028536325000000, 0.831022975000000, 0.530908215000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.528536325000000, 0.831022975000000, 0.530908215000000 ] mass: 15.999400 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.058549205000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.058549205000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.058549205000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.058549205000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.558549205000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.558549205000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.558549205000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.558549205000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.308549205000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.308549205000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.308549205000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.308549205000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.808549205000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.808549205000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.808549205000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.808549205000000 ] mass: 32.065000 reduced_to: 89 - symbol: K # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.409408145000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.409408145000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.409408145000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.409408145000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.909408145000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.909408145000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.909408145000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.909408145000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.159408145000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.159408145000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.159408145000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.159408145000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.659408145000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.659408145000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.659408145000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.659408145000000 ] mass: 39.098300 reduced_to: 105born_effective_charge:- # 1 (Li) - [ 1.098547570000000, -0.122511750000000, 0.000000000000000 ] - [ 0.122511750000000, 1.098547570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.126137970000000 ]- # 2 (Li) - [ 1.098547570248198, 0.122511749570107, 0.000000000000000 ] - [ -0.122511750429892, 1.098547569751802, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.126137970000000 ]- # 3 (O) - [ -1.345515720000000, -0.454435220000000, 0.231914660000000 ] - [ -0.505284140000000, -1.721242720000000, 0.329317600000000 ] - [ 0.271416030000000, 0.332000920000000, -1.099525020000000 ]- # 4 (O) - [ -1.211740296919636, -0.428048861290225, 0.169240076846152 ] - [ -0.377199945419062, -1.855018143080364, 0.365502787539871 ] - [ 0.151813216472411, 0.401053636424453, -1.099525020000000 ]- # 5 (O) - [ -1.211740296919636, 0.428048861290225, 0.169240076846152 ] - [ 0.377199945419062, -1.855018143080364, -0.365502787539870 ] - [ 0.151813216472411, -0.401053636424453, -1.099525020000000 ]- # 6 (O) - [ -2.042881643080364, 0.102659735163701, -0.401154736846152 ] - [ 0.051810817770155, -1.023876796919637, 0.036185187539870 ] - [ -0.423229246472411, 0.069052716424453, -1.099525020000000 ]- # 7 (O) - [ -0.976415970000000, 0.015211740000000, 0.000000000000000 ] - [ -0.015211730000000, -0.976415970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.336851090000000 ]- # 8 (O) - [ -0.976415974360945, -0.015211732446622, 0.000000000000000 ] - [ 0.015211737553378, -0.976415965639055, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.336851090000000 ]- # 9 (O) - [ -1.345515720000000, 0.454435220000000, 0.231914660000000 ] - [ 0.505284140000000, -1.721242720000000, -0.329317600000000 ] - [ 0.271416030000000, -0.332000920000000, -1.099525020000000 ]- # 10 (O) - [ -2.042881643080363, -0.102659735163701, -0.401154736846152 ] - [ -0.051810817770155, -1.023876796919636, -0.036185187539871 ] - [ -0.423229246472411, -0.069052716424453, -1.099525020000000 ]- # 11 (S) - [ 3.301678840000000, 0.020970280000000, 0.000000000000000 ] - [ -0.020970280000000, 3.301678840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.241452720000000 ]- # 12 (S) - [ 3.301678839957516, -0.020970279926416, 0.000000000000000 ] - [ 0.020970280073584, 3.301678840042484, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.241452720000000 ]- # 13 (K) - [ 1.176327220000000, -0.008864620000000, 0.000000000000000 ] - [ 0.008864620000000, 1.176327220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.267835470000000 ]- # 14 (K) - [ 1.176327220017959, 0.008864619968894, 0.000000000000000 ] - [ -0.008864620031106, 1.176327219982041, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.267835470000000 ]dielectric_constant: - [ 2.266863670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.266863670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.274369480000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0505456800000000, 0.0004021900000000, -0.0013376500000000 ] - [ 0.0025552500000000, -0.0003557900000000, -0.0009432200000000 ] - [ -0.0000742500000000, -0.0011122100000000, -0.0012934400000000 ] - [ 0.0005793500000000, 0.0015397800000000, -0.0006002100000000 ] - [ -0.0000040700000000, 0.0000248600000000, -0.0009446000000000 ] - [ 0.0000134400000000, 0.0000246400000000, -0.0009534800000000 ] - [ 0.0000039900000000, 0.0000195400000000, -0.0009188800000000 ] - [ 0.0000042300000000, 0.0000304900000000, -0.0009622600000000 ] - [ 0.0000056500000000, -0.0000296200000000, -0.0011517900000000 ] - [ 0.0000214800000000, 0.0000371400000000, -0.0007188400000000 ] - [ -0.0000427700000000, 0.0000103000000000, -0.0009640400000000 ] - [ 0.0000926800000000, -0.0000113300000000, -0.0009454700000000 ] - [ 0.0000190200000000, -0.0000233800000000, 0.0000627500000000 ] - [ 0.0000087800000000, 0.0000423200000000, -0.0022198600000000 ] - [ -0.0000431900000000, -0.0000001700000000, -0.0006774200000000 ] - [ 0.0000925000000000, -0.0000119600000000, -0.0009442500000000 ] - [ -0.0040873700000000, 0.0006848100000000, -0.0006354200000000 ] - [ 0.0185162700000000, -0.0005187400000000, -0.0033697600000000 ] - [ 0.0000496400000000, -0.0022504000000000, 0.0001547400000000 ] - [ 0.0002845200000000, 0.0008519400000000, 0.0002443200000000 ] - [ 0.0000441600000000, 0.0002358200000000, 0.0002608900000000 ] - [ 0.0000552600000000, 0.0002386500000000, 0.0002550500000000 ] - [ 0.0000442800000000, 0.0002332600000000, 0.0002570500000000 ] - [ 0.0000582000000000, 0.0002435300000000, 0.0002486400000000 ] - [ 0.0004521300000000, 0.0007361000000000, -0.0000878500000000 ] - [ -0.0001503300000000, -0.0000163500000000, 0.0001563400000000 ] - [ 0.0001821800000000, 0.0003746700000000, 0.0003387200000000 ] - [ 0.0001527000000000, -0.0001241400000000, 0.0002046100000000 ] - [ 0.0005645400000000, 0.0003324700000000, 0.0000176400000000 ] - [ -0.0001615200000000, 0.0001245300000000, 0.0004178400000000 ] - [ 0.0001847500000000, 0.0005386800000000, -0.0000336200000000 ] - [ 0.0001765600000000, -0.0003657500000000, 0.0006115500000000 ] - [ -0.0029570100000000, 0.0026522700000000, 0.0005990700000000 ] - [ -0.0002339600000000, -0.0061865200000000, 0.0004414100000000 ] - [ 0.0073253600000000, 0.0060486500000000, 0.0022087600000000 ] - [ -0.0009450300000000, 0.0008674300000000, 0.0004808900000000 ] - [ 0.0001742700000000, -0.0001856900000000, 0.0002456800000000 ] - [ 0.0001816700000000, -0.0001879900000000, 0.0002489800000000 ] - [ 0.0001849100000000, -0.0001928000000000, 0.0002431900000000 ] - [ 0.0001724300000000, -0.0001731200000000, 0.0002517000000000 ] - [ 0.0072517300000000, -0.0079122900000000, 0.0022590400000000 ] - [ -0.0064311700000000, -0.0026504100000000, 0.0000003600000000 ] - [ 0.0030699400000000, 0.0003395200000000, 0.0009389800000000 ] - [ -0.0010574800000000, -0.0004230200000000, 0.0000341100000000 ] - [ -0.0002154100000000, -0.0000821600000000, 0.0002608000000000 ] - [ -0.0002374700000000, -0.0000801400000000, 0.0002564100000000 ] - [ -0.0002301700000000, -0.0000736800000000, 0.0002490800000000 ] - [ -0.0002309600000000, -0.0000827600000000, 0.0002592800000000 ] - [ 0.0019907900000000, 0.0000457600000000, -0.0001203900000000 ] - [ -0.0009174700000000, 0.0000467800000000, -0.0002908200000000 ] - [ 0.0000095400000000, 0.0004751300000000, 0.0001690100000000 ] - [ -0.0000836000000000, -0.0005421900000000, -0.0004677800000000 ] - [ 0.0002486100000000, -0.0000113600000000, -0.0001978100000000 ] - [ -0.0002086000000000, 0.0000491000000000, -0.0001581800000000 ] - [ 0.0000263500000000, 0.0000936900000000, -0.0003221100000000 ] - [ -0.0000526400000000, -0.0001320600000000, -0.0001146300000000 ] - [ -0.0019066300000000, 0.0005155500000000, -0.0039344800000000 ] - [ -0.0018399800000000, -0.0030860100000000, 0.0052569100000000 ] - [ 0.0012329300000000, -0.0012310000000000, -0.0019200200000000 ] - [ -0.0003356400000000, 0.0002402400000000, -0.0002007600000000 ] - [ 0.0000095800000000, 0.0000026900000000, -0.0001753000000000 ] - [ 0.0000034400000000, 0.0000023600000000, -0.0002121300000000 ] - [ 0.0000068400000000, -0.0000008400000000, -0.0002114700000000 ] - [ -0.0000088900000000, 0.0000073100000000, -0.0001987200000000 ] - [ 0.0003219800000000, -0.0007712400000000, -0.0001730600000000 ] - [ -0.0002328800000000, -0.0001272800000000, 0.0002195100000000 ] - [ -0.0000214800000000, 0.0001369900000000, 0.0002600700000000 ] - [ 0.0001173800000000, -0.0006173700000000, 0.0002886600000000 ] - [ 0.0005883600000000, -0.0004170500000000, -0.0000146500000000 ] - [ -0.0005260900000000, -0.0000014000000000, 0.0005767200000000 ] - [ 0.0001015700000000, 0.0000412000000000, 0.0003059700000000 ] - [ 0.0000517100000000, -0.0005748900000000, 0.0001258100000000 ] - [ 0.0009528500000000, 0.0000854200000000, 0.0009897800000000 ] - [ -0.0008727700000000, 0.0000718000000000, 0.0002979300000000 ] - [ -0.0002084200000000, 0.0001332200000000, 0.0003191800000000 ] - [ -0.0002910900000000, -0.0000175800000000, 0.0002097600000000 ] - [ 0.0005192800000000, 0.0001951400000000, 0.0007578200000000 ] - [ -0.0009228800000000, -0.0000101900000000, -0.0001584400000000 ] - [ -0.0001633500000000, 0.0001764400000000, 0.0002132800000000 ] - [ -0.0004116900000000, -0.0001295900000000, 0.0002163800000000 ] - [ 0.0003021200000000, -0.0000641500000000, 0.0001396000000000 ] - [ 0.0010067200000000, 0.0000912000000000, 0.0002664000000000 ] - [ 0.0000623300000000, -0.0005548200000000, -0.0002484100000000 ] - [ -0.0000292900000000, 0.0005873500000000, 0.0003143000000000 ] - [ -0.0014253900000000, 0.0000170000000000, 0.0001152200000000 ] - [ 0.0012150900000000, -0.0002301000000000, 0.0000662100000000 ] - [ -0.0001345400000000, -0.0005580400000000, 0.0003145400000000 ] - [ 0.0002553200000000, 0.0007755800000000, -0.0000305200000000 ] - [ 0.0143342700000000, -0.0066248600000000, 0.0063459100000000 ] - [ 0.0128882200000000, 0.0161052100000000, -0.0068718800000000 ] - [ -0.0059397200000000, 0.0035317600000000, 0.0009057400000000 ] - [ 0.0011560800000000, -0.0013057600000000, 0.0001177300000000 ] - [ -0.0000140200000000, 0.0000077600000000, 0.0000957400000000 ] - [ 0.0000013300000000, 0.0000047400000000, 0.0001252400000000 ] - [ -0.0000041500000000, 0.0000181200000000, 0.0001291000000000 ] - [ -0.0000024500000000, -0.0000177300000000, 0.0001150500000000 ] - [ -0.0015507600000000, -0.0000216100000000, 0.0003584900000000 ] - [ 0.0011733600000000, 0.0002950500000000, 0.0002671900000000 ] - [ 0.0004357000000000, -0.0014426700000000, -0.0011569100000000 ] - [ 0.0006696900000000, 0.0009883100000000, 0.0016064500000000 ] - [ -0.0000136000000000, 0.0000047600000000, 0.0002716900000000 ] - [ 0.0000188800000000, 0.0000020500000000, 0.0002669100000000 ] - [ -0.0000049100000000, -0.0000030900000000, 0.0003158700000000 ] - [ -0.0000051100000000, 0.0000073800000000, 0.0002160500000000 ] - [ -0.0017451400000000, 0.0000658500000000, 0.0002811100000000 ] - [ 0.0007880000000000, 0.0002111100000000, 0.0002671000000000 ] - [ 0.0021746400000000, -0.0023715700000000, 0.0028659800000000 ] - [ 0.0023354700000000, 0.0022508500000000, -0.0023728200000000 ] - [ -0.0000598600000000, 0.0000000200000000, 0.0002677000000000 ] - [ 0.0000578800000000, 0.0000187600000000, 0.0002677500000000 ] - [ -0.0000043800000000, -0.0000456000000000, 0.0002200300000000 ] - [ 0.0000070900000000, 0.0000251900000000, 0.0003155700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0518153100000000, 0.0004085400000000, -0.0013437200000000 ] - [ -0.0025435400000000, 0.0004060700000000, -0.0009495800000000 ] - [ 0.0000843300000000, 0.0011628300000000, -0.0005972000000000 ] - [ -0.0005780800000000, -0.0014949100000000, -0.0012922900000000 ] - [ 0.0000117400000000, 0.0000246100000000, -0.0009447300000000 ] - [ -0.0000057200000000, 0.0000250200000000, -0.0009364200000000 ] - [ 0.0000038300000000, 0.0000302900000000, -0.0009709800000000 ] - [ 0.0000036300000000, 0.0000194300000000, -0.0009280200000000 ] - [ 0.0000284600000000, 0.0000611800000000, -0.0007387200000000 ] - [ 0.0000225000000000, -0.0000033900000000, -0.0011720900000000 ] - [ 0.0000831200000000, 0.0000165600000000, -0.0009242900000000 ] - [ -0.0000528700000000, 0.0000441700000000, -0.0009457600000000 ] - [ 0.0000200900000000, 0.0000549400000000, -0.0019516900000000 ] - [ 0.0000316900000000, -0.0000107800000000, 0.0003336300000000 ] - [ 0.0000826200000000, 0.0000312500000000, -0.0012166700000000 ] - [ -0.0000530900000000, 0.0000437300000000, -0.0009441700000000 ] - [ 0.0041747700000000, -0.0001650700000000, 0.0011246500000000 ] - [ -0.0198556800000000, 0.0006591100000000, 0.0043418600000000 ] - [ 0.0000479700000000, 0.0027588300000000, 0.0003539600000000 ] - [ -0.0001857900000000, -0.0003794100000000, 0.0002686700000000 ] - [ 0.0000568000000000, 0.0002410900000000, 0.0002495300000000 ] - [ 0.0000437000000000, 0.0002361500000000, 0.0002568700000000 ] - [ 0.0000552400000000, 0.0002424300000000, 0.0002544400000000 ] - [ 0.0000404400000000, 0.0002300100000000, 0.0002633100000000 ] - [ -0.0000762200000000, -0.0003930000000000, 0.0005767500000000 ] - [ 0.0005117100000000, 0.0003377300000000, 0.0003602500000000 ] - [ 0.0001787800000000, -0.0000547900000000, 0.0001787300000000 ] - [ 0.0002094800000000, 0.0004501900000000, 0.0003078600000000 ] - [ -0.0002050300000000, -0.0000138300000000, 0.0004966800000000 ] - [ 0.0005262100000000, 0.0002014700000000, 0.0000916100000000 ] - [ 0.0001787200000000, -0.0002126700000000, 0.0005444300000000 ] - [ 0.0001859300000000, 0.0006909200000000, -0.0001010300000000 ] - [ 0.0033435300000000, -0.0030136600000000, -0.0001049300000000 ] - [ 0.0005919500000000, 0.0058608400000000, 0.0000533400000000 ] - [ -0.0070306400000000, -0.0062777900000000, -0.0016646900000000 ] - [ 0.0013044400000000, -0.0012456500000000, 0.0000131000000000 ] - [ 0.0001811200000000, -0.0001834500000000, 0.0002490600000000 ] - [ 0.0001754400000000, -0.0001824900000000, 0.0002453800000000 ] - [ 0.0001721900000000, -0.0001783300000000, 0.0002505500000000 ] - [ 0.0001835200000000, -0.0001962000000000, 0.0002426600000000 ] - [ -0.0074018000000000, 0.0072995900000000, -0.0015726300000000 ] - [ 0.0059633900000000, 0.0024790300000000, 0.0005052000000000 ] - [ -0.0035539300000000, -0.0005016400000000, -0.0004323500000000 ] - [ 0.0005963800000000, 0.0002600200000000, 0.0004774700000000 ] - [ -0.0002422700000000, -0.0000772200000000, 0.0002516000000000 ] - [ -0.0002232000000000, -0.0000780800000000, 0.0002552000000000 ] - [ -0.0002268300000000, -0.0000846900000000, 0.0002641200000000 ] - [ -0.0002265300000000, -0.0000761200000000, 0.0002533400000000 ] - [ -0.0019962300000000, -0.0000492200000000, -0.0001191400000000 ] - [ 0.0009163600000000, -0.0000461400000000, -0.0000935500000000 ] - [ -0.0000099200000000, -0.0004741700000000, -0.0005669800000000 ] - [ 0.0000819400000000, 0.0005417400000000, 0.0000740800000000 ] - [ -0.0002502900000000, 0.0000112800000000, -0.0001965800000000 ] - [ 0.0002080300000000, -0.0000498300000000, -0.0002390500000000 ] - [ -0.0000277400000000, -0.0000935100000000, -0.0000730900000000 ] - [ 0.0000521100000000, 0.0001325600000000, -0.0002814200000000 ] - [ 0.0019201400000000, -0.0005041700000000, 0.0035392400000000 ] - [ 0.0018581000000000, 0.0030975000000000, -0.0056779400000000 ] - [ -0.0012428500000000, 0.0012393800000000, 0.0015426200000000 ] - [ 0.0003365900000000, -0.0002438000000000, -0.0002001800000000 ] - [ -0.0000076900000000, -0.0000044800000000, -0.0002226100000000 ] - [ -0.0000037100000000, -0.0000037800000000, -0.0001862300000000 ] - [ -0.0000063700000000, 0.0000012600000000, -0.0001884500000000 ] - [ 0.0000095700000000, -0.0000088400000000, -0.0001977600000000 ] - [ -0.0002200200000000, 0.0002840800000000, 0.0006654700000000 ] - [ 0.0003214200000000, -0.0003437200000000, 0.0002985700000000 ] - [ 0.0001172400000000, -0.0006191600000000, 0.0002530200000000 ] - [ -0.0000230700000000, 0.0001341500000000, 0.0002261700000000 ] - [ -0.0004963900000000, -0.0000595300000000, 0.0005273200000000 ] - [ 0.0006183100000000, -0.0004741000000000, -0.0000644000000000 ] - [ -0.0000104300000000, -0.0005184300000000, 0.0002071600000000 ] - [ 0.0000433600000000, 0.0000949400000000, 0.0003846200000000 ] - [ -0.0014739500000000, 0.0000366200000000, -0.0005137700000000 ] - [ 0.0003768600000000, 0.0000518000000000, 0.0002012900000000 ] - [ -0.0002926400000000, -0.0000088500000000, 0.0001771600000000 ] - [ -0.0001998000000000, 0.0001423400000000, 0.0002904100000000 ] - [ -0.0010174400000000, -0.0000722400000000, -0.0002635500000000 ] - [ 0.0004252400000000, 0.0001332000000000, 0.0006527300000000 ] - [ -0.0003373600000000, -0.0000529600000000, 0.0002804100000000 ] - [ -0.0000838500000000, 0.0002547900000000, 0.0002793400000000 ] - [ -0.0002947900000000, 0.0000505800000000, 0.0001394700000000 ] - [ -0.0009962100000000, -0.0001007000000000, -0.0000533500000000 ] - [ -0.0000527400000000, 0.0005507700000000, 0.0004750300000000 ] - [ 0.0000351000000000, -0.0005906700000000, -0.0000898000000000 ] - [ 0.0014379200000000, -0.0000213800000000, 0.0001151300000000 ] - [ -0.0012061600000000, 0.0002224800000000, 0.0001688900000000 ] - [ 0.0001448100000000, 0.0005492700000000, -0.0000823600000000 ] - [ -0.0002488800000000, -0.0007831000000000, 0.0002632900000000 ] - [ -0.0143741300000000, 0.0064722500000000, -0.0060687400000000 ] - [ -0.0130201500000000, -0.0161264700000000, 0.0071453600000000 ] - [ 0.0060065400000000, -0.0036096100000000, -0.0006974500000000 ] - [ -0.0011648300000000, 0.0013218200000000, 0.0001174200000000 ] - [ 0.0000018100000000, -0.0000032100000000, 0.0001370500000000 ] - [ -0.0000100200000000, -0.0000000100000000, 0.0001077300000000 ] - [ -0.0000074700000000, -0.0000133200000000, 0.0001046400000000 ] - [ -0.0000087800000000, 0.0000226400000000, 0.0001148400000000 ] - [ 0.0015542400000000, 0.0000253900000000, 0.0001742500000000 ] - [ -0.0011740600000000, -0.0003001800000000, 0.0002670400000000 ] - [ -0.0004319300000000, 0.0014468500000000, 0.0016981500000000 ] - [ -0.0006733600000000, -0.0009838000000000, -0.0010649200000000 ] - [ 0.0000147400000000, -0.0000038800000000, 0.0002642900000000 ] - [ -0.0000183200000000, -0.0000033500000000, 0.0002667200000000 ] - [ 0.0000072400000000, 0.0000014200000000, 0.0002193400000000 ] - [ 0.0000037800000000, -0.0000086500000000, 0.0003194700000000 ] - [ 0.0017470100000000, -0.0000505400000000, 0.0002557700000000 ] - [ -0.0007893000000000, -0.0002153700000000, 0.0002669500000000 ] - [ -0.0021855600000000, 0.0023933500000000, -0.0023591700000000 ] - [ -0.0023259300000000, -0.0022253300000000, 0.0028772400000000 ] - [ 0.0000592900000000, 0.0000000800000000, 0.0002676200000000 ] - [ -0.0000587600000000, -0.0000190400000000, 0.0002676100000000 ] - [ 0.0000038100000000, 0.0000454900000000, 0.0003154400000000 ] - [ -0.0000082200000000, -0.0000253300000000, 0.0002198900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0432396900000000 ] - [ 0.0000023800000000, 0.0003984700000000, -0.0021199300000000 ] - [ -0.0003462700000000, -0.0001971800000000, -0.0021199300000000 ] - [ 0.0003439000000000, -0.0002012900000000, -0.0021199300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001453300000000 ] - [ -0.0000088800000000, -0.0000251000000000, -0.0003636900000000 ] - [ 0.0000261800000000, 0.0000048600000000, -0.0003636900000000 ] - [ -0.0000173000000000, 0.0000202400000000, -0.0003636900000000 ] - [ -0.0012731300000000, 0.0004250200000000, -0.0003480400000000 ] - [ 0.0010046400000000, 0.0008900600000000, -0.0003480400000000 ] - [ 0.0002684900000000, -0.0013150700000000, -0.0003480400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007685700000000 ] - [ 0.0002282000000000, -0.0001083700000000, -0.0003509500000000 ] - [ -0.0002079500000000, -0.0001434500000000, -0.0003509500000000 ] - [ -0.0000202500000000, 