# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/04a9142f-4f50-4c16-a03d-0185ff93a0cd/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 K2Al2Sb2O7 / P-3m1 (164) / materials id 554959](https://mdr.nims.go.jp/datasets/51b14e3d-09ac-4ce8-88f0-69b246bd8973) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.661263420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.830631710000000, 4.902797930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.121233710000000 ] # c points: - symbol: K # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.409165520000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590834480000000 ] mass: 39.098300 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211925180000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.788074820000000 ] mass: 26.981539 - symbol: Sb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.845550090000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.154449910000000 ] mass: 121.760000 - symbol: O # 7 coordinates: [ 0.337274590000000, 0.168637300000000, 0.291169470000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.662725410000000, 0.831362700000000, 0.708830530000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.168637300000000, 0.337274590000000, 0.708830530000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.831362700000000, 0.168637300000000, 0.291169470000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.831362700000000, 0.662725410000000, 0.291169470000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.168637300000000, 0.831362700000000, 0.708830530000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.176639016030807, 0.101982583646885, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.203965167293770, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.123134001028521 ] # c*unit_cell: lattice: - [ 5.661263420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.830631710000000, 4.902797930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.121233710000000 ] # c points: - symbol: K # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.409165520000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590834480000000 ] mass: 39.098300 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211925180000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.788074820000000 ] mass: 26.981539 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.845550090000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.154449910000000 ] mass: 121.760000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.337274590000000, 0.168637300000000, 0.291169470000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.662725410000000, 0.831362700000000, 0.708830530000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.168637300000000, 0.337274590000000, 0.708830530000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.831362700000000, 0.168637300000000, 0.291169470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.831362700000000, 0.662725410000000, 0.291169470000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.168637300000000, 0.831362700000000, 0.708830530000000 ] mass: 15.999400 reduced_to: 13supercell: lattice: - [ 11.322526840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.661263420000000, 9.805595860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.242467420000001 ] # c points: - symbol: K # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.204582760000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.204582760000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.204582760000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.204582760000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.704582760000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.704582760000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.704582760000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.704582760000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.295417240000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.295417240000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.295417240000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.295417240000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.795417240000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.795417240000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.795417240000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.795417240000000 ] mass: 39.098300 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.105962590000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.105962590000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.105962590000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.105962590000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.605962590000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.605962590000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.605962590000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.605962590000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.394037410000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.394037410000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.394037410000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.394037410000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.894037410000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.894037410000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.894037410000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.894037410000000 ] mass: 26.981539 reduced_to: 25 - symbol: Sb # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.422775045000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.422775045000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.422775045000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.422775045000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.922775045000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.922775045000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.922775045000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.922775045000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.077224955000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.077224955000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.077224955000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.077224955000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.577224955000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.577224955000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.577224955000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.577224955000000 ] mass: 121.760000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.168637295000000, 0.084318650000000, 0.145584735000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.668637295000000, 0.084318650000000, 0.145584735000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.168637295000000, 0.584318650000000, 0.145584735000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.668637295000000, 0.584318650000000, 0.145584735000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.168637295000000, 0.084318650000000, 0.645584735000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.668637295000000, 0.084318650000000, 0.645584735000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.168637295000000, 0.584318650000000, 0.645584735000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.668637295000000, 0.584318650000000, 0.645584735000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.331362705000000, 0.415681350000000, 0.354415265000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.831362705000000, 0.415681350000000, 0.354415265000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.331362705000000, 0.915681350000000, 0.354415265000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.831362705000000, 0.915681350000000, 0.354415265000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.331362705000000, 0.415681350000000, 0.854415265000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.831362705000000, 0.415681350000000, 0.854415265000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.331362705000000, 0.915681350000000, 0.854415265000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.831362705000000, 0.915681350000000, 0.854415265000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.084318650000000, 0.168637295000000, 0.354415265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.584318650000000, 0.168637295000000, 0.354415265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.084318650000000, 0.668637295000000, 0.354415265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.584318650000000, 0.668637295000000, 0.354415265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.084318650000000, 0.168637295000000, 0.854415265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.584318650000000, 0.168637295000000, 0.854415265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.084318650000000, 0.668637295000000, 0.854415265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.584318650000000, 0.668637295000000, 0.854415265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.415681350000000, 0.084318650000000, 0.145584735000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.915681350000000, 0.084318650000000, 0.145584735000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.415681350000000, 0.584318650000000, 0.145584735000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.915681350000000, 0.584318650000000, 0.145584735000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.415681350000000, 0.084318650000000, 0.645584735000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.915681350000000, 0.084318650000000, 0.645584735000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.415681350000000, 0.584318650000000, 0.645584735000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.915681350000000, 0.584318650000000, 0.645584735000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.415681350000000, 0.331362705000000, 0.145584735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.915681350000000, 0.331362705000000, 0.145584735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.415681350000000, 0.831362705000000, 0.145584735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.915681350000000, 0.831362705000000, 0.145584735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.415681350000000, 0.331362705000000, 0.645584735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.915681350000000, 0.331362705000000, 0.645584735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.415681350000000, 0.831362705000000, 0.645584735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.915681350000000, 0.831362705000000, 0.645584735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.084318650000000, 0.415681350000000, 0.354415265000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.584318650000000, 0.415681350000000, 0.354415265000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.084318650000000, 0.915681350000000, 0.354415265000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.584318650000000, 0.915681350000000, 0.354415265000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.084318650000000, 0.415681350000000, 0.854415265000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.584318650000000, 0.415681350000000, 0.854415265000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.084318650000000, 0.915681350000000, 0.854415265000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.584318650000000, 0.915681350000000, 0.854415265000000 ] mass: 15.999400 reduced_to: 97born_effective_charge:- # 1 (K) - [ 1.140463280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.140463280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.409990320000000 ]- # 2 (K) - [ 1.140463280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.140463280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.409990320000000 ]- # 3 (Al) - [ 3.049626000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.049626000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.904361100000000 ]- # 4 (Al) - [ 3.049626000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.049626000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.904361100000000 ]- # 5 (Sb) - [ 2.585771270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.585771270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.861804160000000 ]- # 6 (Sb) - [ 2.585771270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.585771270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.861804160000000 ]- # 7 (O) - [ -2.387035080000000, -0.732897340000000, 0.398511030000000 ] - [ -0.732897340000000, -1.540758120000000, 0.230080450000000 ] - [ 0.149460990000000, 0.086291340000000, -1.400069850000000 ]- # 8 (O) - [ -2.387035080000000, -0.732897340000000, 0.398511030000000 ] - [ -0.732897340000000, -1.540758120000000, 0.230080450000000 ] - [ 0.149460990000000, 0.086291340000000, -1.400069850000000 ]- # 9 (O) - [ -1.117619645193959, -0.000000004379318, -0.000000000761189 ] - [ -0.000000001618149, -2.810173554806041, -0.460160901318418 ] - [ -0.000000002292627, -0.172582683970947, -1.400069850000000 ]- # 10 (O) - [ -2.387035074806040, 0.732897340237565, -0.398511029238811 ] - [ 0.732897345759902, -1.540758125193959, 0.230080451318418 ] - [ -0.149460987707373, 0.086291343970947, -1.400069850000000 ]- # 11 (O) - [ -1.768341480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.768341480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.951892040000000 ]- # 12 (O) - [ -1.117619645193959, -0.000000004379318, -0.000000000761189 ] - [ -0.000000001618149, -2.810173554806041, -0.460160901318418 ] - [ -0.000000002292627, -0.172582683970947, -1.400069850000000 ]- # 13 (O) - [ -2.387035074806040, 0.732897340237565, -0.398511029238811 ] - [ 0.732897345759902, -1.540758125193959, 0.230080451318418 ] - [ -0.149460987707373, 0.086291343970947, -1.400069850000000 ]dielectric_constant: - [ 3.331077650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.331077660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.902649380000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0180650200000000, 0.0000083600000000, -0.0000945600000000 ] - [ 0.0015446800000000, 0.0000003200000000, -0.0001610800000000 ] - [ 0.0001502400000000, -0.0008063000000000, -0.0001061600000000 ] - [ 0.0001487100000000, 0.0008054900000000, -0.0002162300000000 ] - [ -0.0000264000000000, 0.0000002000000000, -0.0001613500000000 ] - [ 0.0000329000000000, -0.0000001100000000, -0.0001610500000000 ] - [ 0.0000000000000000, -0.0000188500000000, -0.0001768800000000 ] - [ 0.0000003300000000, 0.0000188100000000, -0.0001461100000000 ] - [ 