# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13f8eb32-0fcd-4139-bf6f-90aeb0f5d646/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 Ba3MgNb2O9 / P-3m1 (164) / materials id 6474](https://mdr.nims.go.jp/datasets/54954d44-959b-4f45-b2c7-f5e6f5dccf82) ## 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: - [ 5.791273290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.895636650000000, 5.015389790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.108581730000000 ] # c points: - symbol: O # 1 coordinates: [ 0.659005730000000, 0.829502860000000, 0.326802360000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.170497140000000, 0.340994270000000, 0.326802360000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.170497140000000, 0.829502860000000, 0.326802360000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.829502860000000, 0.170497140000000, 0.673197640000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.829502860000000, 0.659005730000000, 0.673197640000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.340994270000000, 0.170497140000000, 0.673197640000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Nb # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821155460000000 ] mass: 92.906380 - symbol: Nb # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178844540000000 ] mass: 92.906380 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333414080000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666585920000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.172673598693181, 0.099693148847633, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.199386297350978, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140675037297489 ] # c*unit_cell: lattice: - [ 5.791273290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.895636650000000, 5.015389790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.108581730000000 ] # c points: - symbol: O # 1 coordinates: [ 0.659005730000000, 0.829502860000000, 0.326802360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.170497140000000, 0.340994270000000, 0.326802360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.170497140000000, 0.829502860000000, 0.326802360000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.829502860000000, 0.170497140000000, 0.673197640000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.829502860000000, 0.659005730000000, 0.673197640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.340994270000000, 0.170497140000000, 0.673197640000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: Nb # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821155460000000 ] mass: 92.906380 reduced_to: 11 - symbol: Nb # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178844540000000 ] mass: 92.906380 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333414080000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666585920000000 ] mass: 137.327000 reduced_to: 15supercell: lattice: - [ 11.582546580000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.791273300000000, 10.030779580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.217163460000000 ] # c points: - symbol: O # 1 coordinates: [ 0.329502865000000, 0.414751430000000, 0.163401180000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.829502865000000, 0.414751430000000, 0.163401180000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.329502865000000, 0.914751430000000, 0.163401180000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.829502865000000, 0.914751430000000, 0.163401180000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.329502865000000, 0.414751430000000, 0.663401180000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.829502865000000, 0.414751430000000, 0.663401180000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.329502865000000, 0.914751430000000, 0.663401180000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.829502865000000, 0.914751430000000, 0.663401180000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.085248570000000, 0.170497135000000, 0.163401180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.585248570000000, 0.170497135000000, 0.163401180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.085248570000000, 0.670497135000000, 0.163401180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.585248570000000, 0.670497135000000, 0.163401180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.085248570000000, 0.170497135000000, 0.663401180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.585248570000000, 0.170497135000000, 0.663401180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.085248570000000, 0.670497135000000, 0.663401180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.585248570000000, 0.670497135000000, 0.663401180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.085248570000000, 0.414751430000000, 0.163401180000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.585248570000000, 0.414751430000000, 0.163401180000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.085248570000000, 0.914751430000000, 0.163401180000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.585248570000000, 0.914751430000000, 0.163401180000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.085248570000000, 0.414751430000000, 0.663401180000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.585248570000000, 0.414751430000000, 0.663401180000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.085248570000000, 0.914751430000000, 0.663401180000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.585248570000000, 0.914751430000000, 0.663401180000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.414751430000000, 0.085248570000000, 0.336598820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.914751430000000, 0.085248570000000, 0.336598820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.414751430000000, 0.585248570000000, 0.336598820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.914751430000000, 0.585248570000000, 0.336598820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.414751430000000, 0.085248570000000, 0.836598820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.914751430000000, 0.085248570000000, 0.836598820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.414751430000000, 0.585248570000000, 0.836598820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.914751430000000, 0.585248570000000, 0.836598820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.414751430000000, 0.329502865000000, 0.336598820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.914751430000000, 0.329502865000000, 0.336598820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.414751430000000, 0.829502865000000, 0.336598820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.914751430000000, 0.829502865000000, 0.336598820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.414751430000000, 0.329502865000000, 0.836598820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.914751430000000, 0.329502865000000, 0.836598820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.414751430000000, 0.829502865000000, 0.836598820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.914751430000000, 0.829502865000000, 0.836598820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.170497135000000, 0.085248570000000, 0.336598820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.670497135000000, 0.085248570000000, 0.336598820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.170497135000000, 0.585248570000000, 0.336598820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.670497135000000, 0.585248570000000, 0.336598820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.170497135000000, 0.085248570000000, 0.836598820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.670497135000000, 0.085248570000000, 0.836598820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.170497135000000, 0.585248570000000, 0.836598820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.670497135000000, 0.585248570000000, 0.836598820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: Mg # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Nb # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.410577730000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.410577730000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.410577730000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.410577730000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.910577730000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.910577730000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.910577730000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.910577730000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.089422270000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.089422270000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.089422270000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.089422270000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.589422270000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.589422270000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.589422270000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.589422270000000 ] mass: 92.906380 reduced_to: 89 - symbol: Ba # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.166707040000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.166707040000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.166707040000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.166707040000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.666707040000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.666707040000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.666707040000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.666707040000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.333292960000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.333292960000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.333292960000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.333292960000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.833292960000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.833292960000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.833292960000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.833292960000000 ] mass: 137.327000 reduced_to: 113born_effective_charge:- # 1 (O) - [ -2.903027950000000, -0.504051380000000, -0.592565580000000 ] - [ -0.504051380000000, -2.320999550000000, -0.342117900000000 ] - [ -0.742399280000000, -0.428624420000000, -2.556351960000000 ]- # 2 (O) - [ -2.029985350107396, -0.000000000871896, -0.000000002013328 ] - [ 0.000000000747885, -3.194042149892603, 0.684235795331319 ] - [ 0.000000003001200, 0.857248846678473, -2.556351960000000 ]- # 3 (O) - [ -2.903027949892603, 0.504051380182951, 0.592565582013328 ] - [ 0.504051379941060, -2.320999550107396, -0.342117895331319 ] - [ 0.742399276998800, -0.428624426678473, -2.556351960000000 ]- # 4 (O) - [ -2.903027949892603, 0.504051380182951, 0.592565582013328 ] - [ 0.504051379941060, -2.320999550107396, -0.342117895331319 ] - [ 0.742399276998800, -0.428624426678473, -2.556351960000000 ]- # 5 (O) - [ -2.029985350107396, -0.000000000871896, -0.000000002013328 ] - [ 0.000000000747885, -3.194042149892603, 0.684235795331319 ] - [ 0.000000003001200, 0.857248846678473, -2.556351960000000 ]- # 6 (O) - [ -2.903027950000000, -0.504051380000000, -0.592565580000000 ] - [ -0.504051380000000, -2.320999550000000, -0.342117900000000 ] - [ -0.742399280000000, -0.428624420000000, -2.556351960000000 ]- # 7 (O) - [ -1.886732980000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -4.415081840000000, 1.864251340000000 ] - [ 0.000000000000000, 1.353314660000000, -2.807733290000000 ]- # 8 (O) - [ -3.782994625000000, 1.094807173216504, 1.614489019672878 ] - [ 1.094807169172922, -2.518820195000000, -0.932125668390466 ] - [ 1.172004874733290, -0.676657331168408, -2.807733290000000 ]- # 9 (O) - [ -3.782994625000000, -1.094807169435618, -1.614489019672878 ] - [ -1.094807172953807, -2.518820195000000, -0.932125671609535 ] - [ -1.172004874733290, -0.676657328831591, -2.807733290000000 ]- # 10 (Mg) - [ 2.852799580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.852799580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.063597830000000 ]- # 11 (Nb) - [ 6.964119960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.964119960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.211032440000001 ]- # 12 (Nb) - [ 6.964119960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.964119960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.211032440000002 ]- # 13 (Ba) - [ 3.096579490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.096579490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.972084180000000 ]- # 14 (Ba) - [ 2.623592880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.623592880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.151782390000001 ]- # 15 (Ba) - [ 2.623592880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.623592880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.151782390000001 ]dielectric_constant: - [ 5.125945310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.125945310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.908618980000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1474885100000000, -0.0553607500000000, -0.0698454200000000 ] - [ 0.0071455600000000, 0.0011574800000000, 0.0001206700000000 ] - [ 0.0013594100000000, -0.0022177900000000, -0.0014281300000000 ] - [ 0.0026951700000000, 0.0037163800000000, -0.0003045800000000 ] - [ 0.0006486300000000, 0.0005700000000000, -0.0000326400000000 ] - [ 0.0015895100000000, 0.0005585700000000, -0.0000227000000000 ] - [ 0.0013171200000000, 0.0005154900000000, -0.0000866800000000 ] - [ 0.0009757700000000, 0.0009089100000000, -0.0001017700000000 ] - [ 0.0003220200000000, 0.0158531000000000, -0.0057634900000000 ] - [ 0.0019409000000000, -0.0025338100000000, -0.0005105100000000 ] - [ 0.0010012400000000, -0.0030649200000000, -0.0005205800000000 ] - [ 0.0029399600000000, 0.0119946400000000, -0.0029349200000000 ] - [ -0.0003114100000000, -0.0011661500000000, 0.0001232700000000 ] - [ 0.0003632700000000, -0.0015264700000000, 0.0000625400000000 ] - [ 0.0002094900000000, -0.0016023800000000, -0.0000221800000000 ] - [ -0.0001922100000000, -0.0009557900000000, -0.0002636200000000 ] - [ 0.0244039800000000, -0.0018139600000000, -0.0029499200000000 ] - [ 0.0203952700000000, -0.0019962100000000, -0.0042509700000000 ] - [ -0.0016477000000000, 0.0004572200000000, -0.0010747400000000 ] - [ -0.0016504700000000, 0.0015422400000000, -0.0003717300000000 ] - [ -0.0012847400000000, 0.0006034000000000, 0.0001395200000000 ] - [ -0.0009213600000000, 0.0005382100000000, -0.0002925600000000 ] - [ -0.0011420800000000, 0.0006411100000000, -0.0001895500000000 ] - [ -0.0011470300000000, 0.0008187900000000, 0.0000095200000000 ] - [ 0.0016142500000000, -0.0014059500000000, 0.0012542900000000 ] - [ 0.0016282500000000, -0.0000244800000000, -0.0007334900000000 ] - [ -0.0025038400000000, 0.0017371600000000, 0.0037617400000000 ] - [ 0.0016942600000000, -0.0006507800000000, 0.0004539000000000 ] - [ 0.0009054200000000, -0.0008270800000000, 0.0003455500000000 ] - [ 0.0009167200000000, 0.0005455400000000, 0.0018598300000000 ] - [ -0.0010172600000000, -0.0003895200000000, 0.0008844000000000 ] - [ 0.0022618200000000, -0.0009846200000000, 0.0004128300000000 ] - [ 0.0025849100000000, -0.0047009300000000, 0.0110268200000000 ] - [ 0.0010815300000000, 0.0017219300000000, -0.0010073000000000 ] - [ -0.0001220400000000, 0.0010192500000000, 0.0002369200000000 ] - [ 0.0000218100000000, 0.0016227000000000, 