0.0002518200000000, -0.0003509500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007711900000000 ] - [ -0.0016695200000000, -0.0008871500000000, 0.0014293800000000 ] - [ -0.0035890600000000, 0.0007506300000000, 0.0047245800000000 ] - [ -0.0002904000000000, -0.0022458900000000, 0.0007572200000000 ] - [ 0.0000445600000000, 0.0001754000000000, 0.0009531300000000 ] - [ 0.0002419200000000, 0.0004586200000000, -0.0004016600000000 ] - [ 0.0001636700000000, 0.0003888700000000, -0.0004248700000000 ] - [ 0.0002576500000000, 0.0005131800000000, -0.0003924900000000 ] - [ 0.0001713700000000, 0.0003523600000000, -0.0002591000000000 ] - [ 0.0020613100000000, 0.0038533600000000, -0.0049176100000000 ] - [ -0.0000212600000000, 0.0000724100000000, 0.0005865700000000 ] - [ 0.0003775600000000, 0.0000130300000000, 0.0006210200000000 ] - [ -0.0002239400000000, -0.0005938900000000, 0.0005911600000000 ] - [ 0.0002412700000000, 0.0003043800000000, -0.0006887000000000 ] - [ 0.0002853700000000, 0.0002588800000000, -0.0002255700000000 ] - [ 0.0002495500000000, 0.0003931100000000, -0.0002894800000000 ] - [ 0.0003064400000000, 0.0004928100000000, -0.0003142100000000 ] - [ -0.0017998000000000, 0.0013744400000000, 0.0007572200000000 ] - [ 0.0000664600000000, 0.0018894300000000, 0.0014293800000000 ] - [ 0.0024446000000000, 0.0027329000000000, 0.0047245800000000 ] - [ 0.0001296200000000, -0.0001262900000000, 0.0009531300000000 ] - [ 0.0003156000000000, -0.0004797200000000, -0.0003924900000000 ] - [ 0.0002762200000000, -0.0004388200000000, -0.0004016600000000 ] - [ 0.0002549400000000, -0.0003361800000000, -0.0004248700000000 ] - [ 0.0002194700000000, -0.0003245900000000, -0.0002591000000000 ] - [ 0.0011444600000000, -0.0034835400000000, 0.0047245800000000 ] - [ 0.0020902000000000, 0.0008714500000000, 0.0007572200000000 ] - [ 0.0016030600000000, -0.0010022700000000, 0.0014293800000000 ] - [ -0.0001741800000000, -0.0000491000000000, 0.0009531300000000 ] - [ -0.0004186100000000, -0.0000527000000000, -0.0004248700000000 ] - [ -0.0005732500000000, -0.0000334600000000, -0.0003924900000000 ] - [ -0.0005181300000000, -0.0000198000000000, -0.0004016600000000 ] - [ -0.0003908400000000, -0.0000277700000000, -0.0002591000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0185530000000000 ] - [ 0.0000715300000000, -0.0002038000000000, 0.0013839000000000 ] - [ 0.0001407300000000, 0.0001638500000000, 0.0013839000000000 ] - [ -0.0002122600000000, 0.0000399600000000, 0.0013839000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018669500000000 ] - [ -0.0000279100000000, -0.0000096100000000, -0.0013985800000000 ] - [ 0.0000222800000000, -0.0000193700000000, -0.0013985800000000 ] - [ 0.0000056300000000, 0.0000289800000000, -0.0013985800000000 ] - [ -0.0008851400000000, 0.0004541300000000, 0.0000865300000000 ] - [ 0.0008358600000000, 0.0005394900000000, 0.0000865300000000 ] - [ 0.0000492800000000, -0.0009936200000000, 0.0000865300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004976100000000 ] - [ 0.0002649400000000, -0.0001041800000000, -0.0016686300000000 ] - [ -0.0002226900000000, -0.0001773500000000, -0.0016686300000000 ] - [ -0.0000422500000000, 0.0002815300000000, -0.0016686300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010957500000000 ] - [ 0.0023064500000000, -0.0037118300000000, -0.0049176100000000 ] - [ -0.0001774900000000, -0.0003334900000000, 0.0006210200000000 ] - [ -0.0004023600000000, 0.0004908800000000, 0.0005911600000000 ] - [ 0.0000733400000000, -0.0000177900000000, 0.0005865700000000 ] - [ 0.0001429700000000, -0.0003611300000000, -0.0006887000000000 ] - [ 0.0002156600000000, -0.0004126700000000, -0.0002894800000000 ] - [ 0.0002735700000000, -0.0005117900000000, -0.0003142100000000 ] - [ 0.0000815100000000, -0.0003765800000000, -0.0002255700000000 ] - [ -0.0043677600000000, -0.0001415300000000, -0.0049176100000000 ] - [ 0.0006263000000000, 0.0001030100000000, 0.0005911600000000 ] - [ -0.0000520800000000, -0.0000546200000000, 0.0005865700000000 ] - [ -0.0002000700000000, 0.0003204600000000, 0.0006210200000000 ] - [ -0.0003842400000000, 0.0000567500000000, -0.0006887000000000 ] - [ -0.0005800100000000, 0.0000189800000000, -0.0003142100000000 ] - [ -0.0003668800000000, 0.0001177000000000, -0.0002255700000000 ] - [ -0.0004652200000000, 0.0000195700000000, -0.0002894800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0203449200000000 ] - [ -0.0004442000000000, 0.0001592100000000, -0.0018534900000000 ] - [ 0.0000842200000000, -0.0004642900000000, -0.0018534900000000 ] - [ 0.0003599800000000, 0.0003050800000000, -0.0018534900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027974500000000 ] - [ 0.0001363300000000, 0.0001063500000000, 0.0017415200000000 ] - [ -0.0001602700000000, 0.0000648900000000, 0.0017415200000000 ] - [ 0.0000239400000000, -0.0001712400000000, 0.0017415200000000 ] - [ 0.0070800400000000, -0.0013835200000000, 0.0003801900000000 ] - [ -0.0047381900000000, -0.0054397400000000, 0.0003801900000000 ] - [ -0.0023418600000000, 0.0068232600000000, 0.0003801900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010184000000000 ] - [ -0.0000867800000000, 0.0000544200000000, 0.0021052300000000 ] - [ 0.0000905200000000, 0.0000479400000000, 0.0021052300000000 ] - [ -0.0000037400000000, -0.0001023600000000, 0.0021052300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014530000000000 ] - [ -0.0000022800000000, -0.0015221800000000, 0.0011070000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006128900000000 ] - [ -0.0013171100000000, 0.0007630600000000, 0.0011070000000000 ] - [ 0.0013193900000000, 0.0007591200000000, 0.0011070000000000 ] - [ 0.0000619900000000, 0.0005114300000000, 0.0010821100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005861200000000 ] - [ 0.0004119100000000, -0.0003094000000000, 0.0010821100000000 ] - [ -0.0004739100000000, -0.0002020300000000, 0.0010821100000000 ] - [ -0.0000524200000000, 0.0029706500000000, -0.0011216100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010879000000000 ] - [ 0.0025988700000000, -0.0014399300000000, -0.0011216100000000 ] - [ -0.0025464500000000, -0.0015307200000000, -0.0011216100000000 ] - [ -0.0000059100000000, -0.0000667600000000, 0.0009928200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009374900000000 ] - [ -0.0000548600000000, 0.0000385000000000, 0.0009928200000000 ] - [ 0.0000607700000000, 0.0000282600000000, 0.0009928200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0438267500000000 ] - [ -0.0000021000000000, -0.0004024000000000, 0.0002274100000000 ] - [ 0.0003495400000000, 0.0001993800000000, 0.0002274100000000 ] - [ -0.0003474300000000, 0.0002030200000000, 0.0002274100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017434400000000 ] - [ 0.0000089700000000, 0.0000246500000000, -0.0015332500000000 ] - [ -0.0000258400000000, -0.0000045600000000, -0.0015332500000000 ] - [ 0.0000168700000000, -0.0000201000000000, -0.0015332500000000 ] - [ 0.0012804400000000, -0.0004266500000000, -0.0015489900000000 ] - [ -0.0010097000000000, -0.0008955700000000, -0.0015489900000000 ] - [ -0.0002707300000000, 0.0013222100000000, -0.0015489900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011267400000000 ] - [ -0.0002248300000000, 0.0001069600000000, -0.0015516600000000 ] - [ 0.0002050400000000, 0.0001412300000000, -0.0015516600000000 ] - [ 0.0000197800000000, -0.0002481800000000, -0.0015516600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011289700000000 ] - [ 0.0017991100000000, 0.0013764800000000, -0.0009224200000000 ] - [ 0.0036983700000000, -0.0002799300000000, -0.0042586600000000 ] - [ 0.0004003000000000, 0.0027576700000000, -0.0002542800000000 ] - [ 0.0000667200000000, 0.0003080100000000, -0.0004495200000000 ] - [ -0.0001313200000000, 0.0000247300000000, 0.0009066800000000 ] - [ -0.0000517400000000, 0.0000938200000000, 0.0009300600000000 ] - [ -0.0001459700000000, -0.0000311100000000, 0.0008973600000000 ] - [ -0.0000610700000000, 0.0001289600000000, 0.0007628000000000 ] - [ -0.0017070100000000, -0.0035307800000000, 0.0054491400000000 ] - [ 0.0003868100000000, 0.0002680200000000, -0.0000880200000000 ] - [ -0.0000171200000000, 0.0003236100000000, -0.0001196900000000 ] - [ 0.0005885000000000, 0.0009403500000000, -0.0000929700000000 ] - [ 0.0001180100000000, 0.0000275200000000, 0.0011903800000000 ] - [ 0.0000762700000000, 0.0000783900000000, 0.0007309700000000 ] - [ 0.0001117200000000, -0.0000558000000000, 0.0007955100000000 ] - [ 0.0000568300000000, -0.0001547400000000, 0.0008197500000000 ] - [ 0.0021880600000000, -0.0017255000000000, -0.0002542800000000 ] - [ 0.0002925100000000, -0.0022463100000000, -0.0009224200000000 ] - [ -0.0020916200000000, -0.0030629200000000, -0.0042586600000000 ] - [ 0.0002333800000000, -0.0002117900000000, -0.0004495200000000 ] - [ 0.0000460400000000, 0.0001419700000000, 0.0008973600000000 ] - [ 0.0000870800000000, 0.0001013600000000, 0.0009066800000000 ] - [ 0.0001071100000000, -0.0000021000000000, 0.0009300600000000 ] - [ 0.0001422200000000, -0.0000115900000000, 0.0007628000000000 ] - [ -0.0016067600000000, 0.0033428500000000, -0.0042586600000000 ] - [ -0.0025883600000000, -0.0010321600000000, -0.0002542800000000 ] - [ -0.0020916200000000, 0.0008698300000000, -0.0009224200000000 ] - [ -0.0003001100000000, -0.0000962200000000, -0.0004495200000000 ] - [ -0.0000553800000000, -0.0000917100000000, 0.0009300600000000 ] - [ 0.0000999300000000, -0.0001108600000000, 0.0008973600000000 ] - [ 0.0000442400000000, -0.0001260900000000, 0.0009066800000000 ] - [ -0.0000811500000000, -0.0001173700000000, 0.0007628000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0205777100000000 ] - [ -0.0000717500000000, 0.0002037100000000, -0.0017963200000000 ] - [ -0.0001405400000000, -0.0001639900000000, -0.0017963200000000 ] - [ 0.0002122900000000, -0.0000397200000000, -0.0017963200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014616000000000 ] - [ 0.0000278800000000, 0.0000104400000000, 0.0010003700000000 ] - [ -0.0000229900000000, 0.0000189300000000, 0.0010003700000000 ] - [ -0.0000049000000000, -0.0000293700000000, 0.0010003700000000 ] - [ 0.0008870600000000, -0.0004470900000000, -0.0004536400000000 ] - [ -0.0008307200000000, -0.0005446700000000, -0.0004536400000000 ] - [ -0.0000563400000000, 0.0009917600000000, -0.0004536400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008951700000000 ] - [ -0.0002668700000000, 0.0001045700000000, 0.0012690700000000 ] - [ 0.0002239900000000, 0.0001788300000000, 0.0012690700000000 ] - [ 0.0000428800000000, -0.0002834000000000, 0.0012690700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006954500000000 ] - [ -0.0022042400000000, 0.0032437000000000, 0.0054491400000000 ] - [ 0.0002888200000000, -0.0001469800000000, -0.0001196900000000 ] - [ 0.0005201200000000, -0.0009798300000000, -0.0000929700000000 ] - [ 0.0000387000000000, -0.0004689900000000, -0.0000880200000000 ] - [ -0.0000351700000000, -0.0001159600000000, 0.0011903800000000 ] - [ -0.0001041900000000, -0.0000688500000000, 0.0007955100000000 ] - [ -0.0001624200000000, 0.0000281500000000, 0.0008197500000000 ] - [ 0.0000297500000000, -0.0001052500000000, 0.0007309700000000 ] - [ 0.0039112500000000, 0.0002870800000000, 0.0054491400000000 ] - [ -0.0011086200000000, 0.0000394800000000, -0.0000929700000000 ] - [ -0.0004255100000000, 0.0002009800000000, -0.0000880200000000 ] - [ -0.0002716900000000, -0.0001766300000000, -0.0001196900000000 ] - [ -0.0000828400000000, 0.0000884400000000, 0.0011903800000000 ] - [ 0.0001055900000000, 0.0001265900000000, 0.0008197500000000 ] - [ -0.0001060200000000, 0.0000268600000000, 0.0007309700000000 ] - [ -0.0000075400000000, 0.0001246600000000, 0.0007955100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0203453400000000 ] - [ 0.0004483300000000, -0.0001621200000000, 0.0020910300000000 ] - [ -0.0000837600000000, 0.0004693200000000, 0.0020910300000000 ] - [ -0.0003645600000000, -0.0003072000000000, 0.0020910300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025669900000000 ] - [ -0.0001348600000000, -0.0001083600000000, -0.0015246200000000 ] - [ 0.0001612700000000, -0.0000626100000000, -0.0015246200000000 ] - [ -0.0000264100000000, 0.0001709700000000, -0.0015246200000000 ] - [ -0.0071256400000000, 0.0013707000000000, -0.0002187200000000 ] - [ 0.0047498800000000, 0.0054856300000000, -0.0002187200000000 ] - [ 0.0023757600000000, -0.0068563300000000, -0.0002187200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012330000000000 ] - [ 0.0000877400000000, -0.0000540400000000, -0.0018875900000000 ] - [ -0.0000906700000000, -0.0000489700000000, -0.0018875900000000 ] - [ 0.0000029300000000, 0.0001030100000000, -0.0018875900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012346200000000 ] - [ 0.0000033300000000, 0.0015103300000000, -0.0005805400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000891600000000 ] - [ 0.0013063100000000, -0.0007580500000000, -0.0005805400000000 ] - [ -0.0013096500000000, -0.0007522800000000, -0.0005805400000000 ] - [ -0.0000624800000000, -0.0005145800000000, -0.0005543900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000561900000000 ] - [ -0.0004144000000000, 0.0003114000000000, -0.0005543900000000 ] - [ 0.0004768800000000, 0.0002031800000000, -0.0005543900000000 ] - [ 0.0000517600000000, -0.0029798000000000, 0.0016713700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016280500000000 ] - [ -0.0026064700000000, 0.0014450700000000, 0.0016713700000000 ] - [ 0.0025547000000000, 0.0015347300000000, 0.0016713700000000 ] - [ 0.0000057200000000, 0.0000657100000000, -0.0004636500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004093200000000 ] - [ 0.0000540500000000, -0.0000378100000000, -0.0004636500000000 ] - [ -0.0000597600000000, -0.0000279100000000, -0.0004636500000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0041317500000000, 0.0038904700000000, -0.0026783900000000 ] - [ 0.0198994500000000, 0.0009144900000000, -0.0048120100000000 ] - [ -0.0000095300000000, -0.0010092200000000, -0.0013020000000000 ] - [ 0.0002430900000000, -0.0002440500000000, -0.0009562100000000 ] - [ -0.0000030700000000, 0.0000221400000000, -0.0007575200000000 ] - [ 0.0000093500000000, 0.0000320700000000, -0.0008363400000000 ] - [ -0.0000020800000000, 0.0000249700000000, -0.0007424100000000 ] - [ 0.0000127800000000, 0.0000219100000000, -0.0008285400000000 ] - [ 0.0005624700000000, 0.0002810100000000, -0.0008565400000000 ] - [ -0.0005539400000000, 0.0000593600000000, -0.0007837500000000 ] - [ 0.0000241200000000, 0.0001783500000000, -0.0009191900000000 ] - [ 0.0000751600000000, -0.0004791400000000, -0.0007263000000000 ] - [ 0.0002944900000000, 0.0005872600000000, 0.0013286100000000 ] - [ -0.0002586400000000, 0.0000694700000000, -0.0011819500000000 ] - [ 0.0000899700000000, 0.0000706400000000, -0.0009280000000000 ] - [ -0.0000503300000000, -0.0002959300000000, -0.0014093300000000 ] - [ -0.1902881200000000, -0.1505751000000000, 0.0704306600000000 ] - [ 0.0037292900000000, 0.0010500000000000, 0.0002142900000000 ] - [ -0.0002953600000000, -0.0009095200000000, 0.0005033900000000 ] - [ 0.0012039900000000, 0.0041424100000000, -0.0000414200000000 ] - [ 0.0000166500000000, 0.0002238900000000, 0.0001226500000000 ] - [ 0.0001418900000000, 0.0003125900000000, 0.0000880100000000 ] - [ 0.0000524800000000, 0.0002304700000000, 0.0001488200000000 ] - [ 0.0001396900000000, 0.0003718800000000, 0.0000577500000000 ] - [ -0.0001643600000000, -0.0003808800000000, 0.0008477500000000 ] - [ 0.0007033600000000, 0.0014465000000000, -0.0016169700000000 ] - [ -0.0000989200000000, -0.0000841200000000, 0.0003171600000000 ] - [ 0.0005224600000000, 0.0003948100000000, 0.0003071300000000 ] - [ 0.0002212700000000, -0.0001628900000000, 0.0000991400000000 ] - [ 0.0000319000000000, -0.0000073200000000, 0.0006078100000000 ] - [ 0.0001102100000000, 0.0011084000000000, -0.0005901800000000 ] - [ 0.0004433400000000, 0.0003463000000000, 0.0000791500000000 ] - [ -0.0156569100000000, -0.0095688600000000, 0.0004048200000000 ] - [ 0.0039199800000000, -0.0014455600000000, 0.0001394300000000 ] - [ 0.0011889400000000, -0.0030869500000000, -0.0000712800000000 ] - [ 0.0016441700000000, 0.0057568400000000, 0.0010904100000000 ] - [ 0.0001732200000000, -0.0002653700000000, 0.0000798800000000 ] - [ 0.0002438800000000, -0.0002633300000000, 0.0000908900000000 ] - [ 0.0001743700000000, -0.0002500300000000, 0.0001208700000000 ] - [ 0.0002041800000000, -0.0001793900000000, 0.0000954700000000 ] - [ 0.0319638100000000, 0.0370505200000000, -0.0065365500000000 ] - [ 0.0076516500000000, -0.0023171300000000, 0.0016672900000000 ] - [ 0.0007071300000000, -0.0004315600000000, 0.0004038200000000 ] - [ -0.0002195900000000, 0.0022591700000000, 0.0006179000000000 ] - [ -0.0003651700000000, -0.0000754800000000, 0.0000776300000000 ] - [ -0.0002114300000000, -0.0000892700000000, 0.0001234200000000 ] - [ -0.0002705300000000, -0.0000637400000000, 0.0001269900000000 ] - [ -0.0002945800000000, -0.0000520900000000, 0.0000976600000000 ] - [ 0.0005824900000000, -0.0006935600000000, 0.0022395400000000 ] - [ 0.0019449400000000, 0.0005287600000000, -0.0074055900000000 ] - [ -0.0002372600000000, 0.0002328100000000, 0.0002313800000000 ] - [ 0.0001724200000000, 0.0001771900000000, -0.0002244200000000 ] - [ 0.0001598000000000, -0.0002011000000000, -0.0007423900000000 ] - [ -0.0001480800000000, -0.0000264300000000, -0.0002100500000000 ] - [ 0.0000793300000000, 0.0002040500000000, -0.0007678100000000 ] - [ -0.0000063500000000, 0.0000900800000000, -0.0003637200000000 ] - [ -0.0105390500000000, 0.0100819400000000, -0.0110703100000000 ] - [ 0.0017819600000000, -0.0002069600000000, 0.0010276500000000 ] - [ 0.0001333800000000, -0.0004468500000000, -0.0004252000000000 ] - [ 0.0001083900000000, 0.0015450500000000, 0.0011574300000000 ] - [ -0.0001246700000000, -0.0000617300000000, -0.0005335700000000 ] - [ 0.0001339900000000, -0.0000121000000000, -0.0005413800000000 ] - [ -0.0000058900000000, -0.0000420400000000, -0.0003817700000000 ] - [ -0.0000031800000000, 0.0001215800000000, -0.0006148000000000 ] - [ -0.0001071000000000, -0.0002624200000000, 0.0009131200000000 ] - [ 0.0006578900000000, -0.0013155000000000, -0.0014174600000000 ] - [ 0.0000140400000000, -0.0001405600000000, 0.0003737600000000 ] - [ -0.0000590000000000, 0.0000137700000000, 0.0002130100000000 ] - [ 0.0006644100000000, -0.0008885100000000, -0.0005361000000000 ] - [ -0.0001095000000000, -0.0002985700000000, 0.0004703200000000 ] - [ 0.0000124800000000, 0.0001654000000000, 0.0002607800000000 ] - [ -0.0000591300000000, -0.0000746900000000, 0.0003301100000000 ] - [ 0.0005862100000000, 0.0000543400000000, 0.0009176700000000 ] - [ -0.0014861100000000, -0.0000391900000000, -0.0011999000000000 ] - [ -0.0003943000000000, 0.0002624400000000, 0.0004117000000000 ] - [ -0.0001437700000000, -0.0000003100000000, 0.0001938600000000 ] - [ 0.0002192600000000, -0.0000903100000000, 0.0002197500000000 ] - [ -0.0009293000000000, -0.0003626600000000, 0.0001364900000000 ] - [ -0.0001567000000000, 0.0004871100000000, 0.0000413700000000 ] - [ -0.0002993100000000, 0.0000879600000000, 0.0002210200000000 ] - [ -0.0002572100000000, 0.0004574500000000, -0.0028217500000000 ] - [ 0.0006594400000000, 0.0001360000000000, 0.0070930900000000 ] - [ 0.0004173300000000, 0.0000609400000000, -0.0004980800000000 ] - [ -0.0002661200000000, -0.0004818100000000, 0.0001253300000000 ] - [ -0.0009231800000000, 0.0010864300000000, 0.0009978400000000 ] - [ 0.0007884100000000, 0.0002414300000000, -0.0002158600000000 ] - [ -0.0003164300000000, -0.0012207300000000, 0.0008707900000000 ] - [ 0.0000052300000000, -0.0004515000000000, 0.0003164000000000 ] - [ 0.1545754400000000, 0.1096027400000000, -0.0443964400000000 ] - [ -0.0099083600000000, 0.0004341400000000, -0.0019590800000000 ] - [ -0.0009672900000000, 0.0026360500000000, 0.0006078100000000 ] - [ -0.0005051100000000, -0.0083845800000000, -0.0019352600000000 ] - [ 0.0001187700000000, 0.0000819600000000, 0.0005866200000000 ] - [ -0.0001264300000000, 0.0000025700000000, 0.0005817600000000 ] - [ 0.0000218200000000, 0.0000548400000000, 0.0004105100000000 ] - [ -0.0000376300000000, -0.0001289300000000, 0.0006604900000000 ] - [ -0.0016106000000000, -0.0017219300000000, 0.0019821500000000 ] - [ 0.0007557400000000, 0.0011655600000000, -0.0007369200000000 ] - [ -0.0008976700000000, -0.0002039300000000, -0.0002036800000000 ] - [ 0.0023332700000000, 0.0002584100000000, -0.0009270200000000 ] - [ -0.0000239500000000, -0.0000677100000000, 0.0002628600000000 ] - [ 0.0000375800000000, 0.0001701600000000, 0.0005334900000000 ] - [ -0.0002178800000000, -0.0000402700000000, 0.0004681000000000 ] - [ 0.0002007400000000, -0.0000614700000000, 0.0004758500000000 ] - [ -0.0010651700000000, -0.0015331800000000, -0.0017664500000000 ] - [ -0.0001367600000000, 0.0018229100000000, 0.0009171100000000 ] - [ -0.0011412900000000, -0.0002763400000000, 0.0004069800000000 ] - [ 0.0025144300000000, -0.0011357100000000, 0.0017649600000000 ] - [ -0.0000797700000000, -0.0000563400000000, 0.0005235600000000 ] - [ 0.0000921700000000, 0.0000609000000000, 