0.0028887200000000, -0.0024151800000000, 0.0024859400000000 ] - [ 0.0028705500000000, 0.0023884400000000, -0.0021387300000000 ] - [ -0.0012807200000000, -0.0000092200000000, 0.0001585500000000 ] - [ 0.0002137300000000, 0.0000003500000000, 0.0001613400000000 ] - [ -0.0000020900000000, 0.0000022600000000, 0.0000470000000000 ] - [ -0.0000015700000000, -0.0000021000000000, 0.0002738200000000 ] - [ 0.0000018500000000, -0.0000001200000000, 0.0001603700000000 ] - [ 0.0000051100000000, 0.0000004500000000, 0.0001601000000000 ] - [ -0.0046587900000000, 0.0000102700000000, 0.0001509700000000 ] - [ 0.0024699300000000, -0.0000012600000000, 0.0001488700000000 ] - [ 0.0037025400000000, -0.0048140100000000, 0.0031888900000000 ] - [ 0.0037407800000000, 0.0048589300000000, -0.0029296500000000 ] - [ -0.0000462700000000, -0.0000043200000000, 0.0001535600000000 ] - [ 0.0000415800000000, 0.0000000200000000, 0.0001485200000000 ] - [ -0.0000262800000000, -0.0000119500000000, -0.0001081100000000 ] - [ -0.0000263200000000, 0.0000158400000000, 0.0004039300000000 ] - [ -0.0004115000000000, 0.0000068700000000, -0.0001445900000000 ] - [ 0.0003985000000000, -0.0000040000000000, -0.0001462200000000 ] - [ 0.0012140400000000, -0.0009371100000000, -0.0012674400000000 ] - [ 0.0012010700000000, 0.0009299100000000, 0.0009797800000000 ] - [ -0.0002200400000000, -0.0000029400000000, -0.0001537400000000 ] - [ 0.0002613300000000, 0.0000007800000000, -0.0001489400000000 ] - [ -0.0000385100000000, -0.0001043400000000, 0.0008144700000000 ] - [ -0.0000414500000000, 0.0001009400000000, -0.0011188800000000 ] - [ -0.0049056200000000, -0.0000030800000000, 0.0004540100000000 ] - [ 0.0011217200000000, -0.0000001500000000, 0.0004800400000000 ] - [ 0.0000119600000000, -0.0006416900000000, 0.0005738400000000 ] - [ 0.0000126800000000, 0.0006400500000000, 0.0003889500000000 ] - [ -0.0004293000000000, -0.0000007400000000, 0.0004785100000000 ] - [ 0.0005184600000000, -0.0000007300000000, 0.0004760800000000 ] - [ -0.0000146800000000, -0.0003076900000000, 0.0002221500000000 ] - [ -0.0000125000000000, 0.0003071800000000, 0.0007306200000000 ] - [ 0.0034043000000000, -0.0044202800000000, -0.0044157300000000 ] - [ 0.0033847500000000, 0.0043816400000000, 0.0034208400000000 ] - [ -0.0042290100000000, -0.0000079200000000, -0.0004751200000000 ] - [ 0.0012977600000000, 0.0000017000000000, -0.0004785100000000 ] - [ -0.0000112100000000, -0.0000516900000000, -0.0004658800000000 ] - [ -0.0000090800000000, 0.0000522100000000, -0.0004903200000000 ] - [ -0.0000992900000000, 0.0000000700000000, -0.0004788700000000 ] - [ 0.0001140900000000, 0.0000027300000000, -0.0004755200000000 ] - [ 0.0016064600000000, 0.0014127300000000, 0.0009671200000000 ] - [ -0.0020769500000000, -0.0012545800000000, 0.0001232500000000 ] - [ 0.0025509800000000, 0.0023591300000000, -0.0014668100000000 ] - [ -0.0014058200000000, -0.0011235900000000, 0.0002604500000000 ] - [ -0.0000402100000000, -0.0000258400000000, -0.0000621900000000 ] - [ -0.0001206600000000, -0.0000641100000000, -0.0000417900000000 ] - [ -0.0000166200000000, -0.0000094700000000, -0.0000087200000000 ] - [ -0.0001586100000000, -0.0000925000000000, -0.0000904800000000 ] - [ 0.0027790700000000, 0.0004258200000000, -0.0017663000000000 ] - [ -0.0010172400000000, 0.0000517500000000, 0.0006814400000000 ] - [ -0.0000135200000000, 0.0003946100000000, -0.0002208100000000 ] - [ 0.0001444200000000, -0.0003284800000000, 0.0003719800000000 ] - [ 0.0003549500000000, 0.0001479400000000, 0.0000837600000000 ] - [ -0.0001761600000000, -0.0000468300000000, -0.0000302000000000 ] - [ 0.0000153100000000, 0.0000758300000000, 0.0000628200000000 ] - [ 0.0001665700000000, 0.0000267700000000, 0.0000303600000000 ] - [ 0.0020357800000000, -0.0000959400000000, 0.0000451700000000 ] - [ -0.0006958800000000, -0.0000949400000000, 0.0000417400000000 ] - [ -0.0002007800000000, 0.0007254900000000, 0.0003481600000000 ] - [ -0.0001987600000000, -0.0009144800000000, -0.0002678200000000 ] - [ 0.0000966800000000, -0.0000973500000000, 0.0000451900000000 ] - [ -0.0001183800000000, -0.0000965200000000, 0.0000468900000000 ] - [ 0.0000103000000000, 0.0002343600000000, -0.0000082500000000 ] - [ 0.0000104500000000, -0.0004278500000000, 0.0001009600000000 ] - [ -0.0019046100000000, 0.0011617400000000, -0.0002125800000000 ] - [ 0.0017375700000000, -0.0015359400000000, -0.0010606800000000 ] - [ 0.0027541800000000, -0.0024324300000000, 0.0013746700000000 ] - [ -0.0012289700000000, 0.0010202300000000, -0.0003500300000000 ] - [ 0.0000524400000000, -0.0000328000000000, -0.0000445100000000 ] - [ 0.0001347300000000, -0.0000735600000000, -0.0000310600000000 ] - [ 0.0001561400000000, -0.0000876800000000, -0.0000772100000000 ] - [ 0.0000147000000000, -0.0000052200000000, 0.0000037000000000 ] - [ 0.0011994700000000, -0.0000006100000000, -0.0000006900000000 ] - [ -0.0008053800000000, 0.0000008000000000, 0.0000010100000000 ] - [ -0.0002294900000000, 0.0008221900000000, -0.0015760100000000 ] - [ -0.0002280700000000, -0.0008265800000000, 0.0015817400000000 ] - [ 0.0000170700000000, -0.0000021500000000, 0.0000036200000000 ] - [ -0.0000498500000000, 0.0000016900000000, -0.0000009300000000 ] - [ -0.0002254500000000, 0.0001385000000000, 0.0005888300000000 ] - [ -0.0002177800000000, -0.0001375400000000, -0.0005860100000000 ] - [ -0.0011160200000000, 0.0014141300000000, 0.0023685800000000 ] - [ -0.0012605000000000, -0.0012082200000000, -0.0024943500000000 ] - [ 0.0001015700000000, 0.0000988300000000, -0.0000449000000000 ] - [ 0.0005391000000000, 0.0000937600000000, -0.0000431800000000 ] - [ 0.0000040200000000, 0.0001209700000000, -0.0000882500000000 ] - [ 0.0000035700000000, 0.0000690400000000, 0.0000033200000000 ] - [ -0.0000069600000000, 0.0000967100000000, -0.0000443000000000 ] - [ 0.0000039800000000, 0.0001001300000000, -0.0000569200000000 ] - [ 0.0025624500000000, -0.0003072400000000, 0.0019070400000000 ] - [ -0.0011903700000000, 0.0000438700000000, -0.0005992800000000 ] - [ -0.0000203600000000, 0.0004206600000000, -0.0002969400000000 ] - [ -0.0001865200000000, -0.0002933500000000, 0.0003062900000000 ] - [ 0.0001781300000000, -0.0000480400000000, 0.0000078800000000 ] - [ -0.0003494700000000, 0.0001445100000000, 0.0001216800000000 ] - [ -0.0000096300000000, 0.0000721500000000, 0.0000697900000000 ] - [ -0.0001577300000000, 0.0000214500000000, 0.0000223200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0241486800000000 ] - [ 0.0000000000000000, -0.0000629300000000, -0.0011678200000000 ] - [ 0.0000545000000000, 0.0000314700000000, -0.0011678200000000 ] - [ -0.0000545000000000, 0.0000314700000000, -0.0011678200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007426300000000 ] - [ 0.0000000000000000, 0.0000179100000000, 0.0004461100000000 ] - [ -0.0000155100000000, -0.0000089600000000, 0.0004461100000000 ] - [ 0.0000155100000000, -0.0000089600000000, 0.0004461100000000 ] - [ 0.0023146000000000, -0.0013363400000000, -0.0009045300000000 ] - [ -0.0023146000000000, -0.0013363400000000, -0.0009045300000000 ] - [ 0.0000000000000000, 0.0026726700000000, -0.0009045300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006506000000000 ] - [ -0.0001124000000000, 0.0000648900000000, 0.0008495300000000 ] - [ 0.0001124000000000, 0.0000648900000000, 0.0008495300000000 ] - [ 0.0000000000000000, -0.0001297900000000, 0.0008495300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007542800000000 ] - [ 0.0000000000000000, 0.0036003600000000, 0.0001940700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002470800000000 ] - [ 0.0031180000000000, -0.0018001800000000, 0.0001940700000000 ] - [ -0.0031180000000000, -0.0018001800000000, 0.0001940700000000 ] - [ 0.0000000000000000, -0.0001397300000000, 0.0012954900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005258200000000 ] - [ -0.0001210100000000, 0.0000698700000000, 0.0012954900000000 ] - [ 0.0001210100000000, 0.0000698700000000, 0.0012954900000000 ] - [ 0.0000000000000000, -0.0035386700000000, 0.0007315500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002531300000000 ] - [ -0.0030645800000000, 0.0017693400000000, 0.0007315500000000 ] - [ 0.0030645800000000, 0.0017693400000000, 0.0007315500000000 ] - [ 0.0000000000000000, 0.0006056800000000, 0.0006016800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004589200000000 ] - [ 0.0005245300000000, -0.0003028400000000, 0.0006016800000000 ] - [ -0.0005245300000000, -0.0003028400000000, 0.0006016800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0131128300000000 ] - [ 0.0000000000000000, -0.0004490000000000, 0.0005758900000000 ] - [ 0.0003888400000000, 0.0002245000000000, 0.0005758900000000 ] - [ -0.0003888400000000, 0.0002245000000000, 0.0005758900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028904200000000 ] - [ 0.0000000000000000, 0.0001152300000000, 0.0010948700000000 ] - [ -0.0000997900000000, -0.0000576200000000, 0.0010948700000000 ] - [ 0.0000997900000000, -0.0000576200000000, 0.0010948700000000 ] - [ -0.0033270500000000, 0.0019208700000000, 0.0007192100000000 ] - [ 0.0033270500000000, 0.0019208700000000, 0.0007192100000000 ] - [ 0.0000000000000000, -0.0038417500000000, 0.0007192100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006836100000000 ] - [ 0.0002081200000000, -0.0001201600000000, 0.0005230800000000 ] - [ -0.0002081200000000, -0.0001201600000000, 0.0005230800000000 ] - [ 0.0000000000000000, 0.0002403200000000, 0.0005230800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001571300000000 ] - [ 0.0008194700000000, -0.0009155800000000, 0.0012686300000000 ] - [ -0.0007320100000000, -0.0004226300000000, 0.0008170000000000 ] - [ -0.0003831800000000, 0.0011674700000000, 0.0012686300000000 ] - [ 0.0003210300000000, 0.0001853500000000, 0.0004859000000000 ] - [ -0.0000465200000000, 0.0000179700000000, -0.0007669800000000 ] - [ 0.0001254100000000, 0.0000724100000000, -0.0007052400000000 ] - [ -0.0000077000000000, -0.0000492800000000, -0.0007669800000000 ] - [ -0.0001245400000000, -0.0000719000000000, -0.0006941600000000 ] - [ -0.0005168700000000, -0.0002984200000000, 0.0001503900000000 ] - [ 0.0011361600000000, 0.0000697300000000, 0.0003072400000000 ] - [ -0.0001189900000000, -0.0000687000000000, 0.0004164700000000 ] - [ 0.0006284600000000, 0.0009490800000000, 0.0003072400000000 ] - [ 0.0008126100000000, 0.0004691600000000, -0.0011513800000000 ] - [ -0.0000625200000000, 0.0000446400000000, -0.0005043400000000 ] - [ 0.0001957900000000, 0.0001130400000000, -0.0004760200000000 ] - [ 0.0000074000000000, -0.0000764600000000, -0.0005043400000000 ] - [ 0.0000000000000000, 0.0005968300000000, 0.0001503900000000 ] - [ 0.0000000000000000, 0.0001374000000000, 0.0004164700000000 ] - [ 0.0005076900000000, -0.0010188000000000, 0.0003072400000000 ] - [ -0.0005076900000000, -0.0010188000000000, 0.0003072400000000 ] - [ 0.0000000000000000, -0.0009383200000000, -0.0011513800000000 ] - [ 0.0000000000000000, -0.0002260800000000, -0.0004760200000000 ] - [ -0.0000699200000000, 0.0000318200000000, -0.0005043400000000 ] - [ 0.0000699200000000, 0.0000318200000000, -0.0005043400000000 ] - [ 0.0007320100000000, -0.0004226300000000, 0.0008170000000000 ] - [ -0.0008194700000000, -0.0009155800000000, 0.0012686300000000 ] - [ 0.0003831800000000, 0.0011674700000000, 0.0012686300000000 ] - [ -0.0003210300000000, 0.0001853500000000, 0.0004859000000000 ] - [ -0.0001254100000000, 0.0000724100000000, -0.0007052400000000 ] - [ 0.0000465200000000, 0.0000179700000000, -0.0007669800000000 ] - [ 0.0000077000000000, -0.0000492800000000, -0.0007669800000000 ] - [ 0.0001245400000000, -0.0000719000000000, -0.0006941600000000 ] - [ 0.0000000000000000, -0.0007140200000000, -0.0006576600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003378400000000 ] - [ -0.0006183600000000, 0.0003570100000000, -0.0006576600000000 ] - [ 0.0006183600000000, 0.0003570100000000, -0.0006576600000000 ] - [ 0.0000000000000000, 0.0009456100000000, -0.0012924600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001985300000000 ] - [ 0.0008189300000000, -0.0004728100000000, -0.0012924600000000 ] - [ -0.0008189300000000, -0.0004728100000000, -0.0012924600000000 ] - [ 0.0012026500000000, -0.0002518900000000, 0.0012686300000000 ] - [ -0.0012026500000000, -0.0002518900000000, 0.0012686300000000 ] - [ 0.0000000000000000, 0.0008452500000000, 0.0008170000000000 ] - [ 0.0000000000000000, -0.0003707000000000, 0.0004859000000000 ] - [ -0.0000388200000000, 0.0000313000000000, -0.0007669800000000 ] - [ 0.0000388200000000, 0.0000313000000000, -0.0007669800000000 ] - [ 0.0000000000000000, -0.0001448200000000, -0.0007052400000000 ] - [ 0.0000000000000000, 0.0001438000000000, -0.0006941600000000 ] - [ 0.0005168700000000, -0.0002984200000000, 0.0001503900000000 ] - [ -0.0011361600000000, 0.0000697300000000, 0.0003072400000000 ] - [ -0.0006284600000000, 0.0009490800000000, 0.0003072400000000 ] - [ 0.0001189900000000, -0.0000687000000000, 0.0004164700000000 ] - [ -0.0008126100000000, 0.0004691600000000, -0.0011513800000000 ] - [ 0.0000625200000000, 0.0000446400000000, -0.0005043400000000 ] - [ -0.0000074000000000, -0.0000764600000000, -0.0005043400000000 ] - [ -0.0001957900000000, 0.0001130400000000, -0.0004760200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0232685500000000 ] - [ 0.0000000000000000, 0.0000636800000000, 0.0008353400000000 ] - [ -0.0000551500000000, -0.0000318400000000, 0.0008353400000000 ] - [ 0.0000551500000000, -0.0000318400000000, 0.0008353400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010702500000000 ] - [ 0.0000000000000000, -0.0000174800000000, -0.0007728700000000 ] - [ 0.0000151400000000, 0.0000087400000000, -0.0007728700000000 ] - [ -0.0000151400000000, 0.0000087400000000, -0.0007728700000000 ] - [ -0.0023104700000000, 0.0013339500000000, 0.0012155400000000 ] - [ 0.0023104700000000, 0.0013339500000000, 0.0012155400000000 ] - [ 0.0000000000000000, -0.0026679000000000, 0.0012155400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009727000000000 ] - [ 0.0001138200000000, -0.0000657200000000, -0.0005194000000000 ] - [ -0.0001138200000000, -0.0000657200000000, -0.0005194000000000 ] - [ 0.0000000000000000, 0.0001314300000000, -0.0005194000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004252400000000 ] - [ 0.0000000000000000, -0.0036109200000000, 0.0001189000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000484900000000 ] - [ -0.0031271500000000, 0.0018054600000000, 0.0001189000000000 ] - [ 0.0031271500000000, 0.0018054600000000, 0.0001189000000000 ] - [ 0.0000000000000000, 0.0001300800000000, -0.0009902300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002175100000000 ] - [ 0.0001126600000000, -0.0000650400000000, -0.0009902300000000 ] - [ -0.0001126600000000, -0.0000650400000000, -0.0009902300000000 ] - [ 0.0000000000000000, 0.0035207300000000, -0.0010206500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000348700000000 ] - [ 0.0030490400000000, -0.0017603600000000, -0.0010206500000000 ] - [ -0.0030490400000000, -0.0017603600000000, -0.0010206500000000 ] - [ 0.0000000000000000, -0.0006187400000000, -0.0009022900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007615000000000 ] - [ -0.0005358400000000, 0.0003093700000000, -0.0009022900000000 ] - [ 0.0005358400000000, 0.0003093700000000, -0.0009022900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0119407200000000 ] - [ 0.0000000000000000, 0.0004498400000000, 0.0003864700000000 ] - [ -0.0003895800000000, -0.0002249200000000, 0.0003864700000000 ] - [ 0.0003895800000000, -0.0002249200000000, 0.0003864700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019457500000000 ] - [ 0.0000000000000000, -0.0001157300000000, -0.0001385300000000 ] - [ 0.0001002200000000, 0.0000578600000000, -0.0001385300000000 ] - [ -0.0001002200000000, 0.0000578600000000, -0.0001385300000000 ] - [ 0.0033363700000000, -0.0019262600000000, -0.0016707000000000 ] - [ -0.0033363700000000, -0.0019262600000000, -0.0016707000000000 ] - [ 0.0000000000000000, 0.0038525100000000, -0.0016707000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002689500000000 ] - [ -0.0002028600000000, 0.0001171200000000, -0.0014757800000000 ] - [ 0.0002028600000000, 0.0001171200000000, -0.0014757800000000 ] - [ 0.0000000000000000, -0.0002342400000000, -0.0014757800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011055100000000 ] - [ -0.0009707800000000, 0.0007978100000000, -0.0013611100000000 ] - [ 0.0005624900000000, 0.0003247500000000, -0.0008994600000000 ] - [ 0.0002055300000000, -0.0012396300000000, -0.0013611100000000 ] - [ -0.0004866100000000, -0.0002809400000000, -0.0005803800000000 ] - [ -0.0001235100000000, -0.0001153500000000, 0.0006813100000000 ] - [ -0.0002979300000000, -0.0001720100000000, 0.0006006000000000 ] - [ -0.0001616500000000, -0.0000492900000000, 0.0006813100000000 ] - [ -0.0000481400000000, -0.0000277900000000, 0.0005897300000000 ] - [ 0.0007531800000000, 0.0004348500000000, 0.0000602100000000 ] - [ -0.0009628100000000, 0.0000277500000000, -0.0002187200000000 ] - [ 0.0002851800000000, 0.0001646500000000, -0.0003395500000000 ] - [ -0.0004573700000000, -0.0008477000000000, -0.0002187200000000 ] - [ -0.0006502300000000, -0.0003754100000000, 0.0012345800000000 ] - [ 0.0002353800000000, 0.0000544600000000, 0.0006020200000000 ] - [ -0.0000252000000000, -0.0000145500000000, 0.0005688400000000 ] - [ 0.0001648600000000, 0.0001766100000000, 0.0006020200000000 ] - [ 0.0000000000000000, -0.0008697000000000, 0.0000602100000000 ] - [ 0.0000000000000000, -0.0003293000000000, -0.0003395500000000 ] - [ -0.0005054400000000, 0.0008199400000000, -0.0002187200000000 ] - [ 0.0005054400000000, 0.0008199400000000, -0.0002187200000000 ] - [ 0.0000000000000000, 0.0007508200000000, 0.0012345800000000 ] - [ 0.0000000000000000, 0.0000291000000000, 0.0005688400000000 ] - [ 0.0000705200000000, -0.0002310800000000, 0.0006020200000000 ] - [ -0.0000705200000000, -0.0002310800000000, 0.0006020200000000 ] - [ -0.0005624900000000, 0.0003247500000000, -0.0008994600000000 ] - [ 0.0009707800000000, 0.0007978100000000, -0.0013611100000000 ] - [ -0.0002055300000000, -0.0012396300000000, -0.0013611100000000 ] - [ 0.0004866100000000, -0.0002809400000000, -0.0005803800000000 ] - [ 0.0002979300000000, -0.0001720100000000, 0.0006006000000000 ] - [ 0.0001235100000000, -0.0001153500000000, 0.0006813100000000 ] - [ 0.0001616500000000, -0.0000492900000000, 0.0006813100000000 ] - [ 0.0000481400000000, -0.0000277900000000, 0.0005897300000000 ] - [ 0.0000000000000000, 0.0007151900000000, 0.0006511900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003320500000000 ] - [ 0.0006193700000000, -0.0003575900000000, 0.0006511900000000 ] - [ -0.0006193700000000, -0.0003575900000000, 0.0006511900000000 ] - [ 0.0000000000000000, -0.0009428000000000, 0.0012908000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002004800000000 ] - [ -0.0008164900000000, 0.0004714000000000, 0.0012908000000000 ] - [ 0.0008164900000000, 0.0004714000000000, 0.0012908000000000 ] - [ -0.0011763100000000, 0.0004418200000000, -0.0013611100000000 ] - [ 0.0011763100000000, 0.0004418200000000, -0.0013611100000000 ] - [ 0.0000000000000000, -0.0006495100000000, -0.0008994600000000 ] - [ 0.0000000000000000, 0.0005618900000000, -0.0005803800000000 ] - [ 0.0000381400000000, 0.0001646400000000, 0.0006813100000000 ] - [ -0.0000381400000000, 0.0001646400000000, 0.0006813100000000 ] - [ 0.0000000000000000, 0.0003440200000000, 0.0006006000000000 ] - [ 0.0000000000000000, 0.0000555900000000, 0.0005897300000000 ] - [ -0.0007531800000000, 0.0004348500000000, 0.0000602100000000 ] - [ 0.0009628100000000, 0.0000277500000000, -0.0002187200000000 ] - [ 0.0004573700000000, -0.0008477000000000, -0.0002187200000000 ] - [ -0.0002851800000000, 0.0001646500000000, -0.0003395500000000 ] - [ 0.0006502300000000, -0.0003754100000000, 0.0012345800000000 ] - [ -0.0002353800000000, 0.0000544600000000, 0.0006020200000000 ] - [ -0.0001648600000000, 0.0001766100000000, 0.0006020200000000 ] - [ 0.0000252000000000, -0.0000145500000000, 0.0005688400000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0046542700000000, -0.0000087600000000, -0.0001646900000000 ] - [ 0.0024643200000000, 0.0000024100000000, -0.0001603300000000 ] - [ 0.0037399600000000, -0.0048554900000000, 0.0029813100000000 ] - [ 0.0037043300000000, 0.0048183800000000, -0.0032633100000000 ] - [ -0.0000503600000000, -0.0000000500000000, -0.0001592400000000 ] - [ 0.0000423000000000, 0.0000000200000000, -0.0001596700000000 ] - [ -0.0000256700000000, -0.0000147900000000, -0.0002771000000000 ] - [ -0.0000240500000000, 0.0000151200000000, -0.0000436100000000 ] - [ 0.0012109000000000, 0.0009379600000000, 0.0032178500000000 ] - [ 0.0012080200000000, -0.0009321800000000, -0.0028955200000000 ] - [ 0.0003958000000000, -0.0000008700000000, 0.0001615500000000 ] - [ -0.0004084100000000, 0.0000000800000000, 0.0001570500000000 ] - [ -0.0000421500000000, 0.0001048400000000, -0.0003704100000000 ] - [ -0.0000402100000000, -0.0001041100000000, 0.0006904700000000 ] - [ 0.0002559000000000, -0.0000010900000000, 0.0001596100000000 ] - [ -0.0002215500000000, 0.0000008000000000, 0.0001604600000000 ] - [ -0.2600994900000000, -0.0037297200000000, -0.0027291700000000 ] - [ 0.0100731300000000, -0.0000005400000000, 0.0001474300000000 ] - [ -0.0004423300000000, -0.0060543100000000, 0.0015818000000000 ] - [ -0.0004178100000000, 0.0060636800000000, -0.0012876700000000 ] - [ -0.0001950700000000, -0.0000053200000000, 0.0001554800000000 ] - [ 0.0002189600000000, 0.0000009100000000, 0.0001464700000000 ] - [ -0.0000011300000000, -0.0001241500000000, 0.0001639800000000 ] - [ 0.0000001200000000, 0.0001277500000000, 0.0001302800000000 ] - [ -0.0022211600000000, -0.0000026800000000, -0.0001452300000000 ] - [ 0.0015720700000000, -0.0000011100000000, -0.0001465200000000 ] - [ 0.0000094600000000, -0.0009025400000000, -0.0003997200000000 ] - [ 0.0000096100000000, 0.0008915900000000, 0.0001029700000000 ] - [ 0.0001788800000000, 0.0000003000000000, -0.0001617300000000 ] - [ 0.0019765200000000, 0.0000048800000000, -0.0001487000000000 ] - [ 0.0000380900000000, -0.0011204300000000, 0.0015621000000000 ] - [ 0.0000352300000000, 0.0011102600000000, -0.0018580700000000 ] - [ -0.0007357500000000, 0.0000003800000000, 0.0004798000000000 ] - [ 0.0007469900000000, 0.0000003500000000, 0.0004765400000000 ] - [ 0.0003037800000000, -0.0006022100000000, 0.0012921000000000 ] - [ 0.0003045300000000, 0.0006010400000000, -0.0003283500000000 ] - [ -0.0011804600000000, -0.0000084300000000, 0.0004820500000000 ] - [ 0.0014877100000000, -0.0000005900000000, 0.0004819200000000 ] - [ -0.0002478000000000, -0.0005422700000000, -0.0018981900000000 ] - [ -0.0002307500000000, 0.0005466100000000, 0.0028434600000000 ] - [ 0.0261136900000000, 0.0151403200000000, -0.0061544800000000 ] - [ 0.0259469500000000, -0.0149662800000000, 0.0052237400000000 ] - [ -0.0006000000000000, -0.0000031400000000, -0.0004821200000000 ] - [ -0.0000395500000000, 0.0000261800000000, -0.0004893700000000 ] - [ -0.0000087200000000, 0.0000651000000000, -0.0004182400000000 ] - [ -0.0000072600000000, -0.0000645200000000, -0.0005369300000000 ] - [ 0.0001182300000000, 0.0000002300000000, -0.0004782500000000 ] - [ -0.0001196000000000, 0.0000021200000000, -0.0004748100000000 ] - [ 0.0924421200000000, 0.0430910500000000, 0.0419022600000000 ] - [ -0.0095776500000000, -0.0021868100000000, 0.0018080000000000 ] - [ 0.0007908600000000, 0.0016488900000000, 0.0000255000000000 ] - [ -0.0003459900000000, -0.0007704400000000, 0.0000268600000000 ] - [ 0.0000297400000000, -0.0000342400000000, -0.0000132500000000 ] - [ -0.0001943200000000, -0.0000504500000000, -0.0000906100000000 ] - [ -0.0001471000000000, -0.0000228400000000, 0.0000216800000000 ] - [ -0.0000221600000000, -0.0000689000000000, -0.0001052400000000 ] - [ 0.0005998500000000, -0.0003090900000000, -0.0005013200000000 ] - [ -0.0004204800000000, 0.0003793600000000, 0.0005673100000000 ] - [ -0.0006856400000000, 0.0002699600000000, -0.0008083600000000 ] - [ 0.0005879200000000, -0.0005407400000000, 0.0016749600000000 ] - [ 0.0005364200000000, -0.0000444000000000, 0.0000524600000000 ] - [ -0.0004784300000000, 0.0000937300000000, 0.0001390900000000 ] - [ -0.0008443000000000, -0.0001972000000000, 0.0006510400000000 ] - [ 0.0013387100000000, 0.0006947100000000, 0.0004398500000000 ] - [ 0.0015254600000000, -0.0000916500000000, 0.0000369000000000 ] - [ -0.0010804000000000, -0.0000959500000000, 0.0000437000000000 ] - [ -0.0000099700000000, 0.0007269100000000, -0.0002564900000000 ] - [ -0.0000121100000000, -0.0009117400000000, 0.0003356800000000 ] - [ 0.0001352000000000, -0.0000894400000000, 0.0000374200000000 ] - [ -0.0006418800000000, -0.0000993400000000, 0.0000453600000000 ] - [ 0.0000533300000000, 0.0011711100000000, 0.0006540500000000 ] - [ 0.0000520200000000, -0.0013561700000000, -0.0005574400000000 ] - [ -0.0093853300000000, 0.0020728300000000, -0.0019013300000000 ] - [ 0.0881058900000000, -0.0400413500000000, -0.0395991000000000 ] - [ 0.0009557900000000, -0.0017382800000000, -0.0001012400000000 ] - [ -0.0001446600000000, 0.0006598900000000, -0.0001126900000000 ] - [ -0.0000223100000000, -0.0000464900000000, 0.0000040300000000 ] - [ 0.0002033900000000, -0.0000647100000000, -0.0000822400000000 ] - [ 0.0000239800000000, -0.0000729900000000, -0.0001074500000000 ] - [ 0.0001507500000000, -0.0000283100000000, 0.0000164800000000 ] - [ 0.0191725500000000, 0.0000176500000000, 0.0005947800000000 ] - [ -0.0037420900000000, -0.0000005200000000, 0.0000014700000000 ] - [ 0.0000821800000000, 0.0022058200000000, -0.0016180600000000 ] - [ 0.0000775200000000, -0.0022060400000000, 0.0016145400000000 ] - [ 0.0004543100000000, -0.0000004100000000, 0.0000006000000000 ] - [ -0.0003869900000000, 0.0000007600000000, -0.0000006700000000 ] - [ -0.0000044200000000, 0.0002214300000000, 0.0000035500000000 ] - [ -0.0000011700000000, -0.0002211400000000, -0.0000035900000000 ] - [ -0.0023945500000000, -0.0085963700000000, -0.0018414600000000 ] - [ -0.0024049400000000, 0.0088098200000000, 0.0017439300000000 ] - [ -0.0020595500000000, 0.0000989600000000, -0.0000436500000000 ] - [ 0.0183005100000000, 0.0004930200000000, -0.0001671600000000 ] - [ -0.0000025200000000, -0.0000455300000000, -0.0000577300000000 ] - [ -0.0000028200000000, 0.0002343000000000, -0.0000273200000000 ] - [ -0.0001049600000000, 0.0000955000000000, -0.0000434600000000 ] - [ 0.0000901800000000, 0.0001010600000000, -0.0000599300000000 ] - [ 0.0004257200000000, 0.0004083000000000, 0.0005919700000000 ] - [ -0.0005942800000000, -0.0002824300000000, -0.0004751800000000 ] - [ 0.0004236700000000, 0.0006362000000000, -0.0015996700000000 ] - [ -0.0008586300000000, -0.0001730100000000, 0.0008930800000000 ] - [ 0.0003566700000000, 0.0001470800000000, 0.0000367500000000 ] - [ -0.0006511600000000, 0.0000042700000000, -0.0000504500000000 ] - [ 0.0011794600000000, -0.0006033000000000, -0.0003430200000000 ] - [ -0.0010153700000000, 0.0002919100000000, -0.0005622100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0035427100000000, -0.0001395200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000689500000000 ] - [ 0.0030680800000000, -0.0017713600000000, -0.0001395200000000 ] - [ -0.0030680800000000, -0.0017713600000000, -0.0001395200000000 ] - [ 0.0000000000000000, -0.0002965700000000, 0.0009782400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002064500000000 ] - [ -0.0002568300000000, 0.0001482800000000, 0.0009782400000000 ] - [ 0.0002568300000000, 0.0001482800000000, 0.0009782400000000 ] - [ 0.0011326600000000, 0.0006539400000000, 0.0010383200000000 ] - [ -0.0011326600000000, 0.0006539400000000, 0.0010383200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000534500000000 ] - [ 0.0000000000000000, -0.0013078900000000, 0.0010383200000000 ] - [ -0.0009699400000000, -0.0005600000000000, 0.0009202800000000 ] - [ 0.0009699400000000, -0.0005600000000000, 0.0009202800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007780000000000 ] - [ 0.0000000000000000, 0.0011200000000000, 0.0009202800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2966781200000000 ] - [ 0.0000000000000000, -0.0016511900000000, -0.0019114300000000 ] - [ 0.0014299800000000, 0.0008256000000000, -0.0019114300000000 ] - [ -0.0014299800000000, 0.0008256000000000, -0.0019114300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019524200000000 ] - [ 0.0000000000000000, -0.0000198000000000, 0.0012385600000000 ] - [ 0.0000171500000000, 0.0000099000000000, 0.0012385600000000 ] - [ -0.0000171500000000, 0.0000099000000000, 0.0012385600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034693300000000 ] - [ 0.0000000000000000, 0.0002966500000000, 0.0006749900000000 ] - [ -0.0002569000000000, -0.0001483200000000, 0.0006749900000000 ] - [ 0.0002569000000000, -0.0001483200000000, 0.0006749900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0266544500000000 ] - [ 0.0000000000000000, -0.0019749200000000, -0.0019775400000000 ] - [ 0.0017103300000000, 0.0009874600000000, -0.0019775400000000 ] - [ -0.0017103300000000, 0.0009874600000000, -0.0019775400000000 ] - [ 0.0000000000000000, 0.0012488000000000, 0.0016578400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013196700000000 ] - [ 0.0010814900000000, -0.0006244000000000, 0.0016578400000000 ] - [ -0.0010814900000000, -0.0006244000000000, 0.0016578400000000 ] - [ 0.0000000000000000, -0.0069726200000000, 