0.0004388400000000 ] - [ -0.0006925100000000, 0.0002021200000000, 0.0001338100000000 ] - [ 0.0011343100000000, 0.0007049300000000, 0.0019728400000000 ] - [ -0.0000560700000000, 0.0000226200000000, 0.0011822300000000 ] - [ 0.0001084100000000, 0.0022382100000000, 0.0003903300000000 ] - [ -0.0035357600000000, -0.0013446200000000, -0.0003971000000000 ] - [ -0.0000809500000000, -0.0003104900000000, 0.0004249100000000 ] - [ -0.0019189000000000, -0.0022690600000000, -0.0016805000000000 ] - [ 0.0006743800000000, 0.0007826500000000, 0.0022873900000000 ] - [ -0.0019621100000000, -0.0007823000000000, 0.0003610700000000 ] - [ 0.0019223700000000, 0.0008964100000000, 0.0021214300000000 ] - [ -0.0006084600000000, -0.0015800900000000, 0.0017881100000000 ] - [ 0.0005222500000000, 0.0004330000000000, -0.0007149800000000 ] - [ -0.0004368900000000, -0.0007160200000000, -0.0007013500000000 ] - [ 0.0008590600000000, 0.0036675000000000, -0.0016705800000000 ] - [ -0.0001012600000000, -0.0103700300000000, 0.0128126500000000 ] - [ 0.0017777300000000, 0.0010236700000000, -0.0015248600000000 ] - [ -0.0000450800000000, -0.0013704900000000, 0.0013213300000000 ] - [ 0.0001050500000000, 0.0005220000000000, -0.0001679400000000 ] - [ -0.0003609000000000, -0.0004816100000000, 0.0001755500000000 ] - [ 0.0002905400000000, -0.0001251200000000, 0.0005047000000000 ] - [ -0.0104344100000000, 0.0004474600000000, 0.0013593400000000 ] - [ 0.0051799000000000, -0.0015020600000000, -0.0025690400000000 ] - [ 0.0007233800000000, -0.0013690800000000, -0.0004826700000000 ] - [ 0.0007116700000000, 0.0013132100000000, -0.0006616000000000 ] - [ -0.0016334600000000, 0.0004649800000000, 0.0011010600000000 ] - [ 0.0008363800000000, -0.0002658000000000, -0.0002217900000000 ] - [ -0.0001597500000000, -0.0001187600000000, 0.0001991300000000 ] - [ -0.0003182900000000, 0.0004194200000000, 0.0005725100000000 ] - [ 0.0196869100000000, 0.0105800400000000, 0.0167186800000000 ] - [ -0.0002439800000000, -0.0016790600000000, -0.0024788900000000 ] - [ 0.0006680600000000, 0.0001141100000000, 0.0000076900000000 ] - [ -0.0024160500000000, -0.0004824200000000, -0.0013493600000000 ] - [ 0.0000038200000000, 0.0000487800000000, -0.0004303000000000 ] - [ 0.0012014200000000, 0.0001401300000000, 0.0016529700000000 ] - [ 0.0004231800000000, 0.0001631300000000, 0.0004621100000000 ] - [ -0.0000273100000000, 0.0002028400000000, 0.0003700800000000 ] - [ 0.0006054700000000, -0.0031455400000000, 0.0023774300000000 ] - [ -0.0006862500000000, 0.0006228700000000, -0.0001417300000000 ] - [ -0.0042829100000000, 0.0021619300000000, 0.0030176800000000 ] - [ 0.0076364900000000, -0.0008926100000000, -0.0006160500000000 ] - [ 0.0005035900000000, -0.0004508300000000, -0.0004728000000000 ] - [ -0.0005467000000000, 0.0000529500000000, -0.0007511800000000 ] - [ -0.0005452800000000, 0.0004296700000000, -0.0007889300000000 ] - [ 0.0005476300000000, -0.0000463500000000, 0.0001549400000000 ] - [ 0.0014678900000000, 0.0055687000000000, -0.0066582900000000 ] - [ -0.0014666900000000, -0.0007910200000000, -0.0002912500000000 ] - [ 0.0030798500000000, 0.0001210000000000, -0.0021170500000000 ] - [ -0.0013339300000000, -0.0009509100000000, -0.0029075400000000 ] - [ 0.0035192100000000, 0.0009872200000000, -0.0009088200000000 ] - [ -0.0095011700000000, -0.0051160000000000, -0.0064054800000000 ] - [ 0.0022321100000000, 0.0068297300000000, -0.0054653700000000 ] - [ -0.0025263700000000, -0.0019235800000000, -0.0007486000000000 ] - [ 0.0776587600000000, 0.0305310600000000, 0.0376771600000000 ] - [ -0.0133780800000000, 0.0047154600000000, 0.0086166600000000 ] - [ -0.0000727400000000, 0.0025832400000000, 0.0026319100000000 ] - [ 0.0003161900000000, -0.0089108700000000, 0.0061510900000000 ] - [ 0.0013196200000000, -0.0000710800000000, 0.0006550700000000 ] - [ -0.0015089000000000, 0.0001093700000000, 0.0004141200000000 ] - [ -0.0003440800000000, 0.0007603000000000, 0.0005563100000000 ] - [ 0.0002574000000000, -0.0008223800000000, 0.0009007400000000 ] - [ 0.0011357100000000, -0.0028860200000000, -0.0011005300000000 ] - [ -0.0006303900000000, 0.0005623800000000, 0.0008457100000000 ] - [ -0.0038742000000000, 0.0022554900000000, -0.0016654500000000 ] - [ 0.0013702600000000, -0.0016798200000000, 0.0067371600000000 ] - [ 0.0004950800000000, -0.0002281700000000, -0.0001445900000000 ] - [ -0.0004957700000000, 0.0001976400000000, -0.0002923400000000 ] - [ -0.0003456000000000, 0.0003045900000000, 0.0000948100000000 ] - [ 0.0002520900000000, -0.0005449900000000, -0.0011710900000000 ] - [ 0.0018396400000000, 0.0072094100000000, 0.0026127300000000 ] - [ -0.0045321300000000, -0.0028246500000000, 0.0027328800000000 ] - [ 0.0064181100000000, 0.0007683400000000, 0.0027896900000000 ] - [ -0.0017843500000000, -0.0015713600000000, 0.0014233900000000 ] - [ 0.0001791200000000, 0.0000032700000000, 0.0008552700000000 ] - [ -0.0001590700000000, -0.0000280700000000, 0.0004823400000000 ] - [ 0.0000637600000000, 0.0001335500000000, 0.0006890700000000 ] - [ -0.0000672100000000, -0.0001054200000000, 0.0012239100000000 ] - [ 0.0064162500000000, 0.0014439700000000, 0.0006896800000000 ] - [ -0.0020959900000000, 0.0003161000000000, -0.0025996900000000 ] - [ -0.0001215300000000, 0.0007375900000000, -0.0010912500000000 ] - [ 0.0000347400000000, -0.0011564400000000, -0.0018897800000000 ] - [ 0.0015200500000000, -0.0001577900000000, -0.0035463500000000 ] - [ -0.0009760400000000, 0.0005823600000000, -0.0009961100000000 ] - [ -0.0004060800000000, 0.0003053600000000, -0.0015603000000000 ] - [ 0.0004281100000000, -0.0009103200000000, -0.0012913800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1518325500000000, 0.0582930200000000, 0.0710348100000000 ] - [ -0.0051245600000000, 0.0000129200000000, -0.0010975200000000 ] - [ 0.0006661000000000, 0.0033608000000000, 0.0004427100000000 ] - [ -0.0006802900000000, -0.0025607100000000, -0.0006777600000000 ] - [ 0.0013609300000000, 0.0005910800000000, -0.0009581600000000 ] - [ 0.0004380400000000, 0.0006082700000000, -0.0009593400000000 ] - [ 0.0007026000000000, 0.0006505500000000, -0.0008979000000000 ] - [ 0.0010449100000000, 0.0002534300000000, -0.0008862300000000 ] - [ -0.0002251100000000, -0.0182746900000000, 0.0048696600000000 ] - [ -0.0019380700000000, 0.0001977200000000, -0.0004737900000000 ] - [ -0.0009917600000000, 0.0007576000000000, -0.0004695200000000 ] - [ -0.0029661700000000, -0.0143157400000000, 0.0019569800000000 ] - [ 0.0003168900000000, -0.0011572800000000, -0.0011086300000000 ] - [ -0.0003606300000000, -0.0008186800000000, -0.0010382100000000 ] - [ -0.0002065100000000, -0.0007235200000000, -0.0009655000000000 ] - [ 0.0001925200000000, -0.0013698900000000, -0.0007267600000000 ] - [ -0.0268731600000000, 0.0030317500000000, 0.0020266700000000 ] - [ -0.0221710800000000, 0.0031517800000000, 0.0032486400000000 ] - [ -0.0003670200000000, 0.0007003200000000, 0.0000833300000000 ] - [ -0.0003734800000000, -0.0003901900000000, -0.0006105900000000 ] - [ -0.0007211100000000, 0.0005574700000000, -0.0011349200000000 ] - [ -0.0010989500000000, 0.0006285100000000, -0.0006961400000000 ] - [ -0.0008600200000000, 0.0005191400000000, -0.0008092900000000 ] - [ -0.0008616800000000, 0.0003390800000000, -0.0010075000000000 ] - [ 0.0003840200000000, 0.0002489400000000, -0.0002468000000000 ] - [ 0.0003946400000000, -0.0011434500000000, 0.0017193900000000 ] - [ 0.0045208200000000, -0.0029321000000000, -0.0028159800000000 ] - [ 0.0003171100000000, -0.0005055100000000, 0.0005461600000000 ] - [ 0.0010922100000000, -0.0003286100000000, 0.0006519700000000 ] - [ 0.0011028700000000, -0.0017082600000000, -0.0008773100000000 ] - [ 0.0030195200000000, -0.0007704900000000, 0.0001123400000000 ] - [ -0.0002617700000000, -0.0001679800000000, 0.0005836100000000 ] - [ -0.0026139400000000, 0.0070268500000000, -0.0100257500000000 ] - [ -0.0010793700000000, 0.0006004400000000, 0.0020069300000000 ] - [ 0.0001208700000000, 0.0012902600000000, 0.0007518800000000 ] - [ -0.0000267000000000, 0.0007098800000000, 0.0005466600000000 ] - [ 0.0006813100000000, 0.0021203400000000, 0.0008556200000000 ] - [ -0.0011374900000000, 0.0016255300000000, -0.0010017000000000 ] - [ 0.0000559900000000, 0.0023177400000000, -0.0002052100000000 ] - [ -0.0001082700000000, 0.0000904700000000, 0.0005935700000000 ] - [ 0.0015069200000000, 0.0001815100000000, 0.0013819600000000 ] - [ -0.0019188300000000, -0.0008453600000000, 0.0005796000000000 ] - [ -0.0000873700000000, 0.0011115900000000, 0.0026720900000000 ] - [ -0.0026932200000000, -0.0019401100000000, -0.0012942900000000 ] - [ -0.0000467600000000, -0.0003627800000000, 0.0006426200000000 ] - [ -0.0039587200000000, -0.0020676300000000, -0.0011507500000000 ] - [ -0.0014097200000000, 0.0004098500000000, -0.0008048200000000 ] - [ -0.0025242300000000, -0.0015860500000000, 0.0017054800000000 ] - [ 0.0004330800000000, 0.0007174800000000, 0.0006991900000000 ] - [ -0.0008612900000000, -0.0036816600000000, 0.0016731700000000 ] - [ 0.0001842100000000, 0.0104080100000000, -0.0128102700000000 ] - [ -0.0017784700000000, -0.0010111600000000, 0.0015097700000000 ] - [ 0.0000448400000000, 0.0013774900000000, -0.0013231100000000 ] - [ -0.0001063600000000, -0.0005247000000000, 0.0001665300000000 ] - [ 0.0003627900000000, 0.0004851800000000, -0.0001844700000000 ] - [ -0.0002898500000000, 0.0001305300000000, -0.0005062500000000 ] - [ 0.0104483400000000, -0.0003594900000000, -0.0012448500000000 ] - [ -0.0051708800000000, 0.0014948200000000, 0.0025515900000000 ] - [ -0.0007212200000000, 0.0013677700000000, 0.0004907400000000 ] - [ -0.0007142400000000, -0.0013125900000000, 0.0006650600000000 ] - [ 0.0016339000000000, -0.0004638700000000, -0.0011051800000000 ] - [ -0.0008322000000000, 0.0002619500000000, 0.0002211400000000 ] - [ 0.0001670200000000, 0.0001156500000000, -0.0002057200000000 ] - [ 0.0003146900000000, -0.0004186000000000, -0.0005708900000000 ] - [ -0.0199092600000000, -0.0106455500000000, -0.0168319800000000 ] - [ 0.0002082700000000, 0.0016636700000000, 0.0024519100000000 ] - [ -0.0006608300000000, -0.0001102700000000, -0.0000030600000000 ] - [ 0.0024116300000000, 0.0004735800000000, 0.0013572600000000 ] - [ 0.0000018200000000, -0.0000437800000000, 0.0004229300000000 ] - [ -0.0012099800000000, -0.0001448300000000, -0.0016585300000000 ] - [ -0.0004222100000000, -0.0001603500000000, -0.0004604500000000 ] - [ 0.0000220700000000, -0.0002093900000000, -0.0003781900000000 ] - [ -0.0006076000000000, 0.0031478900000000, -0.0023851700000000 ] - [ 0.0006880400000000, -0.0006127300000000, 0.0001348100000000 ] - [ 0.0042994300000000, -0.0021869500000000, -0.0030535400000000 ] - [ -0.0069155600000000, 0.0013731900000000, 0.0013058700000000 ] - [ -0.0005028800000000, 0.0004471100000000, 0.0004738600000000 ] - [ 0.0005460300000000, -0.0000527700000000, 0.0007531300000000 ] - [ 0.0005428700000000, -0.0004295200000000, 0.0007917700000000 ] - [ -0.0005458600000000, 0.0000481000000000, -0.0001493400000000 ] - [ -0.0014342900000000, -0.0055928500000000, 0.0033785700000000 ] - [ 0.0014208700000000, 0.0007762200000000, -0.0030097400000000 ] - [ -0.0030995100000000, -0.0001004600000000, -0.0011658400000000 ] - [ 0.0013364600000000, 0.0009467100000000, -0.0003784600000000 ] - [ -0.0034632900000000, -0.0010086500000000, -0.0023969800000000 ] - [ 0.0095160300000000, 0.0051504600000000, 0.0031478100000000 ] - [ -0.0022136300000000, -0.0068372400000000, 0.0021670000000000 ] - [ 0.0025266100000000, 0.0018830300000000, -0.0025355300000000 ] - [ -0.0804418700000000, -0.0328168600000000, -0.0374342800000000 ] - [ 0.0133205700000000, -0.0046831500000000, -0.0052960200000000 ] - [ 0.0000590900000000, -0.0025949900000000, 0.0006547300000000 ] - [ -0.0002936700000000, 0.0089270400000000, -0.0028825800000000 ] - [ -0.0013142700000000, 0.0000772500000000, 0.0026649200000000 ] - [ 0.0015152500000000, -0.0000996300000000, 0.0028686500000000 ] - [ 0.0003164300000000, -0.0007456600000000, 0.0027374400000000 ] - [ -0.0002537100000000, 0.0008269500000000, 0.0023859200000000 ] - [ -0.0011411500000000, 0.0028818800000000, 0.0011053200000000 ] - [ 0.0006306800000000, -0.0005512300000000, -0.0008448300000000 ] - [ 0.0038720100000000, -0.0022728900000000, 0.0016878300000000 ] - [ -0.0012629300000000, 0.0017209400000000, -0.0068372500000000 ] - [ -0.0004929700000000, 0.0002208800000000, 0.0001457300000000 ] - [ 0.0004969900000000, -0.0001948900000000, 0.0002922200000000 ] - [ 0.0003404100000000, -0.0003038800000000, -0.0000942400000000 ] - [ -0.0002484000000000, 0.0005490800000000, 0.0011777100000000 ] - [ -0.0017378200000000, -0.0073118600000000, -0.0000054800000000 ] - [ 0.0045389500000000, 0.0028539900000000, -0.0001380300000000 ] - [ -0.0065123700000000, -0.0006057500000000, -0.0001961300000000 ] - [ 0.0017877500000000, 0.0015598400000000, 0.0011715200000000 ] - [ -0.0001804700000000, -0.0000069300000000, 0.0017479600000000 ] - [ 0.0001552100000000, 0.0000309800000000, 0.0021311800000000 ] - [ -0.0000642900000000, -0.0001328200000000, 0.0019138300000000 ] - [ 0.0000650800000000, 0.0001069600000000, 0.0013816400000000 ] - [ -0.0064978600000000, -0.0015060700000000, -0.0031650400000000 ] - [ 0.0021022900000000, -0.0003161200000000, -0.0000204600000000 ] - [ 0.0001195300000000, -0.0007377100000000, -0.0015126400000000 ] - [ -0.0000267400000000, 0.0011674300000000, -0.0007117800000000 ] - [ -0.0015277400000000, 0.0001563900000000, 0.0009406600000000 ] - [ 0.0009833800000000, -0.0005824900000000, -0.0015955400000000 ] - [ 0.0004044700000000, -0.0003070900000000, -0.0010399000000000 ] - [ -0.0004262300000000, 0.0009111900000000, -0.0013099200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0687689000000000, -0.0397037400000000, -0.1021997500000000 ] - [ 0.0016232100000000, 0.0004476200000000, -0.0015448100000000 ] - [ 0.0000742100000000, 0.0000428400000000, -0.0021344800000000 ] - [ 0.0011992500000000, 0.0011819300000000, -0.0015448100000000 ] - [ 0.0014661400000000, 0.0008464700000000, 0.0014291400000000 ] - [ 0.0014814700000000, 0.0007672400000000, 0.0006796600000000 ] - [ 0.0014122600000000, 0.0008153700000000, 0.0009083500000000 ] - [ 0.0014051800000000, 0.0008993800000000, 0.0006796600000000 ] - [ -0.0027836200000000, 0.0033897900000000, -0.0109199000000000 ] - [ 0.0005537300000000, -0.0008125100000000, -0.0017720500000000 ] - [ -0.0001349400000000, -0.0012275300000000, -0.0017707200000000 ] - [ 0.0012897700000000, 0.0023893100000000, -0.0047204400000000 ] - [ -0.0000206900000000, -0.0018875200000000, 0.0014122400000000 ] - [ 0.0001648100000000, -0.0016192300000000, 0.0008653200000000 ] - [ 0.0000421800000000, -0.0017678800000000, 0.0008565500000000 ] - [ 0.0000312600000000, -0.0014114400000000, 0.0007920600000000 ] - [ 0.0015438400000000, -0.0041055800000000, -0.0109199000000000 ] - [ 0.0027140900000000, -0.0000776800000000, -0.0047204400000000 ] - [ -0.0011305400000000, 0.0004969100000000, -0.0017707200000000 ] - [ -0.0004267900000000, 0.0008858000000000, -0.0017720500000000 ] - [ -0.0016449800000000, 0.0009258400000000, 0.0014122400000000 ] - [ -0.0012067200000000, 0.0007327900000000, 0.0007920600000000 ] - [ -0.0015099400000000, 0.0009204700000000, 0.0008565500000000 ] - [ -0.0013198900000000, 0.0009523400000000, 0.0008653200000000 ] - [ 0.0022302400000000, -0.0016142800000000, -0.0002665700000000 ] - [ 0.0002555000000000, -0.0013213600000000, -0.0002738400000000 ] - [ -0.0022878000000000, 0.0097279800000000, 0.0124231700000000 ] - [ 0.0010565600000000, -0.0006197900000000, 0.0000188400000000 ] - [ -0.0003569300000000, 0.0003422400000000, 0.0019412100000000 ] - [ 0.0011596200000000, 0.0003082700000000, 0.0019421100000000 ] - [ 0.0006177300000000, -0.0012197200000000, 