0.0004299800000000 ] - [ -0.0000947900000000, -0.0000437600000000, 0.0003981200000000 ] - [ 0.0000885800000000, 0.0000377500000000, 0.0004082900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0041312400000000, -0.0038624600000000, 0.0007905500000000 ] - [ -0.0184691000000000, -0.0006159600000000, 0.0024845400000000 ] - [ -0.0000098000000000, 0.0010175900000000, -0.0006109600000000 ] - [ -0.0002266300000000, 0.0002990000000000, -0.0009335600000000 ] - [ 0.0000106400000000, 0.0000275900000000, -0.0011316100000000 ] - [ -0.0000013800000000, 0.0000180700000000, -0.0010531000000000 ] - [ 0.0000098700000000, 0.0000250900000000, -0.0011468400000000 ] - [ -0.0000046300000000, 0.0000282000000000, -0.0010618500000000 ] - [ -0.0005218700000000, -0.0002470700000000, -0.0010345800000000 ] - [ 0.0005918000000000, -0.0000274400000000, -0.0011041000000000 ] - [ 0.0000163900000000, -0.0001471900000000, -0.0009703700000000 ] - [ -0.0000358000000000, 0.0005079600000000, -0.0011624400000000 ] - [ -0.0002468500000000, -0.0005501400000000, -0.0031824400000000 ] - [ 0.0002967500000000, -0.0000374800000000, -0.0007174200000000 ] - [ -0.0000499500000000, -0.0000387900000000, -0.0009629000000000 ] - [ 0.0000894200000000, 0.0003256500000000, -0.0004873600000000 ] - [ 0.1907490700000000, 0.1558303400000000, -0.0711908900000000 ] - [ -0.0036169100000000, -0.0005638300000000, 0.0003014400000000 ] - [ 0.0003861200000000, 0.0013871700000000, 0.0000099800000000 ] - [ -0.0010830000000000, -0.0036379700000000, 0.0005522700000000 ] - [ 0.0000843800000000, 0.0002550400000000, 0.0003861100000000 ] - [ -0.0000412900000000, 0.0001650500000000, 0.0004218200000000 ] - [ 0.0000475200000000, 0.0002474700000000, 0.0003611400000000 ] - [ -0.0000392100000000, 0.0001058000000000, 0.0004513700000000 ] - [ 0.0005320300000000, 0.0007126200000000, -0.0003403000000000 ] - [ -0.0003376700000000, -0.0011145700000000, 0.0021150800000000 ] - [ 0.0004596000000000, 0.0004051200000000, 0.0002021300000000 ] - [ -0.0001577200000000, -0.0000651200000000, 0.0002007600000000 ] - [ 0.0001428100000000, 0.0004822800000000, 0.0004108300000000 ] - [ 0.0003291400000000, 0.0003309500000000, -0.0000926300000000 ] - [ 0.0002546300000000, -0.0007682100000000, 0.0010889600000000 ] - [ -0.0000805300000000, -0.0000238300000000, 0.0004345900000000 ] - [ 0.0161137800000000, 0.0095246200000000, 0.0000410900000000 ] - [ -0.0035521300000000, 0.0010660800000000, 0.0003613500000000 ] - [ -0.0008376600000000, 0.0027263500000000, 0.0005710000000000 ] - [ -0.0012705900000000, -0.0060794100000000, -0.0005897500000000 ] - [ 0.0001820400000000, -0.0001036400000000, 0.0004138900000000 ] - [ 0.0001134700000000, -0.0001065200000000, 0.0004027000000000 ] - [ 0.0001827700000000, -0.0001215700000000, 0.0003720900000000 ] - [ 0.0001519400000000, -0.0001892700000000, 0.0003979100000000 ] - [ -0.0334317100000000, -0.0381432000000000, 0.0070879700000000 ] - [ -0.0080520300000000, 0.0021358400000000, -0.0011517800000000 ] - [ -0.0011740800000000, 0.0002857100000000, 0.0001087600000000 ] - [ -0.0002439800000000, -0.0023969100000000, -0.0000990200000000 ] - [ -0.0000912500000000, -0.0000837900000000, 0.0004345300000000 ] - [ -0.0002474300000000, -0.0000691700000000, 0.0003878200000000 ] - [ -0.0001843200000000, -0.0000946200000000, 0.0003863300000000 ] - [ -0.0001606200000000, -0.0001067500000000, 0.0004148200000000 ] - [ -0.0005794500000000, 0.0006941100000000, -0.0026346200000000 ] - [ -0.0019365200000000, -0.0005276000000000, 0.0069639500000000 ] - [ 0.0002414900000000, -0.0002247900000000, -0.0006133500000000 ] - [ -0.0001779800000000, -0.0001786500000000, -0.0001762500000000 ] - [ -0.0001579700000000, 0.0001989200000000, 0.0003449700000000 ] - [ 0.0001442000000000, 0.0000256000000000, -0.0001842000000000 ] - [ -0.0000786800000000, -0.0002010600000000, 0.0003695600000000 ] - [ 0.0000045600000000, -0.0000903400000000, -0.0000298900000000 ] - [ 0.0107772800000000, -0.0100174900000000, 0.0106230400000000 ] - [ -0.0017717500000000, 0.0002048700000000, -0.0013954800000000 ] - [ -0.0001328000000000, 0.0004463100000000, 0.0000342100000000 ] - [ -0.0001082300000000, -0.0015356100000000, -0.0015370300000000 ] - [ 0.0001248100000000, 0.0000596500000000, 0.0001362200000000 ] - [ -0.0001327900000000, 0.0000113100000000, 0.0001429500000000 ] - [ 0.0000059300000000, 0.0000415000000000, -0.0000169600000000 ] - [ 0.0000038300000000, -0.0001219700000000, 0.0002164100000000 ] - [ 0.0001973700000000, -0.0002100500000000, -0.0003981100000000 ] - [ -0.0005653400000000, 0.0008341000000000, 0.0019199100000000 ] - [ 0.0000823000000000, -0.0003399900000000, 0.0001412700000000 ] - [ 0.0001509700000000, -0.0004947600000000, 0.0002983000000000 ] - [ -0.0005590500000000, 0.0004045500000000, 0.0010383200000000 ] - [ 0.0001947900000000, -0.0001754200000000, 0.0000475900000000 ] - [ 0.0000797400000000, -0.0006363100000000, 0.0002521700000000 ] - [ 0.0001504600000000, -0.0004059200000000, 0.0001815000000000 ] - [ -0.0010809600000000, 0.0000684300000000, -0.0004228300000000 ] - [ 0.0009779300000000, 0.0001606900000000, 0.0016860500000000 ] - [ -0.0001006400000000, -0.0001359300000000, 0.0000878000000000 ] - [ -0.0003503900000000, 0.0001238800000000, 0.0003039500000000 ] - [ -0.0007038100000000, 0.0002140000000000, 0.0002791300000000 ] - [ 0.0004195800000000, 0.0004811700000000, 0.0003544300000000 ] - [ -0.0003350900000000, -0.0003582800000000, 0.0004531200000000 ] - [ -0.0001988800000000, 0.0000356100000000, 0.0002739300000000 ] - [ 0.0002623900000000, -0.0004671900000000, 0.0030541600000000 ] - [ -0.0006398000000000, -0.0001404900000000, -0.0068265100000000 ] - [ -0.0004104800000000, -0.0000665700000000, 0.0007111200000000 ] - [ 0.0002769400000000, 0.0004762600000000, 0.0001105500000000 ] - [ 0.0009151100000000, -0.0010805400000000, -0.0007609300000000 ] - [ -0.0007608400000000, -0.0002472100000000, 0.0004445300000000 ] - [ 0.0003156400000000, 0.0011943500000000, -0.0006298800000000 ] - [ 0.0000080500000000, 0.0004487600000000, -0.0000856100000000 ] - [ -0.1558498600000000, -0.1141112900000000, 0.0464402000000000 ] - [ 0.0098591400000000, -0.0004325400000000, 0.0021526800000000 ] - [ 0.0009701000000000, -0.0026330400000000, -0.0003790400000000 ] - [ 0.0004900900000000, 0.0083226700000000, 0.0021436300000000 ] - [ -0.0001299100000000, -0.0000768600000000, -0.0003517000000000 ] - [ 0.0001163600000000, 0.0000015000000000, -0.0003456500000000 ] - [ -0.0000333500000000, -0.0000490700000000, -0.0001758400000000 ] - [ 0.0000256200000000, 0.0001323900000000, -0.0004258800000000 ] - [ 0.0015929400000000, 0.0017184500000000, -0.0014611500000000 ] - [ -0.0007323000000000, -0.0011533600000000, 0.0012702700000000 ] - [ 0.0008901200000000, 0.0001954300000000, 0.0007302900000000 ] - [ -0.0023118400000000, -0.0002399900000000, 0.0014645000000000 ] - [ 0.0000237500000000, 0.0000671000000000, 0.0002734700000000 ] - [ -0.0000360500000000, -0.0001697500000000, 0.0000026700000000 ] - [ 0.0002172700000000, 0.0000388000000000, 0.0000684800000000 ] - [ -0.0001991500000000, 0.0000605900000000, 0.0000610100000000 ] - [ 0.0010586400000000, 0.0015370200000000, 0.0023117900000000 ] - [ 0.0001524100000000, -0.0018092800000000, -0.0003871900000000 ] - [ 0.0011331400000000, 0.0002692700000000, 0.0001309700000000 ] - [ -0.0024871200000000, 0.0011471400000000, -0.0012351300000000 ] - [ 0.0000777600000000, 0.0000558200000000, 0.0000135100000000 ] - [ -0.0000917500000000, -0.0000599000000000, 0.0001064700000000 ] - [ 0.0000933000000000, 0.0000430800000000, 0.0001379300000000 ] - [ -0.0000884800000000, -0.0000367500000000, 0.0001282800000000 ]- atom: 17 displacement: [ -0.0050000000087725, 0.0086602540327796, 0.0000000000000000 ] forces: - [ 0.0024387000000000, 0.0009735100000000, -0.0010630300000000 ] - [ -0.0100859700000000, 0.0025627200000000, 0.0013050100000000 ] - [ -0.0021599900000000, -0.0048648100000000, -0.0029382700000000 ] - [ 0.0004177500000000, -0.0010388100000000, -0.0009985800000000 ] - [ 0.0000048800000000, 0.0000288600000000, -0.0008500500000000 ] - [ 0.0000024900000000, 0.0000312600000000, -0.0008713200000000 ] - [ 0.0000029200000000, 0.0000202300000000, -0.0008096800000000 ] - [ 0.0000057900000000, 0.0000191600000000, -0.0009066100000000 ] - [ -0.0000957600000000, 0.0003927000000000, -0.0008852800000000 ] - [ 0.0001014800000000, 0.0000654900000000, -0.0008772700000000 ] - [ 0.0003081300000000, -0.0002149600000000, -0.0008409000000000 ] - [ -0.0002509100000000, -0.0001455800000000, -0.0008209200000000 ] - [ 0.0003419900000000, 0.0005109500000000, 0.0009551900000000 ] - [ 0.0000645800000000, 0.0000429700000000, -0.0007471400000000 ] - [ 0.0003118900000000, -0.0001992300000000, -0.0011526000000000 ] - [ -0.0002744100000000, -0.0001871200000000, -0.0013528400000000 ] - [ -0.0357363500000000, -0.1991576400000000, 0.0555155600000000 ] - [ -0.0010847800000000, -0.0005996200000000, 0.0005085500000000 ] - [ -0.0007710100000000, 0.0027329200000000, 0.0001604000000000 ] - [ 0.0028472100000000, 0.0027867600000000, -0.0001266300000000 ] - [ 0.0000535600000000, 0.0002071300000000, 0.0001844600000000 ] - [ 0.0000675000000000, 0.0002735400000000, 0.0001627500000000 ] - [ 0.0000408200000000, 0.0002712400000000, 0.0001842900000000 ] - [ 0.0001198100000000, 0.0003020400000000, 0.0001575400000000 ] - [ -0.0002281000000000, -0.0000300800000000, -0.0002049300000000 ] - [ 0.0003469400000000, 0.0001717900000000, 0.0002692000000000 ] - [ 0.0002055000000000, 0.0000045100000000, 0.0008523400000000 ] - [ 0.0002146100000000, 0.0004870000000000, 0.0001131700000000 ] - [ -0.0002306500000000, -0.0004830600000000, 0.0006509000000000 ] - [ 0.0002063900000000, -0.0001470600000000, 0.0004344200000000 ] - [ 0.0003480100000000, 0.0008670400000000, -0.0004582300000000 ] - [ 0.0002140300000000, 0.0005754000000000, 0.0001019200000000 ] - [ 0.0190413100000000, 0.0446540000000000, -0.0054758500000000 ] - [ -0.0007080200000000, 0.0005166200000000, 0.0004151500000000 ] - [ -0.0038387200000000, 0.0044743300000000, 0.0014098800000000 ] - [ 0.0019755300000000, 0.0010935900000000, 0.0003222000000000 ] - [ 0.0002032000000000, -0.0002739900000000, 0.0001423000000000 ] - [ 0.0001995200000000, -0.0002062200000000, 0.0001644500000000 ] - [ 0.0001509300000000, -0.0001812400000000, 0.0001754300000000 ] - [ 0.0002061700000000, -0.0002007200000000, 0.0001716500000000 ] - [ -0.0033057300000000, -0.0201606800000000, 0.0007873200000000 ] - [ -0.0034696100000000, -0.0002712300000000, -0.0000872500000000 ] - [ -0.0030810900000000, 0.0025927400000000, -0.0000010800000000 ] - [ 0.0027590800000000, 0.0028229200000000, 0.0008882000000000 ] - [ -0.0002497800000000, -0.0000966400000000, 0.0001680300000000 ] - [ -0.0002847700000000, -0.0000799100000000, 0.0001638100000000 ] - [ -0.0003146300000000, -0.0000535800000000, 0.0001575300000000 ] - [ -0.0001968100000000, -0.0000657900000000, 0.0002013700000000 ] - [ -0.0006864900000000, -0.0003925200000000, -0.0010416800000000 ] - [ 0.0006157100000000, -0.0010793800000000, -0.0001157700000000 ] - [ 0.0003735900000000, 0.0007503800000000, 0.0019932600000000 ] - [ -0.0002536500000000, 0.0007373500000000, -0.0004483700000000 ] - [ 0.0000253300000000, -0.0003221500000000, -0.0004000200000000 ] - [ 0.0000383200000000, -0.0001043000000000, -0.0003206700000000 ] - [ 0.0000866100000000, 0.0001927600000000, -0.0006422000000000 ] - [ -0.0001235900000000, 0.0001805700000000, -0.0001493800000000 ] - [ 0.0133595100000000, -0.0049492500000000, -0.0086390900000000 ] - [ -0.0005668800000000, -0.0001342300000000, -0.0004621700000000 ] - [ -0.0009684900000000, 0.0013480500000000, 0.0004097400000000 ] - [ 0.0010711400000000, 0.0008524300000000, 0.0004246100000000 ] - [ 0.0000189600000000, -0.0000851100000000, -0.0003692000000000 ] - [ -0.0000182700000000, -0.0000059300000000, -0.0004166900000000 ] - [ -0.0000672300000000, 0.0000498900000000, -0.0003651600000000 ] - [ 0.0000694000000000, 0.0000375200000000, -0.0003511500000000 ] - [ 0.0001742300000000, -0.0006788000000000, -0.0000376100000000 ] - [ 0.0002994100000000, -0.0007643300000000, 0.0000892500000000 ] - [ -0.0002817200000000, 0.0002803800000000, 0.0008660200000000 ] - [ -0.0000444900000000, 0.0004532700000000, -0.0000842500000000 ] - [ 0.0006748800000000, -0.0009850500000000, -0.0003770100000000 ] - [ 0.0001437700000000, -0.0006622400000000, -0.0000454800000000 ] - [ -0.0000242500000000, 0.0001358000000000, 0.0002109900000000 ] - [ -0.0001206800000000, 0.0004993300000000, 0.0007814500000000 ] - [ -0.0007288900000000, -0.0000338500000000, -0.0001266900000000 ] - [ 0.0003232200000000, -0.0002376200000000, -0.0000383400000000 ] - [ 0.0003588900000000, 0.0001286600000000, 0.0008284700000000 ] - [ -0.0007457000000000, 0.0002956000000000, 0.0001916000000000 ] - [ -0.0002445500000000, -0.0002258400000000, 0.0001983600000000 ] - [ -0.0002370400000000, -0.0005620000000000, 0.0002901500000000 ] - [ 0.0000158000000000, 0.0003996300000000, 0.0001196500000000 ] - [ -0.0005947900000000, 0.0003848900000000, 0.0001283700000000 ] - [ 0.0005319900000000, 0.0007070700000000, 0.0014706300000000 ] - [ -0.0009687600000000, 0.0003384700000000, 0.0004266700000000 ] - [ -0.0002136900000000, -0.0002827900000000, -0.0024322900000000 ] - [ 0.0006908000000000, -0.0010139000000000, 0.0005668400000000 ] - [ -0.0001170800000000, 0.0016472300000000, 0.0003146800000000 ] - [ -0.0001995200000000, 0.0007411900000000, 0.0002276100000000 ] - [ -0.0004540800000000, -0.0011605800000000, 0.0008665900000000 ] - [ 0.0006260500000000, -0.0010684100000000, 0.0000375900000000 ] - [ 0.0184942100000000, 0.1749687700000000, -0.0420521600000000 ] - [ 0.0031181300000000, 0.0002874000000000, 0.0005884900000000 ] - [ 0.0043366900000000, -0.0067253300000000, -0.0008011700000000 ] - [ -0.0053439300000000, -0.0041876500000000, -0.0007197300000000 ] - [ -0.0000111800000000, 0.0001090200000000, 0.0003653900000000 ] - [ 0.0000153100000000, -0.0000101600000000, 0.0004025300000000 ] - [ 0.0000807000000000, -0.0000362100000000, 0.0003499300000000 ] - [ -0.0001062600000000, -0.0000515600000000, 0.0003325400000000 ] - [ -0.0010582200000000, -0.0005284200000000, 0.0003711000000000 ] - [ 0.0017577200000000, -0.0007358600000000, 0.0021012500000000 ] - [ -0.0001539500000000, 0.0000207000000000, 0.0001254200000000 ] - [ -0.0001399800000000, 0.0004071700000000, -0.0014643200000000 ] - [ -0.0000737100000000, 0.0000659400000000, 0.0003396300000000 ] - [ 0.0000828800000000, 0.0000344600000000, 0.0002752500000000 ] - [ 0.0000152500000000, -0.0000967800000000, 0.0003383300000000 ] - [ -0.0000194000000000, -0.0000021000000000, 0.0005297500000000 ] - [ -0.0005689100000000, 0.0001290600000000, 0.0000085900000000 ] - [ 0.0016943200000000, -0.0005982700000000, -0.0018657500000000 ] - [ -0.0000315700000000, -0.0001999400000000, 0.0002529800000000 ] - [ -0.0007564600000000, 0.0009167200000000, 0.0002500800000000 ] - [ -0.0000862200000000, -0.0000226200000000, 0.0004095400000000 ] - [ 0.0000890100000000, 0.0000006400000000, 0.0004291800000000 ] - [ -0.0000143800000000, -0.0000393000000000, 0.0003554000000000 ] - [ 0.0000085700000000, 0.0000587100000000, 0.0002439300000000 ]- atom: 17 displacement: [ 0.0050000000087725, -0.0086602540327796, 0.0000000000000000 ] forces: - [ -0.0024282600000000, -0.0008815600000000, -0.0008356600000000 ] - [ 0.0101098700000000, -0.0023527300000000, -0.0032284700000000 ] - [ 0.0021792000000000, 0.0049164800000000, 0.0010511900000000 ] - [ -0.0004142500000000, 0.0010802200000000, -0.0008929400000000 ] - [ 0.0000029800000000, 0.0000213200000000, -0.0010399600000000 ] - [ 0.0000055300000000, 0.0000190700000000, -0.0010191800000000 ] - [ 0.0000050100000000, 0.0000299400000000, -0.0010800500000000 ] - [ 0.0000021900000000, 0.0000310200000000, -0.0009844200000000 ] - [ 0.0001364000000000, -0.0003612100000000, -0.0010064900000000 ] - [ -0.0000620600000000, -0.0000344200000000, -0.0010132700000000 ] - [ -0.0002684800000000, 0.0002472300000000, -0.0010479500000000 ] - [ 0.0002897600000000, 0.0001778900000000, -0.0010686700000000 ] - [ -0.0003011000000000, -0.0004700600000000, -0.0028146200000000 ] - [ -0.0000257800000000, -0.0000113500000000, -0.0011432500000000 ] - [ -0.0002696700000000, 0.0002304800000000, -0.0007456300000000 ] - [ 0.0003112500000000, 0.0002168800000000, -0.0005419600000000 ] - [ 0.0390948400000000, 0.2028836400000000, -0.0564346500000000 ] - [ 0.0011910300000000, 0.0010677800000000, 0.0000062000000000 ] - [ 0.0008772300000000, -0.0022459800000000, 0.0003538800000000 ] - [ -0.0027456900000000, -0.0022931200000000, 0.0006376300000000 ] - [ 0.0000469700000000, 0.0002705700000000, 0.0003260800000000 ] - [ 0.0000322500000000, 0.0002029800000000, 0.0003488500000000 ] - [ 0.0000587600000000, 0.0002062400000000, 0.0003268300000000 ] - [ -0.0000199300000000, 0.0001746700000000, 0.0003531500000000 ] - [ 0.0005910400000000, 0.0003543200000000, 0.0007151800000000 ] - [ 0.0000154400000000, 0.0001487700000000, 0.0002449400000000 ] - [ 0.0001552000000000, 0.0003189000000000, -0.0003388000000000 ] - [ 0.0001529100000000, -0.0001523500000000, 0.0003965400000000 ] - [ 0.0005872200000000, 0.0007935100000000, -0.0001326700000000 ] - [ 0.0001565300000000, 0.0004692800000000, 0.0000788200000000 ] - [ 0.0000153200000000, -0.0005272600000000, 0.0009594000000000 ] - [ 0.0001517400000000, -0.0002458300000000, 0.0004082100000000 ] - [ -0.0190338300000000, -0.0463130600000000, 0.0060139400000000 ] - [ 0.0010765700000000, -0.0008820400000000, 0.0000816300000000 ] - [ 0.0041599900000000, -0.0048129700000000, -0.0009082400000000 ] - [ -0.0016018000000000, -0.0014540500000000, 0.0001770900000000 ] - [ 0.0001532800000000, -0.0000955000000000, 0.0003519100000000 ] - [ 0.0001586300000000, -0.0001637200000000, 0.0003299000000000 ] - [ 0.0002073300000000, -0.0001911400000000, 0.0003177900000000 ] - [ 0.0001509400000000, -0.0001689300000000, 0.0003221800000000 ] - [ 0.0029964500000000, 0.0201632300000000, -0.0003414500000000 ] - [ 0.0030232000000000, 0.0001115300000000, 0.0006024700000000 ] - [ 0.0026062900000000, -0.0027511700000000, 0.0005132800000000 ] - [ -0.0032143800000000, -0.0029650900000000, -0.0003758200000000 ] - [ -0.0002092400000000, -0.0000624700000000, 0.0003441100000000 ] - [ -0.0001764300000000, -0.0000783000000000, 0.0003475900000000 ] - [ -0.0001425700000000, -0.0001048900000000, 0.0003555200000000 ] - [ -0.0002606500000000, -0.0000931200000000, 0.0003112100000000 ] - [ 0.0006851700000000, 0.0003831500000000, 0.0006547500000000 ] - [ -0.0006199300000000, 0.0010751200000000, -0.0002676700000000 ] - [ -0.0003767300000000, -0.0007481400000000, -0.0024047700000000 ] - [ 0.0002533700000000, -0.0007314000000000, 0.0000487900000000 ] - [ -0.0000253500000000, 0.0003189700000000, 0.0000062500000000 ] - [ -0.0000398900000000, 0.0001037000000000, -0.0000746500000000 ] - [ -0.0000865300000000, -0.0001889300000000, 0.0002461600000000 ] - [ 0.0001226200000000, -0.0001776000000000, -0.0002412300000000 ] - [ -0.0134082900000000, 0.0051623100000000, 0.0082268200000000 ] - [ 0.0005712900000000, 0.0001323100000000, 0.0000711900000000 ] - [ 0.0009675400000000, -0.0013433700000000, -0.0007862400000000 ] - [ -0.0010657900000000, -0.0008479200000000, -0.0008123200000000 ] - [ -0.0000183800000000, 0.0000842000000000, -0.0000258300000000 ] - [ 0.0000192800000000, 0.0000061100000000, 0.0000214300000000 ] - [ 0.0000676300000000, -0.0000503000000000, -0.0000319400000000 ] - [ -0.0000682700000000, -0.0000383700000000, -0.0000449400000000 ] - [ -0.0000841000000000, 0.0002035000000000, 0.0005552500000000 ] - [ -0.0002074800000000, 0.0002899600000000, 0.0004244900000000 ] - [ 0.0003805800000000, -0.0007663600000000, -0.0003591000000000 ] - [ 0.0001391100000000, -0.0009314800000000, 0.0005927700000000 ] - [ -0.0005741300000000, 0.0004973200000000, 0.0008811600000000 ] - [ -0.0000535300000000, 0.0001855600000000, 0.0005580000000000 ] - [ 0.0001139400000000, -0.0006069600000000, 0.0003046900000000 ] - [ 0.0002150100000000, -0.0009725500000000, -0.0002647500000000 ] - [ 0.0002283600000000, 0.0001560500000000, 0.0006226500000000 ] - [ -0.0008219900000000, 0.0003593400000000, 0.0005325200000000 ] - [ -0.0008666200000000, -0.0000011800000000, -0.0003369500000000 ] - [ 0.0002523100000000, -0.0001696500000000, 0.0003055600000000 ] - [ -0.0002510500000000, 0.0003468400000000, 0.0002965800000000 ] - [ -0.0002673600000000, 0.0006787100000000, 0.0002010000000000 ] - [ -0.0005151500000000, -0.0002697700000000, 0.0003731900000000 ] - [ 0.0000977600000000, -0.0002566900000000, 0.0003691400000000 ] - [ -0.0005205100000000, -0.0007088200000000, -0.0012482800000000 ] - [ 0.0009768600000000, -0.0003443400000000, -0.0002051800000000 ] - [ 0.0002261600000000, 0.0002765600000000, 0.0026766400000000 ] - [ -0.0006845600000000, 0.0009980800000000, -0.0003313900000000 ] - [ 0.0001227200000000, -0.0016306600000000, -0.0000815200000000 ] - [ 0.0002170500000000, -0.0007432800000000, 0.0000069900000000 ] - [ 0.0004604900000000, 0.0011340000000000, -0.0006316500000000 ] - [ -0.0006169500000000, 0.0010508800000000, 0.0001900500000000 ] - [ -0.0214785400000000, -0.1776462900000000, 