0.0014545300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015110600000000 ] - [ -0.0060384700000000, 0.0034863100000000, 0.0014545300000000 ] - [ 0.0060384700000000, 0.0034863100000000, 0.0014545300000000 ] - [ -0.0009460000000000, -0.0005461800000000, -0.0070831500000000 ] - [ 0.0009460000000000, -0.0005461800000000, -0.0070831500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031810500000000 ] - [ 0.0000000000000000, 0.0010923500000000, -0.0070831500000000 ] - [ -0.0001379600000000, -0.0000796500000000, 0.0007283900000000 ] - [ 0.0001379600000000, -0.0000796500000000, 0.0007283900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007976500000000 ] - [ 0.0000000000000000, 0.0001593000000000, 0.0007283900000000 ] - [ 0.0352282400000000, 0.0203390300000000, 0.0393422400000000 ] - [ 0.0019143700000000, 0.0000919500000000, 0.0010666900000000 ] - [ -0.0008293100000000, -0.0004788000000000, 0.0012210800000000 ] - [ 0.0010368100000000, 0.0016119100000000, 0.0010666900000000 ] - [ 0.0001416300000000, 0.0000817700000000, -0.0012611400000000 ] - [ -0.0001031200000000, 0.0000691700000000, -0.0008374800000000 ] - [ 0.0000361100000000, 0.0000208500000000, -0.0009340900000000 ] - [ 0.0000083500000000, -0.0001238900000000, -0.0008374800000000 ] - [ -0.0001830300000000, -0.0002857600000000, -0.0003884000000000 ] - [ 0.0002464800000000, 0.0001423000000000, -0.0004352900000000 ] - [ -0.0003389900000000, -0.0000156300000000, -0.0003884000000000 ] - [ 0.0015483600000000, 0.0008939500000000, -0.0024250300000000 ] - [ 0.0019407500000000, 0.0010604800000000, -0.0005955100000000 ] - [ -0.0008210000000000, -0.0004740100000000, 0.0007767600000000 ] - [ 0.0018887700000000, 0.0011505000000000, -0.0005955100000000 ] - [ -0.0054284400000000, -0.0031341100000000, -0.0050096400000000 ] - [ 0.0000000000000000, -0.0017879000000000, -0.0024250300000000 ] - [ 0.0000000000000000, -0.0002846100000000, -0.0004352900000000 ] - [ -0.0001559600000000, 0.0003013900000000, -0.0003884000000000 ] - [ 0.0001559600000000, 0.0003013900000000, -0.0003884000000000 ] - [ 0.0000000000000000, 0.0062682200000000, -0.0050096400000000 ] - [ 0.0000000000000000, 0.0009480100000000, 0.0007767600000000 ] - [ -0.0000519700000000, -0.0022109800000000, -0.0005955100000000 ] - [ 0.0000519700000000, -0.0022109800000000, -0.0005955100000000 ] - [ -0.0019143700000000, 0.0000919500000000, 0.0010666900000000 ] - [ -0.0352282400000000, 0.0203390300000000, 0.0393422400000000 ] - [ 0.0008293100000000, -0.0004788000000000, 0.0012210800000000 ] - [ -0.0010368100000000, 0.0016119100000000, 0.0010666900000000 ] - [ 0.0001031200000000, 0.0000691700000000, -0.0008374800000000 ] - [ -0.0001416300000000, 0.0000817700000000, -0.0012611400000000 ] - [ -0.0000361100000000, 0.0000208500000000, -0.0009340900000000 ] - [ -0.0000083500000000, -0.0001238900000000, -0.0008374800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1826571200000000 ] - [ 0.0000000000000000, 0.0012237500000000, 0.0022059000000000 ] - [ -0.0010598000000000, -0.0006118800000000, 0.0022059000000000 ] - [ 0.0010598000000000, -0.0006118800000000, 0.0022059000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018968900000000 ] - [ 0.0000000000000000, -0.0001247700000000, -0.0010683900000000 ] - [ 0.0001080600000000, 0.0000623900000000, -0.0010683900000000 ] - [ -0.0001080600000000, 0.0000623900000000, -0.0010683900000000 ] - [ -0.0008775500000000, -0.0017038600000000, 0.0010666900000000 ] - [ 0.0008775500000000, -0.0017038600000000, 0.0010666900000000 ] - [ 0.0000000000000000, 0.0009576100000000, 0.0012210800000000 ] - [ 0.0000000000000000, -0.0406780600000000, 0.0393422400000000 ] - [ 0.0001114600000000, 0.0000547200000000, -0.0008374800000000 ] - [ -0.0001114600000000, 0.0000547200000000, -0.0008374800000000 ] - [ 0.0000000000000000, -0.0000417000000000, -0.0009340900000000 ] - [ 0.0000000000000000, -0.0001635400000000, -0.0012611400000000 ] - [ 0.0001830300000000, -0.0002857600000000, -0.0003884000000000 ] - [ -0.0002464800000000, 0.0001423000000000, -0.0004352900000000 ] - [ -0.0015483600000000, 0.0008939500000000, -0.0024250300000000 ] - [ 0.0003389900000000, -0.0000156300000000, -0.0003884000000000 ] - [ -0.0019407500000000, 0.0010604800000000, -0.0005955100000000 ] - [ 0.0008210000000000, -0.0004740100000000, 0.0007767600000000 ] - [ 0.0054284400000000, -0.0031341100000000, -0.0050096400000000 ] - [ -0.0018887700000000, 0.0011505000000000, -0.0005955100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0035241200000000, -0.0002105800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002659200000000 ] - [ -0.0030519700000000, 0.0017620600000000, -0.0002105800000000 ] - [ 0.0030519700000000, 0.0017620600000000, -0.0002105800000000 ] - [ 0.0000000000000000, 0.0002959200000000, -0.0013074000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005332600000000 ] - [ 0.0002562800000000, -0.0001479600000000, -0.0013074000000000 ] - [ -0.0002562800000000, -0.0001479600000000, -0.0013074000000000 ] - [ -0.0011166600000000, -0.0006447100000000, -0.0007146600000000 ] - [ 0.0011166600000000, -0.0006447100000000, -0.0007146600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002706600000000 ] - [ 0.0000000000000000, 0.0012894100000000, -0.0007146600000000 ] - [ 0.0009705600000000, 0.0005603500000000, -0.0005847400000000 ] - [ -0.0009705600000000, 0.0005603500000000, -0.0005847400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004435300000000 ] - [ 0.0000000000000000, -0.0011207100000000, -0.0005847400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3104364600000000 ] - [ 0.0000000000000000, 0.0016693700000000, 0.0022137300000000 ] - [ -0.0014457100000000, -0.0008346800000000, 0.0022137300000000 ] - [ 0.0014457100000000, -0.0008346800000000, 0.0022137300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016298500000000 ] - [ 0.0000000000000000, 0.0000187500000000, -0.0009374400000000 ] - [ -0.0000162400000000, -0.0000093800000000, -0.0009374400000000 ] - [ 0.0000162400000000, -0.0000093800000000, -0.0009374400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037071900000000 ] - [ 0.0000000000000000, -0.0002882800000000, -0.0009720800000000 ] - [ 0.0002496600000000, 0.0001441400000000, -0.0009720800000000 ] - [ -0.0002496600000000, 0.0001441400000000, -0.0009720800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0272349600000000 ] - [ 0.0000000000000000, 0.0019837100000000, 0.0016863900000000 ] - [ -0.0017179400000000, -0.0009918500000000, 0.0016863900000000 ] - [ 0.0017179400000000, -0.0009918500000000, 0.0016863900000000 ] - [ 0.0000000000000000, -0.0012269900000000, -0.0006918500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003688400000000 ] - [ -0.0010626100000000, 0.0006135000000000, -0.0006918500000000 ] - [ 0.0010626100000000, 0.0006135000000000, -0.0006918500000000 ] - [ 0.0000000000000000, 0.0069765000000000, -0.0004912800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024734200000000 ] - [ 0.0060418300000000, -0.0034882500000000, -0.0004912800000000 ] - [ -0.0060418300000000, -0.0034882500000000, -0.0004912800000000 ] - [ 0.0008953800000000, 0.0005169500000000, 0.0061682300000000 ] - [ -0.0008953800000000, 0.0005169500000000, 0.0061682300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022135100000000 ] - [ 0.0000000000000000, -0.0010339000000000, 0.0061682300000000 ] - [ 0.0001369700000000, 0.0000790800000000, -0.0016754600000000 ] - [ -0.0001369700000000, 0.0000790800000000, -0.0016754600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017460800000000 ] - [ 0.0000000000000000, -0.0001581600000000, -0.0016754600000000 ] - [ -0.0348896900000000, -0.0201435700000000, -0.0396942100000000 ] - [ -0.0021120300000000, -0.0001966400000000, -0.0011575700000000 ] - [ 0.0006719000000000, 0.0003879200000000, -0.0012992800000000 ] - [ -0.0012263100000000, -0.0017307500000000, -0.0011575700000000 ] - [ -0.0003175500000000, -0.0001833400000000, 0.0011479100000000 ] - [ -0.0000621500000000, -0.0001649200000000, 0.0007429100000000 ] - [ -0.0002032100000000, -0.0001173200000000, 0.0008356000000000 ] - [ -0.0001739000000000, 0.0000286400000000, 0.0007429100000000 ] - [ 0.0003427500000000, 0.0003778700000000, 0.0004814100000000 ] - [ -0.0000774500000000, -0.0000447200000000, 0.0005325500000000 ] - [ 0.0004986200000000, 0.0001078900000000, 0.0004814100000000 ] - [ -0.0013628600000000, -0.0007868500000000, 0.0024686100000000 ] - [ -0.0017752500000000, -0.0009653200000000, 0.0006815000000000 ] - [ 0.0009936400000000, 0.0005736800000000, -0.0006820000000000 ] - [ -0.0017236200000000, -0.0010547500000000, 0.0006815000000000 ] - [ 0.0055999100000000, 0.0032331100000000, 0.0051074500000000 ] - [ 0.0000000000000000, 0.0015736900000000, 0.0024686100000000 ] - [ 0.0000000000000000, 0.0000894400000000, 0.0005325500000000 ] - [ 0.0001558700000000, -0.0004857600000000, 0.0004814100000000 ] - [ -0.0001558700000000, -0.0004857600000000, 0.0004814100000000 ] - [ 0.0000000000000000, -0.0064662200000000, 0.0051074500000000 ] - [ 0.0000000000000000, -0.0011473600000000, -0.0006820000000000 ] - [ 0.0000516300000000, 0.0020200700000000, 0.0006815000000000 ] - [ -0.0000516300000000, 0.0020200700000000, 0.0006815000000000 ] - [ 0.0021120300000000, -0.0001966400000000, -0.0011575700000000 ] - [ 0.0348896900000000, -0.0201435700000000, -0.0396942100000000 ] - [ -0.0006719000000000, 0.0003879200000000, -0.0012992800000000 ] - [ 0.0012263100000000, -0.0017307500000000, -0.0011575700000000 ] - [ 0.0000621500000000, -0.0001649200000000, 0.0007429100000000 ] - [ 0.0003175500000000, -0.0001833400000000, 0.0011479100000000 ] - [ 0.0002032100000000, -0.0001173200000000, 0.0008356000000000 ] - [ 0.0001739000000000, 0.0000286400000000, 0.0007429100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1951059100000000 ] - [ 0.0000000000000000, -0.0012259700000000, -0.0022120000000000 ] - [ 0.0010617200000000, 0.0006129800000000, -0.0022120000000000 ] - [ -0.0010617200000000, 0.0006129800000000, -0.0022120000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018885600000000 ] - [ 0.0000000000000000, 0.0001253400000000, 0.0010670100000000 ] - [ -0.0001085500000000, -0.0000626700000000, 0.0010670100000000 ] - [ 0.0001085500000000, -0.0000626700000000, 0.0010670100000000 ] - [ 0.0008857200000000, 0.0019273900000000, -0.0011575700000000 ] - [ -0.0008857200000000, 0.0019273900000000, -0.0011575700000000 ] - [ 0.0000000000000000, -0.0007758500000000, -0.0012992800000000 ] - [ 0.0000000000000000, 0.0402871500000000, -0.0396942100000000 ] - [ -0.0001117500000000, 0.0001362800000000, 0.0007429100000000 ] - [ 0.0001117500000000, 0.0001362800000000, 0.0007429100000000 ] - [ 0.0000000000000000, 0.0002346400000000, 0.0008356000000000 ] - [ 0.0000000000000000, 0.0003666700000000, 0.0011479100000000 ] - [ -0.0003427500000000, 0.0003778700000000, 0.0004814100000000 ] - [ 0.0000774500000000, -0.0000447200000000, 0.0005325500000000 ] - [ 0.0013628600000000, -0.0007868500000000, 0.0024686100000000 ] - [ -0.0004986200000000, 0.0001078900000000, 0.0004814100000000 ] - [ 0.0017752500000000, -0.0009653200000000, 0.0006815000000000 ] - [ -0.0009936400000000, 0.0005736800000000, -0.0006820000000000 ] - [ -0.0055999100000000, 0.0032331100000000, 0.0051074500000000 ] - [ 0.0017236200000000, -0.0010547500000000, 0.0006815000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0049006700000000, -0.0000054900000000, -0.0001404000000000 ] - [ 0.0011206800000000, -0.0000004200000000, -0.0001625800000000 ] - [ 0.0000094600000000, -0.0006411700000000, 0.0002297500000000 ] - [ 0.0000099000000000, 0.0006423500000000, -0.0005486400000000 ] - [ -0.0004258000000000, -0.0000017800000000, -0.0001558700000000 ] - [ 0.0005173300000000, -0.0000012400000000, -0.0001580400000000 ] - [ -0.0000162200000000, -0.0003057600000000, -0.0002592100000000 ] - [ -0.0000139300000000, 0.0003085400000000, -0.0000591400000000 ] - [ 0.0033994100000000, -0.0044179900000000, -0.0031858400000000 ] - [ 0.0033913900000000, 0.0043848200000000, 0.0034758400000000 ] - [ -0.0042287600000000, -0.0000037000000000, 0.0001616100000000 ] - [ 0.0013017400000000, 0.0000040200000000, 0.0001582900000000 ] - [ -0.0000094100000000, -0.0000524100000000, 0.0003663600000000 ] - [ -0.0000096800000000, 0.0000512900000000, -0.0000457100000000 ] - [ -0.0000993500000000, 0.0000004100000000, 0.0001614200000000 ] - [ 0.0001133400000000, 0.0000010800000000, 0.0001600300000000 ] - [ -0.0007432900000000, -0.0000001600000000, 0.0001484900000000 ] - [ 0.0007488300000000, 0.0000014100000000, 0.0001487500000000 ] - [ 0.0002980200000000, -0.0005993500000000, 0.0012168700000000 ] - [ 0.0003052500000000, 0.0006024000000000, -0.0009217700000000 ] - [ -0.0011787100000000, -0.0000086900000000, 0.0001290700000000 ] - [ 0.0014854400000000, 0.0000041500000000, 0.0001449000000000 ] - [ -0.0002450400000000, -0.0005429800000000, -0.0058696300000000 ] - [ -0.0002370300000000, 0.0005450100000000, 0.0062108400000000 ] - [ -0.0000411100000000, 0.0000808000000000, -0.0001452000000000 ] - [ -0.0005922800000000, -0.0000083900000000, -0.0001460600000000 ] - [ 0.0259348000000000, -0.0149537800000000, 0.0007118300000000 ] - [ 0.0261238100000000, 0.0151471100000000, -0.0011317200000000 ] - [ -0.0001155800000000, -0.0000046100000000, -0.0001495300000000 ] - [ 0.0001276900000000, 0.0000015400000000, -0.0001443200000000 ] - [ -0.0000049800000000, -0.0000643200000000, -0.0000134500000000 ] - [ -0.0000047800000000, 0.0000616300000000, -0.0002811400000000 ] - [ -0.2239967200000000, -0.0029040000000000, 0.0037973100000000 ] - [ 0.0075173200000000, -0.0000111800000000, 0.0004831900000000 ] - [ -0.0002586200000000, -0.0044722100000000, -0.0003279100000000 ] - [ -0.0002364800000000, 0.0044944900000000, 0.0012836800000000 ] - [ -0.0002407200000000, -0.0000009700000000, 0.0004785700000000 ] - [ 0.0002491500000000, -0.0000009600000000, 0.0004777200000000 ] - [ -0.0000060100000000, -0.0001470500000000, 0.0004231500000000 ] - [ -0.0000043000000000, 0.0001468800000000, 0.0005329800000000 ] - [ -0.0000245300000000, -0.0007037000000000, -0.0010936600000000 ] - [ -0.0000207100000000, 0.0007018700000000, 0.0001364300000000 ] - [ -0.0012406300000000, 0.0000005400000000, -0.0004792600000000 ] - [ 0.0006897600000000, 0.0000016700000000, -0.0004759400000000 ] - [ -0.0004554800000000, -0.0012240100000000, 0.0012445300000000 ] - [ -0.0004544100000000, 0.0012054800000000, -0.0022190400000000 ] - [ -0.0025583700000000, 0.0000098200000000, -0.0004778100000000 ] - [ 0.0027124900000000, 0.0000122800000000, -0.0004770800000000 ] - [ 0.0004617600000000, 0.0003456000000000, 0.0002855400000000 ] - [ -0.0006206100000000, -0.0003988800000000, -0.0004043800000000 ] - [ 0.0007650400000000, 