0.0022428300000000 ] - [ 0.0010908000000000, -0.0006497100000000, 0.0010415200000000 ] - [ 0.0072807800000000, -0.0068452800000000, 0.0124231700000000 ] - [ -0.0010165800000000, 0.0008819500000000, -0.0002738400000000 ] - [ -0.0002828900000000, 0.0027385800000000, -0.0002665700000000 ] - [ -0.0000084700000000, 0.0012249000000000, 0.0000188400000000 ] - [ -0.0007474400000000, 0.0011448300000000, 0.0022428300000000 ] - [ 0.0008467800000000, 0.0008501300000000, 0.0019421100000000 ] - [ 0.0001179200000000, -0.0004802300000000, 0.0019412100000000 ] - [ -0.0000172600000000, 0.0012695100000000, 0.0010415200000000 ] - [ -0.0019036400000000, -0.0025919600000000, -0.0004265500000000 ] - [ -0.0010783800000000, -0.0006226100000000, -0.0001639300000000 ] - [ -0.0031965200000000, -0.0003526200000000, -0.0004265500000000 ] - [ 0.0007816600000000, 0.0004512900000000, 0.0010450200000000 ] - [ -0.0011506600000000, 0.0009934400000000, 0.0029210700000000 ] - [ 0.0006318900000000, 0.0003648200000000, 0.0021350300000000 ] - [ 0.0002850100000000, -0.0014932200000000, 0.0029210700000000 ] - [ -0.0022073300000000, -0.0012744000000000, 0.0016866200000000 ] - [ -0.0006176500000000, 0.0015110600000000, -0.0015241700000000 ] - [ 0.0004462300000000, 0.0016341300000000, -0.0012113200000000 ] - [ 0.0086502700000000, -0.0108678000000000, 0.0147211200000000 ] - [ -0.0003073900000000, 0.0003054200000000, -0.0008289600000000 ] - [ 0.0001262400000000, -0.0019661900000000, 0.0021340000000000 ] - [ -0.0000178400000000, -0.0002857400000000, 0.0005842200000000 ] - [ -0.0003855000000000, -0.0005535700000000, 0.0025043800000000 ] - [ 0.0002468100000000, -0.0000924900000000, 0.0006053600000000 ] - [ -0.0050866500000000, 0.0129252600000000, 0.0147211200000000 ] - [ 0.0016383100000000, -0.0004306200000000, -0.0012113200000000 ] - [ 0.0009997900000000, -0.0012904300000000, -0.0015241700000000 ] - [ 0.0001108100000000, -0.0004189200000000, -0.0008289600000000 ] - [ -0.0006721500000000, -0.0000570700000000, 0.0025043800000000 ] - [ -0.0002563800000000, 0.0001274200000000, 0.0005842200000000 ] - [ -0.0016396500000000, 0.0010924200000000, 0.0021340000000000 ] - [ 0.0000433100000000, 0.0002599900000000, 0.0006053600000000 ] - [ 0.0114955100000000, 0.0066369300000000, 0.0119608000000000 ] - [ -0.0024336500000000, -0.0000925900000000, -0.0016418500000000 ] - [ -0.0003183400000000, -0.0001838000000000, -0.0006501700000000 ] - [ -0.0012970100000000, -0.0020613100000000, -0.0016418500000000 ] - [ -0.0012431400000000, -0.0007177300000000, 0.0023909900000000 ] - [ 0.0019943100000000, 0.0003142500000000, 0.0025341200000000 ] - [ 0.0001813600000000, 0.0001047100000000, 0.0006555300000000 ] - [ 0.0012693000000000, 0.0015700000000000, 0.0025341200000000 ] - [ 0.0004392000000000, -0.0004743500000000, 0.0023120700000000 ] - [ -0.0004565700000000, -0.0002636000000000, 0.0014458700000000 ] - [ -0.0001912000000000, 0.0006175400000000, 0.0023120700000000 ] - [ -0.0013536500000000, -0.0007815300000000, 0.0089982200000000 ] - [ -0.0001610000000000, -0.0003621000000000, -0.0017074200000000 ] - [ 0.0000182900000000, 0.0000105600000000, -0.0017352100000000 ] - [ -0.0003940900000000, 0.0000416200000000, -0.0017074200000000 ] - [ 0.0002197500000000, 0.0001268700000000, -0.0018953700000000 ] - [ -0.0012752900000000, 0.0079330700000000, -0.0077191000000000 ] - [ 0.0015334400000000, 0.0008853300000000, -0.0015092400000000 ] - [ 0.0062325900000000, -0.0050709600000000, -0.0077191000000000 ] - [ -0.0010171400000000, -0.0005872500000000, -0.0023124600000000 ] - [ 0.0078367000000000, -0.0049243200000000, -0.0066850600000000 ] - [ -0.0057798600000000, -0.0033370000000000, -0.0050877900000000 ] - [ -0.0003462400000000, 0.0092489400000000, -0.0066850600000000 ] - [ 0.0008033600000000, 0.0004638200000000, -0.0013730800000000 ] - [ 0.0408901900000000, 0.0236079600000000, 0.0539404000000000 ] - [ -0.0014192100000000, 0.0010100400000000, 0.0063201300000000 ] - [ 0.0004112100000000, 0.0002374100000000, 0.0052710200000000 ] - [ 0.0001651200000000, -0.0017340900000000, 0.0063201300000000 ] - [ 0.0004234600000000, 0.0002444900000000, -0.0035333300000000 ] - [ -0.0011295100000000, -0.0005153700000000, -0.0013035700000000 ] - [ 0.0007607800000000, 0.0004392300000000, -0.0016706500000000 ] - [ -0.0010110800000000, -0.0007205000000000, -0.0013035700000000 ] - [ -0.0002493600000000, -0.0024889100000000, 0.0004757500000000 ] - [ -0.0000832000000000, -0.0000480400000000, 0.0009240600000000 ] - [ -0.0022801400000000, 0.0010285000000000, 0.0004757500000000 ] - [ 0.0019775000000000, 0.0011417100000000, 0.0047169700000000 ] - [ 0.0003040000000000, 0.0006006700000000, -0.0007359800000000 ] - [ -0.0003259100000000, -0.0001881600000000, -0.0007198300000000 ] - [ 0.0006721900000000, -0.0000370700000000, -0.0007359800000000 ] - [ -0.0009591500000000, -0.0005537600000000, -0.0022456700000000 ] - [ -0.0002840600000000, 0.0035733900000000, 0.0071128600000000 ] - [ -0.0010730000000000, -0.0006195000000000, 0.0035749700000000 ] - [ 0.0029526200000000, -0.0020326900000000, 0.0071128600000000 ] - [ -0.0003659600000000, -0.0002112900000000, 0.0026480800000000 ] - [ 0.0000453700000000, 0.0000547900000000, -0.0008677200000000 ] - [ 0.0000911900000000, 0.0000526500000000, -0.0004071500000000 ] - [ 0.0000701400000000, 0.0000119000000000, -0.0008677200000000 ] - [ 0.0000174500000000, 0.0000100800000000, 0.0000776500000000 ] - [ 0.0051874600000000, 0.0029949800000000, -0.0034853600000000 ] - [ -0.0014916900000000, -0.0001669800000000, -0.0005490900000000 ] - [ 0.0005152200000000, 0.0002974600000000, -0.0004155400000000 ] - [ -0.0008904500000000, -0.0012083500000000, -0.0005490900000000 ] - [ -0.0002892600000000, -0.0001670000000000, -0.0052440500000000 ] - [ 0.0001770800000000, 0.0002035300000000, -0.0023646400000000 ] - [ -0.0002639300000000, -0.0001523800000000, -0.0022393200000000 ] - [ 0.0002648000000000, 0.0000515900000000, -0.0023646400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0720846000000000, 0.0416180600000000, 0.1016172900000000 ] - [ 0.0003989300000000, 0.0007168900000000, 0.0005569200000000 ] - [ 0.0019455400000000, 0.0011232600000000, 0.0011505200000000 ] - [ 0.0008203100000000, -0.0000129600000000, 0.0005569200000000 ] - [ 0.0005404800000000, 0.0003120500000000, -0.0024156300000000 ] - [ 0.0005425500000000, 0.0004014000000000, -0.0016585800000000 ] - [ 0.0006010000000000, 0.0003469900000000, -0.0018976300000000 ] - [ 0.0006189000000000, 0.0002691600000000, -0.0016585800000000 ] - [ 0.0028755500000000, -0.0056228300000000, 0.0099581600000000 ] - [ -0.0005545500000000, -0.0015118700000000, 0.0007812900000000 ] - [ 0.0001401000000000, -0.0011067500000000, 0.0007816500000000 ] - [ -0.0013169400000000, -0.0047624700000000, 0.0037280900000000 ] - [ 0.0000223800000000, -0.0004385900000000, -0.0023921100000000 ] - [ -0.0001597800000000, -0.0007128900000000, -0.0018461500000000 ] - [ -0.0000417600000000, -0.0005457200000000, -0.0018539600000000 ] - [ -0.0000274700000000, -0.0009103200000000, -0.0017822000000000 ] - [ -0.0034317400000000, 0.0053017200000000, 0.0099581600000000 ] - [ -0.0047828900000000, 0.0012407300000000, 0.0037280900000000 ] - [ -0.0008884200000000, 0.0006747100000000, 0.0007816500000000 ] - [ -0.0015865900000000, 0.0002756800000000, 0.0007812900000000 ] - [ -0.0003686400000000, 0.0002386800000000, -0.0023921100000000 ] - [ -0.0008021000000000, 0.0004313600000000, -0.0017822000000000 ] - [ -0.0004934900000000, 0.0002366900000000, -0.0018539600000000 ] - [ -0.0006972700000000, 0.0002180700000000, -0.0018461500000000 ] - [ -0.0002148500000000, 0.0004468200000000, 0.0012467900000000 ] - [ 0.0017529100000000, 0.0001409100000000, 0.0012449300000000 ] - [ 0.0042899900000000, -0.0107820400000000, -0.0113411000000000 ] - [ 0.0009617800000000, -0.0005474900000000, 0.0009619600000000 ] - [ 0.0023766100000000, -0.0015085700000000, -0.0009483500000000 ] - [ 0.0008502600000000, -0.0014711500000000, -0.0009481400000000 ] - [ 0.0013857700000000, 0.0000609500000000, -0.0012431200000000 ] - [ 0.0009163400000000, -0.0005108600000000, -0.0000396900000000 ] - [ -0.0071925300000000, 0.0091062500000000, -0.0113411000000000 ] - [ 0.0009984900000000, 0.0014476100000000, 0.0012449300000000 ] - [ 0.0002795300000000, -0.0004094800000000, 0.0012467900000000 ] - [ 0.0000067500000000, 0.0011066700000000, 0.0009619600000000 ] - [ 0.0007456600000000, 0.0011696300000000, -0.0012431200000000 ] - [ -0.0008489200000000, 0.0014719200000000, -0.0009481400000000 ] - [ -0.0001181500000000, 0.0028124900000000, -0.0009483500000000 ] - [ 0.0000157500000000, 0.0010490100000000, -0.0000396900000000 ] - [ -0.0001250700000000, 0.0014056700000000, 0.0013860200000000 ] - [ -0.0009240800000000, -0.0005335200000000, 0.0011555000000000 ] - [ 0.0011548100000000, -0.0008111500000000, 0.0013860200000000 ] - [ -0.0027985000000000, -0.0016157200000000, -0.0000664500000000 ] - [ -0.0008636100000000, -0.0021601700000000, -0.0019362700000000 ] - [ -0.0026378000000000, -0.0015229400000000, -0.0011427900000000 ] - [ -0.0023025700000000, 0.0003321800000000, -0.0019362700000000 ] - [ 0.0002149000000000, 0.0001240700000000, -0.0006902900000000 ] - [ 0.0006183000000000, -0.0015183800000000, 0.0015401800000000 ] - [ -0.0004436800000000, -0.0016341300000000, 0.0012169300000000 ] - [ -0.0087666200000000, 0.0109738500000000, -0.0148435400000000 ] - [ 0.0003090000000000, -0.0003107200000000, 0.0008380400000000 ] - [ -0.0001235300000000, 0.0019590600000000, -0.0021298300000000 ] - [ 0.0000151800000000, 0.0002830000000000, -0.0005870300000000 ] - [ 0.0003852200000000, 0.0005624300000000, -0.0024928600000000 ] - [ -0.0002449600000000, 0.0000982900000000, -0.0006092600000000 ] - [ 0.0051203200000000, -0.0130790400000000, -0.0148435400000000 ] - [ -0.0016370400000000, 0.0004328200000000, 0.0012169300000000 ] - [ -0.0010058000000000, 0.0012946600000000, 0.0015401800000000 ] - [ -0.0001145900000000, 0.0004229700000000, 0.0008380400000000 ] - [ 0.0006796900000000, 0.0000524000000000, -0.0024928600000000 ] - [ 0.0002526800000000, -0.0001283500000000, -0.0005870300000000 ] - [ 0.0016348300000000, -0.0010865100000000, -0.0021298300000000 ] - [ -0.0000373600000000, -0.0002612900000000, -0.0006092600000000 ] - [ -0.0114412800000000, -0.0066056300000000, -0.0120016100000000 ] - [ 0.0024453900000000, 0.0000972600000000, 0.0016588100000000 ] - [ 0.0003230800000000, 0.0001865300000000, 0.0006604900000000 ] - [ 0.0013069300000000, 0.0020691300000000, 0.0016588100000000 ] - [ 0.0012234200000000, 0.0007063400000000, -0.0023667600000000 ] - [ -0.0019834200000000, -0.0003137000000000, -0.0025256600000000 ] - [ -0.0001843800000000, -0.0001064500000000, -0.0006600700000000 ] - [ -0.0012633800000000, -0.0015608400000000, -0.0025256600000000 ] - [ -0.0004373000000000, 0.0004669700000000, -0.0022862800000000 ] - [ 0.0004571100000000, 0.0002639100000000, -0.0014317800000000 ] - [ 0.0001857600000000, -0.0006122000000000, -0.0022862800000000 ] - [ 0.0019031400000000, 0.0010987800000000, -0.0086106400000000 ] - [ 0.0001690400000000, 0.0003628800000000, 0.0016992200000000 ] - [ -0.0000252200000000, -0.0000145600000000, 0.0017275100000000 ] - [ 0.0003987800000000, -0.0000350500000000, 0.0016992200000000 ] - [ -0.0002215800000000, -0.0001279300000000, 0.0018938200000000 ] - [ 0.0012758900000000, -0.0078895600000000, 0.0044109600000000 ] - [ -0.0015484800000000, -0.0008940100000000, -0.0017763900000000 ] - [ -0.0061946200000000, 0.0050497300000000, 0.0044109600000000 ] - [ 0.0010238500000000, 0.0005911200000000, -0.0009441600000000 ] - [ -0.0078780000000000, 0.0049563300000000, 0.0033981500000000 ] - [ 0.0057571300000000, 0.0033238800000000, 0.0017662600000000 ] - [ 0.0003533100000000, -0.0093007100000000, 0.0033981500000000 ] - [ -0.0008188800000000, -0.0004727800000000, -0.0019413700000000 ] - [ -0.0429758500000000, -0.0248121200000000, -0.0513733800000000 ] - [ 0.0014202400000000, -0.0010111700000000, -0.0030541900000000 ] - [ -0.0004149900000000, -0.0002396000000000, -0.0019985800000000 ] - [ -0.0001655800000000, 0.0017355500000000, -0.0030541900000000 ] - [ -0.0004131400000000, -0.0002385300000000, 0.0068174900000000 ] - [ 0.0011195700000000, 0.0005159400000000, 0.0045718100000000 ] - [ -0.0007688600000000, -0.0004439000000000, 0.0049560100000000 ] - [ 0.0010066000000000, 0.0007116000000000, 0.0045718100000000 ] - [ 0.0002601000000000, 0.0024841300000000, -0.0004875900000000 ] - [ 0.0000796600000000, 0.0000459900000000, -0.0009270000000000 ] - [ 0.0022813700000000, -0.0010168100000000, -0.0004875900000000 ] - [ -0.0018101100000000, -0.0010450700000000, -0.0049947600000000 ] - [ -0.0002994300000000, -0.0005978700000000, 0.0007311600000000 ] - [ 0.0003236100000000, 0.0001868400000000, 0.0007153100000000 ] - [ -0.0006674900000000, 0.0000396200000000, 0.0007311600000000 ] - [ 0.0009522500000000, 0.0005497800000000, 0.0022382200000000 ] - [ 0.0003076300000000, -0.0036097200000000, -0.0044853300000000 ] - [ 0.0010600600000000, 0.0006120300000000, -0.0009581600000000 ] - [ -0.0029722900000000, 0.0020712700000000, -0.0044853300000000 ] - [ 0.0003742100000000, 0.0002160500000000, -0.0000484300000000 ] - [ -0.0000499000000000, -0.0000581400000000, 0.0034554500000000 ] - [ -0.0000889000000000, -0.0000513300000000, 0.0029977200000000 ] - [ -0.0000753000000000, -0.0000141500000000, 0.0034554500000000 ] - [ -0.0000182400000000, -0.0000105300000000, 0.0025111400000000 ] - [ -0.0052798800000000, -0.0030483400000000, 0.0011145300000000 ] - [ 0.0014956300000000, 0.0001600500000000, -0.0020326400000000 ] - [ -0.0005124100000000, -0.0002958400000000, -0.0021676800000000 ] - [ 0.0008864200000000, 0.0012152300000000, -0.0020326400000000 ] - [ 0.0002945400000000, 0.0001700500000000, 0.0026440700000000 ] - [ -0.0001796200000000, -0.0002038500000000, -0.0002375700000000 ] - [ 0.0002663600000000, 0.0001537800000000, -0.0003624600000000 ] - [ -0.0002663500000000, -0.0000536300000000, -0.0002375700000000 ]- atom: 49 displacement: [ -0.0050000000060254, 0.0086602540343656, 0.0000000000000000 ] forces: - [ 0.0006099500000000, 0.0025987200000000, 0.0011333300000000 ] - [ 0.0037602100000000, 0.0034787600000000, 0.0007012700000000 ] - [ -0.0078816100000000, -0.0006424500000000, -0.0142582400000000 ] - [ 0.0010086600000000, -0.0003132100000000, -0.0000699500000000 ] - [ -0.0001594600000000, 0.0012779000000000, -0.0022590500000000 ] - [ 0.0014147300000000, 0.0010988800000000, -0.0007272500000000 ] - [ 0.0007720200000000, -0.0006865000000000, -0.0007804000000000 ] - [ 0.0007575800000000, 0.0001278800000000, -0.0006969100000000 ] - [ -0.0013923400000000, -0.0022539000000000, 0.0019602300000000 ] - [ 0.0008512100000000, -0.0034625100000000, 0.0008069200000000 ] - [ -0.0006806000000000, 0.0211906900000000, -0.0119329800000000 ] - [ -0.0002320500000000, -0.0005278000000000, -0.0001735600000000 ] - [ -0.0010373600000000, -0.0003731500000000, -0.0024831400000000 ] - [ 0.0007506700000000, -0.0007690400000000, -0.0017522900000000 ] - [ 0.0000401500000000, -0.0011378000000000, 0.0007446100000000 ] - [ -0.0000689400000000, -0.0007175400000000, -0.0006766600000000 ] - [ -0.0046303500000000, 0.0044774900000000, 0.0011511000000000 ] - [ -0.0001664000000000, 0.0018947800000000, 0.0005050400000000 ] - [ 0.0080472900000000, -0.0061799300000000, -0.0056298500000000 ] - [ -0.0027829400000000, 0.0003869200000000, -0.0003798500000000 ] - [ -0.0015131900000000, 0.0012530500000000, -0.0007523900000000 ] - [ 0.0002032600000000, 0.0010944800000000, -0.0021312600000000 ] - [ -0.0004016800000000, -0.0009619600000000, -0.0011743700000000 ] - [ -0.0010403200000000, 0.0001961800000000, -0.0004568200000000 ] - [ 