0.0438128900000000 ] - [ -0.0031368900000000, -0.0002766200000000, -0.0003610700000000 ] - [ -0.0043470900000000, 0.0067112500000000, 0.0010109400000000 ] - [ 0.0053197800000000, 0.0041676500000000, 0.0009413100000000 ] - [ 0.0000001000000000, -0.0001035700000000, -0.0001332000000000 ] - [ -0.0000243500000000, 0.0000146900000000, -0.0001704200000000 ] - [ -0.0000918700000000, 0.0000423800000000, -0.0001166900000000 ] - [ 0.0000942100000000, 0.0000562300000000, -0.0001005700000000 ] - [ 0.0010455800000000, 0.0005115900000000, 0.0001746900000000 ] - [ -0.0017525200000000, 0.0007238500000000, -0.0015759800000000 ] - [ 0.0001556800000000, -0.0000162800000000, 0.0004050900000000 ] - [ 0.0001180100000000, -0.0003459000000000, 0.0020632800000000 ] - [ 0.0000744000000000, -0.0000670100000000, 0.0001963600000000 ] - [ -0.0000820700000000, -0.0000353400000000, 0.0002609900000000 ] - [ -0.0000146500000000, 0.0000967700000000, 0.0001978800000000 ] - [ 0.0000204600000000, 0.0000023000000000, 0.0000073900000000 ] - [ 0.0005650600000000, -0.0001405500000000, 0.0005126700000000 ] - [ -0.0016992500000000, 0.0005918900000000, 0.0024073100000000 ] - [ 0.0000314600000000, 0.0002048100000000, 0.0002839600000000 ] - [ 0.0007299200000000, -0.0008349300000000, 0.0001768400000000 ] - [ 0.0000846200000000, 0.0000225600000000, 0.0001276700000000 ] - [ -0.0000885300000000, -0.0000002800000000, 0.0001074200000000 ] - [ 0.0000136700000000, 0.0000394800000000, 0.0001807000000000 ] - [ -0.0000090600000000, -0.0000572100000000, 0.0002915100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008806400000000, -0.0002445400000000, 0.0002205900000000 ] - [ -0.0038398800000000, 0.0000528000000000, 0.0035676200000000 ] - [ -0.0001021900000000, 0.0003543400000000, -0.0004495400000000 ] - [ -0.0000078100000000, 0.0002851800000000, -0.0002462300000000 ] - [ 0.0000095300000000, 0.0000301600000000, -0.0015983100000000 ] - [ 0.0000028500000000, 0.0000202400000000, -0.0016209700000000 ] - [ 0.0000050600000000, 0.0000237800000000, -0.0015891700000000 ] - [ -0.0000036400000000, 0.0000259100000000, -0.0014546600000000 ] - [ -0.0002502900000000, -0.0004150600000000, -0.0018822500000000 ] - [ 0.0003387900000000, -0.0001321400000000, -0.0014876100000000 ] - [ -0.0001086400000000, 0.0001290300000000, -0.0014235700000000 ] - [ 0.0000683200000000, 0.0004535500000000, -0.0015115600000000 ] - [ -0.0004016800000000, -0.0006128800000000, -0.0061348200000000 ] - [ -0.0000200700000000, 0.0000857900000000, -0.0005721000000000 ] - [ 0.0000509200000000, -0.0000844200000000, -0.0006054600000000 ] - [ 0.0000231400000000, -0.0000420000000000, -0.0006007700000000 ] - [ 0.0714053900000000, 0.1064544400000000, -0.1184674100000000 ] - [ 0.0000092000000000, 0.0004988900000000, -0.0005678100000000 ] - [ 0.0002934400000000, 0.0002707200000000, -0.0006727600000000 ] - [ -0.0002362600000000, -0.0003609100000000, -0.0005468000000000 ] - [ -0.0000811300000000, 0.0000809300000000, 0.0009024500000000 ] - [ -0.0001169700000000, 0.0000335900000000, 0.0008687900000000 ] - [ -0.0000562100000000, 0.0000943900000000, 0.0008015000000000 ] - [ -0.0001470100000000, 0.0000106300000000, 0.0008743300000000 ] - [ 0.0005726700000000, 0.0002108000000000, 0.0007151100000000 ] - [ -0.0005240100000000, -0.0012109300000000, 0.0020479600000000 ] - [ 0.0003563600000000, 0.0006637900000000, 0.0004013000000000 ] - [ 0.0000308600000000, -0.0001255500000000, 0.0004501900000000 ] - [ -0.0002824800000000, 0.0005806000000000, 0.0007170200000000 ] - [ 0.0007778400000000, 0.0005731500000000, 0.0003955800000000 ] - [ 0.0001940300000000, -0.0019890700000000, 0.0020565000000000 ] - [ 0.0000382300000000, 0.0001417400000000, 0.0004496900000000 ] - [ 0.0007924700000000, 0.0074740300000000, -0.0163766500000000 ] - [ -0.0000758700000000, -0.0002032500000000, -0.0004968200000000 ] - [ 0.0008067100000000, -0.0009628500000000, -0.0013778600000000 ] - [ -0.0001617700000000, -0.0016068700000000, -0.0014143300000000 ] - [ 0.0000891600000000, 0.0000725400000000, 0.0008935300000000 ] - [ 0.0000795800000000, 0.0000218800000000, 0.0008261900000000 ] - [ 0.0001235100000000, 0.0000294100000000, 0.0008310100000000 ] - [ 0.0000859700000000, 0.0000214800000000, 0.0008620900000000 ] - [ 0.0053946000000000, 0.0034151600000000, -0.0163783400000000 ] - [ -0.0011478100000000, 0.0003630000000000, -0.0014096600000000 ] - [ -0.0002936700000000, -0.0002335900000000, -0.0004901800000000 ] - [ -0.0010627200000000, -0.0009261700000000, -0.0013681000000000 ] - [ 0.0000424800000000, -0.0001150600000000, 0.0009023100000000 ] - [ -0.0000037100000000, -0.0001226400000000, 0.0008706900000000 ] - [ 0.0000099200000000, -0.0001208400000000, 0.0008358100000000 ] - [ -0.0000320400000000, -0.0001102200000000, 0.0008401000000000 ] - [ 0.0007520400000000, 0.0001929900000000, 0.0001343500000000 ] - [ -0.0035214000000000, -0.0006937800000000, 0.0059217700000000 ] - [ 0.0000800400000000, 0.0001061900000000, -0.0006882600000000 ] - [ -0.0000428800000000, -0.0004983300000000, -0.0002685600000000 ] - [ -0.0003091600000000, 0.0003484100000000, 0.0012701300000000 ] - [ 0.0004644400000000, 0.0000534900000000, 0.0012476800000000 ] - [ -0.0002049300000000, -0.0004581700000000, 0.0012589400000000 ] - [ -0.0000332700000000, 0.0000461400000000, 0.0006177300000000 ] - [ -0.0232166900000000, -0.0374172800000000, 0.0271972000000000 ] - [ -0.0001780200000000, 0.0001003500000000, -0.0021552500000000 ] - [ -0.0001170100000000, -0.0001248800000000, -0.0022667200000000 ] - [ 0.0000950300000000, -0.0000869800000000, -0.0025527900000000 ] - [ 0.0000586000000000, 0.0000798200000000, 0.0011954700000000 ] - [ -0.0000612900000000, 0.0000261100000000, 0.0011037600000000 ] - [ 0.0000294000000000, -0.0000133000000000, 0.0009599900000000 ] - [ -0.0000235900000000, -0.0000986900000000, 0.0011068300000000 ] - [ 0.0002543400000000, -0.0000119400000000, 0.0006380000000000 ] - [ -0.0007384100000000, 0.0009390800000000, 0.0018115500000000 ] - [ 0.0000527100000000, -0.0001905400000000, 0.0002985000000000 ] - [ 0.0001209200000000, -0.0008848100000000, 0.0006380100000000 ] - [ -0.0016253800000000, 0.0009213300000000, 0.0018160000000000 ] - [ 0.0007023000000000, -0.0002729900000000, 0.0006361600000000 ] - [ 0.0001625100000000, -0.0010132500000000, 0.0002954700000000 ] - [ 0.0000042000000000, 0.0001780200000000, 0.0006388900000000 ] - [ 0.0000824500000000, 0.0001069300000000, 0.0006430900000000 ] - [ -0.0001841000000000, 0.0001503200000000, 0.0018505000000000 ] - [ -0.0001727700000000, 0.0000528700000000, 0.0002859900000000 ] - [ -0.0001006200000000, 0.0000088800000000, 0.0004582800000000 ] - [ -0.0009929500000000, 0.0003050100000000, 0.0002817900000000 ] - [ 0.0014818700000000, 0.0007303000000000, 0.0018567000000000 ] - [ -0.0005449000000000, -0.0005426900000000, 0.0006417500000000 ] - [ -0.0001356600000000, 0.0000615800000000, 0.0004551300000000 ] - [ -0.0006723000000000, -0.0002826300000000, -0.0008445900000000 ] - [ 0.0007978100000000, -0.0001637100000000, -0.0062886600000000 ] - [ -0.0002951000000000, -0.0005178300000000, 0.0005208300000000 ] - [ -0.0002144100000000, 0.0008875900000000, -0.0001128500000000 ] - [ 0.0018540000000000, -0.0017800500000000, -0.0017427800000000 ] - [ -0.0026091200000000, -0.0004460800000000, -0.0019465800000000 ] - [ 0.0008604800000000, 0.0027212300000000, -0.0018567100000000 ] - [ 0.0001630300000000, -0.0002874600000000, -0.0009317000000000 ] - [ -0.0460061500000000, -0.0766306900000000, 0.1156429300000000 ] - [ 0.0008390100000000, -0.0003531500000000, 0.0028607000000000 ] - [ -0.0002847200000000, 0.0006802000000000, 0.0031128300000000 ] - [ 0.0008351600000000, 0.0016798300000000, 0.0039177000000000 ] - [ -0.0000412500000000, -0.0000438700000000, -0.0018107800000000 ] - [ 0.0000024500000000, 0.0000369700000000, -0.0016753700000000 ] - [ -0.0000546300000000, -0.0000378000000000, -0.0015188200000000 ] - [ 0.0000726100000000, 0.0000537600000000, -0.0016835500000000 ] - [ 0.0019084700000000, 0.0009775600000000, 0.0010294600000000 ] - [ -0.0017556900000000, 0.0012551300000000, 0.0009376000000000 ] - [ -0.0000275200000000, -0.0000183100000000, 0.0010515200000000 ] - [ -0.0003598900000000, -0.0013044300000000, 0.0028050400000000 ] - [ 0.0000107900000000, -0.0000345100000000, -0.0003010900000000 ] - [ -0.0000234600000000, -0.0001564200000000, -0.0004323800000000 ] - [ 0.0001223000000000, 0.0000879000000000, -0.0004272400000000 ] - [ -0.0001067800000000, 0.0001015400000000, -0.0005618400000000 ] - [ -0.0001167500000000, -0.0001971500000000, 0.0008404600000000 ] - [ 0.0007024100000000, -0.0015554700000000, 0.0003400100000000 ] - [ 0.0004135700000000, 0.0003122000000000, 0.0007840300000000 ] - [ 0.0000885100000000, 0.0000606400000000, 0.0020839700000000 ] - [ 0.0001437900000000, 0.0000914100000000, -0.0004451000000000 ] - [ -0.0001585300000000, 0.0000666300000000, -0.0004416300000000 ] - [ 0.0000007000000000, 0.0000050900000000, -0.0003465300000000 ] - [ 0.0000088500000000, -0.0001612900000000, -0.0004736200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0008789500000000, 0.0003229600000000, -0.0021337500000000 ] - [ 0.0038628100000000, 0.0000275100000000, -0.0054190700000000 ] - [ 0.0000966400000000, -0.0003437100000000, -0.0014632100000000 ] - [ 0.0000168700000000, -0.0002411300000000, -0.0016511500000000 ] - [ -0.0000020200000000, 0.0000194700000000, -0.0002913400000000 ] - [ 0.0000047400000000, 0.0000299600000000, -0.0002684500000000 ] - [ 0.0000024400000000, 0.0000263900000000, -0.0003006400000000 ] - [ 0.0000114600000000, 0.0000241400000000, -0.0004341400000000 ] - [ 0.0002920600000000, 0.0004513000000000, -0.0000051800000000 ] - [ -0.0003022900000000, 0.0001650300000000, -0.0004042700000000 ] - [ 0.0001503300000000, -0.0000980200000000, -0.0004688400000000 ] - [ -0.0000305000000000, -0.0004262800000000, -0.0003791400000000 ] - [ 0.0004370100000000, 0.0006391400000000, 0.0042308700000000 ] - [ 0.0000592500000000, -0.0000535300000000, -0.0013134900000000 ] - [ -0.0000111800000000, 0.0001152600000000, -0.0012815400000000 ] - [ 0.0000160200000000, 0.0000734900000000, -0.0012862500000000 ] - [ -0.0701934900000000, -0.1045574900000000, 0.1187223900000000 ] - [ 0.0000957200000000, -0.0000311200000000, 0.0010809500000000 ] - [ -0.0002003100000000, 0.0002097900000000, 0.0011843600000000 ] - [ 0.0003572700000000, 0.0008655700000000, 0.0010517000000000 ] - [ 0.0001816500000000, 0.0003970100000000, -0.0003938700000000 ] - [ 0.0002160100000000, 0.0004416200000000, -0.0003576500000000 ] - [ 0.0001554200000000, 0.0003822500000000, -0.0002907600000000 ] - [ 0.0002458900000000, 0.0004647300000000, -0.0003638700000000 ] - [ -0.0002121600000000, 0.0001153800000000, -0.0002059100000000 ] - [ 0.0008919900000000, 0.0015440100000000, -0.0015482300000000 ] - [ -0.0000002400000000, -0.0003520300000000, 0.0001202900000000 ] - [ 0.0003361400000000, 0.0004598300000000, 0.0000609300000000 ] - [ 0.0006397200000000, -0.0002595900000000, -0.0002051100000000 ] - [ -0.0004119500000000, -0.0002472100000000, 0.0001135800000000 ] - [ 0.0001721000000000, 0.0023073100000000, -0.0015410100000000 ] - [ 0.0003235300000000, 0.0001834500000000, 0.0000594500000000 ] - [ -0.0003366100000000, -0.0076075900000000, 0.0168231400000000 ] - [ 0.0004383100000000, -0.0001592600000000, 0.0009909300000000 ] - [ -0.0004567500000000, 0.0005932900000000, 0.0018779000000000 ] - [ 0.0005276100000000, 0.0012500900000000, 0.0019181600000000 ] - [ 0.0002658900000000, -0.0004412800000000, -0.0003994100000000 ] - [ 0.0002773600000000, -0.0003916200000000, -0.0003324500000000 ] - [ 0.0002338300000000, -0.0004010700000000, -0.0003380800000000 ] - [ 0.0002692700000000, -0.0003892800000000, -0.0003684700000000 ] - [ -0.0057319400000000, -0.0034299200000000, 0.0168218900000000 ] - [ 0.0006784900000000, -0.0005235100000000, 0.0019232800000000 ] - [ -0.0001798500000000, 0.0000864900000000, 0.0009980500000000 ] - [ 0.0006151500000000, 0.0007823600000000, 0.0018884700000000 ] - [ -0.0004996600000000, -0.0000439800000000, -0.0003900300000000 ] - [ -0.0004553500000000, -0.0000356600000000, -0.0003594700000000 ] - [ -0.0004654100000000, -0.0000371700000000, -0.0003222800000000 ] - [ -0.0004239300000000, -0.0000483800000000, -0.0003280600000000 ] - [ -0.0007607200000000, -0.0001996000000000, -0.0005136300000000 ] - [ 0.0035726700000000, 0.0007061700000000, -0.0063588100000000 ] - [ -0.0000806800000000, -0.0001001600000000, 0.0003147700000000 ] - [ 0.0000402700000000, 0.0005062000000000, -0.0001211100000000 ] - [ 0.0003066200000000, -0.0003463600000000, -0.0016585700000000 ] - [ -0.0004637900000000, -0.0000541300000000, -0.0016410700000000 ] - [ 0.0002026300000000, 0.0004565700000000, -0.0016490300000000 ] - [ 0.0000313700000000, -0.0000448800000000, -0.0010113900000000 ] - [ 0.0227086900000000, 0.0365633400000000, -0.0267276500000000 ] - [ 0.0001806800000000, -0.0001015500000000, 0.0017585300000000 ] - [ 0.0001151400000000, 0.0001266800000000, 0.0018701600000000 ] - [ -0.0000895300000000, 0.0000904400000000, 0.0021562000000000 ] - [ -0.0000588700000000, -0.0000819500000000, -0.0015876900000000 ] - [ 0.0000625000000000, -0.0000268800000000, -0.0014967100000000 ] - [ -0.0000297200000000, 0.0000133300000000, -0.0013532900000000 ] - [ 0.0000243700000000, 0.0000986400000000, -0.0014996100000000 ] - [ -0.0001700800000000, -0.0004605300000000, -0.0001205700000000 ] - [ 0.0008342600000000, -0.0014205500000000, -0.0013050100000000 ] - [ 0.0000428300000000, -0.0002915400000000, 0.0002183100000000 ] - [ -0.0000289100000000, 0.0004110700000000, -0.0001277400000000 ] - [ 0.0017115800000000, -0.0013941900000000, -0.0013018500000000 ] - [ -0.0006093700000000, -0.0002023800000000, -0.0001243400000000 ] - [ -0.0000697800000000, 0.0005331900000000, 0.0002143500000000 ] - [ 0.0000889400000000, -0.0006548400000000, -0.0001278200000000 ] - [ -0.0005815500000000, 0.0000151200000000, -0.0001465200000000 ] - [ -0.0003107300000000, -0.0000278000000000, -0.0013663700000000 ] - [ -0.0003280300000000, 0.0000745100000000, 0.0002155300000000 ] - [ -0.0003912300000000, 0.0001166400000000, 0.0000422300000000 ] - [ 0.0004947200000000, -0.0001799600000000, 0.0002102200000000 ] - [ -0.0019760000000000, -0.0006058700000000, -0.0013613900000000 ] - [ 0.0000452300000000, 0.0006646700000000, -0.0001484400000000 ] - [ -0.0003610100000000, 0.0000639400000000, 0.0000379100000000 ] - [ 0.0006896000000000, 0.0002771100000000, 0.0010645800000000 ] - [ -0.0007996600000000, 0.0001595100000000, 0.0065465400000000 ] - [ 0.0003094300000000, 0.0005196100000000, -0.0003192900000000 ] - [ 0.0002232900000000, -0.0009070000000000, 0.0003374000000000 ] - [ -0.0018380800000000, 0.0017689500000000, 0.0019729600000000 ] - [ 0.0026117800000000, 0.0004392100000000, 0.0021782200000000 ] - [ -0.0008496600000000, -0.0027184100000000, 0.0020853900000000 ] - [ -0.0001517500000000, 0.0002775300000000, 0.0011641300000000 ] - [ 0.0452143900000000, 0.0754513700000000, -0.1158703800000000 ] - [ -0.0008537400000000, 0.0003613800000000, -0.0026190900000000 ] - [ 0.0002931400000000, -0.0006866800000000, -0.0028715300000000 ] - [ -0.0008755500000000, -0.0017108600000000, -0.0036872100000000 ] - [ 0.0000295900000000, 0.0000488500000000, 0.0020411300000000 ] - [ -0.0000125100000000, -0.0000318700000000, 0.0019059200000000 ] - [ 0.0000424800000000, 0.0000431300000000, 0.0017477900000000 ] - [ -0.0000843500000000, -0.0000495200000000, 0.0019129300000000 ] - [ -0.0019077000000000, -0.0009822900000000, -0.0004747500000000 ] - [ 0.0017579900000000, -0.0012536600000000, -0.0003863200000000 ] - [ 0.0000264700000000, 0.0000180700000000, -0.0005130700000000 ] - [ 0.0003266400000000, 0.0013799200000000, -0.0021806000000000 ] - [ -0.0000104500000000, 0.0000343200000000, 0.0008349200000000 ] - [ 0.0000243400000000, 0.0001571500000000, 0.0009673400000000 ] - [ -0.0001232900000000, -0.0000893400000000, 0.0009618300000000 ] - [ 0.0001083300000000, -0.0001028700000000, 0.0010989800000000 ] - [ 0.0001085500000000, 0.0001924100000000, -0.0003263400000000 ] - [ -0.0007015200000000, 0.0015693500000000, 0.0001804900000000 ] - [ -0.0004189100000000, -0.0003151300000000, -0.0002556500000000 ] - [ -0.0001285800000000, 0.0000440300000000, -0.0016558300000000 ] - [ -0.0001439800000000, -0.0000908400000000, 0.0009803800000000 ] - [ 0.0001564600000000, -0.0000659600000000, 0.0009769800000000 ] - [ -0.0000017900000000, -0.0000048200000000, 0.0008823900000000 ] - [ -0.0000097400000000, 0.0001610400000000, 0.0010089400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020048000000000, -0.0000221100000000, -0.0010075900000000 ] - [ -0.0009142100000000, 0.0000859500000000, -0.0008730700000000 ] - [ 0.0000135900000000, 0.0005133100000000, -0.0008031900000000 ] - [ -0.0000793400000000, -0.0005040100000000, -0.0011560300000000 ] - [ 0.0002525000000000, 0.0000363400000000, -0.0009488200000000 ] - [ -0.0002042300000000, 0.0000674600000000, -0.0009749400000000 ] - [ 0.0000301900000000, 0.0001112700000000, -0.0009251400000000 ] - [ -0.0000485200000000, -0.0001143600000000, -0.0009422500000000 ] - [ -0.0018123100000000, 0.0005607800000000, -0.0001084300000000 ] - [ -0.0019000100000000, -0.0030446000000000, -0.0018302100000000 ] - [ 0.0012506500000000, -0.0012799300000000, -0.0008927900000000 ] - [ -0.0003164000000000, 0.0002569300000000, -0.0009435000000000 ] - [ 0.0000230600000000, 0.0000166700000000, -0.0011714400000000 ] - [ 0.0000279800000000, 0.0000160300000000, -0.0006818400000000 ] - [ 0.0000259700000000, 0.0000207200000000, -0.0009906300000000 ] - [ 0.0000102100000000, 0.0000238200000000, -0.0009470300000000 ] - [ 0.0006336700000000, -0.0002192700000000, 0.0010156100000000 ] - [ 0.0019881300000000, 0.0020702000000000, -0.0032794400000000 ] - [ -0.0001874700000000, 0.0005381000000000, 0.0003357800000000 ] - [ 0.0002274400000000, 0.0000497200000000, 0.0002140900000000 ] - [ 0.0002085100000000, 0.0003588700000000, -0.0000486500000000 ] - [ -0.0000953900000000, 0.0001992800000000, 0.0007218400000000 ] - [ 0.0001284700000000, 0.0003829600000000, 0.0000547500000000 ] - [ 0.0000447700000000, 0.0000933200000000, 0.0002246700000000 ] - [ -0.0109405200000000, 0.0100303500000000, -0.0203053700000000 ] - [ 0.0018307400000000, 0.0005902700000000, 0.0002007200000000 ] - [ 0.0003480800000000, -0.0009699600000000, 0.0004309900000000 ] - [ 0.0003859900000000, 0.0017626700000000, 0.0001281800000000 ] - [ 0.0000966200000000, 0.0001227100000000, 0.0003000200000000 ] - [ 0.0002588600000000, 0.0001682800000000, 0.0002317200000000 ] - [ 0.0001856300000000, 0.0000756800000000, 0.0003119800000000 ] - [ 0.0001796500000000, 0.0002846300000000, 0.0001847500000000 ] - [ 0.0006406300000000, -0.0008203500000000, 0.0002976100000000 ] - [ 0.0001845400000000, 0.0008400700000000, 0.0000409200000000 ] - [ -0.0010663200000000, 0.0011338100000000, 0.0014233500000000 ] - [ 0.0009398700000000, -0.0007001200000000, -0.0001632400000000 ] - [ 0.0002982100000000, -0.0004088100000000, -0.0000422500000000 ] - [ -0.0001115100000000, 0.0002749200000000, 0.0007043200000000 ] - [ 0.0000685700000000, -0.0001802700000000, 0.0000651300000000 ] - [ 0.0003940300000000, -0.0004019600000000, 0.0003045800000000 ] - [ 0.0005790700000000, -0.0012685100000000, 0.0026460500000000 ] - [ 0.0006829700000000, 0.0003574800000000, 0.0001272200000000 ] - [ -0.0012221400000000, -0.0002901600000000, -0.0002914300000000 ] - [ 0.0005213300000000, 0.0000765900000000, 0.0007142700000000 ] - [ -0.0003944000000000, -0.0000649100000000, -0.0000184300000000 ] - [ 0.0001940400000000, -0.0000828200000000, 0.0007557800000000 ] - [ -0.0005843300000000, -0.0001782800000000, 0.0001134400000000 ] - [ -0.0000604400000000, -0.0000692000000000, 0.0002348100000000 ] - [ -0.0699850600000000, -0.0000832000000000, -0.0007089900000000 ] - [ 0.0014795400000000, -0.0000040300000000, -0.0003090500000000 ] - [ 0.0001051700000000, -0.0007885300000000, 0.0000084400000000 ] - [ 0.0001077700000000, 0.0007955000000000, -0.0003266800000000 ] - [ -0.0000984900000000, 0.0000004400000000, -0.0001912700000000 ] - [ 0.0000903400000000, -0.0000194700000000, -0.0001722000000000 ] - [ -0.0000119400000000, -0.0000393600000000, -0.0002124300000000 ] - [ 0.0000216300000000, 0.0000593000000000, -0.0001925400000000 ] - [ 0.0003415100000000, -0.0001380000000000, 0.0008012400000000 ] - [ 0.0003792900000000, 0.0007236900000000, -0.0014653800000000 ] - [ -0.0003867700000000, 0.0003297400000000, 0.0000886100000000 ] - [ 0.0002371400000000, -0.0001650700000000, -0.0001953200000000 ] - [ 0.0003755700000000, -0.0001130900000000, -0.0011672900000000 ] - [ 0.0003410800000000, 0.0007476800000000, 0.0016438000000000 ] - [ -0.0003849500000000, 0.0002797600000000, -0.0010495500000000 ] - [ 0.0002360700000000, -0.0001652400000000, -0.0001973800000000 ] - [ -0.0106805000000000, -0.0095980900000000, -0.0227184600000000 ] - [ 0.0018243600000000, -0.0006075600000000, 0.0000734100000000 ] - [ 0.0001606000000000, -0.0015397500000000, 0.0003433500000000 ] - [ 0.0001787700000000, 0.0007999300000000, 0.0001352000000000 ] - [ -0.0000784500000000, -0.0001875700000000, 0.0003171000000000 ] - [ 