0.0006596900000000, -0.0012145900000000 ] - [ -0.0007228400000000, -0.0003844800000000, 0.0004134900000000 ] - [ 0.0011512200000000, 0.0005217100000000, -0.0008195800000000 ] - [ -0.0012062700000000, -0.0006506000000000, 0.0006459800000000 ] - [ 0.0015378900000000, 0.0008611100000000, 0.0005791400000000 ] - [ -0.0018235800000000, -0.0010404200000000, -0.0010472100000000 ] - [ 0.0931817300000000, 0.0438425300000000, -0.0711424400000000 ] - [ -0.0089764700000000, -0.0011179400000000, 0.0008282900000000 ] - [ 0.0010089500000000, 0.0013358000000000, -0.0005879900000000 ] - [ -0.0004961900000000, -0.0008694000000000, 0.0003111700000000 ] - [ 0.0002395400000000, 0.0000671000000000, -0.0000412600000000 ] - [ -0.0000737900000000, 0.0000209800000000, 0.0001283400000000 ] - [ 0.0000600400000000, 0.0001035000000000, -0.0000079700000000 ] - [ 0.0001105200000000, -0.0000074700000000, 0.0000811900000000 ] - [ 0.0177921200000000, 0.0002079800000000, 0.0001958900000000 ] - [ -0.0013060700000000, -0.0000883900000000, 0.0000467500000000 ] - [ -0.0030327800000000, 0.0074011600000000, 0.0005592600000000 ] - [ -0.0030353100000000, -0.0076052500000000, -0.0004632700000000 ] - [ 0.0001216500000000, -0.0000947700000000, 0.0000438900000000 ] - [ -0.0001217100000000, -0.0000962100000000, 0.0000452900000000 ] - [ 0.0000046900000000, 0.0000466900000000, 0.0000973500000000 ] - [ 0.0000042100000000, -0.0002399800000000, -0.0000085100000000 ] - [ -0.0004446100000000, 0.0003014500000000, 0.0003140100000000 ] - [ 0.0006225400000000, -0.0004406000000000, -0.0003694400000000 ] - [ 0.0009346900000000, -0.0007522900000000, 0.0011365900000000 ] - [ -0.0005476100000000, 0.0002841100000000, -0.0005083800000000 ] - [ -0.0010258000000000, 0.0005494600000000, -0.0007220100000000 ] - [ 0.0013180900000000, -0.0006087000000000, 0.0007270600000000 ] - [ 0.0017132400000000, -0.0009654800000000, -0.0006753700000000 ] - [ -0.0016393100000000, 0.0009354300000000, 0.0009499000000000 ] - [ 0.0002477500000000, -0.0000003100000000, -0.0000020100000000 ] - [ -0.0002485900000000, -0.0000000200000000, -0.0000014600000000 ] - [ -0.0000301500000000, 0.0001600300000000, -0.0003888700000000 ] - [ -0.0000290300000000, -0.0001598300000000, 0.0003859100000000 ] - [ 0.0007248200000000, -0.0000252200000000, 0.0000311700000000 ] - [ -0.0001430400000000, 0.0000015300000000, 0.0000002400000000 ] - [ -0.0051821100000000, 0.0034031400000000, 0.0087394300000000 ] - [ -0.0051884300000000, -0.0034214800000000, -0.0088000100000000 ] - [ -0.0002542600000000, 0.0005201300000000, 0.0014582800000000 ] - [ -0.0002574000000000, -0.0003293400000000, -0.0015411800000000 ] - [ 0.0000737000000000, 0.0000962200000000, -0.0000450100000000 ] - [ -0.0000562200000000, 0.0000937200000000, -0.0000456200000000 ] - [ 0.0001474500000000, 0.0006120000000000, -0.0014435800000000 ] - [ 0.0001517400000000, -0.0004093100000000, 0.0013483100000000 ] - [ -0.0000766900000000, 0.0000898900000000, -0.0000468800000000 ] - [ -0.0000201200000000, 0.0000952600000000, -0.0000571200000000 ] - [ 0.0898204200000000, -0.0412881800000000, 0.0679000700000000 ] - [ -0.0091717400000000, 0.0012064800000000, -0.0007269900000000 ] - [ -0.0006266600000000, 0.0009252700000000, -0.0002273100000000 ] - [ 0.0008305100000000, -0.0012341700000000, 0.0006751700000000 ] - [ 0.0000658700000000, 0.0000311800000000, 0.0001304200000000 ] - [ -0.0002475500000000, 0.0000767800000000, -0.0000393300000000 ] - [ -0.0000656900000000, 0.0001067400000000, 0.0000177800000000 ] - [ -0.0001117800000000, -0.0000072200000000, 0.0000892000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0122571200000000 ] - [ 0.0000000000000000, -0.0001044600000000, -0.0000674400000000 ] - [ 0.0000904600000000, 0.0000522300000000, -0.0000674400000000 ] - [ -0.0000904600000000, 0.0000522300000000, -0.0000674400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022548900000000 ] - [ 0.0000000000000000, 0.0002930800000000, 0.0004471000000000 ] - [ -0.0002538200000000, -0.0001465400000000, 0.0004471000000000 ] - [ 0.0002538200000000, -0.0001465400000000, 0.0004471000000000 ] - [ -0.0039059900000000, 0.0022551300000000, 0.0013692400000000 ] - [ 0.0039059900000000, 0.0022551300000000, 0.0013692400000000 ] - [ 0.0000000000000000, -0.0045102500000000, 0.0013692400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000398700000000 ] - [ 0.0000124000000000, -0.0000071600000000, 0.0011639100000000 ] - [ -0.0000124000000000, -0.0000071600000000, 0.0011639100000000 ] - [ 0.0000000000000000, 0.0000143100000000, 0.0011639100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007961800000000 ] - [ 0.0000000000000000, 0.0009235400000000, 0.0013228900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009897200000000 ] - [ 0.0007998100000000, -0.0004617700000000, 0.0013228900000000 ] - [ -0.0007998100000000, -0.0004617700000000, 0.0013228900000000 ] - [ 0.0000000000000000, -0.0027436600000000, 0.0011237700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018427100000000 ] - [ -0.0023760800000000, 0.0013718300000000, 0.0011237700000000 ] - [ 0.0023760800000000, 0.0013718300000000, 0.0011237700000000 ] - [ 0.0000000000000000, 0.0066045200000000, -0.0067851300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028373100000000 ] - [ 0.0057196800000000, -0.0033022600000000, -0.0067851300000000 ] - [ -0.0057196800000000, -0.0033022600000000, -0.0067851300000000 ] - [ 0.0000000000000000, -0.0000733400000000, 0.0010508100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011201500000000 ] - [ -0.0000635100000000, 0.0000366700000000, 0.0010508100000000 ] - [ 0.0000635100000000, 0.0000366700000000, 0.0010508100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2684184400000000 ] - [ 0.0000000000000000, 0.0009364600000000, -0.0031945000000000 ] - [ -0.0008110000000000, -0.0004682300000000, -0.0031945000000000 ] - [ 0.0008110000000000, -0.0004682300000000, -0.0031945000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019250400000000 ] - [ 0.0000000000000000, 0.0000629000000000, 0.0016021400000000 ] - [ -0.0000544700000000, -0.0000314500000000, 0.0016021400000000 ] - [ 0.0000544700000000, -0.0000314500000000, 0.0016021400000000 ] - [ -0.0006095400000000, 0.0003519200000000, 0.0010144500000000 ] - [ 0.0006095400000000, 0.0003519200000000, 0.0010144500000000 ] - [ 0.0000000000000000, -0.0007038300000000, 0.0010144500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002769200000000 ] - [ 0.0017219200000000, -0.0009941500000000, 0.0015068200000000 ] - [ -0.0017219200000000, -0.0009941500000000, 0.0015068200000000 ] - [ 0.0000000000000000, 0.0019883000000000, 0.0015068200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010077800000000 ] - [ 0.0003795100000000, -0.0007316600000000, -0.0012836500000000 ] - [ -0.0003885800000000, -0.0002243500000000, -0.0005821300000000 ] - [ -0.0004438800000000, 0.0006944900000000, -0.0012836500000000 ] - [ 0.0002398500000000, 0.0001384800000000, -0.0004252500000000 ] - [ -0.0002594400000000, 0.0007606200000000, -0.0006533700000000 ] - [ 0.0009540600000000, 0.0005508200000000, -0.0010886800000000 ] - [ 0.0005290000000000, -0.0006049900000000, -0.0006533700000000 ] - [ -0.0006183500000000, -0.0003570000000000, -0.0001538900000000 ] - [ -0.0654420200000000, -0.0377829700000000, 0.0837542500000000 ] - [ -0.0033488500000000, 0.0000364100000000, 0.0018454200000000 ] - [ 0.0002779400000000, 0.0001604700000000, 0.0014521000000000 ] - [ -0.0016429000000000, -0.0029183900000000, 0.0018454200000000 ] - [ 0.0001637900000000, 0.0000945600000000, -0.0010181100000000 ] - [ 0.0001893500000000, 0.0000455100000000, -0.0007742500000000 ] - [ 0.0002378100000000, 0.0001373000000000, -0.0008762700000000 ] - [ 0.0001340800000000, 0.0001412200000000, -0.0007742500000000 ] - [ 0.0000000000000000, 0.0755659400000000, 0.0837542500000000 ] - [ 0.0000000000000000, -0.0003209300000000, 0.0014521000000000 ] - [ -0.0017059500000000, 0.0028819900000000, 0.0018454200000000 ] - [ 0.0017059500000000, 0.0028819900000000, 0.0018454200000000 ] - [ 0.0000000000000000, -0.0001891300000000, -0.0010181100000000 ] - [ 0.0000000000000000, -0.0002746000000000, -0.0008762700000000 ] - [ 0.0000552600000000, -0.0001867300000000, -0.0007742500000000 ] - [ -0.0000552600000000, -0.0001867300000000, -0.0007742500000000 ] - [ 0.0003885800000000, -0.0002243500000000, -0.0005821300000000 ] - [ -0.0003795100000000, -0.0007316600000000, -0.0012836500000000 ] - [ 0.0004438800000000, 0.0006944900000000, -0.0012836500000000 ] - [ -0.0002398500000000, 0.0001384800000000, -0.0004252500000000 ] - [ -0.0009540600000000, 0.0005508200000000, -0.0010886800000000 ] - [ 0.0002594400000000, 0.0007606200000000, -0.0006533700000000 ] - [ -0.0005290000000000, -0.0006049900000000, -0.0006533700000000 ] - [ 0.0006183500000000, -0.0003570000000000, -0.0001538900000000 ] - [ 0.0000000000000000, -0.0001587900000000, -0.0012804400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011794600000000 ] - [ -0.0001375200000000, 0.0000794000000000, -0.0012804400000000 ] - [ 0.0001375200000000, 0.0000794000000000, -0.0012804400000000 ] - [ 0.0000000000000000, 0.0027472500000000, 0.0058418000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023683100000000 ] - [ 0.0023791900000000, -0.0013736200000000, 0.0058418000000000 ] - [ -0.0023791900000000, -0.0013736200000000, 0.0058418000000000 ] - [ 0.0008233900000000, 0.0000371700000000, -0.0012836500000000 ] - [ -0.0008233900000000, 0.0000371700000000, -0.0012836500000000 ] - [ 0.0000000000000000, 0.0004486900000000, -0.0005821300000000 ] - [ 0.0000000000000000, -0.0002769500000000, -0.0004252500000000 ] - [ -0.0007884400000000, -0.0001556300000000, -0.0006533700000000 ] - [ 0.0007884400000000, -0.0001556300000000, -0.0006533700000000 ] - [ 0.0000000000000000, -0.0011016500000000, -0.0010886800000000 ] - [ 0.0000000000000000, 0.0007140100000000, -0.0001538900000000 ] - [ 0.0654420200000000, -0.0377829700000000, 0.0837542500000000 ] - [ 0.0033488500000000, 0.0000364100000000, 0.0018454200000000 ] - [ 0.0016429000000000, -0.0029183900000000, 0.0018454200000000 ] - [ -0.0002779400000000, 0.0001604700000000, 0.0014521000000000 ] - [ -0.0001637900000000, 0.0000945600000000, -0.0010181100000000 ] - [ -0.0001893500000000, 0.0000455100000000, -0.0007742500000000 ] - [ -0.0001340800000000, 0.0001412200000000, -0.0007742500000000 ] - [ -0.0002378100000000, 0.0001373000000000, -0.0008762700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0128017800000000 ] - [ 0.0000000000000000, 0.0001060800000000, -0.0002585900000000 ] - [ -0.0000918700000000, -0.0000530400000000, -0.0002585900000000 ] - [ 0.0000918700000000, -0.0000530400000000, -0.0002585900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025809000000000 ] - [ 0.0000000000000000, -0.0002928800000000, -0.0007826900000000 ] - [ 0.0002536400000000, 0.0001464400000000, -0.0007826900000000 ] - [ -0.0002536400000000, 0.0001464400000000, -0.0007826900000000 ] - [ 0.0039278000000000, -0.0022677200000000, -0.0010189800000000 ] - [ -0.0039278000000000, -0.0022677200000000, -0.0010189800000000 ] - [ 0.0000000000000000, 0.0045354300000000, -0.0010189800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003745900000000 ] - [ -0.0000116100000000, 0.0000067000000000, -0.0008322100000000 ] - [ 0.0000116100000000, 0.0000067000000000, -0.0008322100000000 ] - [ 0.0000000000000000, -0.0000134000000000, -0.0008322100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004652100000000 ] - [ 0.0000000000000000, -0.0009432500000000, -0.0010297500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006958000000000 ] - [ -0.0008168800000000, 0.0004716300000000, -0.0010297500000000 ] - [ 0.0008168800000000, 0.0004716300000000, -0.0010297500000000 ] - [ 0.0000000000000000, 0.0027322200000000, -0.0008232400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021400800000000 ] - [ 0.0023661700000000, -0.0013661100000000, -0.0008232400000000 ] - [ -0.0023661700000000, -0.0013661100000000, -0.0008232400000000 ] - [ 0.0000000000000000, -0.0065320500000000, 0.0064680800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025527400000000 ] - [ -0.0056569200000000, 0.0032660200000000, 0.0064680800000000 ] - [ 0.0056569200000000, 0.0032660200000000, 0.0064680800000000 ] - [ 0.0000000000000000, 0.0000635000000000, -0.0013535600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014246400000000 ] - [ 0.0000549900000000, -0.0000317500000000, -0.0013535600000000 ] - [ -0.0000549900000000, -0.0000317500000000, -0.0013535600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2740152900000000 ] - [ 0.0000000000000000, -0.0009295900000000, 0.0041551000000000 ] - [ 0.0008050500000000, 0.0004647900000000, 0.0041551000000000 ] - [ -0.0008050500000000, 0.0004647900000000, 0.0041551000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009627800000000 ] - [ 0.0000000000000000, -0.0000623900000000, -0.0006513200000000 ] - [ 0.0000540300000000, 0.0000311900000000, -0.0006513200000000 ] - [ -0.0000540300000000, 0.0000311900000000, -0.0006513200000000 ] - [ 0.0006187400000000, -0.0003572300000000, -0.0019856100000000 ] - [ -0.0006187400000000, -0.0003572300000000, -0.0019856100000000 ] - [ 0.0000000000000000, 0.0007144500000000, -0.0019856100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012289000000000 ] - [ -0.0017376400000000, 0.0010032300000000, -0.0024906700000000 ] - [ 0.0017376400000000, 0.0010032300000000, -0.0024906700000000 ] - [ 0.0000000000000000, -0.0020064500000000, -0.0024906700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000527800000000 ] - [ -0.0005509800000000, 0.0006458600000000, 0.0012099000000000 ] - [ 0.0002255900000000, 0.0001302500000000, 0.0004936700000000 ] - [ 0.0002838400000000, -0.0008000900000000, 0.0012099000000000 ] - [ -0.0004112400000000, -0.0002374300000000, 0.0003254700000000 ] - [ 0.0000890600000000, -0.0008588100000000, 0.0005748000000000 ] - [ -0.0011323100000000, -0.0006537400000000, 0.0009978400000000 ] - [ -0.0006992200000000, 0.0005065300000000, 0.0005748000000000 ] - [ 0.0004453500000000, 0.0002571200000000, 0.0000551400000000 ] - [ 0.0682319700000000, 0.0393937500000000, -0.0851799800000000 ] - [ 0.0035008400000000, 0.0000576100000000, -0.0017520400000000 ] - [ -0.0001094500000000, -0.0000631900000000, -0.0013775000000000 ] - [ 0.0018003100000000, 0.0030030100000000, -0.0017520400000000 ] - [ 0.0000003500000000, 0.0000002000000000, 0.0011008900000000 ] - [ -0.0000188400000000, 0.0000523000000000, 0.0008746000000000 ] - [ -0.0000692600000000, -0.0000399900000000, 0.0009711900000000 ] - [ 0.0000358700000000, -0.0000424600000000, 0.0008746000000000 ] - [ 0.0000000000000000, -0.0787874900000000, -0.0851799800000000 ] - [ 0.0000000000000000, 0.0001263800000000, -0.0013775000000000 ] - [ 0.0017005300000000, -0.0030606200000000, -0.0017520400000000 ] - [ -0.0017005300000000, -0.0030606200000000, -0.0017520400000000 ] - [ 0.0000000000000000, -0.0000004000000000, 0.0011008900000000 ] - [ 0.0000000000000000, 0.0000799700000000, 0.0009711900000000 ] - [ -0.0000547100000000, -0.0000098400000000, 0.0008746000000000 ] - [ 0.0000547100000000, -0.0000098400000000, 0.0008746000000000 ] - [ -0.0002255900000000, 0.0001302500000000, 0.0004936700000000 ] - [ 0.0005509800000000, 0.0006458600000000, 0.0012099000000000 ] - [ -0.0002838400000000, -0.0008000900000000, 0.0012099000000000 ] - [ 0.0004112400000000, -0.0002374300000000, 0.0003254700000000 ] - [ 0.0011323100000000, -0.0006537400000000, 0.0009978400000000 ] - [ -0.0000890600000000, -0.0008588100000000, 0.0005748000000000 ] - [ 0.0006992200000000, 0.0005065300000000, 0.0005748000000000 ] - [ -0.0004453500000000, 0.0002571200000000, 0.0000551400000000 ] - [ 0.0000000000000000, 0.0001570400000000, 0.0012835700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011786600000000 ] - [ 0.0001360000000000, -0.0000785200000000, 0.0012835700000000 ] - [ -0.0001360000000000, -0.0000785200000000, 0.0012835700000000 ] - [ 0.0000000000000000, -0.0027514000000000, -0.0058119300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023625000000000 ] - [ -0.0023827800000000, 0.0013757000000000, -0.0058119300000000 ] - [ 0.0023827800000000, 0.0013757000000000, -0.0058119300000000 ] - [ -0.0008348200000000, 0.0001542300000000, 0.0012099000000000 ] - [ 0.0008348200000000, 0.0001542300000000, 0.0012099000000000 ] - [ 0.0000000000000000, -0.0002604900000000, 0.0004936700000000 ] - [ 0.0000000000000000, 0.0004748600000000, 0.0003254700000000 ] - [ 0.0007882800000000, 0.0003522800000000, 0.0005748000000000 ] - [ -0.0007882800000000, 0.0003522800000000, 0.0005748000000000 ] - [ 0.0000000000000000, 0.0013074800000000, 0.0009978400000000 ] - [ 0.0000000000000000, -0.0005142500000000, 0.0000551400000000 ] - [ -0.0682319700000000, 0.0393937500000000, -0.0851799800000000 ] - [ -0.0035008400000000, 0.0000576100000000, -0.0017520400000000 ] - [ -0.0018003100000000, 0.0030030100000000, -0.0017520400000000 ] - [ 0.0001094500000000, -0.0000631900000000, -0.0013775000000000 ] - [ -0.0000003500000000, 0.0000002000000000, 0.0011008900000000 ] - [ 0.0000188400000000, 0.0000523000000000, 0.0008746000000000 ] - [ -0.0000358700000000, -0.0000424600000000, 0.0008746000000000 ] - [ 0.0000692600000000, -0.0000399900000000, 0.0009711900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016564900000000, 0.0029684100000000, 0.0007368000000000 ] - [ -0.0019899000000000, -0.0012135600000000, -0.0008112200000000 ] - [ 0.0026610200000000, 0.0008858400000000, -0.0004496400000000 ] - [ -0.0013190400000000, -0.0010692300000000, 0.0002404200000000 ] - [ 0.0000456800000000, 0.0000489300000000, -0.0001244000000000 ] - [ -0.0000362900000000, -0.0000186500000000, 0.0000494200000000 ] - [ 0.0000669300000000, 0.0000093800000000, -0.0000863500000000 ] - [ -0.0000744500000000, -0.0000463100000000, -0.0002017300000000 ] - [ 0.0026840800000000, 0.0003778800000000, -0.0004487600000000 ] - [ -0.0011015800000000, 0.0002977800000000, 0.0012077900000000 ] - [ -0.0000961100000000, 0.0003464300000000, -0.0000389300000000 ] - [ 0.0000623600000000, -0.0006678600000000, 0.0007055900000000 ] - [ 0.0002697900000000, 0.0001014300000000, 0.0008923200000000 ] - [ -0.0002609000000000, 0.0001772400000000, 0.0000143400000000 ] - [ -0.0000675000000000, 0.0000296900000000, 0.0002727700000000 ] - [ 0.0000814900000000, -0.0002912200000000, 0.0000831500000000 ] - [ 0.0880272700000000, 0.0399503900000000, 0.0340100700000000 ] - [ -0.0094733600000000, 0.0046276500000000, 0.0021756600000000 ] - [ 0.0008654500000000, 0.0016840100000000, -0.0006073400000000 ] - [ -0.0002485000000000, -0.0074543600000000, 0.0012812000000000 ] - [ 0.0001203600000000, 0.0000096500000000, 0.0003846600000000 ] - [ -0.0001114100000000, 0.0000769100000000, 0.0001254500000000 ] - [ -0.0000655800000000, 0.0000251300000000, 0.0002666000000000 ] - [ 0.0000611200000000, -0.0001033600000000, 0.0002377400000000 ] - [ 0.0005008200000000, -0.0005893600000000, 0.0013116800000000 ] - [ -0.0007642200000000, 0.0003812600000000, -0.0005669700000000 ] - [ -0.0005082900000000, 0.0003284100000000, 0.0000162700000000 ] - [ 0.0005104800000000, -0.0005207500000000, -0.0004129100000000 ] - [ 0.0012674100000000, 0.0006497700000000, -0.0056795600000000 ] - [ -0.0009171200000000, 0.0007026400000000, 0.0016623200000000 ] - [ -0.0005602300000000, 0.0000443600000000, -0.0010552400000000 ] - [ 0.0004507600000000, -0.0010384900000000, 0.0017120500000000 ] - [ 0.0005420900000000, 0.0008840100000000, 0.0009464700000000 ] - [ -0.0005301400000000, -0.0003524400000000, 0.0001693300000000 ] - [ 0.0008522900000000, 0.0002113300000000, 0.0001202700000000 ] - [ -0.0006361200000000, -0.0003353300000000, 0.0008040900000000 ] - [ 0.0012356400000000, 0.0011365600000000, 0.0003081800000000 ] - [ -0.0011165600000000, -0.0006055600000000, 0.0015219000000000 ] - [ 0.0016244200000000, 0.0003377000000000, 0.0010877900000000 ] - [ -0.0017332500000000, -0.0009901000000000, -0.0000518600000000 ] - [ 0.0930827100000000, 0.0437562100000000, -0.0689232300000000 ] - [ -0.0090671400000000, 0.0040052000000000, -0.0038971100000000 ] - [ 0.0009248600000000, 0.0012916700000000, -0.0002876300000000 ] - [ -0.0005609800000000, -0.0060843500000000, -0.0022043300000000 ] - [ 0.0001538300000000, 0.0000198600000000, -0.0003951700000000 ] - [ -0.0001597400000000, 0.0000523700000000, -0.0003761200000000 ] - [ -0.0000235500000000, 0.0000594000000000, -0.0003247300000000 ] - [ 0.0000252900000000, -0.0001301500000000, -0.0004267500000000 ] - [ -0.2334058100000000, -0.1157083600000000, 0.0213615600000000 ] - [ 0.0081888700000000, 0.0012522200000000, -0.0009943700000000 ] - [ -0.0008994300000000, -0.0013881600000000, 0.0003994100000000 ] - [ 0.0032626600000000, 0.0040989600000000, -0.0006511000000000 ] - [ -0.0002640300000000, -0.0001182300000000, -0.0001108200000000 ] - [ 0.0000647400000000, -0.0000454500000000, -0.0001140000000000 ] - [ -0.0000436500000000, -0.0000578400000000, -0.0001371800000000 ] - [ -0.0000828200000000, 0.0000392300000000, -0.0001073100000000 ] - [ -0.0008625600000000, -0.0000452100000000, 0.0003031300000000 ] - [ 0.0006162900000000, 0.0001915300000000, -0.0000896700000000 ] - [ 0.0000049100000000, -0.0005505700000000, 0.0010081000000000 ] - [ 0.0005930500000000, 0.0005571800000000, -0.0009707800000000 ] - [ -0.0009245700000000, -0.0001349500000000, 0.0000959400000000 ] - [ 0.0010926500000000, 0.0005502600000000, -0.0005788500000000 ] - [ -0.0002657200000000, -0.0005187200000000, -0.0002478100000000 ] - [ 0.0013290000000000, 0.0007663700000000, 0.0012553600000000 ] - [ -0.0003660900000000, -0.0009279100000000, -0.0018131500000000 ] - [ 0.0006635800000000, 0.0000425800000000, 0.0006703200000000 ] - [ -0.0000935900000000, -0.0003928400000000, 0.0002132600000000 ] - [ 0.0000732000000000, 0.0003212900000000, -0.0000033200000000 ] - [ -0.0004325000000000, -0.0012872800000000, 0.0009141100000000 ] - [ 0.0004122000000000, -0.0001393100000000, -0.0004671400000000 ] - [ -0.0000401900000000, -0.0004001800000000, -0.0001540500000000 ] - [ 0.0000574600000000, 0.0008936500000000, -0.0000218200000000 ] - [ 0.0218845900000000, -0.0023883100000000, -0.0033608700000000 ] - [ 0.0250772500000000, -0.0023843700000000, 0.0046669000000000 ] - [ -0.0008993400000000, 0.0010518000000000, 0.0002301200000000 ] - [ -0.0008998600000000, 0.0006970500000000, -0.0004697200000000 ] - [ 0.0000745000000000, -0.0000790900000000, -0.0001748000000000 ] - [ 0.0001326000000000, -0.0000953600000000, -0.0000410600000000 ] - [ 0.0000654600000000, -0.0000242900000000, -0.0000949400000000 ] - [ 0.0000662300000000, 0.0000005400000000, -0.0001629100000000 ] - [ 0.0023322600000000, 0.0039990100000000, 0.0141654700000000 ] - [ 0.0029960600000000, -0.0013338600000000, -0.0021486700000000 ] - [ -0.0001707800000000, -0.0005040400000000, 0.0008459800000000 ] - [ 0.0000602500000000, 0.0029119300000000, -0.0015485000000000 ] - [ -0.0001416600000000, 0.0001349400000000, -0.0004510600000000 ] - [ 0.0001625800000000, -0.0001145400000000, 0.0001546600000000 ] - [ 0.0001730800000000, -0.0000751900000000, -0.0001084600000000 ] - [ -0.0001724900000000, 0.0001081200000000, -0.0000199200000000 ] - [ 0.0002751600000000, 0.0147977400000000, 0.0018514400000000 ] - [ 0.0010890100000000, -0.0021997400000000, -0.0003104800000000 ] - [ 0.0014003600000000, -0.0020363300000000, -0.0002029600000000 ] - [ 0.0029317100000000, 0.0152451300000000, 0.0029041600000000 ] - [ -0.0000629500000000, 0.0001502400000000, -0.0001528300000000 ] - [ 0.0000615800000000, 0.0000176200000000, -0.0001440100000000 ] - [ 0.0000399300000000, 0.0000063900000000, -0.0001188700000000 ] - [ -0.0000456400000000, 0.0001952200000000, -0.0000718400000000 ] - [ 0.0001353900000000, -0.0003422200000000, -0.0004588900000000 ] - [ 0.0001316200000000, 0.0005336900000000, 0.0006394800000000 ] - [ -0.0013826000000000, 0.0003511600000000, -0.0004881000000000 ] - [ 0.0005246700000000, -0.0000535800000000, -0.0000166700000000 ] - [ -0.0000178000000000, -0.0000999000000000, 0.0001292400000000 ] - [ -0.0000163200000000, 0.0004212800000000, -0.0004421500000000 ] - [ -0.0017441500000000, 0.0005369500000000, 0.0007218300000000 ] - [ 0.0009109400000000, -0.0003926500000000, -0.0000557500000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016810900000000, -0.0029493100000000, -0.0010506100000000 ] - [ 0.0019915500000000, 0.0012050300000000, 0.0004854000000000 ] - [ -0.0026384500000000, -0.0009236800000000, 0.0001412800000000 ] - [ 0.0013183300000000, 0.0010776900000000, -0.0005655800000000 ] - [ -0.0000461800000000, -0.0000488300000000, -0.0001980400000000 ] - [ 0.0000367600000000, 0.0000179500000000, -0.0003716900000000 ] - [ -0.0000678000000000, -0.0000102200000000, -0.0002372700000000 ] - [ 0.0000742300000000, 0.0000460800000000, -0.0001214700000000 ] - [ -0.0026580100000000, -0.0003588800000000, 0.0008194300000000 ] - [ 0.0011009500000000, -0.0003014300000000, -0.0008938200000000 ] - [ 0.0000982200000000, -0.0003460400000000, 0.0003617700000000 ] - [ -0.0000638600000000, 0.0006650800000000, -0.0003830600000000 ] - [ -0.0002704400000000, -0.0001010100000000, -0.0005725500000000 ] - [ 0.0002603600000000, -0.0001772600000000, 0.0003095100000000 ] - [ 0.0000678600000000, -0.0000308600000000, 0.0000493300000000 ] - [ -0.0000812400000000, 0.0002909500000000, 0.0002378200000000 ] - [ -0.0925154200000000, -0.0431765700000000, -0.0361480600000000 ] - [ 0.0094905000000000, -0.0046025100000000, -0.0018493000000000 ] - [ -0.0008764300000000, -0.0016964900000000, 0.0008987500000000 ] - [ 0.0002448600000000, 0.0074719300000000, -0.0009795600000000 ] - [ -0.0001126100000000, -0.0000192200000000, -0.0000752700000000 ] - [ 0.0001094300000000, -0.0000760700000000, 0.0001688300000000 ] - [ 0.0000615000000000, -0.0000209800000000, 0.0000299300000000 ] - [ -0.0000634400000000, 0.0001056700000000, 0.0000577900000000 ] - [ -0.0005136400000000, 0.0005846700000000, -0.0016019300000000 ] - [ 0.0007739100000000, -0.0003833300000000, 0.0002696600000000 ] - [ 0.0005030300000000, -0.0003365400000000, -0.0003097000000000 ] - [ -0.0005145400000000, 0.0005112000000000, 0.0001119800000000 ] - [ -0.0012577600000000, -0.0006541200000000, 0.0053469800000000 ] - [ 0.0009345900000000, -0.0007004100000000, -0.0019532700000000 ] - [ 0.0005663900000000, -0.0000487100000000, 0.0007551400000000 ] - [ -0.0004493000000000, 0.0010316500000000, -0.0020080700000000 ] - [ -0.0005379800000000, -0.0008818200000000, 0.0000148300000000 ] - [ 0.0005347600000000, 0.0003495500000000, 0.0007843200000000 ] - [ -0.0008446300000000, -0.0002153600000000, 0.0008472200000000 ] - [ 0.0006375500000000, 0.0003369000000000, 0.0001531100000000 ] - [ -0.0012338600000000, -0.0011369000000000, 0.0006542700000000 ] - [ 0.0011181000000000, 0.0005996900000000, -0.0005641800000000 ] - [ -0.0016227500000000, -0.0003443600000000, -0.0001405000000000 ] - [ 0.0017311100000000, 0.0009901800000000, 0.0010117200000000 ] - [ -0.0899140700000000, -0.0413730800000000, 0.0647716100000000 ] - [ 0.0090796200000000, -0.0040314200000000, 0.0029531500000000 ] - [ -0.0009253900000000, -0.0012845200000000, -0.0006726800000000 ] - [ 0.0005609900000000, 0.0060644600000000, 0.0012403600000000 ] - [ -0.0001584700000000, -0.0000204300000000, -0.0005582100000000 ] - [ 0.0001559500000000, -0.0000520800000000, -0.0005833200000000 ] - [ 0.0000206100000000, -0.0000586600000000, -0.0006323800000000 ] - [ -0.0000273200000000, 0.0001343100000000, -0.0005243600000000 ] - [ 0.2342988600000000, 0.1164360200000000, -0.0157579900000000 ] - [ -0.0083686900000000, -0.0013500500000000, 0.0008932600000000 ] - [ 0.0007351000000000, 0.0013021200000000, -0.0004656900000000 ] - [ -0.0034321900000000, -0.0041943900000000, 0.0005552700000000 ] - [ 0.0000915500000000, 0.0000214400000000, 0.0000066800000000 ] - [ -0.0002320300000000, -0.0000464100000000, 0.0000288500000000 ] - [ -0.0001234300000000, -0.0000341300000000, 0.0000502500000000 ] - [ -0.0000851400000000, -0.0001320700000000, 0.0000232600000000 ] - [ 0.0010363000000000, 0.0001382400000000, -0.0002056200000000 ] - [ -0.0004482300000000, -0.0000975800000000, 0.0001811100000000 ] - [ 0.0001577300000000, 0.0006411000000000, -0.0009266300000000 ] - [ -0.0004255400000000, -0.0004677700000000, 0.0010570300000000 ] - [ 0.0010935000000000, 0.0002269300000000, -0.0000107000000000 ] - [ -0.0009255600000000, -0.0004575900000000, 0.0006721300000000 ] - [ 0.0004272000000000, 0.0006081400000000, 0.0003235300000000 ] - [ -0.0011539100000000, -0.0006701300000000, -0.0011557600000000 ] - [ 0.0003760300000000, 0.0007431400000000, 0.0018884200000000 ] - [ -0.0006627500000000, -0.0002320000000000, -0.0005785500000000 ] - [ 0.0000973000000000, 0.0002081600000000, -0.0001324600000000 ] - [ -0.0000701300000000, -0.0005122200000000, 0.0000860600000000 ] - [ 0.0004366800000000, 0.0010902400000000, -0.0008205000000000 ] - [ -0.0004095800000000, -0.0000523300000000, 0.0005592600000000 ] - [ 0.0000434100000000, 0.0002095000000000, 0.0002567000000000 ] - [ -0.0000536900000000, -0.0010829600000000, 0.0001030400000000 ] - [ -0.0212726800000000, 0.0023335500000000, 0.0031945400000000 ] - [ -0.0252100200000000, 0.0022771900000000, -0.0047697200000000 ] - [ 0.0010741100000000, -0.0011537700000000, -0.0003138300000000 ] - [ 0.0010740000000000, -0.0007930100000000, 0.0003776000000000 ] - [ 0.0001012300000000, -0.0000228000000000, 0.0000865200000000 ] - [ 0.0000435600000000, -0.0000069300000000, -0.0000432100000000 ] - [ 