0.0016039900000000, -0.0021199800000000, -0.0001797700000000 ] - [ 0.0009769000000000, -0.0009724400000000, 0.0005317100000000 ] - [ 0.0005006700000000, 0.0000909100000000, 0.0002432800000000 ] - [ 0.0022195000000000, -0.0000699500000000, -0.0011426500000000 ] - [ 0.0100707500000000, -0.0074531600000000, -0.0045606000000000 ] - [ -0.0007642900000000, -0.0007816400000000, 0.0006102000000000 ] - [ -0.0025994800000000, 0.0033088900000000, 0.0021295500000000 ] - [ 0.0018393300000000, 0.0007414500000000, 0.0015036900000000 ] - [ 0.0000385800000000, 0.0011844000000000, 0.0017226800000000 ] - [ -0.0000741100000000, 0.0016118400000000, 0.0003101100000000 ] - [ -0.0010395500000000, 0.0019559500000000, -0.0014943500000000 ] - [ 0.0007494800000000, 0.0015749700000000, -0.0007798700000000 ] - [ -0.0007363200000000, 0.0236992500000000, -0.0109938600000000 ] - [ -0.0002387300000000, 0.0017921000000000, 0.0008137700000000 ] - [ -0.0013943200000000, 0.0001270300000000, 0.0029148600000000 ] - [ 0.0008552000000000, -0.0011271400000000, 0.0017965800000000 ] - [ -0.0012521300000000, -0.0018564800000000, 0.0001948900000000 ] - [ -0.0012630400000000, -0.0010344700000000, 0.0002900000000000 ] - [ -0.0021777000000000, 0.0001153700000000, -0.0012680200000000 ] - [ -0.0006113500000000, -0.0000679200000000, 0.0002524900000000 ] - [ -0.0099515100000000, -0.0019039700000000, -0.0133483100000000 ] - [ -0.0010241200000000, -0.0014814400000000, 0.0009122800000000 ] - [ -0.0014235700000000, 0.0014317000000000, 0.0021019500000000 ] - [ 0.0017517400000000, 0.0023217600000000, 0.0016903600000000 ] - [ 0.0271325300000000, -0.1046890900000000, 0.0536109600000000 ] - [ -0.0024475100000000, -0.0012829300000000, 0.0009708400000000 ] - [ -0.0033999200000000, 0.0075974500000000, -0.0010409000000000 ] - [ 0.0023661000000000, 0.0042664400000000, -0.0002053900000000 ] - [ 0.0000367800000000, -0.0011003100000000, -0.0005590800000000 ] - [ -0.0000565500000000, -0.0003234900000000, -0.0000592300000000 ] - [ -0.0002819600000000, 0.0015118700000000, -0.0013168000000000 ] - [ 0.0002509400000000, 0.0012040000000000, -0.0011446800000000 ] - [ -0.0169236000000000, 0.0217124900000000, 0.0063410200000000 ] - [ 0.0007204300000000, -0.0002391400000000, 0.0004069400000000 ] - [ -0.0167150200000000, 0.0214187800000000, 0.0062867000000000 ] - [ 0.0007263500000000, -0.0002333200000000, 0.0004088500000000 ] - [ 0.0001250700000000, -0.0001788000000000, -0.0008387000000000 ] - [ 0.0004267900000000, -0.0001431900000000, -0.0006079500000000 ] - [ 0.0001195100000000, -0.0001755200000000, -0.0008358100000000 ] - [ 0.0004276700000000, -0.0001421800000000, -0.0006092900000000 ] - [ -0.0021927300000000, 0.0004159400000000, 0.0000187000000000 ] - [ 0.0140328800000000, 0.0113211600000000, 0.0059018700000000 ] - [ 0.0139757100000000, 0.0113503000000000, 0.0058786800000000 ] - [ -0.0021720600000000, 0.0004340800000000, 0.0000320700000000 ] - [ -0.0005968700000000, -0.0001512800000000, -0.0007198100000000 ] - [ 0.0000381000000000, -0.0001647900000000, -0.0008421400000000 ] - [ 0.0000395200000000, -0.0001618400000000, -0.0008391200000000 ] - [ -0.0005939700000000, -0.0001498000000000, -0.0007189700000000 ] - [ -0.0016992500000000, 0.0022330900000000, 0.0008932100000000 ] - [ 0.0025332200000000, 0.0025929500000000, 0.0020905600000000 ] - [ -0.0000120100000000, -0.0041912300000000, 0.0023458200000000 ] - [ -0.0001218900000000, -0.0010602900000000, -0.0005585200000000 ] - [ 0.0025376000000000, 0.0025983300000000, 0.0020882000000000 ] - [ -0.0016917400000000, 0.0022203600000000, 0.0008917700000000 ] - [ -0.0001130900000000, -0.0010591000000000, -0.0005552100000000 ] - [ -0.0000244600000000, -0.0041895500000000, 0.0023554900000000 ] - [ -0.0003002600000000, 0.0020925000000000, -0.0008446100000000 ] - [ 0.0002614100000000, 0.0004558800000000, -0.0009364100000000 ] - [ 0.0013256600000000, -0.0015187300000000, 0.0009634400000000 ] - [ -0.0012443700000000, -0.0009652300000000, 0.0004950000000000 ] - [ -0.0095721900000000, 0.0046333000000000, -0.0028679100000000 ] - [ 0.0020164500000000, 0.0008449800000000, -0.0022118000000000 ] - [ 0.0122360600000000, -0.0097476300000000, -0.0101016100000000 ] - [ -0.0089350800000000, -0.0050255300000000, -0.0079239300000000 ] - [ 0.0123169900000000, -0.0097352900000000, -0.0069024600000000 ] - [ -0.0089270800000000, -0.0049953100000000, -0.0046281300000000 ] - [ -0.0097669400000000, 0.0031446500000000, 0.0017764600000000 ] - [ 0.0020059300000000, 0.0008101900000000, 0.0010767700000000 ] - [ 0.0013252500000000, -0.0015161900000000, 0.0042726700000000 ] - [ -0.0012446200000000, -0.0009619400000000, 0.0037723100000000 ] - [ -0.0003192700000000, 0.0020994000000000, 0.0024338600000000 ] - [ 0.0002692100000000, 0.0004608300000000, 0.0023483100000000 ] - [ 0.0012399600000000, 0.0066714400000000, -0.0032101100000000 ] - [ 0.0014315500000000, 0.0066488100000000, -0.0031973800000000 ] - [ -0.0003127600000000, -0.0046765300000000, -0.0015061800000000 ] - [ -0.0003347900000000, -0.0046876600000000, -0.0015142000000000 ] - [ 0.0000021600000000, 0.0006238900000000, 0.0005096800000000 ] - [ 0.0000030300000000, 0.0006235700000000, 0.0005082100000000 ] - [ -0.0000022700000000, -0.0006459400000000, 0.0004995300000000 ] - [ -0.0000071900000000, -0.0006439500000000, 0.0005018300000000 ] - [ -0.0019355000000000, 0.0054515400000000, -0.0030445300000000 ] - [ 0.0005732200000000, 0.0004377900000000, 0.0010282400000000 ] - [ 0.0039651300000000, -0.0029549400000000, 0.0026565400000000 ] - [ -0.0033554100000000, -0.0016736700000000, 0.0019771700000000 ] - [ -0.0005234000000000, 0.0007993700000000, 0.0054890900000000 ] - [ 0.0001598800000000, 0.0002580900000000, 0.0016445600000000 ] - [ 0.0003322900000000, -0.0005592400000000, 0.0008818900000000 ] - [ -0.0003306700000000, -0.0003759500000000, 0.0012242300000000 ] - [ 0.0003297400000000, -0.0005569100000000, -0.0017316600000000 ] - [ -0.0003260700000000, -0.0003784700000000, -0.0013828900000000 ] - [ -0.0005143300000000, 0.0007935200000000, 0.0028806900000000 ] - [ 0.0001598400000000, 0.0002589000000000, -0.0009629000000000 ] - [ 0.0039820100000000, -0.0029490200000000, 0.0000637400000000 ] - [ -0.0033564300000000, -0.0016692300000000, -0.0006324300000000 ] - [ -0.0019242700000000, 0.0053193300000000, -0.0058094600000000 ] - [ 0.0005661800000000, 0.0004310300000000, -0.0015842200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002956300000000, 0.0004168200000000, -0.0020415700000000 ] - [ -0.0006677200000000, -0.0014126200000000, -0.0017152500000000 ] - [ 0.0139168600000000, -0.0053577300000000, 0.0143736400000000 ] - [ -0.0005097900000000, 0.0006942800000000, -0.0013328800000000 ] - [ 0.0023279100000000, 0.0000550700000000, 0.0016368000000000 ] - [ 0.0008453800000000, 0.0004253000000000, 0.0000955700000000 ] - [ 0.0011894300000000, 0.0017504800000000, 0.0020030100000000 ] - [ 0.0015124700000000, 0.0009491000000000, 0.0001136500000000 ] - [ -0.0011132700000000, 0.0010517600000000, -0.0021587600000000 ] - [ 0.0011132700000000, 0.0010517600000000, -0.0021587600000000 ] - [ 0.0000000000000000, -0.0205579200000000, 0.0115391800000000 ] - [ 0.0000000000000000, -0.0011632900000000, -0.0011584600000000 ] - [ 0.0012766100000000, -0.0023378500000000, 0.0020359700000000 ] - [ -0.0012766100000000, -0.0023378500000000, 0.0020359700000000 ] - [ 0.0000000000000000, -0.0006747000000000, 0.0018821100000000 ] - [ 0.0000000000000000, -0.0016945700000000, 0.0001650900000000 ] - [ 0.0006677200000000, -0.0014126200000000, -0.0017152500000000 ] - [ -0.0002956300000000, 0.0004168200000000, -0.0020415700000000 ] - [ -0.0139168600000000, -0.0053577300000000, 0.0143736400000000 ] - [ 0.0005097900000000, 0.0006942800000000, -0.0013328800000000 ] - [ -0.0008453800000000, 0.0004253000000000, 0.0000955700000000 ] - [ -0.0023279100000000, 0.0000550700000000, 0.0016368000000000 ] - [ -0.0011894300000000, 0.0017504800000000, 0.0020030100000000 ] - [ -0.0015124700000000, 0.0009491000000000, 0.0001136500000000 ] - [ 0.0008270300000000, 0.0005915700000000, 0.0029971700000000 ] - [ 0.0004987900000000, -0.0002109200000000, 0.0011010100000000 ] - [ 0.0011738800000000, -0.0007402900000000, 0.0010812400000000 ] - [ -0.0003160300000000, -0.0011134700000000, 0.0026283700000000 ] - [ -0.0116952200000000, -0.0064386600000000, 0.0151780200000000 ] - [ 0.0025229900000000, -0.0004721700000000, -0.0003341500000000 ] - [ 0.0026737800000000, -0.0025689900000000, -0.0007102700000000 ] - [ 0.0017032300000000, -0.0007372400000000, -0.0010307600000000 ] - [ 0.0000000000000000, 0.0016501900000000, 0.0028822700000000 ] - [ 0.0000000000000000, 0.0006272600000000, 0.0011515800000000 ] - [ 0.0012864600000000, -0.0000150500000000, 0.0030322300000000 ] - [ -0.0012864600000000, -0.0000150500000000, 0.0030322300000000 ] - [ 0.0000000000000000, -0.0181580000000000, 0.0124071100000000 ] - [ 0.0000000000000000, 0.0011542700000000, -0.0001581200000000 ] - [ -0.0011107400000000, 0.0033695000000000, -0.0011504700000000 ] - [ 0.0011107400000000, 0.0033695000000000, -0.0011504700000000 ] - [ -0.0008270300000000, 0.0005915700000000, 0.0029971700000000 ] - [ -0.0004987900000000, -0.0002109200000000, 0.0011010100000000 ] - [ 0.0003160300000000, -0.0011134700000000, 0.0026283700000000 ] - [ -0.0011738800000000, -0.0007402900000000, 0.0010812400000000 ] - [ 0.0116952200000000, -0.0064386600000000, 0.0151780200000000 ] - [ -0.0025229900000000, -0.0004721700000000, -0.0003341500000000 ] - [ -0.0017032300000000, -0.0007372400000000, -0.0010307600000000 ] - [ -0.0026737800000000, -0.0025689900000000, -0.0007102700000000 ] - [ 0.0000000000000000, 0.0618949400000000, -0.1073894600000000 ] - [ 0.0000000000000000, 0.0011228900000000, -0.0013415500000000 ] - [ 0.0008378100000000, -0.0007224800000000, -0.0015681600000000 ] - [ -0.0008378100000000, -0.0007224800000000, -0.0015681600000000 ] - [ 0.0000000000000000, -0.0006416400000000, 0.0027040400000000 ] - [ 0.0000000000000000, -0.0000677600000000, 0.0006424500000000 ] - [ 0.0001731300000000, -0.0014174000000000, 0.0018592400000000 ] - [ -0.0001731300000000, -0.0014174000000000, 0.0018592400000000 ] - [ 0.0059122200000000, -0.0039334000000000, -0.0092357200000000 ] - [ 0.0000222200000000, -0.0004594500000000, -0.0014366600000000 ] - [ 0.0058633100000000, -0.0038423700000000, -0.0092516200000000 ] - [ 0.0000281300000000, -0.0004560300000000, -0.0014381200000000 ] - [ -0.0008387100000000, 0.0004811600000000, 0.0022322300000000 ] - [ -0.0007154900000000, 0.0002866600000000, 0.0012858900000000 ] - [ -0.0008365500000000, 0.0004789100000000, 0.0022334800000000 ] - [ -0.0007206700000000, 0.0002867800000000, 0.0012908100000000 ] - [ -0.0000222200000000, -0.0004594500000000, -0.0014366600000000 ] - [ -0.0059122200000000, -0.0039334000000000, -0.0092357200000000 ] - [ -0.0058633100000000, -0.0038423700000000, -0.0092516200000000 ] - [ -0.0000281300000000, -0.0004560300000000, -0.0014381200000000 ] - [ 0.0007154900000000, 0.0002866600000000, 0.0012858900000000 ] - [ 0.0008387100000000, 0.0004811600000000, 0.0022322300000000 ] - [ 0.0008365500000000, 0.0004789100000000, 0.0022334800000000 ] - [ 0.0007206700000000, 0.0002867800000000, 0.0012908100000000 ] - [ 0.0035831600000000, -0.0021794600000000, -0.0024339400000000 ] - [ -0.0035831600000000, -0.0021794600000000, -0.0024339400000000 ] - [ 0.0000000000000000, 0.0038247000000000, -0.0022371600000000 ] - [ 0.0000000000000000, -0.0002123600000000, 0.0001452200000000 ] - [ -0.0035592900000000, -0.0021640600000000, -0.0024302100000000 ] - [ 0.0035592900000000, -0.0021640600000000, -0.0024302100000000 ] - [ 0.0000000000000000, -0.0002077300000000, 0.0001371600000000 ] - [ 0.0000000000000000, 0.0038211200000000, -0.0022516900000000 ] - [ 0.0000000000000000, -0.0006744300000000, -0.0073071800000000 ] - [ 0.0000000000000000, -0.0004608300000000, -0.0036449200000000 ] - [ -0.0009319400000000, 0.0012357900000000, -0.0057224500000000 ] - [ 0.0009319400000000, 0.0012357900000000, -0.0057224500000000 ] - [ 0.0000000000000000, 0.0090990600000000, 0.0198203400000000 ] - [ 0.0000000000000000, 0.0000398700000000, 0.0010554400000000 ] - [ -0.0031543800000000, 0.0016576800000000, 0.0048021800000000 ] - [ 0.0031543800000000, 0.0016576800000000, 0.0048021800000000 ] - [ -0.0031708300000000, 0.0016825300000000, 0.0081387600000000 ] - [ 0.0031708300000000, 0.0016825300000000, 0.0081387600000000 ] - [ 0.0000000000000000, 0.0077277700000000, 0.0237741900000000 ] - [ 0.0000000000000000, 0.0000168300000000, 0.0043758700000000 ] - [ -0.0009226100000000, 0.0012305900000000, -0.0024260400000000 ] - [ 0.0009226100000000, 0.0012305900000000, -0.0024260400000000 ] - [ 0.0000000000000000, -0.0006718000000000, -0.0040072700000000 ] - [ 0.0000000000000000, -0.0004611700000000, -0.0003564600000000 ] - [ -0.0000352500000000, -0.0028439900000000, 0.0070645000000000 ] - [ 0.0000352500000000, -0.0028439900000000, 0.0070645000000000 ] - [ 0.0000000000000000, 0.0021377200000000, 0.0025163700000000 ] - [ 0.0000000000000000, 0.0021421200000000, 0.0025159700000000 ] - [ 0.0000027300000000, -0.0003429600000000, -0.0013382200000000 ] - [ -0.0000027300000000, -0.0003429600000000, -0.0013382200000000 ] - [ 0.0000000000000000, 0.0002456100000000, -0.0011447000000000 ] - [ 0.0000000000000000, 0.0002445600000000, -0.0011438500000000 ] - [ 0.0000000000000000, -0.0066502800000000, 0.0029263100000000 ] - [ 0.0000000000000000, -0.0000846900000000, 0.0016334000000000 ] - [ -0.0033822100000000, 0.0023376400000000, 0.0015761200000000 ] - [ 0.0033822100000000, 0.0023376400000000, 0.0015761200000000 ] - [ 0.0000000000000000, 0.0003597300000000, -0.0044637200000000 ] - [ 0.0000000000000000, -0.0002032100000000, 0.0007884500000000 ] - [ 0.0003725000000000, 0.0000283900000000, 0.0006417300000000 ] - [ -0.0003725000000000, 0.0000283900000000, 0.0006417300000000 ] - [ 0.0003745900000000, 0.0000267000000000, -0.0019437400000000 ] - [ -0.0003745900000000, 0.0000267000000000, -0.0019437400000000 ] - [ 0.0000000000000000, 0.0003692700000000, -0.0070776800000000 ] - [ 0.0000000000000000, -0.0002030100000000, -0.0017997600000000 ] - [ -0.0033725800000000, 0.0023229100000000, -0.0010331700000000 ] - [ 0.0033725800000000, 0.0023229100000000, -0.0010331700000000 ] - [ 0.0000000000000000, -0.0067896600000000, 0.0000523900000000 ] - [ 0.0000000000000000, -0.0000869300000000, -0.0009719400000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016173200000000, -0.0000691200000000, -0.0000568300000000 ] - [ 0.0003194800000000, 0.0011955800000000, -0.0009509200000000 ] - [ -0.0032809100000000, 0.0002687200000000, -0.0006710700000000 ] - [ 0.0079537200000000, -0.0007472700000000, -0.0024056800000000 ] - [ 0.0015047100000000, 0.0004042000000000, -0.0006627600000000 ] - [ 0.0004657800000000, 0.0006366200000000, -0.0004693900000000 ] - [ 0.0004616700000000, 0.0007375100000000, -0.0008912600000000 ] - [ 0.0015532800000000, 0.0005335100000000, -0.0002725500000000 ] - [ 0.0092416800000000, -0.0011960100000000, -0.0004716000000000 ] - [ -0.0017573900000000, -0.0011649700000000, -0.0004913400000000 ] - [ -0.0010026600000000, 0.0029132700000000, -0.0011142300000000 ] - [ -0.0010018400000000, -0.0052267400000000, 0.0001315800000000 ] - [ 0.0006283900000000, -0.0011602100000000, -0.0004927500000000 ] - [ -0.0006372800000000, -0.0011760100000000, -0.0004851000000000 ] - [ -0.0000053000000000, -0.0004205300000000, -0.0007253100000000 ] - [ -0.0000055200000000, -0.0019054100000000, -0.0002606100000000 ] - [ -0.0004136000000000, 0.0012418700000000, -0.0009275000000000 ] - [ -0.0016967000000000, -0.0000398300000000, -0.0000361900000000 ] - [ 0.0065934300000000, 0.0015207000000000, 0.0008513900000000 ] - [ -0.0052955500000000, 