0.0001790100000000, -0.0002924400000000, 0.0001974200000000 ] - [ 0.0000426400000000, -0.0003156000000000, 0.0002347600000000 ] - [ 0.0000409300000000, -0.0001576500000000, 0.0002876900000000 ] - [ 0.0053509200000000, 0.0006726100000000, 0.0434637000000000 ] - [ 0.0024038400000000, 0.0001277300000000, 0.0002704300000000 ] - [ 0.0001080900000000, -0.0005131300000000, 0.0004107600000000 ] - [ 0.0000600400000000, 0.0007003000000000, 0.0002476200000000 ] - [ -0.0004255700000000, 0.0000329000000000, 0.0001508800000000 ] - [ -0.0000775900000000, 0.0000828400000000, 0.0003474800000000 ] - [ -0.0002785000000000, 0.0000339100000000, 0.0002463700000000 ] - [ -0.0002058900000000, 0.0001033600000000, 0.0002581000000000 ] - [ 0.0828290900000000, -0.0002589400000000, 0.0009818700000000 ] - [ -0.0045213700000000, -0.0000728600000000, 0.0002203900000000 ] - [ -0.0007490000000000, 0.0021332900000000, -0.0003346200000000 ] - [ -0.0007213800000000, -0.0022392500000000, 0.0005057900000000 ] - [ 0.0003161100000000, -0.0000208400000000, 0.0001072500000000 ] - [ -0.0002845400000000, 0.0000482900000000, 0.0000858100000000 ] - [ 0.0000353300000000, 0.0001360600000000, 0.0001183000000000 ] - [ -0.0000493500000000, -0.0001845000000000, 0.0001203200000000 ] - [ -0.0019136700000000, 0.0011857000000000, -0.0015090500000000 ] - [ -0.0020296200000000, -0.0034181200000000, 0.0016973900000000 ] - [ 0.0020207300000000, -0.0012407200000000, 0.0001323800000000 ] - [ -0.0012805300000000, 0.0007876700000000, 0.0001099700000000 ] - [ -0.0000423100000000, 0.0000843600000000, 0.0013233500000000 ] - [ 0.0000488500000000, -0.0002659300000000, -0.0019270100000000 ] - [ 0.0003057300000000, -0.0000095300000000, 0.0009203100000000 ] - [ -0.0002976300000000, 0.0003704500000000, 0.0001119200000000 ] - [ 0.0003166700000000, 0.0000205200000000, 0.0002309600000000 ] - [ -0.0002699600000000, -0.0000510000000000, 0.0002650700000000 ] - [ -0.0000105700000000, 0.0002435900000000, 0.0005439200000000 ] - [ -0.0000414500000000, -0.0001519300000000, 0.0000192900000000 ] - [ 0.0006133300000000, 0.0002222100000000, 0.0007424600000000 ] - [ -0.0002578900000000, -0.0001709100000000, 0.0002679900000000 ] - [ -0.0003864300000000, 0.0010806300000000, -0.0008878100000000 ] - [ -0.0006139400000000, -0.0002092600000000, 0.0009366100000000 ] - [ 0.0016512600000000, 0.0001096100000000, 0.0000093000000000 ] - [ -0.0004044300000000, -0.0001456000000000, 0.0002711300000000 ] - [ -0.0001313000000000, 0.0014558400000000, 0.0013559000000000 ] - [ -0.0003026600000000, -0.0007006400000000, -0.0005355500000000 ] - [ 0.0000839900000000, -0.0000017900000000, 0.0002670800000000 ] - [ -0.0000785000000000, -0.0000369100000000, 0.0002648400000000 ] - [ 0.0000088200000000, 0.0000698000000000, 0.0002112500000000 ] - [ -0.0000152100000000, -0.0000307900000000, 0.0003165500000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0019826100000000, 0.0000726800000000, -0.0010079700000000 ] - [ 0.0009205500000000, -0.0000346700000000, -0.0010166000000000 ] - [ -0.0000053100000000, -0.0004638800000000, -0.0010834500000000 ] - [ 0.0000867900000000, 0.0005522800000000, -0.0007315500000000 ] - [ -0.0002459500000000, 0.0000137600000000, -0.0009483800000000 ] - [ 0.0002133000000000, -0.0000169800000000, -0.0009192500000000 ] - [ -0.0000232300000000, -0.0000616500000000, -0.0009698200000000 ] - [ 0.0000568700000000, 0.0001648200000000, -0.0009529000000000 ] - [ 0.0018864700000000, -0.0005334600000000, -0.0017748500000000 ] - [ 0.0019276200000000, 0.0030649100000000, -0.0000581200000000 ] - [ -0.0012245800000000, 0.0013393300000000, -0.0009981800000000 ] - [ 0.0003564900000000, -0.0002271500000000, -0.0009432100000000 ] - [ 0.0000165800000000, 0.0000153500000000, -0.0007241600000000 ] - [ 0.0000114500000000, 0.0000158100000000, -0.0012135800000000 ] - [ 0.0000135200000000, 0.0000111900000000, -0.0009051500000000 ] - [ 0.0000292600000000, 0.0000077800000000, -0.0009472600000000 ] - [ -0.0005286500000000, 0.0006941600000000, -0.0004974300000000 ] - [ -0.0018949500000000, -0.0015999600000000, 0.0038152100000000 ] - [ 0.0002904900000000, -0.0000529300000000, 0.0001755600000000 ] - [ -0.0001239500000000, 0.0004326900000000, 0.0002974400000000 ] - [ -0.0001101300000000, 0.0001168700000000, 0.0005669800000000 ] - [ 0.0001961800000000, 0.0002773800000000, -0.0002062600000000 ] - [ -0.0000300700000000, 0.0000918300000000, 0.0004624700000000 ] - [ 0.0000545200000000, 0.0003834100000000, 0.0002896100000000 ] - [ 0.0112018100000000, -0.0095920100000000, 0.0207953700000000 ] - [ -0.0014675900000000, -0.0002664000000000, 0.0003019000000000 ] - [ 0.0000101000000000, 0.0012989100000000, 0.0000761400000000 ] - [ -0.0000172400000000, -0.0014243000000000, 0.0003733600000000 ] - [ 0.0002627900000000, 0.0001968100000000, 0.0002179700000000 ] - [ 0.0001050200000000, 0.0001566700000000, 0.0002839700000000 ] - [ 0.0001777500000000, 0.0002493100000000, 0.0002038200000000 ] - [ 0.0001831500000000, 0.0000399900000000, 0.0003312500000000 ] - [ -0.0002805400000000, 0.0004445800000000, 0.0001984800000000 ] - [ 0.0001708200000000, -0.0012100700000000, 0.0004568800000000 ] - [ 0.0014183100000000, -0.0014853500000000, -0.0009118800000000 ] - [ -0.0005845300000000, 0.0003323000000000, 0.0006642700000000 ] - [ 0.0000554600000000, 0.0000443100000000, 0.0005450500000000 ] - [ 0.0004696200000000, -0.0006448100000000, -0.0002057300000000 ] - [ 0.0002892700000000, -0.0001918600000000, 0.0004352700000000 ] - [ -0.0000383300000000, 0.0000332800000000, 0.0001926200000000 ] - [ -0.0010305100000000, 0.0011008600000000, -0.0021139700000000 ] - [ -0.0011472900000000, -0.0005173600000000, 0.0003858300000000 ] - [ 0.0007539700000000, 0.0001356600000000, 0.0008043700000000 ] - [ -0.0009811700000000, -0.0002321600000000, -0.0001973600000000 ] - [ -0.0000634500000000, -0.0000936400000000, 0.0005382500000000 ] - [ -0.0006541000000000, -0.0000753900000000, -0.0002403900000000 ] - [ 0.0001306000000000, 0.0000195000000000, 0.0004064200000000 ] - [ -0.0003990300000000, -0.0000900100000000, 0.0002809400000000 ] - [ 0.0703593400000000, -0.0000841300000000, -0.0007023600000000 ] - [ -0.0014796500000000, 0.0000010500000000, -0.0001034500000000 ] - [ -0.0001051200000000, 0.0007937200000000, -0.0004282700000000 ] - [ -0.0001111400000000, -0.0007915400000000, -0.0000906000000000 ] - [ 0.0000975800000000, 0.0000002800000000, -0.0001898200000000 ] - [ -0.0000910200000000, 0.0000194400000000, -0.0002125500000000 ] - [ 0.0000109500000000, 0.0000397400000000, -0.0001702900000000 ] - [ -0.0000227500000000, -0.0000586400000000, -0.0001917500000000 ] - [ -0.0003379000000000, 0.0001353400000000, -0.0011829600000000 ] - [ -0.0003788700000000, -0.0007257500000000, 0.0010807800000000 ] - [ 0.0003865600000000, -0.0003268900000000, -0.0004692900000000 ] - [ -0.0002353500000000, 0.0001649500000000, -0.0001943600000000 ] - [ -0.0003828300000000, 0.0001146600000000, 0.0007938200000000 ] - [ -0.0003382300000000, -0.0007476100000000, -0.0020300800000000 ] - [ 0.0003881500000000, -0.0002856100000000, 0.0006690900000000 ] - [ -0.0002364000000000, 0.0001649000000000, -0.0001949100000000 ] - [ 0.0106345500000000, 0.0090058300000000, 0.0232026100000000 ] - [ -0.0017289500000000, 0.0001295300000000, 0.0004321200000000 ] - [ -0.0000565500000000, 0.0010527000000000, 0.0001587300000000 ] - [ -0.0000877800000000, -0.0012826800000000, 0.0003673700000000 ] - [ 0.0001700800000000, -0.0002879000000000, 0.0002001700000000 ] - [ -0.0000879200000000, -0.0001820300000000, 0.0003211700000000 ] - [ 0.0000490600000000, -0.0001613400000000, 0.0002826600000000 ] - [ 0.0000523300000000, -0.0003208100000000, 0.0002285400000000 ] - [ -0.0060279500000000, -0.0005532000000000, -0.0435627900000000 ] - [ -0.0029145500000000, -0.0000075300000000, 0.0002085400000000 ] - [ -0.0006154500000000, 0.0006435100000000, 0.0000762900000000 ] - [ -0.0005598800000000, -0.0005815100000000, 0.0002432900000000 ] - [ -0.0000697900000000, 0.0000915500000000, 0.0003489400000000 ] - [ -0.0004209300000000, 0.0000409200000000, 0.0001519900000000 ] - [ -0.0002204600000000, 0.0000902800000000, 0.0002525700000000 ] - [ -0.0002904700000000, 0.0000212500000000, 0.0002417900000000 ] - [ -0.0827916300000000, 0.0002789400000000, 0.0009799000000000 ] - [ 0.0045342300000000, 0.0000710800000000, 0.0000393900000000 ] - [ 0.0007611900000000, -0.0021419100000000, 0.0005957000000000 ] - [ 0.0007327500000000, 0.0022289300000000, -0.0002460500000000 ] - [ -0.0003062200000000, 0.0000152300000000, 0.0001060500000000 ] - [ 0.0002951100000000, -0.0000565300000000, 0.0001306600000000 ] - [ -0.0000261200000000, -0.0001433700000000, 0.0000965000000000 ] - [ 0.0000586400000000, 0.0001783500000000, 0.0000949300000000 ] - [ 0.0018899500000000, -0.0011718700000000, 0.0017194900000000 ] - [ 0.0020284100000000, 0.0034304100000000, -0.0014842800000000 ] - [ -0.0020204300000000, 0.0012243300000000, 0.0000822600000000 ] - [ 0.0012666400000000, -0.0007904400000000, 0.0001095200000000 ] - [ 0.0000319700000000, -0.0000812100000000, -0.0011207500000000 ] - [ -0.0000596000000000, 0.0002708400000000, 0.0021452900000000 ] - [ -0.0003195200000000, 0.0000179200000000, -0.0007109800000000 ] - [ 0.0002878700000000, -0.0003667100000000, 0.0001106500000000 ] - [ -0.0003155300000000, -0.0000200300000000, 0.0002993600000000 ] - [ 0.0002700900000000, 0.0000506100000000, 0.0002652700000000 ] - [ 0.0000118800000000, -0.0002442900000000, -0.0000140900000000 ] - [ 0.0000411800000000, 0.0001507700000000, 0.0005098000000000 ] - [ -0.0006179200000000, -0.0002339200000000, -0.0002165600000000 ] - [ 0.0002596200000000, 0.0001711100000000, 0.0002682600000000 ] - [ 0.0003802900000000, -0.0010775700000000, 0.0014188800000000 ] - [ 0.0006277500000000, 0.0002136600000000, -0.0004103700000000 ] - [ -0.0016522800000000, -0.0001002300000000, 0.0005439600000000 ] - [ 0.0004035600000000, 0.0001480400000000, 0.0002712900000000 ] - [ 0.0000203700000000, -0.0013908900000000, -0.0008043100000000 ] - [ 0.0004056300000000, 0.0007626600000000, 0.0010905400000000 ] - [ -0.0000850000000000, 0.0000018700000000, 0.0002629900000000 ] - [ 0.0000780300000000, 0.0000375300000000, 0.0002651100000000 ] - [ -0.0000099400000000, -0.0000696400000000, 0.0003193300000000 ] - [ 0.0000148000000000, 0.0000314400000000, 0.0002132800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0195478900000000 ] - [ -0.0000978600000000, -0.0003701400000000, 0.0006500600000000 ] - [ 0.0003694900000000, 0.0001003200000000, 0.0006500600000000 ] - [ -0.0002716200000000, 0.0002698200000000, 0.0006500600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026092900000000 ] - [ 0.0000407600000000, 0.0001199400000000, -0.0021447200000000 ] - [ -0.0001242500000000, -0.0000246700000000, -0.0021447200000000 ] - [ 0.0000834900000000, -0.0000952700000000, -0.0021447200000000 ] - [ 0.0054587600000000, -0.0011600800000000, -0.0006806000000000 ] - [ -0.0037340400000000, -0.0041473900000000, -0.0006806000000000 ] - [ -0.0017247200000000, 0.0053074700000000, -0.0006806000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002513300000000 ] - [ -0.0000125900000000, 0.0000203800000000, -0.0024123600000000 ] - [ 0.0000239400000000, 0.0000007100000000, -0.0024123600000000 ] - [ -0.0000113500000000, -0.0000210900000000, -0.0024123600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018374800000000 ] - [ 0.0024924300000000, 0.0006715700000000, 0.0005744400000000 ] - [ -0.0071497000000000, -0.0038215000000000, 0.0064098600000000 ] - [ 0.0004751900000000, 0.0030266300000000, -0.0002500400000000 ] - [ 0.0000294700000000, -0.0000584600000000, 0.0001780000000000 ] - [ -0.0004895200000000, -0.0003039600000000, 0.0017190900000000 ] - [ 0.0000418700000000, 0.0000941400000000, 0.0016993000000000 ] - [ -0.0005145900000000, -0.0005971300000000, 0.0017086200000000 ] - [ -0.0001137500000000, 0.0001985700000000, 0.0010697100000000 ] - [ -0.0081370600000000, -0.0170134200000000, 0.0269497500000000 ] - [ 0.0007818100000000, 0.0002492300000000, -0.0018106800000000 ] - [ -0.0000835800000000, 0.0014086300000000, -0.0016980500000000 ] - [ 0.0008038800000000, 0.0020844300000000, -0.0020956200000000 ] - [ 0.0000099100000000, -0.0003198100000000, 0.0016465800000000 ] - [ 0.0000160400000000, -0.0001389800000000, 0.0014111300000000 ] - [ -0.0000361700000000, -0.0003533900000000, 0.0015545300000000 ] - [ 0.0000301800000000, -0.0003998800000000, 0.0015577100000000 ] - [ 0.0023835400000000, -0.0019248400000000, -0.0002500400000000 ] - [ -0.0006646200000000, -0.0024942900000000, 0.0005744400000000 ] - [ 0.0002653300000000, 0.0081025700000000, 0.0064098600000000 ] - [ -0.0000653600000000, 0.0000037100000000, 0.0001780000000000 ] - [ -0.0002598300000000, 0.0007442200000000, 0.0017086200000000 ] - [ -0.0000184800000000, 0.0005759100000000, 0.0017190900000000 ] - [ 0.0000605900000000, -0.0000833300000000, 0.0016993000000000 ] - [ 0.0002288400000000, -0.0000007700000000, 0.0010697100000000 ] - [ 0.0068843600000000, -0.0042810700000000, 0.0064098600000000 ] - [ -0.0028587400000000, -0.0011017900000000, -0.0002500400000000 ] - [ -0.0018278100000000, 0.0018227200000000, 0.0005744400000000 ] - [ 0.0000359000000000, 0.0000547500000000, 0.0001780000000000 ] - [ -0.0001024600000000, -0.0000108100000000, 0.0016993000000000 ] - [ 0.0007744300000000, -0.0001470900000000, 0.0017086200000000 ] - [ 0.0005080000000000, -0.0002719500000000, 0.0017190900000000 ] - [ -0.0001150900000000, -0.0001978000000000, 0.0010697100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4816168100000000 ] - [ -0.0001022600000000, -0.0001933200000000, -0.0053754700000000 ] - [ 0.0002185500000000, 0.0000081000000000, -0.0053754700000000 ] - [ -0.0001162900000000, 0.0001852200000000, -0.0053754700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027330400000000 ] - [ 0.0000204200000000, 0.0000120300000000, 0.0024737500000000 ] - [ -0.0000206300000000, 0.0000116700000000, 0.0024737500000000 ] - [ 0.0000002100000000, -0.0000237000000000, 0.0024737500000000 ] - [ 0.0018403800000000, -0.0000680700000000, 0.0032770500000000 ] - [ -0.0009791400000000, -0.0015597800000000, 0.0032770500000000 ] - [ -0.0008612400000000, 0.0016278500000000, 0.0032770500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006548100000000 ] - [ -0.0012708300000000, 0.0004120500000000, 0.0032748500000000 ] - [ 0.0009922600000000, 0.0008945500000000, 0.0032748500000000 ] - [ 0.0002785700000000, -0.0013065900000000, 0.0032748500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006663500000000 ] - [ -0.0106655200000000, 0.0155536100000000, 0.0269497500000000 ] - [ 0.0012617000000000, -0.0006319400000000, -0.0016980500000000 ] - [ 0.0014032300000000, -0.0017383900000000, -0.0020956200000000 ] - [ -0.0001750600000000, -0.0008016900000000, -0.0018106800000000 ] - [ -0.0002819200000000, 0.0001513200000000, 0.0016465800000000 ] - [ -0.0002879600000000, 0.0002080200000000, 0.0015545300000000 ] - [ -0.0003614000000000, 0.0001738000000000, 0.0015577100000000 ] - [ -0.0001283800000000, 0.0000556000000000, 0.0014111300000000 ] - [ 0.0188025800000000, 0.0014598000000000, 0.0269497500000000 ] - [ -0.0022071100000000, -0.0003460300000000, -0.0020956200000000 ] - [ -0.0006067500000000, 0.0005524500000000, -0.0018106800000000 ] - [ -0.0011781200000000, -0.0007767000000000, -0.0016980500000000 ] - [ 0.0002720100000000, 0.0001684900000000, 0.0016465800000000 ] - [ 0.0003312200000000, 0.0002260800000000, 0.0015577100000000 ] - [ 0.0001123400000000, 0.0000833800000000, 0.0014111300000000 ] - [ 0.0003241300000000, 0.0001453800000000, 0.0015545300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3577435400000000 ] - [ 0.0002005600000000, 0.0005746700000000, 0.0077762100000000 ] - [ -0.0005979600000000, -0.0001136400000000, 0.0077762100000000 ] - [ 0.0003974000000000, -0.0004610300000000, 0.0077762100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039880300000000 ] - [ -0.0001237100000000, -0.0002264500000000, -0.0035804500000000 ] - [ 0.0002579700000000, 0.0000060900000000, -0.0035804500000000 ] - [ -0.0001342600000000, 0.0002203600000000, -0.0035804500000000 ] - [ -0.0097696300000000, 0.0013708900000000, -0.0039328500000000 ] - [ 0.0060720400000000, 0.0077753000000000, -0.0039328500000000 ] - [ 0.0036975900000000, -0.0091462000000000, -0.0039328500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008827700000000 ] - [ 0.0005575600000000, -0.0002924400000000, -0.0044768100000000 ] - [ -0.0005320400000000, -0.0003366400000000, -0.0044768100000000 ] - [ -0.0000255100000000, 0.0006290800000000, -0.0044768100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015430300000000 ] - [ 0.0000577400000000, 0.0006685300000000, -0.0012570700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009646600000000 ] - [ 0.0005500900000000, -0.0003842700000000, -0.0012570700000000 ] - [ -0.0006078400000000, -0.0002842600000000, -0.0012570700000000 ] - [ -0.0004170800000000, -0.0023231400000000, -0.0014923400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004149100000000 ] - [ -0.0018033600000000, 0.0015227700000000, -0.0014923400000000 ] - [ 0.0022204400000000, 0.0008003700000000, -0.0014923400000000 ] - [ -0.0002286500000000, 0.0028969200000000, 0.0052521300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028682000000000 ] - [ 0.0026231400000000, -0.0012504500000000, 0.0052521300000000 ] - [ -0.0023944900000000, -0.0016464800000000, 0.0052521300000000 ] - [ 0.0000044000000000, -0.0000516200000000, -0.0012169000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012117900000000 ] - [ -0.0000469000000000, 0.0000220000000000, -0.0012169000000000 ] - [ 0.0000425000000000, 0.0000296200000000, -0.0012169000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0195883200000000 ] - [ 0.0000981400000000, 0.0003668600000000, -0.0025362700000000 ] - [ -0.0003667800000000, -0.0000984300000000, -0.0025362700000000 ] - [ 0.0002686400000000, -0.0002684200000000, -0.0025362700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007173700000000 ] - [ -0.0000410000000000, -0.0001198300000000, 0.0002532600000000 ] - [ 0.0001242700000000, 0.0000244100000000, 0.0002532600000000 ] - [ -0.0000832800000000, 0.0000954200000000, 0.0002532600000000 ] - [ -0.0054769300000000, 0.0011549300000000, -0.0012229800000000 ] - [ 0.0037386600000000, 0.0041657000000000, -0.0012229800000000 ] - [ 0.0017382700000000, -0.0053206300000000, -0.0012229800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016458000000000 ] - [ 0.0000122300000000, -0.0000203500000000, 0.0005210200000000 ] - [ -0.0000237400000000, -0.0000004200000000, 0.0005210200000000 ] - [ 0.0000115100000000, 0.0000207700000000, 0.0005210200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000528800000000 ] - [ -0.0023793600000000, -0.0001806100000000, -0.0000788700000000 ] - [ 0.0072172400000000, 0.0042975300000000, -0.0058747900000000 ] - [ -0.0003677600000000, -0.0025363000000000, 0.0007481400000000 ] - [ 0.0000783500000000, 0.0005458900000000, 0.0003204900000000 ] - [ 0.0005985600000000, 0.0007906700000000, -0.0012165900000000 ] - [ 0.0000673200000000, 0.0003905500000000, -0.0011959800000000 ] - [ 0.0006258200000000, 0.0010867600000000, -0.0012067900000000 ] - [ 0.0002204200000000, 0.0002828900000000, -0.0005656400000000 ] - [ 0.0087322000000000, 0.0177830300000000, -0.0269787100000000 ] - [ -0.0004149000000000, 0.0000918600000000, 0.0023190900000000 ] - [ 0.0004462500000000, -0.0010844000000000, 0.0022110400000000 ] - [ -0.0004336300000000, -0.0017402600000000, 0.0026065800000000 ] - [ 0.0003532000000000, 0.0006515400000000, -0.0011417800000000 ] - [ 0.0003490700000000, 0.0004742400000000, -0.0009070100000000 ] - [ 0.0004016200000000, 0.0006900900000000, -0.0010506900000000 ] - [ 0.0003362000000000, 0.0007371400000000, -0.0010543100000000 ] - [ -0.0020126200000000, 0.0015866400000000, 0.0007481400000000 ] - [ 0.0010332700000000, 0.0021509000000000, -0.0000788700000000 ] - [ 0.0001131500000000, -0.0083990800000000, -0.0058747900000000 ] - [ 0.0004335800000000, -0.0003408000000000, 0.0003204900000000 ] - [ 0.0006282500000000, -0.0010853500000000, -0.0012067900000000 ] - [ 0.0003854600000000, -0.0009137100000000, -0.0012165900000000 ] - [ 0.0003045700000000, -0.0002535700000000, -0.0011959800000000 ] - [ 0.0001347800000000, -0.0003323400000000, -0.0005656400000000 ] - [ -0.0073303900000000, 0.0041015500000000, -0.0058747900000000 ] - [ 0.0023803800000000, 0.0009496600000000, 0.0007481400000000 ] - [ 0.0013461000000000, -0.0019702800000000, -0.0000788700000000 ] - [ -0.0005119300000000, -0.0002050900000000, 0.0003204900000000 ] - [ -0.0003718900000000, -0.0001369800000000, -0.0011959800000000 ] - [ -0.0012540700000000, -0.0000014000000000, -0.0012067900000000 ] - [ -0.0009840200000000, 0.0001230400000000, -0.0012165900000000 ] - [ -0.0003552000000000, 0.0000494400000000, -0.0005656400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.5075378300000000 ] - [ 0.0001020100000000, 0.0001951100000000, 0.0049964000000000 ] - [ -0.0002199700000000, -0.0000092100000000, 0.0049964000000000 ] - [ 0.0001179600000000, -0.0001859000000000, 