0.0001101200000000, -0.0000776200000000, 0.0000085400000000 ] - [ 0.0001112200000000, -0.0001029700000000, 0.0000699000000000 ] - [ -0.0022706700000000, -0.0040199300000000, -0.0141650100000000 ] - [ -0.0030060700000000, 0.0013293100000000, 0.0021290300000000 ] - [ 0.0001691400000000, 0.0005102100000000, -0.0008514900000000 ] - [ -0.0000580600000000, -0.0029139400000000, 0.0015484100000000 ] - [ 0.0001428200000000, -0.0001357700000000, 0.0004529400000000 ] - [ -0.0001645500000000, 0.0001158400000000, -0.0001540900000000 ] - [ -0.0001753800000000, 0.0000749500000000, 0.0001085900000000 ] - [ 0.0001760700000000, -0.0001093400000000, 0.0000205900000000 ] - [ -0.0002854800000000, -0.0145123300000000, -0.0019495400000000 ] - [ -0.0010967800000000, 0.0024078500000000, 0.0002377400000000 ] - [ -0.0014051800000000, 0.0022126600000000, 0.0001108900000000 ] - [ -0.0028925800000000, -0.0150873600000000, -0.0030020800000000 ] - [ 0.0000590000000000, 0.0000389200000000, 0.0000667900000000 ] - [ -0.0000657300000000, 0.0001706800000000, 0.0000590200000000 ] - [ -0.0000441800000000, 0.0001837000000000, 0.0000305500000000 ] - [ 0.0000427100000000, 0.0000040700000000, -0.0000448700000000 ] - [ -0.0003069400000000, 0.0004428800000000, 0.0005393300000000 ] - [ -0.0003105700000000, -0.0004330500000000, -0.0005495900000000 ] - [ 0.0012137000000000, -0.0002498700000000, 0.0005507400000000 ] - [ -0.0007028800000000, 0.0001537700000000, 0.0001114000000000 ] - [ -0.0001624900000000, 0.0002045300000000, -0.0000330300000000 ] - [ -0.0001607000000000, -0.0003199600000000, 0.0005300600000000 ] - [ 0.0015626000000000, -0.0004330200000000, -0.0006152300000000 ] - [ -0.0010886100000000, 0.0004942600000000, 0.0001482300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010058700000000, -0.0022137100000000, 0.0011682600000000 ] - [ 0.0001721800000000, 0.0000994100000000, 0.0007028600000000 ] - [ -0.0014141900000000, 0.0019779600000000, 0.0011682600000000 ] - [ 0.0003041500000000, 0.0001756000000000, 0.0003776100000000 ] - [ -0.0000115300000000, 0.0000461700000000, -0.0008848400000000 ] - [ 0.0000004300000000, 0.0000002500000000, -0.0008136500000000 ] - [ 0.0000342200000000, -0.0000330700000000, -0.0008848400000000 ] - [ -0.0000489600000000, -0.0000282700000000, -0.0008029700000000 ] - [ -0.0017997000000000, -0.0010390600000000, 0.0002719500000000 ] - [ 0.0006385300000000, 0.0000142100000000, 0.0004250200000000 ] - [ -0.0002609100000000, -0.0001506400000000, 0.0005390000000000 ] - [ 0.0003315700000000, 0.0005458800000000, 0.0004250200000000 ] - [ 0.0000415300000000, 0.0000239800000000, -0.0010335400000000 ] - [ -0.0000770500000000, 0.0000234800000000, -0.0003942700000000 ] - [ 0.0000249100000000, 0.0000143800000000, -0.0003645100000000 ] - [ -0.0000181900000000, -0.0000784700000000, -0.0003942700000000 ] - [ 0.0404204800000000, 0.0233367700000000, 0.0398448800000000 ] - [ 0.0018655800000000, -0.0009936900000000, 0.0012558300000000 ] - [ 0.0000550500000000, 0.0000317800000000, 0.0014055000000000 ] - [ 0.0000722300000000, 0.0021124900000000, 0.0012558300000000 ] - [ 0.0000418800000000, 0.0000241800000000, -0.0010507700000000 ] - [ -0.0000475600000000, -0.0000463200000000, -0.0006424900000000 ] - [ 0.0000662700000000, 0.0000382600000000, -0.0007393600000000 ] - [ -0.0000638900000000, -0.0000180300000000, -0.0006424900000000 ] - [ 0.0016312600000000, 0.0009418100000000, -0.0025953500000000 ] - [ -0.0008525000000000, -0.0001465000000000, -0.0005849000000000 ] - [ 0.0005151900000000, 0.0002974400000000, -0.0006320000000000 ] - [ -0.0005531200000000, -0.0006650400000000, -0.0005849000000000 ] - [ 0.0003868600000000, 0.0002233500000000, -0.0052121200000000 ] - [ 0.0006123000000000, -0.0003349300000000, -0.0007864600000000 ] - [ 0.0000989600000000, 0.0000571400000000, 0.0005759600000000 ] - [ 0.0000161000000000, 0.0006977300000000, -0.0007864600000000 ] - [ 0.0003282600000000, -0.0015509600000000, -0.0007657700000000 ] - [ -0.0003553600000000, -0.0002051700000000, -0.0000661100000000 ] - [ -0.0011790400000000, 0.0010597600000000, -0.0007657700000000 ] - [ 0.0004642500000000, 0.0002680300000000, 0.0001004100000000 ] - [ -0.0007659500000000, 0.0011678200000000, -0.0001420000000000 ] - [ 0.0006773300000000, 0.0003910600000000, -0.0005612800000000 ] - [ 0.0006283900000000, -0.0012472500000000, -0.0001420000000000 ] - [ -0.0009964500000000, -0.0005753000000000, 0.0003711200000000 ] - [ -0.0682825700000000, -0.0394229600000000, 0.0834409000000000 ] - [ 0.0007598400000000, -0.0001326800000000, 0.0013086100000000 ] - [ -0.0006271200000000, -0.0003620700000000, 0.0009332100000000 ] - [ 0.0002650200000000, 0.0007243800000000, 0.0013086100000000 ] - [ -0.0000834000000000, -0.0000481500000000, -0.0015368100000000 ] - [ 0.0000816500000000, -0.0000083800000000, -0.0013017300000000 ] - [ -0.0000439100000000, -0.0000253500000000, -0.0013998100000000 ] - [ 0.0000335700000000, 0.0000749100000000, -0.0013017300000000 ] - [ 0.0175862700000000, 0.0101534400000000, -0.1110222200000000 ] - [ -0.0010266500000000, -0.0002010000000000, -0.0007046000000000 ] - [ 0.0003532100000000, 0.0002039300000000, -0.0013020800000000 ] - [ -0.0006873900000000, -0.0007886000000000, -0.0007046000000000 ] - [ -0.0001440500000000, -0.0000831700000000, 0.0007472300000000 ] - [ -0.0001538300000000, -0.0000814300000000, 0.0005860100000000 ] - [ -0.0001758000000000, -0.0001015000000000, 0.0005923400000000 ] - [ -0.0001474400000000, -0.0000925000000000, 0.0005860100000000 ] - [ 0.0003369900000000, 0.0010212500000000, 0.0005448100000000 ] - [ -0.0000500700000000, -0.0000289100000000, -0.0000072400000000 ] - [ 0.0010529200000000, -0.0002187800000000, 0.0005448100000000 ] - [ -0.0009319000000000, -0.0005380300000000, 0.0005052100000000 ] - [ 0.0001328400000000, -0.0003141800000000, 0.0005588700000000 ] - [ -0.0005435800000000, -0.0003138300000000, 0.0007294000000000 ] - [ -0.0002056700000000, 0.0002721400000000, 0.0005588700000000 ] - [ 0.0012888900000000, 0.0007441400000000, 0.0015353300000000 ] - [ -0.0013349100000000, 0.0012791600000000, 0.0029557900000000 ] - [ 0.0006762800000000, 0.0000915900000000, 0.0002229900000000 ] - [ 0.0000309500000000, -0.0007992600000000, 0.0002135500000000 ] - [ 0.0000202200000000, -0.0000322900000000, -0.0000437700000000 ] - [ 0.0001998100000000, -0.0009849400000000, 0.0010988500000000 ] - [ -0.0002847100000000, -0.0000276300000000, 0.0005500900000000 ] - [ -0.0000262100000000, 0.0004759900000000, 0.0005576600000000 ] - [ 0.0000394400000000, -0.0000023600000000, 0.0004916500000000 ] - [ 0.0033425100000000, 0.0040097100000000, -0.0089168600000000 ] - [ -0.0045884300000000, 0.0006373400000000, -0.0051864800000000 ] - [ 0.0005073400000000, -0.0001205100000000, -0.0009157400000000 ] - [ -0.0001882100000000, -0.0003855200000000, -0.0009209900000000 ] - [ 0.0002135700000000, -0.0001000700000000, 0.0006932400000000 ] - [ 0.0000837300000000, -0.0000662200000000, 0.0006573600000000 ] - [ 0.0002012000000000, -0.0001001400000000, 0.0005945400000000 ] - [ 0.0001340100000000, -0.0001046300000000, 0.0005990700000000 ] - [ 0.0087770400000000, 0.0050674200000000, 0.0105083200000000 ] - [ -0.0013300400000000, 0.0007810200000000, -0.0006607500000000 ] - [ 0.0000238700000000, 0.0000137800000000, -0.0010222100000000 ] - [ 0.0000113600000000, -0.0015423600000000, -0.0006607500000000 ] - [ -0.0002792800000000, -0.0001612400000000, 0.0014592100000000 ] - [ 0.0002058900000000, 0.0000987000000000, 0.0007398500000000 ] - [ -0.0001794100000000, -0.0001035800000000, 0.0007807900000000 ] - [ 0.0001884200000000, 0.0001289600000000, 0.0007398500000000 ] - [ 0.0051437600000000, 0.0008898400000000, -0.0089168600000000 ] - [ -0.0004279800000000, 0.0000297600000000, -0.0009209900000000 ] - [ 0.0001493000000000, 0.0004996300000000, -0.0009157400000000 ] - [ -0.0017422600000000, -0.0042923700000000, -0.0051864800000000 ] - [ 0.0000201200000000, 0.0002349900000000, 0.0006932400000000 ] - [ -0.0000236100000000, 0.0001683700000000, 0.0005990700000000 ] - [ 0.0000138800000000, 0.0002243100000000, 0.0005945400000000 ] - [ -0.0000154900000000, 0.0001056200000000, 0.0006573600000000 ] - [ -0.0006767000000000, 0.0004264400000000, 0.0002135500000000 ] - [ 0.0004174600000000, 0.0005398800000000, 0.0002229900000000 ] - [ 0.0004403200000000, -0.0017956500000000, 0.0029557900000000 ] - [ -0.0000178500000000, 0.0000336600000000, -0.0000437700000000 ] - [ 0.0003991100000000, -0.0002606900000000, 0.0005576600000000 ] - [ -0.0001662800000000, -0.0002327500000000, 0.0005500900000000 ] - [ -0.0007530800000000, 0.0006655100000000, 0.0010988500000000 ] - [ 0.0000176700000000, 0.0000353400000000, 0.0004916500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0010175500000000, 0.0022416600000000, -0.0014713500000000 ] - [ -0.0001731000000000, -0.0000999400000000, -0.0010244900000000 ] - [ 0.0014325600000000, -0.0020020600000000, -0.0014713500000000 ] - [ -0.0003082700000000, -0.0001779800000000, -0.0006981700000000 ] - [ 0.0000115300000000, -0.0000467200000000, 0.0005559800000000 ] - [ -0.0000010900000000, -0.0000006300000000, 0.0004863500000000 ] - [ -0.0000346900000000, 0.0000333500000000, 0.0005559800000000 ] - [ 0.0000496400000000, 0.0000286600000000, 0.0004746900000000 ] - [ 0.0018796900000000, 0.0010852400000000, 0.0001893200000000 ] - [ -0.0006401500000000, -0.0000133500000000, -0.0000925100000000 ] - [ 0.0002615200000000, 0.0001509900000000, -0.0002082800000000 ] - [ -0.0003316400000000, -0.0005477100000000, -0.0000925100000000 ] - [ -0.0000410000000000, -0.0000236700000000, 0.0013596500000000 ] - [ 0.0000770100000000, -0.0000247400000000, 0.0007185900000000 ] - [ -0.0000250100000000, -0.0000144400000000, 0.0006886000000000 ] - [ 0.0000170800000000, 0.0000790600000000, 0.0007185900000000 ] - [ -0.0410369500000000, -0.0236927000000000, -0.0391972200000000 ] - [ -0.0018550200000000, 0.0009898500000000, -0.0009676600000000 ] - [ -0.0000619900000000, -0.0000357900000000, -0.0011135300000000 ] - [ -0.0000702800000000, -0.0021014200000000, -0.0009676600000000 ] - [ -0.0000373700000000, -0.0000215800000000, 0.0013565600000000 ] - [ 0.0000489000000000, 0.0000443600000000, 0.0009385200000000 ] - [ -0.0000631600000000, -0.0000364600000000, 0.0010294500000000 ] - [ 0.0000628600000000, 0.0000201700000000, 0.0009385200000000 ] - [ -0.0016349200000000, -0.0009439200000000, 0.0022965700000000 ] - [ 0.0008420500000000, 0.0001487500000000, 0.0002847400000000 ] - [ -0.0005236800000000, -0.0003023400000000, 0.0003366500000000 ] - [ 0.0005498500000000, 0.0006548600000000, 0.0002847400000000 ] - [ -0.0003989900000000, -0.0002303600000000, 0.0049075500000000 ] - [ -0.0006111000000000, 0.0003443100000000, 0.0004901800000000 ] - [ -0.0000887200000000, -0.0000512200000000, -0.0008832500000000 ] - [ -0.0000073700000000, -0.0007013900000000, 0.0004901800000000 ] - [ -0.0003208200000000, 0.0015483700000000, 0.0017279200000000 ] - [ 0.0003529800000000, 0.0002037900000000, 0.0010154300000000 ] - [ 0.0011805200000000, -0.0010520200000000, 0.0017279200000000 ] - [ -0.0004607200000000, -0.0002660000000000, 0.0008576300000000 ] - [ 0.0007690100000000, -0.0011676700000000, 0.0010885900000000 ] - [ -0.0006885100000000, -0.0003975100000000, 0.0015271500000000 ] - [ -0.0006267300000000, 0.0012498200000000, 0.0010885900000000 ] - [ 0.0010041600000000, 0.0005797500000000, 0.0005807600000000 ] - [ 0.0707467900000000, 0.0408456800000000, -0.0854951800000000 ] - [ -0.0007941500000000, 0.0001514300000000, -0.0022901600000000 ] - [ 0.0006273200000000, 0.0003621900000000, -0.0019017500000000 ] - [ -0.0002659300000000, -0.0007634700000000, -0.0022901600000000 ] - [ 0.0000797300000000, 0.0000460300000000, 0.0005817300000000 ] - [ -0.0000819500000000, 0.0000056600000000, 0.0003443600000000 ] - [ 0.0000423000000000, 0.0000244200000000, 0.0004428400000000 ] - [ -0.0000360800000000, -0.0000738000000000, 0.0003443600000000 ] - [ -0.0195475900000000, -0.0112858100000000, 0.1115799700000000 ] - [ 0.0008604500000000, 0.0001028400000000, 0.0005963600000000 ] - [ -0.0005137200000000, -0.0002966000000000, 0.0012281800000000 ] - [ 0.0005192900000000, 0.0006937500000000, 0.0005963600000000 ] - [ -0.0000282300000000, -0.0000163000000000, -0.0008541500000000 ] - [ -0.0000112600000000, -0.0000136400000000, -0.0006773600000000 ] - [ 0.0000125800000000, 0.0000072700000000, -0.0006808500000000 ] - [ -0.0000174500000000, -0.0000029300000000, -0.0006773600000000 ] - [ -0.0001702700000000, -0.0009179600000000, -0.0004476100000000 ] - [ 0.0002200700000000, 0.0001270600000000, 0.0001052500000000 ] - [ -0.0008801100000000, 0.0003115300000000, -0.0004476100000000 ] - [ 0.0010966000000000, 0.0006331200000000, -0.0004112300000000 ] - [ 0.0000247100000000, 0.0004076100000000, -0.0004722500000000 ] - [ 0.0007074100000000, 0.0004084200000000, -0.0006534400000000 ] - [ 0.0003653600000000, -0.0001824100000000, -0.0004722500000000 ] - [ -0.0011213700000000, -0.0006474200000000, -0.0014317200000000 ] - [ 0.0013265200000000, -0.0014588200000000, -0.0028738500000000 ] - [ -0.0006680800000000, -0.0002869800000000, -0.0001267300000000 ] - [ -0.0000282100000000, 0.0006059200000000, -0.0001356500000000 ] - [ -0.0000181500000000, -0.0001595700000000, 0.0001294300000000 ] - [ -0.0001979800000000, 0.0007875800000000, -0.0009949100000000 ] - [ 0.0002884600000000, -0.0001698400000000, -0.0004552400000000 ] - [ 0.0000283300000000, -0.0006774100000000, -0.0004500700000000 ] - [ -0.0000376200000000, -0.0001925100000000, -0.0003997500000000 ] - [ -0.0032062700000000, -0.0041647800000000, 0.0088716700000000 ] - [ 0.0048455100000000, -0.0007331100000000, 0.0051038200000000 ] - [ -0.0003391500000000, 0.0000212100000000, 0.0008282000000000 ] - [ 0.0003548700000000, 0.0002902400000000, 0.0008237000000000 ] - [ -0.0000462100000000, 0.0000012600000000, -0.0007828400000000 ] - [ 0.0000861800000000, -0.0000339900000000, -0.0007567700000000 ] - [ -0.0000319000000000, 0.0000006100000000, -0.0006877100000000 ] - [ 0.0000298200000000, 0.0000076100000000, -0.0006824100000000 ] - [ -0.0089192500000000, -0.0051495300000000, -0.0106149700000000 ] - [ 0.0013342900000000, -0.0007850100000000, 0.0006687500000000 ] - [ -0.0000243600000000, -0.0000140600000000, 0.0010271600000000 ] - [ -0.0000127000000000, 0.0015480300000000, 0.0006687500000000 ] - [ 0.0002775900000000, 0.0001602700000000, -0.0014545600000000 ] - [ -0.0002044100000000, -0.0000964200000000, -0.0007394900000000 ] - [ 0.0001772800000000, 0.0001023500000000, -0.0007817200000000 ] - [ -0.0001857000000000, -0.0001288100000000, -0.0007394900000000 ] - [ -0.0052099400000000, -0.0006943200000000, 0.0088716700000000 ] - [ 0.0004287900000000, 0.0001622100000000, 0.0008237000000000 ] - [ -0.0001512100000000, -0.0003043200000000, 