0.0009020200000000, -0.0003017000000000 ] - [ -0.0005009800000000, 0.0007537600000000, -0.0003318400000000 ] - [ -0.0015591700000000, 0.0005324700000000, -0.0005117700000000 ] - [ -0.0004526200000000, 0.0006238600000000, -0.0007206700000000 ] - [ -0.0015553700000000, 0.0004265800000000, -0.0000955600000000 ] - [ -0.0032809100000000, -0.0002687200000000, 0.0006710700000000 ] - [ 0.0079537200000000, 0.0007472700000000, 0.0024056800000000 ] - [ 0.0003194800000000, -0.0011955800000000, 0.0009509200000000 ] - [ 0.0016173200000000, 0.0000691200000000, 0.0000568300000000 ] - [ 0.0004616700000000, -0.0007375100000000, 0.0008912600000000 ] - [ 0.0015532800000000, -0.0005335100000000, 0.0002725500000000 ] - [ 0.0004657800000000, -0.0006366200000000, 0.0004693900000000 ] - [ 0.0015047100000000, -0.0004042000000000, 0.0006627600000000 ] - [ -0.0010026600000000, -0.0029132700000000, 0.0011142300000000 ] - [ -0.0010018400000000, 0.0052267400000000, -0.0001315800000000 ] - [ -0.0017573900000000, 0.0011649700000000, 0.0004913400000000 ] - [ 0.0092416800000000, 0.0011960100000000, 0.0004716000000000 ] - [ -0.0000053000000000, 0.0004205300000000, 0.0007253100000000 ] - [ -0.0000055200000000, 0.0019054100000000, 0.0002606100000000 ] - [ -0.0006372800000000, 0.0011760100000000, 0.0004851000000000 ] - [ 0.0006283900000000, 0.0011602100000000, 0.0004927500000000 ] - [ 0.0065934300000000, -0.0015207000000000, -0.0008513900000000 ] - [ -0.0052955500000000, -0.0009020200000000, 0.0003017000000000 ] - [ -0.0016967000000000, 0.0000398300000000, 0.0000361900000000 ] - [ -0.0004136000000000, -0.0012418700000000, 0.0009275000000000 ] - [ -0.0004526200000000, -0.0006238600000000, 0.0007206700000000 ] - [ -0.0015553700000000, -0.0004265800000000, 0.0000955600000000 ] - [ -0.0015591700000000, -0.0005324700000000, 0.0005117700000000 ] - [ -0.0005009800000000, -0.0007537600000000, 0.0003318400000000 ] - [ -0.0008413700000000, -0.0024413000000000, 0.0035790200000000 ] - [ -0.0008411800000000, 0.0024395200000000, -0.0035673000000000 ] - [ 0.0000379500000000, 0.0000059700000000, -0.0000049900000000 ] - [ 0.0002349300000000, -0.0000031400000000, 0.0000005100000000 ] - [ -0.0008413700000000, 0.0024413000000000, -0.0035790200000000 ] - [ -0.0008411800000000, -0.0024395200000000, 0.0035673000000000 ] - [ 0.0002349300000000, 0.0000031400000000, -0.0000005100000000 ] - [ 0.0000379500000000, -0.0000059700000000, 0.0000049900000000 ] - [ 0.0009880300000000, -0.0006839100000000, -0.0000995000000000 ] - [ -0.0008595100000000, 0.0006312100000000, -0.0001795400000000 ] - [ -0.0036147900000000, 0.0021091500000000, 0.0033092700000000 ] - [ 0.0027712900000000, -0.0024528600000000, -0.0036613900000000 ] - [ 0.0027756000000000, -0.0024584800000000, -0.0036733000000000 ] - [ -0.0036233100000000, 0.0021119800000000, 0.0033131900000000 ] - [ -0.0008594600000000, 0.0006324200000000, -0.0001861600000000 ] - [ 0.0009727500000000, -0.0006811400000000, -0.0000882000000000 ] - [ 0.0009727500000000, 0.0006811400000000, 0.0000882000000000 ] - [ -0.0008594600000000, -0.0006324200000000, 0.0001861600000000 ] - [ 0.0027756000000000, 0.0024584800000000, 0.0036733000000000 ] - [ -0.0036233100000000, -0.0021119800000000, -0.0033131900000000 ] - [ 0.0027712900000000, 0.0024528600000000, 0.0036613900000000 ] - [ -0.0036147900000000, -0.0021091500000000, -0.0033092700000000 ] - [ 0.0009880300000000, 0.0006839100000000, 0.0000995000000000 ] - [ -0.0008595100000000, -0.0006312100000000, 0.0001795400000000 ] - [ -0.0901397100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0037428600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000369400000000, -0.0021816600000000, 0.0011842500000000 ] - [ -0.0000369400000000, 0.0021816600000000, -0.0011842500000000 ] - [ -0.0005492700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006496500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000397800000000, -0.0003525800000000, 0.0000748900000000 ] - [ 0.0000397800000000, 0.0003525800000000, -0.0000748900000000 ] - [ 0.0133014000000000, 0.0090919200000000, 0.0109768600000000 ] - [ 0.0132524500000000, -0.0090451200000000, -0.0142225500000000 ] - [ 0.0019927700000000, -0.0000027200000000, -0.0016432400000000 ] - [ -0.0024152900000000, 0.0000307600000000, -0.0016615700000000 ] - [ -0.0001488700000000, 0.0025116200000000, -0.0034730500000000 ] - [ -0.0001232400000000, -0.0025061400000000, 0.0001824100000000 ] - [ 0.0037774500000000, -0.0000134700000000, -0.0016346000000000 ] - [ -0.0044796200000000, -0.0000087900000000, -0.0016574400000000 ] - [ -0.0024152900000000, -0.0000307600000000, 0.0016615700000000 ] - [ 0.0019927700000000, 0.0000027200000000, 0.0016432400000000 ] - [ 0.0133014000000000, -0.0090919200000000, -0.0109768600000000 ] - [ 0.0132524500000000, 0.0090451200000000, 0.0142225500000000 ] - [ -0.0044796200000000, 0.0000087900000000, 0.0016574400000000 ] - [ 0.0037774500000000, 0.0000134700000000, 0.0016346000000000 ] - [ -0.0001488700000000, -0.0025116200000000, 0.0034730500000000 ] - [ -0.0001232400000000, 0.0025061400000000, -0.0001824100000000 ] - [ -0.0046710800000000, 0.0000063100000000, 0.0000229200000000 ] - [ 0.0021639200000000, -0.0000005000000000, -0.0000004500000000 ] - [ 0.0000233200000000, -0.0012389200000000, -0.0003767800000000 ] - [ 0.0000164600000000, 0.0012353600000000, 0.0003777300000000 ] - [ -0.0046710800000000, -0.0000063100000000, -0.0000229200000000 ] - [ 0.0021639200000000, 0.0000005000000000, 0.0000004500000000 ] - [ 0.0000164600000000, -0.0012353600000000, -0.0003777300000000 ] - [ 0.0000233200000000, 0.0012389200000000, 0.0003767800000000 ] - [ 0.0073655800000000, 0.0070714300000000, -0.0038361000000000 ] - [ 0.0072887400000000, -0.0069905900000000, 0.0063791200000000 ] - [ 0.0023125900000000, -0.0000020000000000, 0.0012978100000000 ] - [ -0.0048477000000000, 0.0000208200000000, 0.0013116200000000 ] - [ 0.0000102400000000, 0.0002096900000000, 0.0019505300000000 ] - [ 0.0000082000000000, -0.0002092400000000, 0.0006513300000000 ] - [ 0.0003572600000000, 0.0000003700000000, 0.0012994300000000 ] - [ -0.0003546600000000, -0.0000000300000000, 0.0012966800000000 ] - [ -0.0048477000000000, -0.0000208200000000, -0.0013116200000000 ] - [ 0.0023125900000000, 0.0000020000000000, -0.0012978100000000 ] - [ 0.0073655800000000, -0.0070714300000000, 0.0038361000000000 ] - [ 0.0072887400000000, 0.0069905900000000, -0.0063791200000000 ] - [ -0.0003546600000000, 0.0000000300000000, -0.0012966800000000 ] - [ 0.0003572600000000, -0.0000003700000000, -0.0012994300000000 ] - [ 0.0000102400000000, -0.0002096900000000, -0.0019505300000000 ] - [ 0.0000082000000000, 0.0002092400000000, -0.0006513300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0033838900000000, 0.0027084800000000, 0.0018008700000000 ] - [ 0.0008639700000000, 0.0004988100000000, 0.0009404300000000 ] - [ 0.0040375600000000, 0.0015762900000000, 0.0018008700000000 ] - [ -0.0001861400000000, -0.0001074700000000, 0.0081224400000000 ] - [ 0.0005304300000000, -0.0000598200000000, -0.0021981600000000 ] - [ 0.0002610200000000, 0.0001507000000000, -0.0022220900000000 ] - [ 0.0002134100000000, 0.0004892700000000, -0.0021981600000000 ] - [ 0.0011574500000000, 0.0006682500000000, -0.0023919200000000 ] - [ 0.0000000000000000, 0.0002149400000000, 0.0081224400000000 ] - [ 0.0000000000000000, -0.0009976200000000, 0.0009404300000000 ] - [ 0.0006536700000000, -0.0042847700000000, 0.0018008700000000 ] - [ -0.0006536700000000, -0.0042847700000000, 0.0018008700000000 ] - [ 0.0000000000000000, -0.0013365100000000, -0.0023919200000000 ] - [ 0.0000000000000000, -0.0003014000000000, -0.0022220900000000 ] - [ -0.0003170200000000, -0.0004294600000000, -0.0021981600000000 ] - [ 0.0003170200000000, -0.0004294600000000, -0.0021981600000000 ] - [ -0.0033838900000000, 0.0027084800000000, 0.0018008700000000 ] - [ -0.0008639700000000, 0.0004988100000000, 0.0009404300000000 ] - [ 0.0001861400000000, -0.0001074700000000, 0.0081224400000000 ] - [ -0.0040375600000000, 0.0015762900000000, 0.0018008700000000 ] - [ -0.0005304300000000, -0.0000598200000000, -0.0021981600000000 ] - [ -0.0002610200000000, 0.0001507000000000, -0.0022220900000000 ] - [ -0.0011574500000000, 0.0006682500000000, -0.0023919200000000 ] - [ -0.0002134100000000, 0.0004892700000000, -0.0021981600000000 ] - [ -0.0020301900000000, 0.0004164100000000, 0.0027927300000000 ] - [ 0.0017428400000000, -0.0010062300000000, 0.0094811500000000 ] - [ 0.0011388800000000, -0.0006575300000000, 0.0019369800000000 ] - [ -0.0013757200000000, 0.0015499900000000, 0.0027927300000000 ] - [ 0.0017941300000000, -0.0006712900000000, -0.0012065100000000 ] - [ 0.0008542000000000, -0.0004931700000000, -0.0013941000000000 ] - [ 0.0017622800000000, -0.0010174500000000, -0.0012386700000000 ] - [ 0.0014784200000000, -0.0012181200000000, -0.0012065100000000 ] - [ -0.0006544700000000, -0.0019664100000000, 0.0027927300000000 ] - [ 0.0006544700000000, -0.0019664100000000, 0.0027927300000000 ] - [ 0.0000000000000000, 0.0013150600000000, 0.0019369800000000 ] - [ 0.0000000000000000, 0.0020124600000000, 0.0094811500000000 ] - [ 0.0003157200000000, 0.0018894100000000, -0.0012065100000000 ] - [ -0.0003157200000000, 0.0018894100000000, -0.0012065100000000 ] - [ 0.0000000000000000, 0.0020349100000000, -0.0012386700000000 ] - [ 0.0000000000000000, 0.0009863400000000, -0.0013941000000000 ] - [ -0.0017428400000000, -0.0010062300000000, 0.0094811500000000 ] - [ 0.0020301900000000, 0.0004164100000000, 0.0027927300000000 ] - [ -0.0011388800000000, -0.0006575300000000, 0.0019369800000000 ] - [ 0.0013757200000000, 0.0015499900000000, 0.0027927300000000 ] - [ -0.0008542000000000, -0.0004931700000000, -0.0013941000000000 ] - [ -0.0017941300000000, -0.0006712900000000, -0.0012065100000000 ] - [ -0.0017622800000000, -0.0010174500000000, -0.0012386700000000 ] - [ -0.0014784200000000, -0.0012181200000000, -0.0012065100000000 ] - [ 0.0011932900000000, 0.0017206200000000, -0.0024312800000000 ] - [ -0.0011932900000000, 0.0017206200000000, -0.0024312800000000 ] - [ 0.0000000000000000, 0.0027173400000000, -0.0022505200000000 ] - [ 0.0000000000000000, -0.0006424900000000, 0.0001428500000000 ] - [ -0.0011990900000000, 0.0017183400000000, -0.0024279200000000 ] - [ 0.0011990900000000, 0.0017183400000000, -0.0024279200000000 ] - [ 0.0000000000000000, -0.0006436000000000, 0.0001443600000000 ] - [ 0.0000000000000000, 0.0027070800000000, -0.0022385800000000 ] - [ 0.0020867500000000, 0.0001731100000000, -0.0024312800000000 ] - [ -0.0005564100000000, 0.0003212500000000, 0.0001428500000000 ] - [ 0.0023532800000000, -0.0013586700000000, -0.0022505200000000 ] - [ 0.0008934600000000, -0.0018937300000000, -0.0024312800000000 ] - [ 0.0008885800000000, -0.0018976100000000, -0.0024279200000000 ] - [ 0.0023444000000000, -0.0013535400000000, -0.0022385800000000 ] - [ -0.0005573700000000, 0.0003218000000000, 0.0001443600000000 ] - [ 0.0020876700000000, 0.0001792700000000, -0.0024279200000000 ] - [ -0.0020867500000000, 0.0001731100000000, -0.0024312800000000 ] - [ 0.0005564100000000, 0.0003212500000000, 0.0001428500000000 ] - [ -0.0008934600000000, -0.0018937300000000, -0.0024312800000000 ] - [ -0.0023532800000000, -0.0013586700000000, -0.0022505200000000 ] - [ -0.0008885800000000, -0.0018976100000000, -0.0024279200000000 ] - [ -0.0023444000000000, -0.0013535400000000, -0.0022385800000000 ] - [ -0.0020876700000000, 0.0001792700000000, -0.0024279200000000 ] - [ 0.0005573700000000, 0.0003218000000000, 0.0001443600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0905081500000000 ] - [ 0.0000000000000000, -0.0013670500000000, -0.0036029300000000 ] - [ 0.0011839000000000, 0.0006835300000000, -0.0036029300000000 ] - [ -0.0011839000000000, 0.0006835300000000, -0.0036029300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023445400000000 ] - [ 0.0000000000000000, -0.0000869300000000, 0.0020619300000000 ] - [ 0.0000752900000000, 0.0000434700000000, 0.0020619300000000 ] - [ -0.0000752900000000, 0.0000434700000000, 0.0020619300000000 ] - [ 0.0118114200000000, 0.0068193200000000, 0.0050408400000000 ] - [ -0.0118114200000000, 0.0068193200000000, 0.0050408400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034358300000000 ] - [ 0.0000000000000000, -0.0136386500000000, 0.0050408400000000 ] - [ -0.0021138200000000, -0.0012204100000000, 0.0022173000000000 ] - [ 0.0021138200000000, -0.0012204100000000, 0.0022173000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027113800000000 ] - [ 0.0000000000000000, 0.0024408300000000, 0.0022173000000000 ] - [ 0.0000000000000000, -0.0136019800000000, 0.0083419100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001234900000000 ] - [ -0.0117796600000000, 0.0068009900000000, 0.0083419100000000 ] - [ 0.0117796600000000, 0.0068009900000000, 0.0083419100000000 ] - [ 0.0000000000000000, 0.0024436400000000, 0.0055186200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059797800000000 ] - [ 0.0021162600000000, -0.0012218200000000, 0.0055186200000000 ] - [ -0.0021162600000000, -0.0012218200000000, 0.0055186200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0129685600000000 ] - [ 0.0000000000000000, -0.0007190700000000, 0.0005568600000000 ] - [ 0.0006227300000000, 0.0003595400000000, 0.0005568600000000 ] - [ -0.0006227300000000, 0.0003595400000000, 0.0005568600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0131651100000000 ] - [ 0.0000000000000000, -0.0007165200000000, 0.0005563400000000 ] - [ 0.0006205200000000, 0.0003582600000000, 0.0005563400000000 ] - [ -0.0006205200000000, 0.0003582600000000, 0.0005563400000000 ] - [ -0.0049231800000000, -0.0028424000000000, -0.0025376600000000 ] - [ 0.0049231800000000, -0.0028424000000000, -0.0025376600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008247200000000 ] - [ 0.0000000000000000, 0.0056848000000000, -0.0025376600000000 ] - [ 0.0000555900000000, 0.0000320900000000, 0.0035955100000000 ] - [ -0.0000555900000000, 0.0000320900000000, 0.0035955100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029126200000000 ] - [ 0.0000000000000000, -0.0000641900000000, 0.0035955100000000 ] - [ 0.0000000000000000, 0.0056762500000000, -0.0051497100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034127200000000 ] - [ 0.0049157800000000, -0.0028381300000000, -0.0051497100000000 ] - [ -0.0049157800000000, -0.0028381300000000, -0.0051497100000000 ] - [ 0.0000000000000000, -0.0000592500000000, 0.0010083400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003254700000000 ] - [ -0.0000513100000000, 0.0000296200000000, 0.0010083400000000 ] - [ 0.0000513100000000, 0.0000296200000000, 0.0010083400000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0024418300000000, 0.0016405000000000, -0.0017830900000000 ] - [ -0.0004293900000000, -0.0002023400000000, 0.0010563500000000 ] - [ 0.0041034400000000, 0.0052044700000000, 0.0057102900000000 ] - [ -0.0003290500000000, -0.0003673600000000, -0.0015103000000000 ] - [ 0.0044981100000000, 0.0066829700000000, 0.0073621500000000 ] - [ -0.0084754400000000, -0.0045370400000000, -0.0062416200000000 ] - [ 0.0032388200000000, 0.0023121600000000, -0.0008386500000000 ] - [ -0.0015140400000000, -0.0013186700000000, 0.0003156200000000 ] - [ -0.0026613200000000, 0.0020419100000000, -0.0079737800000000 ] - [ -0.0026525900000000, -0.0043735700000000, 0.0070100000000000 ] - [ -0.0000834300000000, -0.0011658800000000, -0.0004961200000000 ] - [ 0.0003080500000000, -0.0011581000000000, -0.0004950300000000 ] - [ -0.0039187500000000, -0.0044509000000000, 0.0077004600000000 ] - [ -0.0039293900000000, 0.0020913200000000, -0.0086944300000000 ] - [ -0.0006151000000000, -0.0011408300000000, -0.0005062600000000 ] - [ 