0.0049964000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031211900000000 ] - [ -0.0000201700000000, -0.0000118400000000, -0.0028642000000000 ] - [ 0.0000203400000000, -0.0000115500000000, -0.0028642000000000 ] - [ -0.0000001600000000, 0.0000233900000000, -0.0028642000000000 ] - [ -0.0018349900000000, 0.0000710600000000, -0.0036591700000000 ] - [ 0.0009790300000000, 0.0015536200000000, -0.0036591700000000 ] - [ 0.0008559600000000, -0.0016246800000000, -0.0036591700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010561800000000 ] - [ 0.0012737100000000, -0.0004110400000000, -0.0036695100000000 ] - [ -0.0009928200000000, -0.0008975500000000, -0.0036695100000000 ] - [ -0.0002808900000000, 0.0013085800000000, -0.0036695100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010465400000000 ] - [ 0.0110344600000000, -0.0164538200000000, -0.0269787100000000 ] - [ -0.0011622400000000, 0.0001557400000000, 0.0022110400000000 ] - [ -0.0012903000000000, 0.0012456700000000, 0.0026065800000000 ] - [ 0.0002870000000000, 0.0003133800000000, 0.0023190900000000 ] - [ 0.0003876500000000, -0.0006316500000000, -0.0011417800000000 ] - [ 0.0003968300000000, -0.0006928600000000, -0.0010506900000000 ] - [ 0.0004702800000000, -0.0006597300000000, -0.0010543100000000 ] - [ 0.0002361700000000, -0.0005394300000000, -0.0009070100000000 ] - [ -0.0197666600000000, -0.0013292100000000, -0.0269787100000000 ] - [ 0.0017239300000000, 0.0004946000000000, 0.0026065800000000 ] - [ 0.0001278900000000, -0.0004052400000000, 0.0023190900000000 ] - [ 0.0007159900000000, 0.0009286600000000, 0.0022110400000000 ] - [ -0.0007408600000000, -0.0000198900000000, -0.0011417800000000 ] - [ -0.0008064800000000, -0.0000774200000000, -0.0010543100000000 ] - [ -0.0005852500000000, 0.0000651800000000, -0.0009070100000000 ] - [ -0.0007984500000000, 0.0000027700000000, -0.0010506900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3842242600000000 ] - [ -0.0001887500000000, -0.0005791300000000, -0.0075622600000000 ] - [ 0.0005959200000000, 0.0001261000000000, -0.0075622600000000 ] - [ -0.0004071600000000, 0.0004530300000000, -0.0075622600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042231700000000 ] - [ 0.0001236900000000, 0.0002252900000000, 0.0038160800000000 ] - [ -0.0002569600000000, -0.0000055300000000, 0.0038160800000000 ] - [ 0.0001332600000000, -0.0002197700000000, 0.0038160800000000 ] - [ 0.0097531900000000, -0.0013780600000000, 0.0041757600000000 ] - [ -0.0060700300000000, -0.0077574800000000, 0.0041757600000000 ] - [ -0.0036831600000000, 0.0091355400000000, 0.0041757600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011260600000000 ] - [ -0.0005583200000000, 0.0002945300000000, 0.0047142500000000 ] - [ 0.0005342300000000, 0.0003362600000000, 0.0047142500000000 ] - [ 0.0000240900000000, -0.0006307900000000, 0.0047142500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017735000000000 ] - [ -0.0000574300000000, -0.0006662500000000, 0.0017935900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015012500000000 ] - [ -0.0005482700000000, 0.0003828600000000, 0.0017935900000000 ] - [ 0.0006057000000000, 0.0002833900000000, 0.0017935900000000 ] - [ 0.0004203500000000, 0.0023291800000000, 0.0020308200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001184900000000 ] - [ 0.0018069500000000, -0.0015286200000000, 0.0020308200000000 ] - [ -0.0022273000000000, -0.0008005600000000, 0.0020308200000000 ] - [ 0.0002302000000000, -0.0029379500000000, -0.0047007800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023322700000000 ] - [ -0.0026594400000000, 0.0012696200000000, -0.0047007800000000 ] - [ 0.0024292400000000, 0.0016683300000000, -0.0047007800000000 ] - [ -0.0000043600000000, 0.0000517300000000, 0.0017536800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017481000000000 ] - [ 0.0000469800000000, -0.0000220900000000, 0.0017536800000000 ] - [ -0.0000426200000000, -0.0000296400000000, 0.0017536800000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003015300000000, 0.0000816900000000, -0.0009232900000000 ] - [ 0.0010052700000000, 0.0000322700000000, -0.0013866200000000 ] - [ 0.0000606200000000, -0.0006155700000000, -0.0008617400000000 ] - [ -0.0000290200000000, 0.0005270500000000, -0.0005832800000000 ] - [ -0.0014303800000000, 0.0000063500000000, -0.0009413400000000 ] - [ 0.0012158900000000, -0.0002012000000000, -0.0008105700000000 ] - [ -0.0001365600000000, -0.0005299500000000, -0.0011052300000000 ] - [ 0.0002547700000000, 0.0008061200000000, -0.0009195300000000 ] - [ 0.0130184900000000, -0.0073957400000000, -0.0057285300000000 ] - [ 0.0143191500000000, 0.0152761900000000, 0.0061047700000000 ] - [ -0.0059624600000000, 0.0052200300000000, -0.0033125600000000 ] - [ 0.0011818200000000, -0.0012903400000000, -0.0009500100000000 ] - [ 0.0000247500000000, 0.0000294700000000, -0.0008533300000000 ] - [ 0.0000112500000000, 0.0000261100000000, -0.0010320600000000 ] - [ 0.0000209400000000, 0.0000159600000000, -0.0009481800000000 ] - [ 0.0000221100000000, -0.0000045100000000, -0.0009443800000000 ] - [ -0.0002058700000000, 0.0007011800000000, -0.0004300800000000 ] - [ 0.0006983500000000, -0.0005077900000000, 0.0010514800000000 ] - [ 0.0004650600000000, 0.0002258100000000, -0.0000471700000000 ] - [ -0.0002216200000000, 0.0008729100000000, 0.0000380300000000 ] - [ -0.0008675400000000, -0.0004287600000000, 0.0021046500000000 ] - [ 0.0008216500000000, 0.0004424600000000, -0.0023563200000000 ] - [ -0.0002629200000000, -0.0004672400000000, 0.0011064400000000 ] - [ 0.0000471400000000, 0.0009519600000000, 0.0004130700000000 ] - [ 0.1433114300000000, 0.1068745200000000, -0.0436484400000000 ] - [ -0.0078154700000000, -0.0012673300000000, 0.0009953500000000 ] - [ -0.0011357400000000, 0.0055548500000000, -0.0004752400000000 ] - [ -0.0007710400000000, -0.0084421700000000, 0.0012954500000000 ] - [ 0.0002749300000000, 0.0002232700000000, 0.0002329500000000 ] - [ 0.0001049600000000, 0.0001553500000000, 0.0002435100000000 ] - [ 0.0001609400000000, 0.0002219200000000, 0.0002807500000000 ] - [ 0.0001845600000000, 0.0000521700000000, 0.0002602900000000 ] - [ 0.0000464800000000, 0.0000683500000000, -0.0000512800000000 ] - [ 0.0005244800000000, -0.0009942400000000, 0.0003476500000000 ] - [ 0.0009621800000000, -0.0003964300000000, -0.0002875700000000 ] - [ -0.0010363000000000, 0.0008348500000000, 0.0011310000000000 ] - [ -0.0005872400000000, 0.0012845700000000, 0.0021793500000000 ] - [ 0.0016570100000000, -0.0026540100000000, -0.0022147400000000 ] - [ 0.0009280300000000, -0.0004143700000000, 0.0011663600000000 ] - [ -0.0010535100000000, 0.0009745700000000, -0.0000756900000000 ] - [ 0.0000296000000000, -0.0004455100000000, -0.0000006200000000 ] - [ -0.0003209700000000, -0.0004320800000000, 0.0008546500000000 ] - [ 0.0009129000000000, 0.0002701800000000, 0.0008381300000000 ] - [ -0.0013095900000000, -0.0000686800000000, -0.0004131100000000 ] - [ 0.0009167700000000, -0.0001146900000000, 0.0019473700000000 ] - [ -0.0026603400000000, -0.0000885800000000, -0.0025287900000000 ] - [ 0.0016097600000000, 0.0004297000000000, 0.0008680400000000 ] - [ -0.0012264200000000, -0.0002057400000000, 0.0004244600000000 ] - [ 0.0827546700000000, 0.0002493200000000, -0.0011307900000000 ] - [ -0.0045351700000000, 0.0000406200000000, -0.0000128000000000 ] - [ -0.0007532300000000, 0.0022524600000000, -0.0007951700000000 ] - [ -0.0007279100000000, -0.0021260200000000, 0.0002069700000000 ] - [ 0.0003105300000000, 0.0000183300000000, -0.0001982100000000 ] - [ -0.0002912700000000, 0.0000451600000000, -0.0003227800000000 ] - [ 0.0000296400000000, 0.0001332500000000, 0.0000593700000000 ] - [ -0.0000548300000000, -0.0001887300000000, -0.0003332200000000 ] - [ 0.0000559500000000, 0.0001358200000000, -0.0007323200000000 ] - [ -0.0000370400000000, -0.0002145200000000, 0.0003587200000000 ] - [ 0.0003124200000000, -0.0001190600000000, -0.0002222000000000 ] - [ -0.0002933700000000, 0.0003670100000000, -0.0002014200000000 ] - [ -0.0020247900000000, 0.0011099900000000, 0.0058941900000000 ] - [ -0.0019087200000000, -0.0034998400000000, -0.0099512400000000 ] - [ 0.0020223600000000, -0.0010780400000000, 0.0034817200000000 ] - [ -0.0012763700000000, 0.0007856100000000, -0.0001925600000000 ] - [ 0.1558938000000000, -0.1153745900000000, -0.0463683800000000 ] - [ -0.0098444700000000, 0.0018658100000000, 0.0011055900000000 ] - [ -0.0004506300000000, 0.0061985200000000, 0.0011104700000000 ] - [ -0.0009187500000000, -0.0047112500000000, -0.0000343600000000 ] - [ 0.0001705100000000, -0.0003037300000000, 0.0002196700000000 ] - [ -0.0000758900000000, -0.0001899700000000, 0.0002637100000000 ] - [ 0.0000144200000000, -0.0001042400000000, 0.0003340200000000 ] - [ 0.0000748400000000, -0.0003559000000000, 0.0002059400000000 ] - [ 0.3255825400000000, 0.0066328900000000, 0.0845521800000000 ] - [ -0.0140718800000000, -0.0006331500000000, -0.0016551000000000 ] - [ -0.0020953600000000, 0.0032017800000000, -0.0001963600000000 ] - [ -0.0029991300000000, -0.0036153200000000, 0.0001372100000000 ] - [ -0.0000269800000000, 0.0000858300000000, 0.0003048800000000 ] - [ -0.0004744000000000, 0.0000429500000000, 0.0001634800000000 ] - [ -0.0001814700000000, 0.0000903800000000, 0.0003062100000000 ] - [ -0.0003082400000000, 0.0000279700000000, 0.0002142100000000 ] - [ -0.7276090900000000, 0.0005987700000000, 0.0072982500000000 ] - [ 0.0217388700000000, -0.0006643600000000, 0.0003207300000000 ] - [ 0.0044674200000000, -0.0092780800000000, 0.0010789300000000 ] - [ 0.0056140300000000, 0.0099363500000000, -0.0010284800000000 ] - [ -0.0003295800000000, -0.0000029100000000, 0.0001181900000000 ] - [ 0.0003160500000000, -0.0000293900000000, 0.0002550000000000 ] - [ -0.0000078100000000, -0.0001655300000000, -0.0001607500000000 ] - [ 0.0000352500000000, 0.0001838100000000, 0.0002589300000000 ] - [ -0.0001134400000000, -0.0006436900000000, 0.0013011200000000 ] - [ 0.0001154300000000, 0.0015278100000000, -0.0014814200000000 ] - [ -0.0018759000000000, 0.0006348900000000, 0.0005305300000000 ] - [ 0.0017636900000000, -0.0018828900000000, 0.0001188300000000 ] - [ 0.0001018800000000, -0.0005124400000000, -0.0075937500000000 ] - [ -0.0000979900000000, 0.0016636000000000, 0.0112538300000000 ] - [ -0.0018828200000000, 0.0003849700000000, -0.0033209200000000 ] - [ 0.0017658000000000, -0.0018878700000000, 0.0001104000000000 ] - [ -0.0001743600000000, 0.0000079700000000, 0.0003231500000000 ] - [ 0.0001746400000000, 0.0000466600000000, 0.0002683600000000 ] - [ -0.0000210200000000, -0.0001249800000000, 0.0000287200000000 ] - [ 0.0000167400000000, 0.0000738200000000, 0.0004538100000000 ] - [ -0.0037518700000000, -0.0007569700000000, -0.0021546900000000 ] - [ 0.0015969200000000, 0.0008714600000000, 0.0002626900000000 ] - [ 0.0032096900000000, -0.0059692800000000, 0.0075156600000000 ] - [ 0.0042441600000000, 0.0026688500000000, -0.0045959700000000 ] - [ -0.0039145600000000, -0.0004230700000000, 0.0023980400000000 ] - [ 0.0010574900000000, 0.0008377400000000, 0.0002692400000000 ] - [ 0.0051370000000000, -0.0071445700000000, -0.0092501300000000 ] - [ 0.0064926400000000, 0.0040856900000000, 0.0077214300000000 ] - [ -0.0004182600000000, 0.0000015100000000, 0.0002553800000000 ] - [ 0.0003932200000000, 0.0001643300000000, 0.0002684000000000 ] - [ -0.0000363000000000, -0.0003317000000000, 0.0006351900000000 ] - [ 0.0000604000000000, 0.0001653000000000, -0.0000844200000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002943000000000, -0.0000330600000000, -0.0009240600000000 ] - [ -0.0009970600000000, 0.0000168500000000, -0.0004930200000000 ] - [ -0.0000530200000000, 0.0006665200000000, -0.0010300400000000 ] - [ 0.0000366400000000, -0.0004751000000000, -0.0013079400000000 ] - [ 0.0014351000000000, 0.0000448100000000, -0.0009409200000000 ] - [ -0.0012049700000000, 0.0002510500000000, -0.0010809700000000 ] - [ 0.0001445500000000, 0.0005771000000000, -0.0007836300000000 ] - [ -0.0002479800000000, -0.0007541400000000, -0.0009696200000000 ] - [ -0.0128874900000000, 0.0073172500000000, 0.0037588700000000 ] - [ -0.0143864800000000, -0.0153372600000000, -0.0080996100000000 ] - [ 0.0059848500000000, -0.0051559000000000, 0.0014044400000000 ] - [ -0.0011383700000000, 0.0013383900000000, -0.0009493900000000 ] - [ 0.0000145200000000, 0.0000023800000000, -0.0010355900000000 ] - [ 0.0000282200000000, 0.0000057100000000, -0.0008566900000000 ] - [ 0.0000185700000000, 0.0000157900000000, -0.0009415700000000 ] - [ 0.0000172100000000, 0.0000363600000000, -0.0009440200000000 ] - [ 0.0003133200000000, -0.0002146200000000, 0.0009313500000000 ] - [ -0.0006011500000000, 0.0009892600000000, -0.0005464200000000 ] - [ -0.0003640900000000, 0.0002532900000000, 0.0005585400000000 ] - [ 0.0003215800000000, -0.0004016500000000, 0.0004756100000000 ] - [ 0.0009699900000000, 0.0009079700000000, -0.0015873700000000 ] - [ -0.0007278000000000, 0.0000289100000000, 0.0028648900000000 ] - [ 0.0003683600000000, 0.0009519200000000, -0.0006033300000000 ] - [ 0.0000497400000000, -0.0004826400000000, 0.0000984400000000 ] - [ -0.1420774800000000, -0.1023840700000000, 0.0424658800000000 ] - [ 0.0081648000000000, 0.0015714600000000, -0.0004783900000000 ] - [ 0.0015031400000000, -0.0052013000000000, 0.0009902800000000 ] - [ 0.0011328500000000, 0.0087885400000000, -0.0007855300000000 ] - [ 0.0000849100000000, 0.0000975600000000, 0.0002779500000000 ] - [ 0.0002591700000000, 0.0001715800000000, 0.0002653600000000 ] - [ 0.0002025100000000, 0.0001044500000000, 0.0002285100000000 ] - [ 0.0001777200000000, 0.0002726500000000, 0.0002494200000000 ] - [ 0.0003113600000000, -0.0004340400000000, 0.0005450200000000 ] - [ -0.0001746100000000, 0.0006336700000000, 0.0001511200000000 ] - [ -0.0006017300000000, 0.0000329900000000, 0.0007905800000000 ] - [ 0.0013946700000000, -0.0012128500000000, -0.0006422200000000 ] - [ 0.0009423000000000, -0.0016478600000000, -0.0016763000000000 ] - [ -0.0013005300000000, 0.0022820700000000, 0.0027044400000000 ] - [ -0.0005655800000000, 0.0000423300000000, -0.0006779700000000 ] - [ 0.0014048900000000, -0.0013432800000000, 0.0005708900000000 ] - [ -0.0004783300000000, 0.0002885800000000, 0.0005176700000000 ] - [ -0.0001450700000000, 0.0002778600000000, -0.0003484800000000 ] - [ -0.0013815000000000, -0.0004293100000000, -0.0003281600000000 ] - [ 0.0008455700000000, -0.0000953600000000, 0.0009213100000000 ] - [ -0.0013583100000000, -0.0000449300000000, -0.0014303700000000 ] - [ 0.0021886400000000, -0.0000674100000000, 0.0030357600000000 ] - [ -0.0020686500000000, -0.0005867500000000, -0.0003605200000000 ] - [ 0.0007673300000000, 0.0000446700000000, 0.0000913600000000 ] - [ -0.0828664000000000, -0.0002891000000000, -0.0011316300000000 ] - [ 0.0045213500000000, -0.0000398700000000, -0.0003980900000000 ] - [ 0.0007570600000000, -0.0022480000000000, 0.0004001100000000 ] - [ 0.0007277900000000, 0.0021186500000000, -0.0006006000000000 ] - [ -0.0003112000000000, -0.0000180200000000, -0.0001967200000000 ] - [ 0.0002895700000000, -0.0000453700000000, -0.0000739400000000 ] - [ -0.0000310500000000, -0.0001322600000000, -0.0004548300000000 ] - [ 0.0000537800000000, 0.0001889300000000, -0.0000634200000000 ] - [ -0.0000519700000000, -0.0001352200000000, 0.0003344100000000 ] - [ 0.0000378200000000, 0.0002167600000000, -0.0007558200000000 ] - [ -0.0003122100000000, 0.0001191500000000, -0.0001701100000000 ] - [ 0.0002934000000000, -0.0003707700000000, -0.0002001500000000 ] - [ 0.0020336200000000, -0.0011014500000000, -0.0062480900000000 ] - [ 0.0018956800000000, 0.0034952700000000, 0.0095729800000000 ] - [ -0.0020192700000000, 0.0010938900000000, -0.0038966900000000 ] - [ 0.0012722800000000, -0.0007929800000000, -0.0001913600000000 ] - [ -0.1545338900000000, 0.1100212400000000, 0.0448732400000000 ] - [ 0.0099231400000000, -0.0023242400000000, -0.0005873600000000 ] - [ 0.0005442500000000, -0.0066891700000000, -0.0006000100000000 ] - [ 0.0010183500000000, 0.0041986900000000, 0.0005444000000000 ] - [ -0.0000773500000000, -0.0001736800000000, 0.0002900300000000 ] - [ 0.0001667200000000, -0.0002843100000000, 0.0002489400000000 ] - [ 0.0000774800000000, -0.0003720000000000, 0.0001773000000000 ] - [ 0.0000199700000000, -0.0001245900000000, 0.0003030100000000 ] - [ -0.3491656200000000, -0.0069958100000000, -0.0929934000000000 ] - [ 0.0134614900000000, 0.0007516100000000, 0.0021358100000000 ] - [ 0.0016039100000000, -0.0030850600000000, 0.0006973900000000 ] - [ 0.0025166500000000, 0.0037454600000000, 0.0003638200000000 ] - [ -0.0004681500000000, 0.0000381000000000, 0.0001885100000000 ] - [ -0.0000239300000000, 0.0000800400000000, 0.0003301000000000 ] - [ -0.0003180500000000, 0.0000332700000000, 0.0001865000000000 ] - [ -0.0001870800000000, 0.0000964300000000, 0.0002800000000000 ] - [ 0.7488095200000000, 0.0006006200000000, 0.0074892800000000 ] - [ -0.0216268900000000, 0.0006628800000000, -0.0000487700000000 ] - [ -0.0044960300000000, 0.0092568600000000, -0.0008472900000000 ] - [ -0.0056478000000000, -0.0099253100000000, 0.0012661500000000 ] - [ 0.0003387300000000, -0.0000025300000000, 0.0001178500000000 ] - [ -0.0003056200000000, 0.0000211000000000, -0.0000195900000000 ] - [ 0.0000170400000000, 0.0001576300000000, 0.0003954600000000 ] - [ -0.0000268800000000, -0.0001893600000000, -0.0000233000000000 ] - [ 0.0000875200000000, 0.0006349600000000, -0.0010627800000000 ] - [ -0.0001184500000000, -0.0015401300000000, 0.0017163800000000 ] - [ 0.0018720300000000, -0.0006362500000000, -0.0003039800000000 ] - [ -0.0017704100000000, 0.0019025800000000, 0.0001186500000000 ] - [ -0.0001321800000000, 0.0005150700000000, 0.0077881800000000 ] - [ 0.0001032000000000, -0.0016553600000000, -0.0110240300000000 ] - [ 0.0018651600000000, -0.0003840000000000, 0.0035742800000000 ] - [ -0.0017683300000000, 0.0018977200000000, 0.0001102100000000 ] - [ 0.0001749100000000, -0.0000081800000000, 0.0002131300000000 ] - [ -0.0001740000000000, -0.0000479900000000, 0.0002683500000000 ] - [ 0.0000227000000000, 0.0001250300000000, 0.0005086000000000 ] - [ -0.0000174100000000, -0.0000738500000000, 0.0000835800000000 ] - [ 0.0037461200000000, 0.0007630300000000, 0.0026893200000000 ] - [ -0.0015924300000000, -0.0008805800000000, 0.0002626400000000 ] - [ -0.0032077700000000, 0.0059791200000000, -0.0070103400000000 ] - [ -0.0042471000000000, -0.0026484300000000, 0.0050860800000000 ] - [ 0.0039106500000000, 0.0004367200000000, -0.0018757800000000 ] - [ -0.0010570700000000, -0.0008489100000000, 0.0002691200000000 ] - [ -0.0051838100000000, 0.0072180900000000, 0.0098534600000000 ] - [ -0.0064491700000000, -0.0040182600000000, -0.0071089500000000 ] - [ 0.0004165900000000, -0.0000009000000000, 0.0002821400000000 ] - [ -0.0003930500000000, -0.0001646700000000, 0.0002683200000000 ] - [ 0.0000363800000000, 0.0003316400000000, -0.0000968900000000 ] - [ -0.0000623500000000, -0.0001643300000000, 0.0006206300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0194418400000000 ] - [ 0.0001597500000000, 0.0003263100000000, -0.0029242000000000 ] - [ -0.0003624700000000, -0.0000248100000000, -0.0029242000000000 ] - [ 0.0002027200000000, -0.0003015000000000, -0.0029242000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017293500000000 ] - [ -0.0000512800000000, -0.0001977400000000, 0.0006848900000000 ] - [ 0.0001968800000000, 0.0000544600000000, 0.0006848900000000 ] - [ -0.0001456100000000, 0.0001432800000000, 0.0006848900000000 ] - [ -0.0069804400000000, 0.0031135100000000, -0.0006208100000000 ] - [ 0.0061866000000000, 0.0044884900000000, -0.0006208100000000 ] - [ 0.0007938400000000, -0.0076020000000000, -0.0006208100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020638600000000 ] - [ 0.0000085000000000, -0.0000192500000000, 0.0010471700000000 ] - [ -0.0000209200000000, 0.0000022700000000, 0.0010471700000000 ] - [ 0.0000124200000000, 0.0000169900000000, 0.0010471700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003923700000000 ] - [ -0.0028882300000000, 0.0001128700000000, -0.0007020000000000 ] - [ 0.0070182800000000, 0.0046286400000000, -0.0061717600000000 ] - [ -0.0005521100000000, -0.0030586700000000, 0.0006716300000000 ] - [ 0.0000600100000000, 0.0007636300000000, 0.0000283800000000 ] - [ 0.0009300100000000, 0.0009760000000000, -0.0016044900000000 ] - [ -0.0002712100000000, 0.0001810500000000, -0.0018081500000000 ] - [ 0.0008036300000000, 0.0015378500000000, -0.0017186400000000 ] - [ 0.0002536700000000, 0.0002678100000000, -0.0007986000000000 ] - [ -0.0423502800000000, -0.0763615600000000, 0.1163103400000000 ] - [ -0.0007224500000000, 0.0002219500000000, 0.0032334700000000 ] - [ 0.0006586900000000, -0.0019382100000000, 0.0029843100000000 ] - [ -0.0006473100000000, -0.0026653300000000, 0.0040420500000000 ] - [ 0.0004301200000000, 0.0008488600000000, -0.0016719400000000 ] - [ 0.0004152700000000, 0.0006379100000000, -0.0013791900000000 ] - [ 0.0004681800000000, 0.0008661400000000, -0.0015368500000000 ] - [ 0.0003992500000000, 0.0009189000000000, -0.0015450700000000 ] - [ -0.0023728300000000, 0.0020074700000000, 0.0006716300000000 ] - [ 0.0015418700000000, 0.0024448500000000, -0.0007020000000000 ] - [ 