0.0008282000000000 ] - [ 0.0017878600000000, 0.0045628900000000, 0.0051038200000000 ] - [ -0.0000220100000000, -0.0000406500000000, -0.0007828400000000 ] - [ 0.0000215000000000, 0.0000220200000000, -0.0006824100000000 ] - [ -0.0000154200000000, -0.0000279300000000, -0.0006877100000000 ] - [ 0.0000136600000000, 0.0000916300000000, -0.0007567700000000 ] - [ 0.0005106400000000, -0.0003273900000000, -0.0001356500000000 ] - [ -0.0005825700000000, -0.0004350900000000, -0.0001267300000000 ] - [ -0.0006001100000000, 0.0018782100000000, -0.0028738500000000 ] - [ -0.0001472700000000, 0.0000640600000000, 0.0001294300000000 ] - [ -0.0005724900000000, 0.0003632400000000, -0.0004500700000000 ] - [ -0.0000028600000000, 0.0003347300000000, -0.0004552400000000 ] - [ 0.0005830800000000, -0.0005652500000000, -0.0009949100000000 ] - [ -0.0001855300000000, 0.0000636700000000, -0.0003997500000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011994100000000, 0.0000005000000000, -0.0001652700000000 ] - [ -0.0008043000000000, -0.0000015600000000, -0.0001665100000000 ] - [ -0.0002260700000000, 0.0008250400000000, -0.0007857800000000 ] - [ -0.0002322200000000, -0.0008233000000000, 0.0004516200000000 ] - [ 0.0000174600000000, 0.0000019600000000, -0.0001684200000000 ] - [ -0.0000498500000000, -0.0000001600000000, -0.0001657200000000 ] - [ -0.0002219800000000, 0.0001371600000000, 0.0006518800000000 ] - [ -0.0002229900000000, -0.0001382800000000, -0.0009836700000000 ] - [ -0.0002219800000000, -0.0001371600000000, -0.0006518800000000 ] - [ -0.0002229900000000, 0.0001382800000000, 0.0009836700000000 ] - [ -0.0000498500000000, 0.0000001600000000, 0.0001657200000000 ] - [ 0.0000174600000000, -0.0000019600000000, 0.0001684200000000 ] - [ -0.0002260700000000, -0.0008250400000000, 0.0007857800000000 ] - [ -0.0002322200000000, 0.0008233000000000, -0.0004516200000000 ] - [ -0.0008043000000000, 0.0000015600000000, 0.0001665100000000 ] - [ 0.0011994100000000, -0.0000005000000000, 0.0001652700000000 ] - [ 0.0191711800000000, 0.0000098500000000, -0.0002542000000000 ] - [ -0.0037355600000000, 0.0000017200000000, 0.0001500600000000 ] - [ 0.0000814300000000, 0.0022033800000000, -0.0009122100000000 ] - [ 0.0000790200000000, -0.0022099800000000, 0.0012113100000000 ] - [ 0.0004547100000000, -0.0000030500000000, 0.0001508800000000 ] - [ -0.0003836700000000, 0.0000007500000000, 0.0001499500000000 ] - [ -0.0000072900000000, 0.0002273900000000, 0.0002602300000000 ] - [ -0.0000088700000000, -0.0002208400000000, 0.0000415800000000 ] - [ 0.0004547100000000, 0.0000030500000000, -0.0001508800000000 ] - [ -0.0003836700000000, -0.0000007500000000, -0.0001499500000000 ] - [ -0.0000088700000000, 0.0002208400000000, -0.0000415800000000 ] - [ -0.0000072900000000, -0.0002273900000000, -0.0002602300000000 ] - [ 0.0191711800000000, -0.0000098500000000, 0.0002542000000000 ] - [ -0.0037355600000000, -0.0000017200000000, -0.0001500600000000 ] - [ 0.0000790200000000, 0.0022099800000000, -0.0012113100000000 ] - [ 0.0000814300000000, -0.0022033800000000, 0.0009122100000000 ] - [ 0.0002498900000000, -0.0000008700000000, 0.0004767900000000 ] - [ -0.0002473300000000, -0.0000011400000000, 0.0004753800000000 ] - [ -0.0000281100000000, 0.0001588000000000, 0.0003418100000000 ] - [ -0.0000303200000000, -0.0001589600000000, 0.0006176700000000 ] - [ 0.0007252200000000, 0.0000206100000000, 0.0004828500000000 ] - [ -0.0001449700000000, -0.0000040100000000, 0.0004814500000000 ] - [ -0.0051799800000000, 0.0034133700000000, 0.0028845600000000 ] - [ -0.0051899800000000, -0.0034085600000000, -0.0018811900000000 ] - [ -0.0051799800000000, -0.0034133700000000, -0.0028845600000000 ] - [ -0.0051899800000000, 0.0034085600000000, 0.0018811900000000 ] - [ -0.0001449700000000, 0.0000040100000000, -0.0004814500000000 ] - [ 0.0007252200000000, -0.0000206100000000, -0.0004828500000000 ] - [ -0.0000281100000000, -0.0001588000000000, -0.0003418100000000 ] - [ -0.0000303200000000, 0.0001589600000000, -0.0006176700000000 ] - [ -0.0002473300000000, 0.0000011400000000, -0.0004753800000000 ] - [ 0.0002498900000000, 0.0000008700000000, -0.0004767900000000 ] - [ 0.0022014400000000, 0.0039693300000000, 0.0088352200000000 ] - [ 0.0029102900000000, 0.0011595200000000, -0.0013775200000000 ] - [ -0.0002567500000000, -0.0005543500000000, -0.0000159300000000 ] - [ -0.0000230300000000, 0.0003223100000000, -0.0000379100000000 ] - [ -0.0002276000000000, 0.0000880900000000, -0.0003192800000000 ] - [ 0.0000757500000000, -0.0001355100000000, 0.0001574100000000 ] - [ 0.0000880600000000, -0.0001238100000000, -0.0002223500000000 ] - [ -0.0002567300000000, 0.0000331500000000, 0.0001503000000000 ] - [ -0.0000851100000000, 0.0001295800000000, 0.0002370800000000 ] - [ 0.0002606900000000, -0.0000249500000000, -0.0001311000000000 ] - [ 0.0002479700000000, -0.0000389500000000, 0.0002471900000000 ] - [ -0.0000585500000000, 0.0001823100000000, -0.0002405200000000 ] - [ 0.0001380900000000, 0.0004092600000000, 0.0000576400000000 ] - [ -0.0000856400000000, -0.0004601200000000, 0.0000619400000000 ] - [ 0.0030868700000000, 0.0012662600000000, -0.0012985200000000 ] - [ 0.0024019800000000, 0.0040507900000000, 0.0088634300000000 ] - [ -0.0003757600000000, -0.0000960500000000, 0.0000460900000000 ] - [ 0.0003039400000000, -0.0000944000000000, 0.0000453100000000 ] - [ -0.0000008100000000, -0.0003044700000000, 0.0000624300000000 ] - [ -0.0000005600000000, 0.0001163600000000, 0.0000204300000000 ] - [ -0.0046431300000000, -0.0001182800000000, 0.0000639400000000 ] - [ 0.0007078600000000, -0.0000958000000000, 0.0000465600000000 ] - [ 0.0001583700000000, -0.0030749500000000, -0.0013063900000000 ] - [ 0.0001617000000000, 0.0028717400000000, 0.0013761200000000 ] - [ 0.0030868700000000, -0.0012662600000000, 0.0012985200000000 ] - [ 0.0024019800000000, -0.0040507900000000, -0.0088634300000000 ] - [ -0.0000856400000000, 0.0004601200000000, -0.0000619400000000 ] - [ 0.0001380900000000, -0.0004092600000000, -0.0000576400000000 ] - [ 0.0002479700000000, 0.0000389500000000, -0.0002471900000000 ] - [ -0.0000585500000000, -0.0001823100000000, 0.0002405200000000 ] - [ 0.0002606900000000, 0.0000249500000000, 0.0001311000000000 ] - [ -0.0000851100000000, -0.0001295800000000, -0.0002370800000000 ] - [ -0.0262596200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023626500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000425000000000, -0.0013883100000000, 0.0009854200000000 ] - [ -0.0000425000000000, 0.0013883100000000, -0.0009854200000000 ] - [ -0.0001637300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001524600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000024600000000, -0.0000874100000000, -0.0000427700000000 ] - [ 0.0000024600000000, 0.0000874100000000, 0.0000427700000000 ] - [ 0.0001583700000000, 0.0030749500000000, 0.0013063900000000 ] - [ 0.0001617000000000, -0.0028717400000000, -0.0013761200000000 ] - [ 0.0007078600000000, 0.0000958000000000, -0.0000465600000000 ] - [ -0.0046431300000000, 0.0001182800000000, -0.0000639400000000 ] - [ -0.0000008100000000, 0.0003044700000000, -0.0000624300000000 ] - [ -0.0000005600000000, -0.0001163600000000, -0.0000204300000000 ] - [ 0.0003039400000000, 0.0000944000000000, -0.0000453100000000 ] - [ -0.0003757600000000, 0.0000960500000000, -0.0000460900000000 ] - [ -0.0002567300000000, -0.0000331500000000, -0.0001503000000000 ] - [ 0.0000880600000000, 0.0001238100000000, 0.0002223500000000 ] - [ -0.0002276000000000, -0.0000880900000000, 0.0003192800000000 ] - [ 0.0000757500000000, 0.0001355100000000, -0.0001574100000000 ] - [ -0.0000230300000000, -0.0003223100000000, 0.0000379100000000 ] - [ -0.0002567500000000, 0.0005543500000000, 0.0000159300000000 ] - [ 0.0022014400000000, -0.0039693300000000, -0.0088352200000000 ] - [ 0.0029102900000000, -0.0011595200000000, 0.0013775200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0018256700000000, -0.0008199600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004989300000000 ] - [ -0.0015810800000000, 0.0009128400000000, -0.0008199600000000 ] - [ 0.0015810800000000, 0.0009128400000000, -0.0008199600000000 ] - [ 0.0000000000000000, 0.0006772000000000, -0.0014582800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003665200000000 ] - [ 0.0005864700000000, -0.0003386000000000, -0.0014582800000000 ] - [ -0.0005864700000000, -0.0003386000000000, -0.0014582800000000 ] - [ -0.0005879600000000, -0.0003394600000000, -0.0011257600000000 ] - [ 0.0005879600000000, -0.0003394600000000, -0.0011257600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000326200000000 ] - [ 0.0000000000000000, 0.0006789200000000, -0.0011257600000000 ] - [ 0.0015757400000000, 0.0009097600000000, -0.0004870500000000 ] - [ -0.0015757400000000, 0.0009097600000000, -0.0004870500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001685500000000 ] - [ 0.0000000000000000, -0.0018195100000000, -0.0004870500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1951320600000000 ] - [ 0.0000000000000000, 0.0018681500000000, 0.0023569600000000 ] - [ -0.0016178600000000, -0.0009340700000000, 0.0023569600000000 ] - [ 0.0016178600000000, -0.0009340700000000, 0.0023569600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017314400000000 ] - [ 0.0000000000000000, -0.0000052700000000, -0.0009193400000000 ] - [ 0.0000045700000000, 0.0000026400000000, -0.0009193400000000 ] - [ -0.0000045700000000, 0.0000026400000000, -0.0009193400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020330800000000 ] - [ 0.0000000000000000, -0.0000035300000000, -0.0012164800000000 ] - [ 0.0000030600000000, 0.0000017700000000, -0.0012164800000000 ] - [ -0.0000030600000000, 0.0000017700000000, -0.0012164800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1826177900000000 ] - [ 0.0000000000000000, 0.0018684700000000, 0.0020577200000000 ] - [ -0.0016181400000000, -0.0009342400000000, 0.0020577200000000 ] - [ 0.0016181400000000, -0.0009342400000000, 0.0020577200000000 ] - [ 0.0000000000000000, -0.0004476800000000, -0.0008008100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007029000000000 ] - [ -0.0003877000000000, 0.0002238400000000, -0.0008008100000000 ] - [ 0.0003877000000000, 0.0002238400000000, -0.0008008100000000 ] - [ 0.0000000000000000, 0.0101128300000000, 0.0062747100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028380900000000 ] - [ 0.0087579700000000, -0.0050564100000000, 0.0062747100000000 ] - [ -0.0087579700000000, -0.0050564100000000, 0.0062747100000000 ] - [ -0.0087791400000000, -0.0050686400000000, 0.0053781900000000 ] - [ 0.0087791400000000, -0.0050686400000000, 0.0053781900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018865200000000 ] - [ 0.0000000000000000, 0.0101372800000000, 0.0053781900000000 ] - [ 0.0003860700000000, 0.0002229000000000, -0.0017572500000000 ] - [ -0.0003860700000000, 0.0002229000000000, -0.0017572500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016551700000000 ] - [ 0.0000000000000000, -0.0004458000000000, -0.0017572500000000 ] - [ 0.0141522600000000, 0.0081708100000000, 0.0105812500000000 ] - [ -0.0022253200000000, -0.0005990400000000, -0.0007141000000000 ] - [ 0.0007669100000000, 0.0004427700000000, -0.0010644800000000 ] - [ -0.0016314400000000, -0.0016276600000000, -0.0007141000000000 ] - [ -0.0005395900000000, -0.0003115300000000, 0.0014075900000000 ] - [ 0.0000698100000000, -0.0001615700000000, 0.0006964100000000 ] - [ -0.0001944300000000, -0.0001122500000000, 0.0007354800000000 ] - [ -0.0001050200000000, 0.0001412400000000, 0.0006964100000000 ] - [ 0.0000642200000000, 0.0002395100000000, 0.0007822700000000 ] - [ -0.0000237700000000, -0.0000137300000000, 0.0008248600000000 ] - [ 0.0002395300000000, -0.0000641400000000, 0.0007822700000000 ] - [ -0.0003708900000000, -0.0002141400000000, 0.0014942200000000 ] - [ -0.0014662700000000, -0.0015241500000000, -0.0006151600000000 ] - [ 0.0009349000000000, 0.0005397600000000, -0.0009753000000000 ] - [ -0.0020530900000000, -0.0005077500000000, -0.0006151600000000 ] - [ 0.0141822000000000, 0.0081880900000000, 0.0105532100000000 ] - [ 0.0000000000000000, 0.0004282700000000, 0.0014942200000000 ] - [ 0.0000000000000000, 0.0000274500000000, 0.0008248600000000 ] - [ 0.0001753200000000, -0.0001753700000000, 0.0007822700000000 ] - [ -0.0001753200000000, -0.0001753700000000, 0.0007822700000000 ] - [ 0.0000000000000000, -0.0163761900000000, 0.0105532100000000 ] - [ 0.0000000000000000, -0.0010795300000000, -0.0009753000000000 ] - [ -0.0005868200000000, 0.0020319000000000, -0.0006151600000000 ] - [ 0.0005868200000000, 0.0020319000000000, -0.0006151600000000 ] - [ 0.0022253200000000, -0.0005990400000000, -0.0007141000000000 ] - [ -0.0141522600000000, 0.0081708100000000, 0.0105812500000000 ] - [ -0.0007669100000000, 0.0004427700000000, -0.0010644800000000 ] - [ 0.0016314400000000, -0.0016276600000000, -0.0007141000000000 ] - [ -0.0000698100000000, -0.0001615700000000, 0.0006964100000000 ] - [ 0.0005395900000000, -0.0003115300000000, 0.0014075900000000 ] - [ 0.0001944300000000, -0.0001122500000000, 0.0007354800000000 ] - [ 0.0001050200000000, 0.0001412400000000, 0.0006964100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4666990900000000 ] - [ 0.0000000000000000, -0.0011371600000000, -0.0026108600000000 ] - [ 0.0009848100000000, 0.0005685800000000, -0.0026108600000000 ] - [ -0.0009848100000000, 0.0005685800000000, -0.0026108600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016835900000000 ] - [ 0.0000000000000000, 0.0000501600000000, 0.0011826300000000 ] - [ -0.0000434400000000, -0.0000250800000000, 0.0011826300000000 ] - [ 0.0000434400000000, -0.0000250800000000, 0.0011826300000000 ] - [ 0.0005938800000000, 0.0022267000000000, -0.0007141000000000 ] - [ -0.0005938800000000, 0.0022267000000000, -0.0007141000000000 ] - [ 0.0000000000000000, -0.0008855500000000, -0.0010644800000000 ] - [ 0.0000000000000000, -0.0163416300000000, 0.0105812500000000 ] - [ -0.0001748300000000, 0.0000203200000000, 0.0006964100000000 ] - [ 0.0001748300000000, 0.0000203200000000, 0.0006964100000000 ] - [ 0.0000000000000000, 0.0002245100000000, 0.0007354800000000 ] - [ 0.0000000000000000, 0.0006230700000000, 0.0014075900000000 ] - [ -0.0000642200000000, 0.0002395100000000, 0.0007822700000000 ] - [ 0.0000237700000000, -0.0000137300000000, 0.0008248600000000 ] - [ 0.0003708900000000, -0.0002141400000000, 0.0014942200000000 ] - [ -0.0002395300000000, -0.0000641400000000, 0.0007822700000000 ] - [ 0.0014662700000000, -0.0015241500000000, -0.0006151600000000 ] - [ -0.0009349000000000, 0.0005397600000000, -0.0009753000000000 ] - [ -0.0141822000000000, 0.0081880900000000, 0.0105532100000000 ] - [ 0.0020530900000000, -0.0005077500000000, -0.0006151600000000 ]