0.0007707000000000, -0.0011584000000000, -0.0004960100000000 ] - [ -0.0024494700000000, 0.0013648900000000, -0.0020291800000000 ] - [ 0.0004607500000000, -0.0004742100000000, 0.0007686800000000 ] - [ 0.0020784900000000, -0.0040649300000000, -0.0067239100000000 ] - [ -0.0023441400000000, 0.0015325100000000, 0.0005321100000000 ] - [ -0.0105102900000000, 0.0057155200000000, 0.0052738000000000 ] - [ 0.0024676500000000, -0.0055110900000000, -0.0083382500000000 ] - [ 0.0012157800000000, -0.0011518500000000, -0.0001465300000000 ] - [ -0.0035307500000000, 0.0024848700000000, -0.0013162900000000 ] - [ 0.0815385500000000, -0.0333612600000000, -0.0428876200000000 ] - [ -0.0123197500000000, 0.0004505400000000, 0.0019131700000000 ] - [ 0.0013097100000000, 0.0026050100000000, 0.0003324800000000 ] - [ 0.0009301500000000, -0.0031775300000000, 0.0000893100000000 ] - [ 0.0023202100000000, -0.0005035400000000, 0.0000740200000000 ] - [ -0.0005050200000000, -0.0007748400000000, 0.0016151400000000 ] - [ 0.0012596500000000, 0.0003362400000000, 0.0015043500000000 ] - [ 0.0006722300000000, -0.0013330100000000, -0.0002670800000000 ] - [ 0.0242099100000000, 0.0006964100000000, 0.0007303500000000 ] - [ -0.0045561800000000, 0.0011570600000000, 0.0004973600000000 ] - [ -0.0028638700000000, 0.0119236900000000, -0.0010859600000000 ] - [ -0.0028741800000000, -0.0095771000000000, 0.0020824300000000 ] - [ 0.0014434400000000, 0.0011666500000000, 0.0004893700000000 ] - [ -0.0016373800000000, 0.0011616400000000, 0.0004903000000000 ] - [ -0.0000026400000000, 0.0021436200000000, 0.0003714800000000 ] - [ -0.0000056000000000, 0.0001896300000000, 0.0006071800000000 ] - [ 0.0765560200000000, 0.0299770500000000, 0.0409973100000000 ] - [ -0.0143804300000000, -0.0016179400000000, -0.0009236100000000 ] - [ -0.0010685000000000, 0.0020025900000000, 0.0009094400000000 ] - [ -0.0007044000000000, -0.0037653700000000, 0.0006605000000000 ] - [ 0.0003109400000000, -0.0006521100000000, 0.0009102800000000 ] - [ -0.0025223800000000, -0.0003860800000000, -0.0006365000000000 ] - [ -0.0013408100000000, 0.0001699200000000, 0.0012504900000000 ] - [ -0.0007526300000000, -0.0014956300000000, -0.0005145700000000 ] - [ 0.0006183100000000, -0.0000021500000000, -0.0000075300000000 ] - [ -0.0005448000000000, 0.0000014600000000, -0.0000017300000000 ] - [ -0.0000758700000000, 0.0014827800000000, -0.0009314500000000 ] - [ -0.0000759900000000, -0.0014823300000000, 0.0009276200000000 ] - [ 0.0193414200000000, 0.0002705200000000, -0.0002442700000000 ] - [ -0.0040174300000000, 0.0000048800000000, -0.0000055400000000 ] - [ -0.0033287700000000, 0.0122195700000000, -0.0031719300000000 ] - [ -0.0033432300000000, -0.0122426300000000, 0.0031606200000000 ] - [ 0.0019652200000000, -0.0007767100000000, -0.0005936300000000 ] - [ -0.0019737200000000, 0.0005408700000000, 0.0015264900000000 ] - [ -0.0002097700000000, 0.0006286900000000, 0.0005956300000000 ] - [ 0.0002622700000000, -0.0004666800000000, -0.0003978900000000 ] - [ 0.0075769100000000, 0.0067976600000000, 0.0078598700000000 ] - [ -0.0145637300000000, 0.0017391600000000, 0.0030211600000000 ] - [ 0.0001392400000000, 0.0027216700000000, -0.0001305900000000 ] - [ -0.0002875000000000, -0.0021482000000000, 0.0000295000000000 ] - [ -0.0019819000000000, -0.0005445800000000, -0.0015352700000000 ] - [ 0.0019712100000000, 0.0007804500000000, 0.0005804700000000 ] - [ -0.0002169900000000, -0.0006380200000000, -0.0006067400000000 ] - [ 0.0002664600000000, 0.0004665100000000, 0.0003999100000000 ] - [ -0.0145561700000000, -0.0017582800000000, -0.0030431300000000 ] - [ 0.0088290400000000, -0.0060584600000000, -0.0067197800000000 ] - [ 0.0001199000000000, -0.0027370100000000, 0.0001387300000000 ] - [ -0.0002870500000000, 0.0021580500000000, -0.0000271300000000 ] - [ 0.0132708800000000, 0.0090439700000000, 0.0117483500000000 ] - [ 0.0132953600000000, -0.0091001400000000, -0.0118346800000000 ] - [ 0.0019915400000000, 0.0000043300000000, -0.0000041000000000 ] - [ -0.0024309300000000, -0.0000235000000000, -0.0000018200000000 ] - [ -0.0001230600000000, 0.0025096600000000, -0.0021093400000000 ] - [ -0.0001315700000000, -0.0025156000000000, 0.0021172300000000 ] - [ 0.0037706100000000, 0.0000003300000000, 0.0000062200000000 ] - [ -0.0044801700000000, -0.0000008400000000, 0.0000033800000000 ] - [ -0.2842232300000000, 0.0016454400000000, 0.0001485300000000 ] - [ 0.0264253500000000, 0.0000066400000000, -0.0016328000000000 ] - [ -0.0001189100000000, -0.0153163600000000, 0.0031867900000000 ] - [ -0.0000954500000000, 0.0153328000000000, -0.0064846600000000 ] - [ -0.0026812400000000, -0.0000064200000000, -0.0016287200000000 ] - [ 0.0041397000000000, 0.0000070400000000, -0.0016386200000000 ] - [ 0.0002910700000000, -0.0022345100000000, -0.0023381200000000 ] - [ 0.0002945700000000, 0.0022182500000000, -0.0009342700000000 ] - [ 0.0000660200000000, -0.0036563500000000, 0.0073640700000000 ] - [ 0.0000090400000000, 0.0036705500000000, -0.0040792100000000 ] - [ -0.0063162900000000, 0.0000156600000000, 0.0016648200000000 ] - [ 0.0011020000000000, -0.0000097100000000, 0.0016429900000000 ] - [ 0.0375772100000000, -0.0239622100000000, -0.0285580800000000 ] - [ 0.0376535900000000, 0.0240338300000000, 0.0319206700000000 ] - [ -0.0039595600000000, 0.0000194200000000, 0.0016114700000000 ] - [ 0.0039119300000000, -0.0000086400000000, 0.0016472000000000 ] - [ 0.0001204500000000, 0.0007786200000000, 0.0009180300000000 ] - [ 0.0001087400000000, -0.0007800500000000, -0.0009144900000000 ] - [ 0.0012555800000000, 0.0000038100000000, 0.0000001900000000 ] - [ -0.0012378700000000, -0.0000034800000000, 0.0000023200000000 ] - [ 0.0188037700000000, 0.0182638300000000, -0.0133536100000000 ] - [ 0.0190044900000000, -0.0184682800000000, 0.0134869800000000 ] - [ 0.0047777200000000, 0.0000065700000000, -0.0000016400000000 ] - [ -0.0129089600000000, -0.0000186900000000, -0.0000229800000000 ] - [ -0.0145087500000000, 0.0000068100000000, 0.0013520400000000 ] - [ 0.0031782900000000, 0.0000009000000000, 0.0012957300000000 ] - [ 0.0001549700000000, -0.0017425900000000, 0.0011612800000000 ] - [ 0.0001631600000000, 0.0017457900000000, 0.0014344400000000 ] - [ -0.0138842200000000, -0.0000094000000000, 0.0012974400000000 ] - [ 0.0057637400000000, 0.0000016700000000, 0.0013105800000000 ] - [ 0.0000817300000000, -0.0032813200000000, 0.0009399400000000 ] - [ 0.0000796500000000, 0.0032826400000000, 0.0016707600000000 ] - [ 0.0211141900000000, -0.0198991000000000, 0.0109283900000000 ] - [ 0.0213437900000000, 0.0201177800000000, -0.0137010400000000 ] - [ -0.0134272500000000, 0.0000341400000000, -0.0012981400000000 ] - [ 0.0018537200000000, -0.0000035500000000, -0.0013056000000000 ] - [ 0.0000672800000000, 0.0000265800000000, -0.0041325000000000 ] - [ 0.0000641700000000, -0.0000251500000000, 0.0015368000000000 ] - [ 0.0001082500000000, 0.0000018300000000, -0.0012964600000000 ] - [ -0.0000996500000000, -0.0000018300000000, -0.0012988100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0040097700000000, 0.0029278300000000, -0.0065745200000000 ] - [ 0.0023684300000000, 0.0013674100000000, -0.0003667500000000 ] - [ 0.0005306900000000, -0.0049364800000000, -0.0065745200000000 ] - [ -0.0002513100000000, -0.0001450900000000, -0.0011781100000000 ] - [ 0.0017830300000000, -0.0042623800000000, -0.0055272900000000 ] - [ -0.0037639800000000, -0.0021731400000000, -0.0039181200000000 ] - [ -0.0027998100000000, 0.0036753400000000, -0.0055272900000000 ] - [ 0.0019079600000000, 0.0011015600000000, -0.0001985600000000 ] - [ -0.0045404600000000, 0.0020086500000000, -0.0065745200000000 ] - [ 0.0045404600000000, 0.0020086500000000, -0.0065745200000000 ] - [ 0.0000000000000000, -0.0027348300000000, -0.0003667500000000 ] - [ 0.0000000000000000, 0.0002901900000000, -0.0011781100000000 ] - [ 0.0045828400000000, 0.0005870400000000, -0.0055272900000000 ] - [ -0.0045828400000000, 0.0005870400000000, -0.0055272900000000 ] - [ 0.0000000000000000, 0.0043462700000000, -0.0039181200000000 ] - [ 0.0000000000000000, -0.0022031300000000, -0.0001985600000000 ] - [ -0.0023684300000000, 0.0013674100000000, -0.0003667500000000 ] - [ 0.0040097700000000, 0.0029278300000000, -0.0065745200000000 ] - [ -0.0005306900000000, -0.0049364800000000, -0.0065745200000000 ] - [ 0.0002513100000000, -0.0001450900000000, -0.0011781100000000 ] - [ 0.0037639800000000, -0.0021731400000000, -0.0039181200000000 ] - [ -0.0017830300000000, -0.0042623800000000, -0.0055272900000000 ] - [ 0.0027998100000000, 0.0036753400000000, -0.0055272900000000 ] - [ -0.0019079600000000, 0.0011015600000000, -0.0001985600000000 ] - [ -0.0355474100000000, 0.0205233100000000, 0.0526810700000000 ] - [ -0.0059635100000000, 0.0006157000000000, 0.0051834600000000 ] - [ -0.0035149600000000, 0.0048567000000000, 0.0051834600000000 ] - [ 0.0000217000000000, -0.0000125300000000, 0.0041322800000000 ] - [ 0.0020230300000000, -0.0011680000000000, -0.0047019100000000 ] - [ 0.0022431500000000, -0.0007338200000000, -0.0024510200000000 ] - [ 0.0017570800000000, -0.0015757100000000, -0.0024510200000000 ] - [ 0.0021063100000000, -0.0012160800000000, -0.0028291900000000 ] - [ 0.0000000000000000, -0.0410466200000000, 0.0526810700000000 ] - [ 0.0000000000000000, 0.0000250500000000, 0.0041322800000000 ] - [ 0.0024485500000000, -0.0054724000000000, 0.0051834600000000 ] - [ -0.0024485500000000, -0.0054724000000000, 0.0051834600000000 ] - [ 0.0000000000000000, 0.0023360000000000, -0.0047019100000000 ] - [ 0.0000000000000000, 0.0024321600000000, -0.0028291900000000 ] - [ -0.0004860700000000, 0.0023095300000000, -0.0024510200000000 ] - [ 0.0004860700000000, 0.0023095300000000, -0.0024510200000000 ] - [ 0.0355474100000000, 0.0205233100000000, 0.0526810700000000 ] - [ 0.0059635100000000, 0.0006157000000000, 0.0051834600000000 ] - [ -0.0000217000000000, -0.0000125300000000, 0.0041322800000000 ] - [ 0.0035149600000000, 0.0048567000000000, 0.0051834600000000 ] - [ -0.0020230300000000, -0.0011680000000000, -0.0047019100000000 ] - [ -0.0022431500000000, -0.0007338200000000, -0.0024510200000000 ] - [ -0.0021063100000000, -0.0012160800000000, -0.0028291900000000 ] - [ -0.0017570800000000, -0.0015757100000000, -0.0024510200000000 ] - [ 0.0000000000000000, 0.0009221200000000, -0.0056647400000000 ] - [ 0.0000000000000000, 0.0008213700000000, -0.0020068400000000 ] - [ -0.0004829400000000, 0.0027454300000000, -0.0040832700000000 ] - [ 0.0004829400000000, 0.0027454300000000, -0.0040832700000000 ] - [ 0.0000000000000000, -0.0010759500000000, 0.0220525200000000 ] - [ 0.0000000000000000, -0.0006623900000000, 0.0027271800000000 ] - [ 0.0022328900000000, -0.0085452700000000, 0.0064887800000000 ] - [ -0.0022328900000000, -0.0085452700000000, 0.0064887800000000 ] - [ 0.0007985800000000, -0.0004610600000000, -0.0056647400000000 ] - [ 0.0026190800000000, -0.0009544700000000, -0.0040832700000000 ] - [ 0.0021361400000000, -0.0017909500000000, -0.0040832700000000 ] - [ 0.0007113300000000, -0.0004106800000000, -0.0020068400000000 ] - [ -0.0009318000000000, 0.0005379800000000, 0.0220525200000000 ] - [ -0.0085168700000000, 0.0023388900000000, 0.0064887800000000 ] - [ -0.0062839800000000, 0.0062063800000000, 0.0064887800000000 ] - [ -0.0005736400000000, 0.0003311900000000, 0.0027271800000000 ] - [ -0.0026190800000000, -0.0009544700000000, -0.0040832700000000 ] - [ -0.0007985800000000, -0.0004610600000000, -0.0056647400000000 ] - [ -0.0021361400000000, -0.0017909500000000, -0.0040832700000000 ] - [ -0.0007113300000000, -0.0004106800000000, -0.0020068400000000 ] - [ 0.0085168700000000, 0.0023388900000000, 0.0064887800000000 ] - [ 0.0009318000000000, 0.0005379800000000, 0.0220525200000000 ] - [ 0.0062839800000000, 0.0062063800000000, 0.0064887800000000 ] - [ 0.0005736400000000, 0.0003311900000000, 0.0027271800000000 ] - [ 0.0126051600000000, 0.0072775900000000, 0.0067121400000000 ] - [ -0.0126051600000000, 0.0072775900000000, 0.0067121400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017712600000000 ] - [ 0.0000000000000000, -0.0145551900000000, 0.0067121400000000 ] - [ -0.0018288400000000, -0.0010558800000000, 0.0038738900000000 ] - [ 0.0018288400000000, -0.0010558800000000, 0.0038738900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043590400000000 ] - [ 0.0000000000000000, 0.0021117600000000, 0.0038738900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2827604500000000 ] - [ 0.0000000000000000, -0.0055970600000000, -0.0184873900000000 ] - [ 0.0048471900000000, 0.0027985300000000, -0.0184873900000000 ] - [ -0.0048471900000000, 0.0027985300000000, -0.0184873900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0110278200000000 ] - [ 0.0000000000000000, 0.0008160700000000, 0.0057710600000000 ] - [ -0.0007067400000000, -0.0004080400000000, 0.0057710600000000 ] - [ 0.0007067400000000, -0.0004080400000000, 0.0057710600000000 ] - [ 0.0057229200000000, -0.0033041300000000, 0.0118508600000000 ] - [ -0.0057229200000000, -0.0033041300000000, 0.0118508600000000 ] - [ 0.0000000000000000, 0.0066082600000000, 0.0118508600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049358200000000 ] - [ -0.0303496700000000, 0.0175223900000000, 0.0179249900000000 ] - [ 0.0303496700000000, 0.0175223900000000, 0.0179249900000000 ] - [ 0.0000000000000000, -0.0350447800000000, 0.0179249900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003565900000000 ] - [ 0.0009136000000000, 0.0005274700000000, 0.0029310000000000 ] - [ -0.0009136000000000, 0.0005274700000000, 0.0029310000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020228500000000 ] - [ 0.0000000000000000, -0.0010549400000000, 0.0029310000000000 ] - [ -0.0100164300000000, -0.0057829900000000, -0.0103464000000000 ] - [ 0.0100164300000000, -0.0057829900000000, -0.0103464000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038061200000000 ] - [ 0.0000000000000000, 0.0115659800000000, -0.0103464000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0442603000000000 ] - [ 0.0000000000000000, 0.0004896600000000, 0.0013622000000000 ] - [ -0.0004240600000000, -0.0002448300000000, 0.0013622000000000 ] - [ 0.0004240600000000, -0.0002448300000000, 0.0013622000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0296268000000000 ] - [ 0.0000000000000000, -0.0017310800000000, 0.0029075300000000 ] - [ 0.0014991600000000, 0.0008655400000000, 0.0029075300000000 ] - [ -0.0014991600000000, 0.0008655400000000, 0.0029075300000000 ] - [ 0.0161729600000000, -0.0093374600000000, -0.0099251100000000 ] - [ -0.0161729600000000, -0.0093374600000000, -0.0099251100000000 ] - [ 0.0000000000000000, 0.0186749200000000, -0.0099251100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034588000000000 ] - [ -0.0003873800000000, 0.0002236500000000, 0.0037157700000000 ] - [ 0.0003873800000000, 0.0002236500000000, 0.0037157700000000 ] - [ 0.0000000000000000, -0.0004473000000000, 0.0037157700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006455700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0060212500000000, -0.0017705800000000, 0.0055589400000000 ] - [ -0.0003495600000000, -0.0002018200000000, -0.0006297500000000 ] - [ 0.0014772600000000, 0.0060998500000000, 0.0055589400000000 ] - [ 0.0022713300000000, 0.0013113600000000, 0.0001854200000000 ] - [ 0.0002688400000000, 0.0053984400000000, 0.0045331600000000 ] - [ 0.0057630800000000, 0.0033273200000000, 0.0029136000000000 ] - [ 0.0048096100000000, -0.0024664000000000, 0.0045331600000000 ] - [ 0.0001135800000000, 0.0000655800000000, -0.0007770000000000 ] - [ 0.0045439900000000, -0.0043292700000000, 0.0055589400000000 ] - [ -0.0045439900000000, -0.0043292700000000, 0.0055589400000000 ] - [ 0.0000000000000000, 0.0004036300000000, -0.0006297500000000 ] - [ 0.0000000000000000, -0.0026227100000000, 