0.0004993800000000, -0.0083923300000000, -0.0061717600000000 ] - [ 0.0006313200000000, -0.0004337800000000, 0.0000283800000000 ] - [ 0.0009300000000000, -0.0014648900000000, -0.0017186400000000 ] - [ 0.0003802400000000, -0.0012934100000000, -0.0016044900000000 ] - [ 0.0002924000000000, 0.0001443500000000, -0.0018081500000000 ] - [ 0.0001050900000000, -0.0003535900000000, -0.0007986000000000 ] - [ -0.0075176700000000, 0.0037636900000000, -0.0061717600000000 ] - [ 0.0029249400000000, 0.0010511900000000, 0.0006716300000000 ] - [ 0.0013463700000000, -0.0025577200000000, -0.0007020000000000 ] - [ -0.0006913300000000, -0.0003298500000000, 0.0000283800000000 ] - [ -0.0000211900000000, -0.0003254000000000, -0.0018081500000000 ] - [ -0.0017336300000000, -0.0000729600000000, -0.0017186400000000 ] - [ -0.0013102500000000, 0.0003174100000000, -0.0016044900000000 ] - [ -0.0003587600000000, 0.0000857800000000, -0.0007986000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3847524300000000 ] - [ 0.0000901400000000, 0.0004847600000000, 0.0074777600000000 ] - [ -0.0004648900000000, -0.0001643200000000, 0.0074777600000000 ] - [ 0.0003747500000000, -0.0003204400000000, 0.0074777600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042791400000000 ] - [ -0.0000226500000000, 0.0000006300000000, -0.0038769800000000 ] - [ 0.0000107800000000, -0.0000199300000000, -0.0038769800000000 ] - [ 0.0000118700000000, 0.0000193000000000, -0.0038769800000000 ] - [ -0.0020383400000000, 0.0002351900000000, -0.0047707300000000 ] - [ 0.0012228500000000, 0.0016476600000000, -0.0047707300000000 ] - [ 0.0008154900000000, -0.0018828500000000, -0.0047707300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018376300000000 ] - [ 0.0015783300000000, -0.0009407900000000, -0.0042333200000000 ] - [ -0.0016039100000000, -0.0008964800000000, -0.0042333200000000 ] - [ 0.0000255800000000, 0.0018372700000000, -0.0042333200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011953400000000 ] - [ -0.0449559100000000, 0.0748571900000000, 0.1163103400000000 ] - [ -0.0020078900000000, 0.0003986600000000, 0.0029843100000000 ] - [ -0.0019845800000000, 0.0018932500000000, 0.0040420500000000 ] - [ 0.0005534400000000, 0.0005146900000000, 0.0032334700000000 ] - [ 0.0005200700000000, -0.0007969200000000, -0.0016719400000000 ] - [ 0.0005160100000000, -0.0008385300000000, -0.0015368500000000 ] - [ 0.0005961700000000, -0.0008052100000000, -0.0015450700000000 ] - [ 0.0003448100000000, -0.0006785900000000, -0.0013791900000000 ] - [ 0.0873061900000000, 0.0015043600000000, 0.1163103400000000 ] - [ 0.0026319000000000, 0.0007720700000000, 0.0040420500000000 ] - [ 0.0001690100000000, -0.0007366400000000, 0.0032334700000000 ] - [ 0.0013491900000000, 0.0015395500000000, 0.0029843100000000 ] - [ -0.0009501900000000, -0.0000519400000000, -0.0016719400000000 ] - [ -0.0009954200000000, -0.0001136900000000, -0.0015450700000000 ] - [ -0.0007600800000000, 0.0000406800000000, -0.0013791900000000 ] - [ -0.0009841900000000, -0.0000276100000000, -0.0015368500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.7411849900000000 ] - [ 0.0001866300000000, -0.0012203300000000, -0.0113113700000000 ] - [ 0.0009635200000000, 0.0007718000000000, -0.0113113700000000 ] - [ -0.0011501600000000, 0.0004485400000000, -0.0113113700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058153700000000 ] - [ 0.0001374800000000, 0.0002419300000000, 0.0052317900000000 ] - [ -0.0002782500000000, -0.0000019000000000, 0.0052317900000000 ] - [ 0.0001407800000000, -0.0002400200000000, 0.0052317900000000 ] - [ 0.0111512700000000, -0.0024507400000000, 0.0061971200000000 ] - [ -0.0076980400000000, -0.0084319200000000, 0.0061971200000000 ] - [ -0.0034532400000000, 0.0108826500000000, 0.0061971200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021218300000000 ] - [ -0.0015903100000000, 0.0004397500000000, 0.0061919700000000 ] - [ 0.0011759900000000, 0.0011573700000000, 0.0061919700000000 ] - [ 0.0004143200000000, -0.0015971300000000, 0.0061919700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021436900000000 ] - [ -0.0000532500000000, -0.0007493400000000, 0.0023955700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020013400000000 ] - [ -0.0006223200000000, 0.0004207900000000, 0.0023955700000000 ] - [ 0.0006755700000000, 0.0003285500000000, 0.0023955700000000 ] - [ 0.0000575200000000, 0.0046812800000000, 0.0031788100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000305200000000 ] - [ 0.0040253500000000, -0.0023904500000000, 0.0031788100000000 ] - [ -0.0040828700000000, -0.0022908300000000, 0.0031788100000000 ] - [ 0.0006766500000000, -0.0106451100000000, -0.0042830900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032533600000000 ] - [ -0.0095572600000000, 0.0047365600000000, -0.0042830900000000 ] - [ 0.0088806100000000, 0.0059085500000000, -0.0042830900000000 ] - [ 0.0000008400000000, 0.0001152400000000, 0.0023259700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023145100000000 ] - [ 0.0000993800000000, -0.0000583500000000, 0.0023259700000000 ] - [ -0.0001002200000000, -0.0000568900000000, 0.0023259700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0212394200000000 ] - [ -0.0001598600000000, -0.0003250300000000, 0.0010251500000000 ] - [ 0.0003614100000000, 0.0000240800000000, 0.0010251500000000 ] - [ -0.0002015600000000, 0.0003009500000000, 0.0010251500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036370500000000 ] - [ 0.0000515500000000, 0.0002004200000000, -0.0025823600000000 ] - [ -0.0001993400000000, -0.0000555600000000, -0.0025823600000000 ] - [ 0.0001477900000000, -0.0001448600000000, -0.0025823600000000 ] - [ 0.0070352400000000, -0.0031263500000000, -0.0012181400000000 ] - [ -0.0062251200000000, -0.0045295200000000, -0.0012181400000000 ] - [ -0.0008101200000000, 0.0076558800000000, -0.0012181400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001875700000000 ] - [ -0.0000086300000000, 0.0000189900000000, -0.0029464300000000 ] - [ 0.0000207500000000, -0.0000020200000000, -0.0029464300000000 ] - [ -0.0000121300000000, -0.0000169600000000, -0.0029464300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022933900000000 ] - [ 0.0029897000000000, 0.0003632500000000, 0.0012132600000000 ] - [ -0.0068973600000000, -0.0041374800000000, 0.0066686000000000 ] - [ 0.0006575800000000, 0.0035347800000000, -0.0001615200000000 ] - [ 0.0000469200000000, -0.0002845500000000, 0.0004841900000000 ] - [ -0.0008264800000000, -0.0004943100000000, 0.0021146700000000 ] - [ 0.0003905200000000, 0.0003109900000000, 0.0023201200000000 ] - [ -0.0006962300000000, -0.0010577100000000, 0.0022278700000000 ] - [ -0.0001450800000000, 0.0002167500000000, 0.0013005600000000 ] - [ 0.0435061500000000, 0.0780842300000000, -0.1151999200000000 ] - [ 0.0010893500000000, 0.0001288200000000, -0.0027449000000000 ] - [ -0.0002878500000000, 0.0022668200000000, -0.0024921900000000 ] - [ 0.0010134700000000, 0.0030039800000000, -0.0035574800000000 ] - [ -0.0000700600000000, -0.0005206700000000, 0.0021844900000000 ] - [ -0.0000530800000000, -0.0003068000000000, 0.0018914600000000 ] - [ -0.0001054400000000, -0.0005327000000000, 0.0020478800000000 ] - [ -0.0000358200000000, -0.0005845100000000, 0.0020557000000000 ] - [ 0.0027324200000000, -0.0023368700000000, -0.0001615200000000 ] - [ -0.0011802600000000, -0.0027707800000000, 0.0012132600000000 ] - [ -0.0001344800000000, 0.0080420300000000, 0.0066686000000000 ] - [ -0.0002698900000000, 0.0001016500000000, 0.0004841900000000 ] - [ -0.0005678900000000, 0.0011318100000000, 0.0022278700000000 ] - [ -0.0000148400000000, 0.0009629100000000, 0.0021146700000000 ] - [ 0.0000740700000000, -0.0004936900000000, 0.0023201200000000 ] - [ 0.0002602500000000, 0.0000172700000000, 0.0013005600000000 ] - [ 0.0070318500000000, -0.0039045500000000, 0.0066686000000000 ] - [ -0.0033900000000000, -0.0011979100000000, -0.0001615200000000 ] - [ -0.0018094300000000, 0.0024075300000000, 0.0012132600000000 ] - [ 0.0002229700000000, 0.0001829100000000, 0.0004841900000000 ] - [ -0.0004645800000000, 0.0001827000000000, 0.0023201200000000 ] - [ 0.0012641200000000, -0.0000740900000000, 0.0022278700000000 ] - [ 0.0008413200000000, -0.0004686000000000, 0.0021146700000000 ] - [ -0.0001151700000000, -0.0002340100000000, 0.0013005600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3572559800000000 ] - [ -0.0000901300000000, -0.0004859300000000, -0.0078703700000000 ] - [ 0.0004658900000000, 0.0001649100000000, -0.0078703700000000 ] - [ -0.0003757600000000, 0.0003210200000000, -0.0078703700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039132600000000 ] - [ 0.0000227400000000, -0.0000012300000000, 0.0035045300000000 ] - [ -0.0000103100000000, 0.0000203100000000, 0.0035045300000000 ] - [ -0.0000124300000000, -0.0000190800000000, 0.0035045300000000 ] - [ 0.0020357200000000, -0.0002341000000000, 0.0044009700000000 ] - [ -0.0012205900000000, -0.0016459400000000, 0.0044009700000000 ] - [ -0.0008151300000000, 0.0018800300000000, 0.0044009700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014606600000000 ] - [ -0.0016015800000000, 0.0009513300000000, 0.0038651200000000 ] - [ 0.0016246600000000, 0.0009113400000000, 0.0038651200000000 ] - [ -0.0000230800000000, -0.0018626700000000, 0.0038651200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008040000000000 ] - [ 0.0458698500000000, -0.0767195400000000, -0.1151999200000000 ] - [ 0.0021070500000000, -0.0008841200000000, -0.0024921900000000 ] - [ 0.0020947900000000, -0.0023796800000000, -0.0035574800000000 ] - [ -0.0004331100000000, -0.0010078200000000, -0.0027449000000000 ] - [ -0.0004158800000000, 0.0003210000000000, 0.0021844900000000 ] - [ -0.0004086100000000, 0.0003576600000000, 0.0020478800000000 ] - [ -0.0004882900000000, 0.0003232700000000, 0.0020557000000000 ] - [ -0.0002391600000000, 0.0001993700000000, 0.0018914600000000 ] - [ -0.0893760000000000, -0.0013646800000000, -0.1151999200000000 ] - [ -0.0031082600000000, -0.0006243000000000, -0.0035574800000000 ] - [ -0.0006562400000000, 0.0008790000000000, -0.0027449000000000 ] - [ -0.0018192000000000, -0.0013827000000000, -0.0024921900000000 ] - [ 0.0004859400000000, 0.0001996600000000, 0.0021844900000000 ] - [ 0.0005241100000000, 0.0002612400000000, 0.0020557000000000 ] - [ 0.0002922400000000, 0.0001074400000000, 0.0018914600000000 ] - [ 0.0005140500000000, 0.0001750300000000, 0.0020478800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.7115188300000000 ] - [ -0.0001810700000000, 0.0012152700000000, 0.0115604100000000 ] - [ -0.0009619200000000, -0.0007644400000000, 0.0115604100000000 ] - [ 0.0011429900000000, -0.0004508200000000, 0.0115604100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056039300000000 ] - [ -0.0001368300000000, -0.0002415400000000, -0.0050174400000000 ] - [ 0.0002775900000000, 0.0000022700000000, -0.0050174400000000 ] - [ -0.0001407600000000, 0.0002392700000000, -0.0050174400000000 ] - [ -0.0111267800000000, 0.0024491000000000, -0.0059818900000000 ] - [ 0.0076843700000000, 0.0084115300000000, -0.0059818900000000 ] - [ 0.0034424100000000, -0.0108606300000000, -0.0059818900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019114000000000 ] - [ 0.0016073200000000, -0.0004428400000000, -0.0059863400000000 ] - [ -0.0011871700000000, -0.0011705600000000, -0.0059863400000000 ] - [ -0.0004201500000000, 0.0016134000000000, -0.0059863400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018948300000000 ] - [ 0.0000532600000000, 0.0007484400000000, -0.0018685500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014739500000000 ] - [ 0.0006215400000000, -0.0004203400000000, -0.0018685500000000 ] - [ -0.0006748000000000, -0.0003280900000000, -0.0018685500000000 ] - [ -0.0000617500000000, -0.0047278900000000, -0.0026420900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005848900000000 ] - [ -0.0040636000000000, 0.0024174200000000, -0.0026420900000000 ] - [ 0.0041253500000000, 0.0023104700000000, -0.0026420900000000 ] - [ -0.0006824900000000, 0.0105851900000000, 0.0048181200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037841800000000 ] - [ 0.0095082900000000, -0.0047015500000000, 0.0048181200000000 ] - [ -0.0088258000000000, -0.0058836500000000, 0.0048181200000000 ] - [ -0.0000008200000000, -0.0001169900000000, -0.0017987100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017877000000000 ] - [ -0.0001009100000000, 0.0000592100000000, -0.0017987100000000 ] - [ 0.0001017300000000, 0.0000577800000000, -0.0017987100000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015479200000000, 0.0003210200000000, -0.0009460200000000 ] - [ 0.0011768400000000, -0.0002696200000000, -0.0009442700000000 ] - [ 0.0004337200000000, -0.0011013500000000, -0.0022598900000000 ] - [ 0.0006761700000000, 0.0013291800000000, 0.0003655400000000 ] - [ -0.0000108600000000, 0.0000226200000000, -0.0008837700000000 ] - [ 0.0000219200000000, 0.0000224700000000, -0.0009438200000000 ] - [ -0.0000027200000000, 0.0000161000000000, -0.0005316800000000 ] - [ -0.0000009300000000, 0.0000264700000000, -0.0014193700000000 ] - [ 0.0000154000000000, 0.0000481000000000, -0.0009994800000000 ] - [ 0.0000271600000000, -0.0000231500000000, -0.0008843100000000 ] - [ 0.0000777000000000, 0.0000346000000000, -0.0009447000000000 ] - [ -0.0000402200000000, 0.0000024900000000, -0.0009506200000000 ] - [ 0.0022045800000000, 0.0023523600000000, 0.0016697300000000 ] - [ 0.0023431400000000, -0.0022682000000000, -0.0034823900000000 ] - [ 0.0008070900000000, 0.0002271500000000, -0.0009442100000000 ] - [ -0.0017257300000000, -0.0000910700000000, -0.0010033200000000 ] - [ -0.0015491700000000, -0.0019010000000000, 0.0021654100000000 ] - [ 0.0007903200000000, 0.0026900000000000, -0.0014946200000000 ] - [ -0.0008411900000000, -0.0004510100000000, 0.0002298200000000 ] - [ 0.0023735300000000, 0.0014235400000000, -0.0000959600000000 ] - [ 0.0000272400000000, 0.0001421700000000, 0.0002657500000000 ] - [ 0.0000870600000000, 0.0003573600000000, 0.0002319700000000 ] - [ -0.0001671200000000, 0.0001326500000000, 0.0003785000000000 ] - [ 0.0002497800000000, 0.0003323700000000, 0.0001483000000000 ] - [ 0.0002073500000000, 0.0001684500000000, 0.0002618700000000 ] - [ 0.0001558400000000, 0.0001577600000000, 0.0002596200000000 ] - [ 0.0001380000000000, 0.0001446900000000, 0.0003937600000000 ] - [ 0.0002293100000000, 0.0001782700000000, 0.0001114200000000 ] - [ 0.0005817800000000, -0.0005234000000000, 0.0001434200000000 ] - [ 0.0000233100000000, 0.0004519700000000, 0.0003203400000000 ] - [ -0.0011785900000000, 0.0012860100000000, -0.0014588000000000 ] - [ 0.0012649000000000, -0.0017776900000000, 0.0002616300000000 ] - [ -0.0013301900000000, -0.0000501000000000, 0.0022202000000000 ] - [ 0.0005380600000000, 0.0006946600000000, -0.0007661400000000 ] - [ 0.0002722400000000, -0.0005529900000000, 0.0002465600000000 ] - [ 0.0002567700000000, 0.0005573100000000, 0.0001385900000000 ] - [ 0.0001679700000000, -0.0003272900000000, 0.0001243900000000 ] - [ 0.0001875000000000, -0.0000138000000000, 0.0003903900000000 ] - [ 0.0000881500000000, -0.0002187000000000, 0.0002634200000000 ] - [ 0.0002735300000000, -0.0001868600000000, 0.0002125500000000 ] - [ 0.0014274800000000, -0.0007187500000000, 0.0015868300000000 ] - [ -0.0034974200000000, 0.0006771600000000, -0.0015427900000000 ] - [ -0.0009134800000000, 0.0002432600000000, 0.0002861100000000 ] - [ 0.0013813300000000, -0.0007329600000000, 0.0000461900000000 ] - [ -0.0001951300000000, -0.0001144100000000, 0.0002223600000000 ] - [ -0.0002815000000000, -0.0000275100000000, 0.0002809700000000 ] - [ -0.0004498100000000, -0.0000416700000000, 0.0001191300000000 ] - [ 0.0000064700000000, -0.0001347700000000, 0.0004043800000000 ] - [ 0.0003149200000000, -0.0000554700000000, -0.0001385700000000 ] - [ -0.0002700200000000, 0.0000501800000000, -0.0001956600000000 ] - [ -0.0000109000000000, 0.0001699400000000, 0.0003490700000000 ] - [ -0.0000432800000000, -0.0002260000000000, -0.0008052300000000 ] - [ 0.0006124500000000, -0.0004998800000000, -0.0006109900000000 ] - [ -0.0002591500000000, 0.0001699600000000, -0.0001984300000000 ] - [ -0.0003782300000000, 0.0003513400000000, -0.0020011200000000 ] - [ -0.0006217700000000, -0.0009427100000000, 0.0020252300000000 ] - [ -0.0000101600000000, -0.0008602100000000, 0.0024350000000000 ] - [ -0.0004105900000000, 0.0012906500000000, -0.0026141900000000 ] - [ -0.0004028700000000, -0.0001453800000000, -0.0001965000000000 ] - [ 0.0016508500000000, 0.0004190900000000, -0.0004345500000000 ] - [ 0.0000098300000000, -0.0000456800000000, -0.0002436500000000 ] - [ -0.0000148000000000, 0.0000550200000000, -0.0001542500000000 ] - [ -0.0000781700000000, -0.0000374200000000, -0.0001980000000000 ] - [ 0.0000846100000000, 0.0000258200000000, -0.0001925300000000 ] - [ 0.0001334200000000, -0.0002998500000000, 0.0002668900000000 ] - [ -0.0000478200000000, -0.0001687500000000, 0.0002582000000000 ] - [ -0.0000302600000000, -0.0000987800000000, 0.0003999000000000 ] - [ 0.0001384000000000, -0.0003972200000000, 0.0000993000000000 ] - [ 0.0025431200000000, -0.0008161700000000, 0.0003703900000000 ] - [ -0.0010891300000000, 0.0004498400000000, 0.0006713400000000 ] - [ -0.0010103000000000, 0.0010285700000000, 0.0001420500000000 ] - [ -0.0001010700000000, -0.0021130000000000, 0.0009573300000000 ] - [ -0.0001081900000000, 0.0000928600000000, 0.0002690600000000 ] - [ -0.0003775100000000, 0.0000374100000000, 0.0002421800000000 ] - [ -0.0001207500000000, 0.0000761000000000, 0.0003828800000000 ] - [ -0.0003994700000000, 0.0000476000000000, 0.0000985600000000 ] - [ 0.0015789300000000, 0.0007370500000000, 0.0012490100000000 ] - [ -0.0012472700000000, -0.0002937200000000, -0.0002329100000000 ] - [ 0.0004188100000000, -0.0000237500000000, 0.0002110600000000 ] - [ -0.0022793200000000, -0.0009139700000000, 0.0004691200000000 ] - [ -0.0001698400000000, 0.0000301400000000, 0.0000594200000000 ] - [ 0.0001803000000000, -0.0000507100000000, 0.0001116500000000 ] - [ -0.0000168600000000, -0.0000971200000000, -0.0005059300000000 ] - [ 0.0000201700000000, 0.0000984100000000, 0.0007893200000000 ] - [ -0.0037332700000000, 0.0019384300000000, 0.0001656300000000 ] - [ 0.0016007900000000, -0.0008740900000000, 0.0001153800000000 ] - [ 0.0031871800000000, -0.0032806800000000, 0.0041692400000000 ] - [ 0.0042499400000000, 0.0053706900000000, -0.0039760800000000 ] - [ 0.0051582600000000, 0.0048459400000000, -0.0094531800000000 ] - [ 0.0064465800000000, -0.0064013300000000, 0.0089241800000000 ] - [ 0.0010532400000000, 0.0008396200000000, 0.0001121300000000 ] - [ -0.0039074300000000, -0.0019156000000000, 0.0008155700000000 ] - [ -0.0000430300000000, 0.0002228400000000, 0.0002127200000000 ] - [ 0.0000571700000000, -0.0002728900000000, 0.0000120500000000 ] - [ 0.0003870000000000, 0.0001664100000000, 0.0001135000000000 ] - [ -0.0004228800000000, -0.0001089400000000, 0.0001132100000000 ] - [ -0.0195606600000000, -0.0001218800000000, 0.0002664200000000 ] - [ 0.0026013900000000, 0.0000129000000000, 0.0002645200000000 ] - [ 0.0001756700000000, -0.0014118100000000, -0.0000828700000000 ] - [ 0.0001564100000000, 0.0013998100000000, 0.0006228800000000 ] - [ -0.0000629000000000, -0.0000002500000000, 0.0002680400000000 ] - [ 0.0000621100000000, -0.0000052000000000, 0.0002683900000000 ] - [ -0.0000035800000000, -0.0000333400000000, 0.0002698000000000 ] - [ 0.0000050900000000, 0.0000376400000000, 0.0002661100000000 ] - [ -0.0009029900000000, -0.0000160100000000, 0.0002709900000000 ] - [ 0.0006639200000000, 0.0000448800000000, 0.0002671200000000 ] - [ 0.0000548900000000, -0.0003742000000000, 0.0005016900000000 ] - [ -0.0000032700000000, 0.0003620100000000, 0.0000342200000000 ] - [ -0.0009030900000000, -0.0000145100000000, 0.0002652100000000 ] - [ 0.0006639500000000, -0.0000237400000000, 0.0002780200000000 ] - [ -0.0000034300000000, -0.0003404500000000, 0.0003722100000000 ] - [ 0.0000552500000000, 0.0003956600000000, 0.0001554500000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015577300000000, -0.0002749700000000, -0.0009404400000000 ] - [ -0.0011692200000000, 0.0003255000000000, -0.0009451100000000 ] - [ -0.0004329200000000, 0.0011453300000000, 0.0003626500000000 ] - [ -0.0006660200000000, -0.0012856400000000, -0.0022636300000000 ] - [ 0.0000182800000000, 0.0000271300000000, -0.0010088800000000 ] - [ -0.0000143800000000, 0.0000277800000000, -0.0009443800000000 ] - [ 0.0000101500000000, 0.0000341100000000, -0.0013583600000000 ] - [ 0.0000087900000000, 0.0000236200000000, -0.0004690900000000 ] - [ 0.0000241100000000, -0.0000164400000000, -0.0008909100000000 ] - [ 0.0000124000000000, 0.0000546500000000, -0.0010053300000000 ] - [ -0.0000385100000000, -0.0000027900000000, -0.0009454300000000 ] - [ 0.0000798500000000, 0.0000293500000000, -0.0009394800000000 ] - [ -0.0021548400000000, -0.0022976000000000, -0.0035365500000000 ] - [ -0.0023174400000000, 0.0023225700000000, 0.0016188700000000 ] - [ -0.0007679500000000, -0.0001995200000000, -0.0009447600000000 ] - [ 0.0017668500000000, 0.0001401800000000, -0.0008999400000000 ] - [ 0.0016538400000000, 0.0023768500000000, -0.0016514500000000 ] - [ -0.0006989500000000, -0.0022250100000000, 0.0020187900000000 ] - [ 0.0009451900000000, 0.0009362700000000, 0.0002836300000000 ] - [ -0.0022712200000000, -0.0009617500000000, 0.0005888800000000 ] - [ 0.0000748700000000, 0.0003387300000000, 0.0002444500000000 ] - [ 0.0000121200000000, 0.0001212100000000, 0.0002801200000000 ] - [ 0.0002672700000000, 0.0003475100000000, 0.0001326800000000 ] - [ -0.0001500000000000, 0.0001460500000000, 0.0003629600000000 ] - [ 0.0001600300000000, 0.0001617600000000, 0.0002478400000000 ] - [ 0.0002085700000000, 0.0001666100000000, 0.0002519100000000 ] - [ 0.0002249100000000, 0.0001793200000000, 0.0001214600000000 ] - [ 0.0001365300000000, 0.0001532400000000, 0.0003990000000000 ] - [ -0.0002201400000000, 0.0008572200000000, 0.0003677200000000 ] - [ 0.0003414900000000, -0.0001312400000000, 0.0001925700000000 ] - [ 0.0015473700000000, -0.0009395200000000, 0.0019485700000000 ] - [ -0.0009960500000000, 0.0020875200000000, 0.0003544900000000 ] - [ 0.0016869600000000, -0.0003324500000000, -0.0017090300000000 ] - [ -0.0002442700000000, -0.0010369600000000, 0.0012159400000000 ] - [ 0.0000838200000000, 0.0001883600000000, 0.0002507400000000 ] - [ 0.0001035900000000, -0.0009443600000000, 0.0003493900000000 ] - [ 0.0001887300000000, -0.0000415700000000, 0.0003714400000000 ] - [ 0.0001699100000000, -0.0003565500000000, 0.0001050700000000 ] - [ 0.0002699300000000, -0.0001521900000000, 0.0002319400000000 ] - [ 0.0000826600000000, -0.0001822700000000, 0.0002828200000000 ] - [ -0.0018463500000000, 0.0005701100000000, -0.0010813100000000 ] - [ 0.0030383000000000, -0.0008399100000000, 0.0020627100000000 ] - [ 0.0004507800000000, -0.0004007400000000, 0.0002272000000000 ] - [ -0.0018599300000000, 0.0005729700000000, 0.0004616300000000 ] - [ -0.0002621300000000, -0.0000459200000000, 0.0002923300000000 ] - [ -0.0001795500000000, -0.0001318200000000, 0.0002316200000000 ] - [ -0.0000075000000000, -0.0001176700000000, 0.0003957600000000 ] - [ -0.0004649100000000, -0.0000253200000000, 0.0001090700000000 ] - [ -0.0003169400000000, 0.0000543100000000, -0.0002544700000000 ] - [ 0.0002693400000000, -0.0000515800000000, -0.0001971100000000 ] - [ 0.0000121600000000, -0.0001673600000000, -0.0007500500000000 ] - [ 0.0000392200000000, 0.0002269600000000, 0.0004087400000000 ] - [ -0.0006182200000000, 0.0005047700000000, 0.0002262300000000 ] - [ 0.0002580400000000, -0.0001723800000000, -0.0001986300000000 ] - [ 0.0003885500000000, -0.0003458100000000, 0.0016093200000000 ] - [ 0.0006201500000000, 0.0009407500000000, -0.0024222900000000 ] - [ 0.0001418900000000, 0.0009240400000000, -0.0028486400000000 ] - [ 0.0002981000000000, -0.0012349900000000, 0.0022098800000000 ] - [ 0.0004046000000000, 0.0001481500000000, -0.0001962400000000 ] - [ -0.0016517500000000, -0.0004336800000000, 0.0000246100000000 ] - [ -0.0000093800000000, 0.0000442500000000, -0.0001502200000000 ] - [ 0.0000149300000000, -0.0000558900000000, -0.0002400800000000 ] - [ 0.0000783500000000, 0.0000370700000000, -0.0001985400000000 ] - [ -0.0000843700000000, -0.0000272500000000, -0.0002025400000000 ] - [ -0.0000445200000000, -0.0001745400000000, 0.0002486500000000 ] - [ 0.0001385300000000, -0.0003073600000000, 0.0002558900000000 ] - [ 0.0001271800000000, -0.0003851400000000, 0.0001119900000000 ] - [ -0.0000462200000000, -0.0000844400000000, 0.0004140200000000 ] - [ -0.0024590500000000, 0.0003578200000000, 0.0001540700000000 ] - [ 0.0011838100000000, -0.0009339200000000, -0.0001613400000000 ] - [ 0.0011127100000000, -0.0015049400000000, 0.0003672800000000 ] - [ 0.0001873600000000, 0.0016406000000000, -0.0004469500000000 ] - [ -0.0003915200000000, 0.0000301300000000, 0.0002266700000000 ] - [ -0.0001221400000000, 0.0000863400000000, 0.0002524900000000 ] - [ -0.0003812000000000, 0.0000505100000000, 0.0001129200000000 ] - [ -0.0000951600000000, 0.0000769600000000, 0.0004006200000000 ] - [ -0.0020862300000000, -0.0006119800000000, -0.0007550500000000 ] - [ 0.0007472000000000, 0.0004141900000000, 0.0007270100000000 ] - [ -0.0008754500000000, 0.0001197500000000, 0.0003349000000000 ] - [ 0.0017775500000000, 0.0010408800000000, 0.0000190900000000 ] - [ 0.0001786700000000, -0.0000415500000000, 0.0001684400000000 ] - [ -0.0001698400000000, 0.0000439800000000, 0.0001149400000000 ] - [ 0.0000261200000000, 0.0000937200000000, 0.0007383100000000 ] - [ -0.0000129900000000, -0.0001062000000000, -0.0005598300000000 ] - [ 0.0037646000000000, -0.0019756300000000, 0.0000499300000000 ] - [ -0.0015895300000000, 0.0008777400000000, 0.0001174700000000 ] - [ -0.0032312500000000, 0.0032343400000000, -0.0039177000000000 ] - [ -0.0042421900000000, -0.0053811300000000, 0.0042346700000000 ] - [ -0.0051632300000000, -0.0047713000000000, 0.0096156300000000 ] - [ -0.0064964800000000, 0.0064485800000000, -0.0087803400000000 ] - [ -0.0010622500000000, -0.0008459600000000, 0.0001143000000000 ] - [ 0.0039174300000000, 0.0019701800000000, -0.0005427400000000 ] - [ 0.0000293300000000, -0.0002190400000000, 0.0000151100000000 ] - [ -0.0000660000000000, 0.0002774700000000, 0.0002165400000000 ] - [ -0.0003996700000000, -0.0001624700000000, 0.0001157100000000 ] - [ 0.0004114200000000, 0.0001139500000000, 0.0001144400000000 ] - [ 0.0196887400000000, -0.0001217800000000, 0.0002648500000000 ] - [ -0.0026021200000000, -0.0000121400000000, 0.0002711300000000 ] - [ -0.0001779800000000, 0.0014131200000000, 0.0006183600000000 ] - [ -0.0001540600000000, -0.0014004300000000, -0.0000877400000000 ] - [ 0.0000635000000000, -0.0000004400000000, 0.0002671000000000 ] - [ -0.0000617300000000, 0.0000045100000000, 0.0002667100000000 ] - [ 0.0000040100000000, 0.0000327300000000, 0.0002652900000000 ] - [ -0.0000043600000000, -0.0000382300000000, 0.0002694100000000 ] - [ 0.0009036000000000, 0.0000141000000000, 0.0002700600000000 ] - [ -0.0006646700000000, -0.0000448900000000, 0.0002654900000000 ] - [ -0.0000575100000000, 0.0003758200000000, 0.0000335700000000 ] - [ 0.0000034100000000, -0.0003612100000000, 0.0005013500000000 ] - [ 0.0009035400000000, 0.0000157500000000, 0.0002643000000000 ] - [ -0.0006646900000000, 0.0000241400000000, 0.0002596600000000 ] - [ 0.0000032000000000, 0.0003406100000000, 0.0001630100000000 ] - [ -0.0000572500000000, -0.0003963200000000, 0.0003801700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000923900000000, -0.0015911900000000, -0.0000998000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005911900000000 ] - [ -0.0014242100000000, 0.0007155800000000, -0.0000998000000000 ] - [ 0.0013318200000000, 0.0008756100000000, -0.0000998000000000 ] - [ 0.0000036500000000, 0.0000580700000000, -0.0001261400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006240300000000 ] - [ 0.0000484600000000, -0.0000322000000000, -0.0001261400000000 ] - [ -0.0000521100000000, -0.0000258700000000, -0.0001261400000000 ] - [ -0.0000472100000000, -0.0000274500000000, -0.0002149800000000 ] - [ 0.0000473700000000, -0.0000271600000000, -0.0002149800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002697500000000 ] - [ -0.0000001600000000, 0.0000546100000000, -0.0002149800000000 ] - [ 0.0026161000000000, 0.0015253400000000, -0.0023496000000000 ] - [ -0.0026290400000000, 0.0015029400000000, -0.0023496000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023046600000000 ] - [ 0.0000129400000000, -0.0030282800000000, -0.0023496000000000 ] - [ 0.0017750400000000, 0.0013466400000000, 0.0010010000000000 ] - [ -0.0009443900000000, 0.0017803500000000, 0.0009099700000000 ] - [ -0.0004133200000000, -0.0001940800000000, 0.0010339200000000 ] - [ -0.0011271900000000, -0.0025274200000000, 0.0026892800000000 ] - [ 0.0000498400000000, 0.0003217600000000, -0.0003171000000000 ] - [ 0.0003209300000000, 0.0004024100000000, -0.0004485700000000 ] - [ 0.0002546900000000, 0.0004368400000000, -0.0004436100000000 ] - [ 0.0002618600000000, 0.0006625900000000, -0.0005788500000000 ] - [ 0.0003221400000000, 0.0005450100000000, -0.0004614300000000 ] - [ 0.0002658900000000, 0.0003657300000000, -0.0003631800000000 ] - [ 0.0003390000000000, 0.0004450000000000, -0.0004555700000000 ] - [ 0.0001576800000000, 0.0003155100000000, -0.0004886000000000 ] - [ -0.0000720100000000, -0.0023371000000000, 0.0008360200000000 ] - [ 0.0001654000000000, 0.0003186600000000, 0.0007724000000000 ] - [ -0.0019590700000000, -0.0003108200000000, 0.0003318900000000 ] - [ 0.0001540700000000, 0.0019093800000000, 0.0021881000000000 ] - [ 0.0020140200000000, -0.0000723100000000, 0.0009099700000000 ] - [ -0.0016252100000000, 0.0022398900000000, 0.0026892800000000 ] - [ 0.0000385800000000, 0.0004549900000000, 0.0010339200000000 ] - [ 0.0002787000000000, -0.0022105500000000, 0.0010010000000000 ] - [ 0.0001880400000000, -0.0004791400000000, -0.0004485700000000 ] - [ 0.0004428900000000, -0.0005580700000000, -0.0005788500000000 ] - [ 0.0002509700000000, -0.0004389900000000, -0.0004436100000000 ] - [ 0.0002537300000000, -0.0002040400000000, -0.0003171000000000 ] - [ 0.0027524000000000, 0.0002875300000000, 0.0026892800000000 ] - [ -0.0020537500000000, 0.0008639100000000, 0.0010010000000000 ] - [ 0.0003747400000000, -0.0002609000000000, 0.0010339200000000 ] - [ -0.0010696300000000, -0.0017080400000000, 0.0009099700000000 ] - [ -0.0007047500000000, -0.0001045200000000, -0.0005788500000000 ] - [ -0.0003035700000000, -0.0001177100000000, -0.0003171000000000 ] - [ -0.0005056600000000, 0.0000021500000000, -0.0004436100000000 ] - [ -0.0005089600000000, 0.0000767200000000, -0.0004485700000000 ] - [ -0.0000346200000000, 0.0003015900000000, -0.0017207900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014262000000000 ] - [ 0.0002784900000000, -0.0001208200000000, -0.0017207900000000 ] - [ -0.0002438800000000, -0.0001807700000000, -0.0017207900000000 ] - [ 0.0004784400000000, -0.0010555700000000, -0.0019537200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000447700000000 ] - [ -0.0011533700000000, 0.0001134400000000, -0.0019537200000000 ] - [ 0.0006749300000000, 0.0009421300000000, -0.0019537200000000 ] - [ 0.0010810900000000, 0.0003172700000000, 0.0047665800000000 ] - [ -0.0008153100000000, 0.0007776200000000, 0.0047665800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024091800000000 ] - [ -0.0002657800000000, -0.0010948800000000, 0.0047665800000000 ] - [ -0.0000545800000000, -0.0000289800000000, -0.0016795200000000 ] - [ 0.0000523900000000, -0.0000327800000000, -0.0016795200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016726000000000 ] - [ 0.0000021900000000, 0.0000617600000000, -0.0016795200000000 ] - [ 0.0001944000000000, -0.0002943100000000, -0.0004886000000000 ] - [ 0.0001837800000000, -0.0004131300000000, -0.0003631800000000 ] - [ 0.0003109200000000, -0.0005514900000000, -0.0004614300000000 ] - [ 0.0002158800000000, -0.0005160800000000, -0.0004555700000000 ] - [ 0.0015765400000000, -0.0010881200000000, 0.0021881000000000 ] - [ 0.0001932700000000, -0.0003025800000000, 0.0007724000000000 ] - [ -0.0019879800000000, 0.0012309100000000, 0.0008360200000000 ] - [ 0.0007103600000000, 0.0018520200000000, 0.0003318900000000 ] - [ -0.0005548800000000, 0.0000710900000000, -0.0004555700000000 ] - [ -0.0004496700000000, 0.0000474100000000, -0.0003631800000000 ] - [ -0.0003520800000000, -0.0000212000000000, -0.0004886000000000 ] - [ -0.0006330600000000, 0.0000064800000000, -0.0004614300000000 ] - [ 0.0012487200000000, -0.0015412000000000, 0.0003318900000000 ] - [ -0.0003586700000000, -0.0000160900000000, 0.0007724000000000 ] - [ -0.0017306100000000, -0.0008212600000000, 0.0021881000000000 ] - [ 0.0020599900000000, 0.0011061900000000, 0.0008360200000000 ] - [ 0.0000537000000000, -0.0002448400000000, 0.0022472200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018546100000000 ] - [ -0.0002388900000000, 0.0000759200000000, 0.0022472200000000 ] - [ 0.0001851900000000, 0.0001689200000000, 0.0022472200000000 ] - [ -0.0024173800000000, 0.0070010200000000, 0.0030315800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001943400000000 ] - [ 0.0072717400000000, -0.0014070000000000, 0.0030315800000000 ] - [ -0.0048543700000000, -0.0055940200000000, 0.0030315800000000 ] - [ -0.0095363500000000, -0.0030366800000000, -0.0044108900000000 ] - [ 0.0073980200000000, -0.0067403800000000, -0.0044108900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034042400000000 ] - [ 0.0021383300000000, 0.0097770600000000, -0.0044108900000000 ] - [ 0.0003669400000000, 0.0001957800000000, 0.0021780700000000 ] - [ -0.0003530200000000, 0.0002198900000000, 0.0021780700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021664700000000 ] - [ -0.0000139200000000, -0.0004156700000000, 0.0021780700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0233183400000000 ] - [ -0.0000039100000000, 0.0004082400000000, -0.0016521700000000 ] - [ -0.0003515900000000, -0.0002075000000000, -0.0016521700000000 ] - [ 0.0003555000000000, -0.0002007400000000, -0.0016521700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011358700000000 ] - [ 0.0000004300000000, -0.0000022900000000, 0.0010524600000000 ] - [ 0.0000017700000000, 0.0000015200000000, 0.0010524600000000 ] - [ -0.0000022000000000, 0.0000007700000000, 0.0010524600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027741200000000 ] - [ 0.0000089400000000, 0.0001255200000000, 0.0008152000000000 ] - [ -0.0001131700000000, -0.0000550200000000, 0.0008152000000000 ] - [ 0.0001042300000000, -0.0000705000000000, 0.0008152000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027968800000000 ] - [ 0.0000002800000000, 0.0002703000000000, 0.0008151500000000 ] - [ -0.0002342300000000, -0.0001349100000000, 0.0008151500000000 ] - [ 0.0002339500000000, -0.0001353900000000, 0.0008151500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000917000000000, 0.0015991600000000, -0.0017894500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012961700000000 ] - [ 0.0014307600000000, -0.0007201700000000, -0.0017894500000000 ] - [ -0.0013390600000000, -0.0008789900000000, -0.0017894500000000 ] - [ -0.0000037100000000, -0.0000575200000000, -0.0017657400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012689600000000 ] - [ -0.0000479600000000, 0.0000319800000000, -0.0017657400000000 ] - [ 0.0000516700000000, 0.0000255400000000, -0.0017657400000000 ] - [ 0.0000480200000000, 0.0000277100000000, -0.0016748600000000 ] - [ -0.0000480000000000, 0.0000277300000000, -0.0016748600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016191800000000 ] - [ -0.0000000100000000, -0.0000554400000000, -0.0016748600000000 ] - [ -0.0026091400000000, -0.0015209100000000, 0.0004426800000000 ] - [ 0.0026217100000000, -0.0014991300000000, 0.0004426800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004102600000000 ] - [ -0.0000125700000000, 0.0030200300000000, 0.0004426800000000 ] - [ -0.0016672200000000, -0.0008645500000000, -0.0005027500000000 ] - [ 0.0010634100000000, -0.0013024900000000, -0.0004138600000000 ] - [ 0.0005224600000000, 0.0006732400000000, -0.0005301000000000 ] - [ 0.0012661700000000, 0.0029314100000000, -0.0022969700000000 ] - [ 0.0000611900000000, 0.0001634100000000, 0.0008209000000000 ] - [ -0.0002091400000000, 0.0000804100000000, 0.0009529800000000 ] - [ -0.0001447000000000, 0.0000442400000000, 0.0009477400000000 ] - [ -0.0001523800000000, -0.0001796700000000, 0.0010834900000000 ] - [ 0.0000434600000000, -0.0002026700000000, 0.0009642700000000 ] - [ 0.0000938200000000, -0.0000327200000000, 0.0008667600000000 ] - [ 0.0000205200000000, -0.0001102200000000, 0.0009629400000000 ] - [ 0.0002068300000000, 0.0000207000000000, 0.0009951100000000 ] - [ 0.0004314600000000, 0.0026630700000000, -0.0003285400000000 ] - [ 0.0001970800000000, 0.0000185500000000, -0.0002647900000000 ] - [ 0.0023144400000000, 0.0006505000000000, 0.0001745500000000 ] - [ 0.0000799700000000, -0.0015981100000000, -0.0015491200000000 ] - [ -0.0016596900000000, -0.0002697000000000, -0.0004138600000000 ] - [ 0.0019055900000000, -0.0025622400000000, -0.0022969700000000 ] - [ 0.0003218200000000, -0.0007890900000000, -0.0005301000000000 ] - [ 0.0000848900000000, 0.0018761300000000, -0.0005027500000000 ] - [ 0.0001742100000000, 0.0001409200000000, 0.0009529800000000 ] - [ -0.0000794100000000, 0.0002218000000000, 0.0010834900000000 ] - [ 0.0001106600000000, 0.0001032000000000, 0.0009477400000000 ] - [ 0.0001109200000000, -0.0001347000000000, 0.0008209000000000 ] - [ -0.0031717600000000, -0.0003691700000000, -0.0022969700000000 ] - [ 0.0015823400000000, -0.0010115800000000, -0.0005027500000000 ] - [ -0.0008442800000000, 0.0001158400000000, -0.0005301000000000 ] - [ 0.0005962800000000, 0.0015721900000000, -0.0004138600000000 ] - [ 0.0002317900000000, -0.0000421200000000, 0.0010834900000000 ] - [ -0.0001721100000000, -0.0000287200000000, 0.0008209000000000 ] - [ 0.0000340400000000, -0.0001474400000000, 0.0009477400000000 ] - [ 0.0000349300000000, -0.0002213300000000, 0.0009529800000000 ] - [ 0.0000335900000000, -0.0003042000000000, 0.0013325700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010475900000000 ] - [ -0.0002802400000000, 0.0001230100000000, 0.0013325700000000 ] - [ 0.0002466500000000, 0.0001811900000000, 0.0013325700000000 ] - [ -0.0004809000000000, 0.0010544400000000, 0.0015717200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003403700000000 ] - [ 0.0011536200000000, -0.0001107500000000, 0.0015717200000000 ] - [ -0.0006727200000000, -0.0009436900000000, 0.0015717200000000 ] - [ -0.0010791900000000, -0.0003127700000000, -0.0051811900000000 ] - [ 0.0008104700000000, -0.0007782200000000, -0.0051811900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027900100000000 ] - [ 0.0002687300000000, 0.0010910000000000, -0.0051811900000000 ] - [ 0.0000535700000000, 0.0000286000000000, 0.0012912500000000 ] - [ -0.0000515600000000, 0.0000321000000000, 0.0012912500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012906400000000 ] - [ -0.0000020200000000, -0.0000607000000000, 0.0012912500000000 ] - [ -0.0000854900000000, -0.0001894700000000, 0.0009951100000000 ] - [ -0.0000752500000000, -0.0000648900000000, 0.0008667600000000 ] - [ -0.0001972500000000, 0.0000636900000000, 0.0009642700000000 ] - [ -0.0001057200000000, 0.0000373400000000, 0.0009629400000000 ] - [ -0.0014239900000000, 0.0007298000000000, -0.0015491200000000 ] - [ -0.0000824800000000, -0.0001799600000000, -0.0002647900000000 ] - [ 0.0020905600000000, -0.0017051900000000, -0.0003285400000000 ] - [ -0.0005938700000000, -0.0023296100000000, 0.0001745500000000 ] - [ 0.0000851900000000, 0.0000728800000000, 0.0009629400000000 ] - [ -0.0000185700000000, 0.0000976100000000, 0.0008667600000000 ] - [ -0.0001213400000000, 0.0001687700000000, 0.0009951100000000 ] - [ 0.0001537800000000, 0.0001389700000000, 0.0009642700000000 ] - [ -0.0017205700000000, 0.0016791200000000, 0.0001745500000000 ] - [ -0.0001146100000000, 0.0001614000000000, -0.0002647900000000 ] - [ 0.0013440200000000, 0.0008683100000000, -0.0015491200000000 ] - [ -0.0025220200000000, -0.0009578800000000, -0.0003285400000000 ] - [ -0.0000565500000000, 0.0002450100000000, -0.0020190900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016254200000000 ] - [ 0.0002404600000000, -0.0000735300000000, -0.0020190900000000 ] - [ -0.0001839100000000, -0.0001714800000000, -0.0020190900000000 ] - [ 0.0024274900000000, -0.0069765900000000, -0.0027935700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004185100000000 ] - [ -0.0072556500000000, 0.0013860300000000, -0.0027935700000000 ] - [ 0.0048281600000000, 0.0055905600000000, -0.0027935700000000 ] - [ 0.0095675800000000, 0.0030582000000000, 0.0046892000000000 ] - [ -0.0074322700000000, 0.0067566700000000, 0.0046892000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036314600000000 ] - [ -0.0021353100000000, -0.0098148700000000, 0.0046892000000000 ] - [ -0.0003655400000000, -0.0001958200000000, -0.0019488300000000 ] - [ 0.0003523500000000, -0.0002186600000000, -0.0019488300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019392000000000 ] - [ 0.0000131900000000, 0.0004144700000000, -0.0019488300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0237544700000000 ] - [ 0.0000036000000000, -0.0004067500000000, 0.0021839900000000 ] - [ 0.0003504600000000, 0.0002064900000000, 0.0021839900000000 ] - [ -0.0003540600000000, 0.0002002600000000, 0.0021839900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006017100000000 ] - [ -0.0000004300000000, 0.0000024400000000, -0.0005180500000000 ] - [ -0.0000019000000000, -0.0000015900000000, -0.0005180500000000 ] - [ 0.0000023300000000, -0.0000008500000000, -0.0005180500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022611400000000 ] - [ -0.0000085800000000, -0.0001249800000000, -0.0002796600000000 ] - [ 0.0001125300000000, 0.0000550600000000, -0.0002796600000000 ] - [ -0.0001039500000000, 0.0000699200000000, -0.0002796600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022395400000000 ] - [ -0.0000003500000000, -0.0002696600000000, -0.0002806600000000 ] - [ 0.0002337100000000, 0.0001345300000000, -0.0002806600000000 ] - [ -0.0002333600000000, 0.0001351300000000, -0.0002806600000000 ]