0.0001854200000000 ] - [ -0.0045407700000000, -0.0029320400000000, 0.0045331600000000 ] - [ 0.0045407700000000, -0.0029320400000000, 0.0045331600000000 ] - [ 0.0000000000000000, -0.0066546400000000, 0.0029136000000000 ] - [ 0.0000000000000000, -0.0001311500000000, -0.0007770000000000 ] - [ 0.0003495600000000, -0.0002018200000000, -0.0006297500000000 ] - [ -0.0060212500000000, -0.0017705800000000, 0.0055589400000000 ] - [ -0.0014772600000000, 0.0060998500000000, 0.0055589400000000 ] - [ -0.0022713300000000, 0.0013113600000000, 0.0001854200000000 ] - [ -0.0057630800000000, 0.0033273200000000, 0.0029136000000000 ] - [ -0.0002688400000000, 0.0053984400000000, 0.0045331600000000 ] - [ -0.0048096100000000, -0.0024664000000000, 0.0045331600000000 ] - [ -0.0001135800000000, 0.0000655800000000, -0.0007770000000000 ] - [ 0.0395650700000000, -0.0228429100000000, -0.0526536800000000 ] - [ 0.0079475400000000, -0.0017782100000000, -0.0041883400000000 ] - [ 0.0055137400000000, -0.0059936700000000, -0.0041883400000000 ] - [ 0.0019938700000000, -0.0011511600000000, -0.0031321300000000 ] - [ -0.0000064600000000, 0.0000037300000000, 0.0056618600000000 ] - [ -0.0002197400000000, -0.0004288600000000, 0.0034309600000000 ] - [ 0.0002615400000000, 0.0004047300000000, 0.0034309600000000 ] - [ -0.0000836500000000, 0.0000482900000000, 0.0038030400000000 ] - [ 0.0000000000000000, 0.0456858100000000, -0.0526536800000000 ] - [ 0.0000000000000000, 0.0023023300000000, -0.0031321300000000 ] - [ -0.0024338000000000, 0.0077718700000000, -0.0041883400000000 ] - [ 0.0024338000000000, 0.0077718700000000, -0.0041883400000000 ] - [ 0.0000000000000000, -0.0000074600000000, 0.0056618600000000 ] - [ 0.0000000000000000, -0.0000965900000000, 0.0038030400000000 ] - [ 0.0004812700000000, 0.0000241300000000, 0.0034309600000000 ] - [ -0.0004812700000000, 0.0000241300000000, 0.0034309600000000 ] - [ -0.0395650700000000, -0.0228429100000000, -0.0526536800000000 ] - [ -0.0079475400000000, -0.0017782100000000, -0.0041883400000000 ] - [ -0.0019938700000000, -0.0011511600000000, -0.0031321300000000 ] - [ -0.0055137400000000, -0.0059936700000000, -0.0041883400000000 ] - [ 0.0000064600000000, 0.0000037300000000, 0.0056618600000000 ] - [ 0.0002197400000000, -0.0004288600000000, 0.0034309600000000 ] - [ 0.0000836500000000, 0.0000482900000000, 0.0038030400000000 ] - [ -0.0002615400000000, 0.0004047300000000, 0.0034309600000000 ] - [ 0.0000000000000000, -0.0009005300000000, 0.0056503700000000 ] - [ 0.0000000000000000, -0.0008142700000000, 0.0019935600000000 ] - [ 0.0004834600000000, -0.0027409100000000, 0.0040683100000000 ] - [ -0.0004834600000000, -0.0027409100000000, 0.0040683100000000 ] - [ 0.0000000000000000, 0.0001605100000000, -0.0215286200000000 ] - [ 0.0000000000000000, 0.0006543100000000, -0.0027089600000000 ] - [ -0.0022244600000000, 0.0085087600000000, -0.0064517400000000 ] - [ 0.0022244600000000, 0.0085087600000000, -0.0064517400000000 ] - [ -0.0007798800000000, 0.0004502600000000, 0.0056503700000000 ] - [ -0.0026154200000000, 0.0009517700000000, 0.0040683100000000 ] - [ -0.0021319700000000, 0.0017891400000000, 0.0040683100000000 ] - [ -0.0007051800000000, 0.0004071300000000, 0.0019935600000000 ] - [ 0.0001390100000000, -0.0000802600000000, -0.0215286200000000 ] - [ 0.0084810300000000, -0.0023279400000000, -0.0064517400000000 ] - [ 0.0062565800000000, -0.0061808200000000, -0.0064517400000000 ] - [ 0.0005666400000000, -0.0003271500000000, -0.0027089600000000 ] - [ 0.0026154200000000, 0.0009517700000000, 0.0040683100000000 ] - [ 0.0007798800000000, 0.0004502600000000, 0.0056503700000000 ] - [ 0.0021319700000000, 0.0017891400000000, 0.0040683100000000 ] - [ 0.0007051800000000, 0.0004071300000000, 0.0019935600000000 ] - [ -0.0084810300000000, -0.0023279400000000, -0.0064517400000000 ] - [ -0.0001390100000000, -0.0000802600000000, -0.0215286200000000 ] - [ -0.0062565800000000, -0.0061808200000000, -0.0064517400000000 ] - [ -0.0005666400000000, -0.0003271500000000, -0.0027089600000000 ] - [ -0.0125908100000000, -0.0072693100000000, -0.0066756200000000 ] - [ 0.0125908100000000, -0.0072693100000000, -0.0066756200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017786500000000 ] - [ 0.0000000000000000, 0.0145386100000000, -0.0066756200000000 ] - [ 0.0018187100000000, 0.0010500300000000, -0.0038594100000000 ] - [ -0.0018187100000000, 0.0010500300000000, -0.0038594100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043376100000000 ] - [ 0.0000000000000000, -0.0021000700000000, -0.0038594100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2808430000000000 ] - [ 0.0000000000000000, 0.0055785200000000, 0.0151241700000000 ] - [ -0.0048311400000000, -0.0027892600000000, 0.0151241700000000 ] - [ 0.0048311400000000, -0.0027892600000000, 0.0151241700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0142619500000000 ] - [ 0.0000000000000000, -0.0008174400000000, -0.0090418800000000 ] - [ 0.0007079200000000, 0.0004087200000000, -0.0090418800000000 ] - [ -0.0007079200000000, 0.0004087200000000, -0.0090418800000000 ] - [ -0.0057108500000000, 0.0032971600000000, -0.0085142500000000 ] - [ 0.0057108500000000, 0.0032971600000000, -0.0085142500000000 ] - [ 0.0000000000000000, -0.0065943200000000, -0.0085142500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016258700000000 ] - [ 0.0301418700000000, -0.0174024100000000, -0.0145868000000000 ] - [ -0.0301418700000000, -0.0174024100000000, -0.0145868000000000 ] - [ 0.0000000000000000, 0.0348048300000000, -0.0145868000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036292400000000 ] - [ -0.0009142400000000, -0.0005278400000000, -0.0029198700000000 ] - [ 0.0009142400000000, -0.0005278400000000, -0.0029198700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020152500000000 ] - [ 0.0000000000000000, 0.0010556700000000, -0.0029198700000000 ] - [ 0.0099642300000000, 0.0057528500000000, 0.0102513900000000 ] - [ -0.0099642300000000, 0.0057528500000000, 0.0102513900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037762400000000 ] - [ 0.0000000000000000, -0.0115057000000000, 0.0102513900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0421522100000000 ] - [ 0.0000000000000000, -0.0004873800000000, 0.0012591300000000 ] - [ 0.0004220800000000, 0.0002436900000000, 0.0012591300000000 ] - [ -0.0004220800000000, 0.0002436900000000, 0.0012591300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0265366100000000 ] - [ 0.0000000000000000, 0.0017173000000000, -0.0003021000000000 ] - [ -0.0014872300000000, -0.0008586500000000, -0.0003021000000000 ] - [ 0.0014872300000000, -0.0008586500000000, -0.0003021000000000 ] - [ -0.0161215300000000, 0.0093077700000000, 0.0073265700000000 ] - [ 0.0161215300000000, 0.0093077700000000, 0.0073265700000000 ] - [ 0.0000000000000000, -0.0186155400000000, 0.0073265700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008491600000000 ] - [ 0.0003819600000000, -0.0002205200000000, -0.0063066300000000 ] - [ -0.0003819600000000, -0.0002205200000000, -0.0063066300000000 ] - [ 0.0000000000000000, 0.0004410400000000, -0.0063066300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032516400000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0021438400000000, -0.0000482000000000, -0.0007533700000000 ] - [ 0.0003726000000000, 0.0011328400000000, -0.0005790100000000 ] - [ -0.0028648900000000, 0.0005956500000000, -0.0027785000000000 ] - [ 0.0022598900000000, -0.0011480200000000, 0.0014299100000000 ] - [ 0.0014965100000000, 0.0003999100000000, -0.0001973800000000 ] - [ 0.0005114300000000, 0.0007762900000000, -0.0008203600000000 ] - [ 0.0006648900000000, 0.0008402500000000, 0.0001753000000000 ] - [ 0.0012539100000000, 0.0000348600000000, -0.0014506800000000 ] - [ 0.0042625800000000, -0.0011413800000000, -0.0005010800000000 ] - [ -0.0015933500000000, -0.0011663200000000, -0.0004933000000000 ] - [ -0.0008292700000000, 0.0028634100000000, -0.0025236300000000 ] - [ -0.0008333700000000, -0.0051708600000000, 0.0015246400000000 ] - [ 0.0011974400000000, -0.0011604600000000, -0.0004937600000000 ] - [ -0.0008347500000000, -0.0011648100000000, -0.0004929200000000 ] - [ 0.0000068600000000, -0.0006504200000000, -0.0001294500000000 ] - [ 0.0000043900000000, -0.0016620800000000, -0.0008646800000000 ] - [ 0.0001283100000000, 0.0012131000000000, -0.0002400400000000 ] - [ -0.0016348600000000, 0.0000211600000000, -0.0004153100000000 ] - [ 0.0003739500000000, 0.0022519200000000, -0.0023597100000000 ] - [ -0.0048814100000000, 0.0005763200000000, 0.0017833500000000 ] - [ -0.0005129800000000, 0.0007603900000000, -0.0007970300000000 ] - [ -0.0015023500000000, 0.0003840300000000, -0.0001721300000000 ] - [ -0.0007531900000000, 0.0011279200000000, 0.0004578900000000 ] - [ -0.0013449400000000, 0.0003184000000000, -0.0011678900000000 ] - [ 0.0006648900000000, -0.0008402500000000, -0.0001753000000000 ] - [ 0.0012539100000000, -0.0000348600000000, 0.0014506800000000 ] - [ 0.0005114300000000, -0.0007762900000000, 0.0008203600000000 ] - [ 0.0014965100000000, -0.0003999100000000, 0.0001973800000000 ] - [ -0.0028648900000000, -0.0005956500000000, 0.0027785000000000 ] - [ 0.0022598900000000, 0.0011480200000000, -0.0014299100000000 ] - [ 0.0003726000000000, -0.0011328400000000, 0.0005790100000000 ] - [ 0.0021438400000000, 0.0000482000000000, 0.0007533700000000 ] - [ 0.0000068600000000, 0.0006504200000000, 0.0001294500000000 ] - [ 0.0000043900000000, 0.0016620800000000, 0.0008646800000000 ] - [ -0.0008347500000000, 0.0011648100000000, 0.0004929200000000 ] - [ 0.0011974400000000, 0.0011604600000000, 0.0004937600000000 ] - [ -0.0008292700000000, -0.0028634100000000, 0.0025236300000000 ] - [ -0.0008333700000000, 0.0051708600000000, -0.0015246400000000 ] - [ -0.0015933500000000, 0.0011663200000000, 0.0004933000000000 ] - [ 0.0042625800000000, 0.0011413800000000, 0.0005010800000000 ] - [ -0.0007531900000000, -0.0011279200000000, -0.0004578900000000 ] - [ -0.0013449400000000, -0.0003184000000000, 0.0011678900000000 ] - [ -0.0015023500000000, -0.0003840300000000, 0.0001721300000000 ] - [ -0.0005129800000000, -0.0007603900000000, 0.0007970300000000 ] - [ 0.0003739500000000, -0.0022519200000000, 0.0023597100000000 ] - [ -0.0048814100000000, -0.0005763200000000, -0.0017833500000000 ] - [ -0.0016348600000000, -0.0000211600000000, 0.0004153100000000 ] - [ 0.0001283100000000, -0.0012131000000000, 0.0002400400000000 ] - [ -0.0024556700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0028801500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006467800000000, 0.0000083400000000, -0.0000054400000000 ] - [ 0.0006467800000000, -0.0000083400000000, 0.0000054400000000 ] - [ -0.0000034000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000061400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000098400000000, 0.0000001900000000, 0.0000017600000000 ] - [ 0.0000098400000000, -0.0000001900000000, -0.0000017600000000 ] - [ 0.0051530500000000, -0.0044430900000000, -0.0024751700000000 ] - [ -0.0038887100000000, 0.0026136500000000, 0.0018518500000000 ] - [ -0.0038939500000000, 0.0026256400000000, 0.0018525600000000 ] - [ 0.0050443900000000, -0.0045271400000000, -0.0024502400000000 ] - [ 0.0005403700000000, -0.0003137300000000, -0.0002956200000000 ] - [ -0.0005565300000000, 0.0003258200000000, 0.0002101600000000 ] - [ -0.0005566100000000, 0.0003272500000000, 0.0002125200000000 ] - [ 0.0005381700000000, -0.0003138900000000, -0.0002961100000000 ] - [ 0.0050443900000000, 0.0045271400000000, 0.0024502400000000 ] - [ -0.0038939500000000, -0.0026256400000000, -0.0018525600000000 ] - [ 0.0051530500000000, 0.0044430900000000, 0.0024751700000000 ] - [ -0.0038887100000000, -0.0026136500000000, -0.0018518500000000 ] - [ 0.0005381700000000, 0.0003138900000000, 0.0002961100000000 ] - [ -0.0005566100000000, -0.0003272500000000, -0.0002125200000000 ] - [ 0.0005403700000000, 0.0003137300000000, 0.0002956200000000 ] - [ -0.0005565300000000, -0.0003258200000000, -0.0002101600000000 ] - [ -0.0046713000000000, 0.0000061800000000, -0.0000243300000000 ] - [ 0.0021628700000000, 0.0000010200000000, 0.0000015200000000 ] - [ 0.0000244100000000, -0.0012376500000000, 0.0006194900000000 ] - [ 0.0000199600000000, 0.0012338200000000, -0.0006224400000000 ] - [ -0.0046713000000000, -0.0000061800000000, 0.0000243300000000 ] - [ 0.0021628700000000, -0.0000010200000000, -0.0000015200000000 ] - [ 0.0000199600000000, -0.0012338200000000, 0.0006224400000000 ] - [ 0.0000244100000000, 0.0012376500000000, -0.0006194900000000 ] - [ 0.0001086400000000, 0.0007791200000000, -0.0007319800000000 ] - [ 0.0001046900000000, -0.0007790900000000, -0.0025612000000000 ] - [ 0.0012593000000000, -0.0000017900000000, -0.0016449800000000 ] - [ -0.0012281100000000, -0.0000013100000000, -0.0016472700000000 ] - [ 0.0189640100000000, 0.0184743800000000, -0.0117165600000000 ] - [ 0.0188382300000000, -0.0182543500000000, 0.0082702500000000 ] - [ 0.0047815300000000, -0.0000153500000000, -0.0016462700000000 ] - [ -0.0128994000000000, 0.0000596600000000, -0.0016462300000000 ] - [ -0.0128994000000000, -0.0000596600000000, 0.0016462300000000 ] - [ 0.0047815300000000, 0.0000153500000000, 0.0016462700000000 ] - [ 0.0189640100000000, -0.0184743800000000, 0.0117165600000000 ] - [ 0.0188382300000000, 0.0182543500000000, -0.0082702500000000 ] - [ -0.0012281100000000, 0.0000013100000000, 0.0016472700000000 ] - [ 0.0012593000000000, 0.0000017900000000, 0.0016449800000000 ] - [ 0.0001086400000000, -0.0007791200000000, 0.0007319800000000 ] - [ 0.0001046900000000, 0.0007790900000000, 0.0025612000000000 ] - [ -0.0697854300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0064868700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007263900000000, -0.0033252200000000, -0.0007551500000000 ] - [ 0.0007263900000000, 0.0033252200000000, 0.0007551500000000 ] - [ -0.0006880000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006591400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000024500000000, -0.0003814700000000, 0.0000012400000000 ] - [ -0.0000024500000000, 0.0003814700000000, -0.0000012400000000 ] - [ 0.0036492500000000, 0.0044098600000000, 0.0065994600000000 ] - [ 0.0036369400000000, -0.0043745400000000, -0.0039696900000000 ] - [ 0.0020865800000000, -0.0000016600000000, 0.0012919600000000 ] - [ -0.0039637900000000, 0.0000143000000000, 0.0012809400000000 ] - [ 0.0003182500000000, 0.0004456500000000, -0.0006195400000000 ] - [ 0.0003176000000000, -0.0004460100000000, 0.0032067000000000 ] - [ 0.0004277100000000, 0.0000016100000000, 0.0012921100000000 ] - [ -0.0004530100000000, 0.0000015000000000, 0.0012981600000000 ] - [ -0.0004530100000000, -0.0000015000000000, -0.0012981600000000 ] - [ 0.0004277100000000, -0.0000016100000000, -0.0012921100000000 ] - [ 0.0003182500000000, -0.0004456500000000, 0.0006195400000000 ] - [ 0.0003176000000000, 0.0004460100000000, -0.0032067000000000 ] - [ -0.0039637900000000, -0.0000143000000000, -0.0012809400000000 ] - [ 0.0020865800000000, 0.0000016600000000, -0.0012919600000000 ] - [ 0.0036492500000000, -0.0044098600000000, -0.0065994600000000 ] - [ 0.0036369400000000, 0.0043745400000000, 0.0039696900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000952700000000, -0.0007202300000000, -0.0000091100000000 ] - [ 0.0018421900000000, 0.0010635900000000, 0.0004282400000000 ] - [ -0.0006713700000000, 0.0002776100000000, -0.0000091100000000 ] - [ 0.0077239000000000, 0.0044594000000000, 0.0044966400000000 ] - [ 0.0008527900000000, 0.0007694800000000, -0.0012333500000000 ] - [ 0.0007181700000000, 0.0004146300000000, -0.0012152300000000 ] - [ 0.0010927900000000, 0.0003538000000000, -0.0012333500000000 ] - [ -0.0001737600000000, -0.0001003200000000, -0.0027372400000000 ] - [ 0.0000000000000000, -0.0089188000000000, 0.0044966400000000 ] - [ 0.0000000000000000, -0.0021271700000000, 0.0004282400000000 ] - [ -0.0005761000000000, 0.0004426200000000, -0.0000091100000000 ] - [ 0.0005761000000000, 0.0004426200000000, -0.0000091100000000 ] - [ 0.0000000000000000, 0.0002006500000000, -0.0027372400000000 ] - [ 0.0000000000000000, -0.0008292700000000, -0.0012152300000000 ] - [ 0.0002399900000000, -0.0011232800000000, -0.0012333500000000 ] - [ -0.0002399900000000, -0.0011232800000000, -0.0012333500000000 ] - [ 0.0000952700000000, -0.0007202300000000, -0.0000091100000000 ] - [ -0.0018421900000000, 0.0010635900000000, 0.0004282400000000 ] - [ -0.0077239000000000, 0.0044594000000000, 0.0044966400000000 ] - [ 0.0006713700000000, 0.0002776100000000, -0.0000091100000000 ] - [ -0.0008527900000000, 0.0007694800000000, -0.0012333500000000 ] - [ -0.0007181700000000, 0.0004146300000000, -0.0012152300000000 ] - [ 0.0001737600000000, -0.0001003200000000, -0.0027372400000000 ] - [ -0.0010927900000000, 0.0003538000000000, -0.0012333500000000 ] - [ 0.0009060600000000, -0.0007971600000000, -0.0002330100000000 ] - [ 0.0021821900000000, -0.0012598900000000, -0.0017556900000000 ] - [ 0.0012899100000000, -0.0007447300000000, -0.0002185200000000 ] - [ 0.0011433900000000, -0.0003860900000000, -0.0002330100000000 ] - [ 0.0026757600000000, -0.0008861800000000, 0.0009784600000000 ] - [ -0.0058458500000000, 0.0033751000000000, 0.0052124000000000 ] - [ 0.0001582400000000, -0.0000913600000000, 0.0014216700000000 ] - [ 0.0021053300000000, -0.0018741900000000, 0.0009784600000000 ] - [ -0.0002373300000000, 0.0011832500000000, -0.0002330100000000 ] - [ 0.0002373300000000, 0.0011832500000000, -0.0002330100000000 ] - [ 0.0000000000000000, 0.0014894600000000, -0.0002185200000000 ] - [ 0.0000000000000000, 0.0025197800000000, -0.0017556900000000 ] - [ 0.0005704300000000, 0.0027603700000000, 0.0009784600000000 ] - [ -0.0005704300000000, 0.0027603700000000, 0.0009784600000000 ] - [ 0.0000000000000000, 0.0001827200000000, 0.0014216700000000 ] - [ 0.0000000000000000, -0.0067502000000000, 0.0052124000000000 ] - [ -0.0021821900000000, -0.0012598900000000, -0.0017556900000000 ] - [ -0.0009060600000000, -0.0007971600000000, -0.0002330100000000 ] - [ -0.0012899100000000, -0.0007447300000000, -0.0002185200000000 ] - [ -0.0011433900000000, -0.0003860900000000, -0.0002330100000000 ] - [ 0.0058458500000000, 0.0033751000000000, 0.0052124000000000 ] - [ -0.0026757600000000, -0.0008861800000000, 0.0009784600000000 ] - [ -0.0001582400000000, -0.0000913600000000, 0.0014216700000000 ] - [ -0.0021053300000000, -0.0018741900000000, 0.0009784600000000 ] - [ 0.0000052600000000, -0.0037036100000000, 0.0070676000000000 ] - [ -0.0000052600000000, -0.0037036100000000, 0.0070676000000000 ] - [ 0.0000000000000000, -0.0017475600000000, 0.0025221400000000 ] - [ 0.0000000000000000, -0.0017507200000000, 0.0025204800000000 ] - [ 0.0000015100000000, 0.0005913800000000, -0.0013392800000000 ] - [ -0.0000015100000000, 0.0005913800000000, -0.0013392800000000 ] - [ 0.0000000000000000, 0.0005774800000000, -0.0011446400000000 ] - [ 0.0000000000000000, 0.0005817900000000, -0.0011527700000000 ] - [ -0.0032047900000000, 0.0018563600000000, 0.0070676000000000 ] - [ -0.0015161600000000, 0.0008753600000000, 0.0025204800000000 ] - [ -0.0015134300000000, 0.0008737800000000, 0.0025221400000000 ] - [ -0.0032100500000000, 0.0018472500000000, 0.0070676000000000 ] - [ 0.0005129100000000, -0.0002943800000000, -0.0013392800000000 ] - [ 0.0005038500000000, -0.0002909000000000, -0.0011527700000000 ] - [ 0.0005001100000000, -0.0002887400000000, -0.0011446400000000 ] - [ 0.0005113900000000, -0.0002970000000000, -0.0013392800000000 ] - [ 0.0032047900000000, 0.0018563600000000, 0.0070676000000000 ] - [ 0.0015161600000000, 0.0008753600000000, 0.0025204800000000 ] - [ 0.0032100500000000, 0.0018472500000000, 0.0070676000000000 ] - [ 0.0015134300000000, 0.0008737800000000, 0.0025221400000000 ] - [ -0.0005129100000000, -0.0002943800000000, -0.0013392800000000 ] - [ -0.0005038500000000, -0.0002909000000000, -0.0011527700000000 ] - [ -0.0005113900000000, -0.0002970000000000, -0.0013392800000000 ] - [ -0.0005001100000000, -0.0002887400000000, -0.0011446400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0131666900000000 ] - [ 0.0000000000000000, 0.0004341100000000, 0.0005560700000000 ] - [ -0.0003759500000000, -0.0002170600000000, 0.0005560700000000 ] - [ 0.0003759500000000, -0.0002170600000000, 0.0005560700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0129653200000000 ] - [ 0.0000000000000000, 0.0004351400000000, 0.0005608400000000 ] - [ -0.0003768500000000, -0.0002175700000000, 0.0005608400000000 ] - [ 0.0003768500000000, -0.0002175700000000, 0.0005608400000000 ] - [ 0.0009343900000000, 0.0005394700000000, 0.0012885600000000 ] - [ -0.0009343900000000, 0.0005394700000000, 0.0012885600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003594900000000 ] - [ 0.0000000000000000, -0.0010789400000000, 0.0012885600000000 ] - [ -0.0134145500000000, -0.0077448900000000, -0.0118931500000000 ] - [ 0.0134145500000000, -0.0077448900000000, -0.0118931500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054358400000000 ] - [ 0.0000000000000000, 0.0154897900000000, -0.0118931500000000 ] - [ 0.0000000000000000, 0.0154945500000000, -0.0087150600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021551600000000 ] - [ 0.0134186800000000, -0.0077472800000000, -0.0087150600000000 ] - [ -0.0134186800000000, -0.0077472800000000, -0.0087150600000000 ] - [ 0.0000000000000000, -0.0010543100000000, 0.0045792200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036449300000000 ] - [ -0.0009130600000000, 0.0005271600000000, 0.0045792200000000 ] - [ 0.0009130600000000, 0.0005271600000000, 0.0045792200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0571337700000000 ] - [ 0.0000000000000000, 0.0008731200000000, -0.0015248300000000 ] - [ -0.0007561400000000, -0.0004365600000000, -0.0015248300000000 ] - [ 0.0007561400000000, -0.0004365600000000, -0.0015248300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013548300000000 ] - [ 0.0000000000000000, 0.0000025400000000, 0.0007160000000000 ] - [ -0.0000022000000000, -0.0000012700000000, 0.0007160000000000 ] - [ 0.0000022000000000, -0.0000012700000000, 0.0007160000000000 ] - [ 0.0051723400000000, 0.0029862500000000, 0.0025627900000000 ] - [ -0.0051723400000000, 0.0029862500000000, 0.0025627900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013384400000000 ] - [ 0.0000000000000000, -0.0059725000000000, 0.0025627900000000 ] - [ -0.0007163200000000, -0.0004135700000000, 0.0032716700000000 ] - [ 0.0007163200000000, -0.0004135700000000, 0.0032716700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016165100000000 ] - [ 0.0000000000000000, 0.0008271300000000, 0.0032716700000000 ] - [ 0.0000000000000000, 0.0008345800000000, 0.0006521700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010021700000000 ] - [ 0.0007227700000000, -0.0004172900000000, 0.0006521700000000 ] - [ -0.0007227700000000, -0.0004172900000000, 0.0006521700000000 ] - [ 0.0000000000000000, -0.0059384900000000, -0.0000422000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012757200000000 ] - [ -0.0051428800000000, 0.0029692500000000, -0.0000422000000000 ] - [ 0.0051428800000000, 0.0029692500000000, -0.0000422000000000 ]- atom: 105 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0027269600000000, 0.0039916700000000, -0.0008121700000000 ] - [ -0.0035248400000000, -0.0022625600000000, -0.0015543300000000 ] - [ 0.0075118600000000, 0.0050862200000000, 0.0024654600000000 ] - [ -0.0007739700000000, -0.0009787000000000, -0.0008598900000000 ] - [ 0.0011850000000000, 0.0006481800000000, -0.0004451400000000 ] - [ 0.0008589900000000, 0.0005544300000000, -0.0003985100000000 ] - [ 0.0010741700000000, 0.0006535100000000, -0.0004189800000000 ] - [ 0.0009422300000000, 0.0004747000000000, -0.0004748400000000 ] - [ -0.0029618500000000, 0.0034664600000000, -0.0037486500000000 ] - [ -0.0025408300000000, -0.0058025400000000, 0.0027661900000000 ] - [ 0.0003845800000000, -0.0011700600000000, -0.0004919000000000 ] - [ 0.0009259600000000, -0.0011602700000000, -0.0004962300000000 ] - [ 0.0000035700000000, -0.0012589000000000, -0.0005164100000000 ] - [ 0.0000065000000000, -0.0010752500000000, -0.0004601100000000 ] - [ -0.0001050000000000, -0.0011643100000000, -0.0004935100000000 ] - [ 0.0001186500000000, -0.0011622500000000, -0.0004930100000000 ] - [ -0.0055357100000000, 0.0034139200000000, 0.0005707500000000 ] - [ 0.0008457400000000, -0.0027802500000000, -0.0002172200000000 ] - [ 0.0054121500000000, -0.0040307000000000, -0.0034566600000000 ] - [ -0.0027985100000000, 0.0021539100000000, -0.0001219300000000 ] - [ -0.0011630600000000, 0.0006107000000000, -0.0005858000000000 ] - [ -0.0008303900000000, 0.0005187100000000, -0.0005384900000000 ] - [ -0.0009375200000000, 0.0005077100000000, -0.0005715400000000 ] - [ -0.0010702000000000, 0.0006864500000000, -0.0005151900000000 ] - [ 0.0074964300000000, -0.0020680600000000, -0.0046874100000000 ] - [ -0.0010858700000000, -0.0006525800000000, 0.0019761800000000 ] - [ 0.0010357800000000, 0.0003326200000000, 0.0013829200000000 ] - [ 0.0008839700000000, -0.0013208900000000, -0.0000182900000000 ] - [ 0.0025304600000000, -0.0004222300000000, 0.0007871000000000 ] - [ 0.0000227200000000, -0.0004787300000000, 0.0003203600000000 ] - [ 0.0014334500000000, -0.0003517500000000, 0.0002323000000000 ] - [ 0.0005915200000000, -0.0008836300000000, 0.0007682200000000 ] - [ 0.0039007900000000, 0.0011522200000000, 0.0005087400000000 ] - [ -0.0014010200000000, 0.0011635500000000, 0.0004893000000000 ] - [ -0.0003006500000000, 0.0025121200000000, -0.0001089800000000 ] - [ -0.0003067600000000, -0.0001888000000000, 0.0010953000000000 ] - [ 0.0017933000000000, 0.0011694100000000, 0.0004933100000000 ] - [ -0.0009374700000000, 0.0011596900000000, 0.0004952500000000 ] - [ 0.0000095200000000, 0.0023266600000000, 0.0004013100000000 ] - [ 0.0000059200000000, 0.0000065600000000, 0.0005846000000000 ] - [ 0.0053998500000000, 0.0008725700000000, 0.0057664800000000 ] - [ -0.0031029000000000, -0.0005065900000000, -0.0010016400000000 ] - [ -0.0011297500000000, 0.0001534700000000, 0.0010054000000000 ] - [ -0.0009768200000000, -0.0014943400000000, -0.0003978700000000 ] - [ 0.0005166200000000, -0.0007345400000000, 0.0002035200000000 ] - [ -0.0019872400000000, -0.0006786300000000, 0.0006719400000000 ] - [ -0.0014178300000000, -0.0002799400000000, 0.0002230000000000 ] - [ -0.0005745800000000, -0.0008058200000000, 0.0007651600000000 ] - [ 0.0038592500000000, -0.0000047200000000, -0.0000032500000000 ] - [ -0.0011410000000000, 0.0000022500000000, -0.0000005500000000 ] - [ -0.0006161200000000, 0.0042222800000000, -0.0033683600000000 ] - [ -0.0006150700000000, -0.0042378000000000, 0.0033802100000000 ] - [ 0.0010378200000000, -0.0000052400000000, 0.0000060800000000 ] - [ -0.0003216400000000, 0.0000017000000000, -0.0000041000000000 ] - [ -0.0000024200000000, 0.0003818600000000, 0.0003730500000000 ] - [ -0.0000004000000000, -0.0003784100000000, -0.0003781300000000 ] - [ 0.0055754900000000, -0.0009967500000000, -0.0058495100000000 ] - [ -0.0045444500000000, 0.0009834800000000, 0.0037084400000000 ] - [ 0.0002338300000000, 0.0007882400000000, 0.0003289900000000 ] - [ 0.0000903100000000, -0.0007106000000000, -0.0000730700000000 ] - [ 0.0009442400000000, 0.0000541200000000, 0.0003230700000000 ] - [ -0.0006434900000000, 0.0001895100000000, -0.0001691900000000 ] - [ -0.0001603400000000, 0.0002718400000000, 0.0002096900000000 ] - [ 0.0001407100000000, -0.0002667200000000, -0.0001773100000000 ] - [ -0.0045404100000000, -0.0009880700000000, -0.0037019900000000 ] - [ 0.0056808400000000, 0.0010443600000000, 0.0057896600000000 ] - [ 0.0002266400000000, -0.0007954100000000, -0.0003323700000000 ] - [ 0.0000956800000000, 0.0007130000000000, 0.0000789300000000 ] - [ -0.0006534100000000, -0.0001933500000000, 0.0001591100000000 ] - [ 0.0009555500000000, -0.0000488800000000, -0.0003130000000000 ] - [ -0.0001634800000000, -0.0002742700000000, -0.0002115200000000 ] - [ 0.0001432800000000, 0.0002672200000000, 0.0001773900000000 ] - [ 0.0072922700000000, 0.0069832700000000, -0.0048870400000000 ] - [ 0.0073639700000000, -0.0070772200000000, 0.0049541300000000 ] - [ 0.0023129800000000, 0.0000046700000000, 0.0000016100000000 ] - [ -0.0048492100000000, -0.0000238700000000, -0.0000012400000000 ] - [ 0.0000170100000000, 0.0002107900000000, 0.0000517900000000 ] - [ 0.0000076900000000, -0.0002119800000000, -0.0000552400000000 ] - [ 0.0003576200000000, 0.0000030200000000, -0.0000027200000000 ] - [ -0.0003546100000000, -0.0000007200000000, 0.0000007200000000 ] - [ -0.0144878600000000, 0.0000086700000000, -0.0017117700000000 ] - [ 0.0031597100000000, -0.0000063400000000, -0.0016342100000000 ] - [ 0.0001615100000000, -0.0017353700000000, -0.0020687100000000 ] - [ 0.0001633800000000, 0.0017456200000000, -0.0012175100000000 ] - [ -0.0138904500000000, -0.0000201500000000, -0.0015983400000000 ] - [ 0.0057684200000000, 0.0000023100000000, -0.0016541300000000 ] - [ 0.0000853000000000, -0.0032937600000000, -0.0001437900000000 ] - [ 0.0000867900000000, 0.0032743900000000, -0.0031423400000000 ] - [ 0.0211416000000000, -0.0198601900000000, 0.0176952400000000 ] - [ 0.0213187600000000, 0.0201470400000000, -0.0145973200000000 ] - [ -0.0134230900000000, 0.0000617300000000, 0.0016560900000000 ] - [ 0.0018583100000000, -0.0000138800000000, 0.0016418800000000 ] - [ 0.0000731400000000, 0.0000274900000000, 0.0012654400000000 ] - [ 0.0000576800000000, -0.0000261300000000, 0.0020229400000000 ] - [ 0.0000976800000000, 0.0000123800000000, 0.0016417500000000 ] - [ -0.0001013300000000, -0.0000012900000000, 0.0016415100000000 ] - [ 0.0036415300000000, 0.0043755800000000, 0.0051353400000000 ] - [ 0.0036466100000000, -0.0044103600000000, -0.0051807200000000 ] - [ 0.0020875500000000, 0.0000046800000000, -0.0000004300000000 ] - [ -0.0039671400000000, -0.0000136900000000, 0.0000062900000000 ] - [ 0.0003243300000000, 0.0004447300000000, -0.0007180500000000 ] - [ 0.0003145300000000, -0.0004451000000000, 0.0007161800000000 ] - [ 0.0004269000000000, 0.0000024000000000, 0.0000009100000000 ] - [ -0.0004550600000000, -0.0000023300000000, -0.0000013800000000 ] - [ -0.0614463700000000, -0.0001407500000000, 0.0014057000000000 ] - [ 0.0058350500000000, 0.0000007400000000, 0.0013050100000000 ] - [ 0.0006373000000000, -0.0029949800000000, 0.0010660400000000 ] - [ 0.0006477200000000, 0.0030026600000000, 0.0015391600000000 ] - [ -0.0003025400000000, -0.0000022100000000, 0.0013012100000000 ] - [ 0.0002733700000000, 0.0000016900000000, 0.0013040900000000 ] - [ 0.0000017000000000, -0.0001574900000000, 0.0013653600000000 ] - [ 0.0000023700000000, 0.0001585400000000, 0.0012382700000000 ] - [ 0.0036345000000000, -0.0031584100000000, -0.0073469600000000 ] - [ 0.0036445500000000, 0.0031861100000000, 0.0047917700000000 ] - [ -0.0018568800000000, 0.0000147600000000, -0.0013119500000000 ] - [ 0.0002216500000000, 0.0000004000000000, -0.0013005500000000 ] - [ 0.0003650600000000, -0.0001767400000000, 0.0002351200000000 ] - [ 0.0003607100000000, 0.0001758400000000, -0.0028430100000000 ] - [ 0.0000556600000000, 0.0000031700000000, -0.0013009100000000 ] - [ -0.0000456900000000, -0.0000025000000000, -0.0013055500000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022918700000000, 0.0015458600000000, 0.0052879300000000 ] - [ 0.0024485800000000, 0.0014136900000000, 0.0017740400000000 ] - [ 0.0024846900000000, 0.0012118900000000, 0.0052879300000000 ] - [ 0.0011321500000000, 0.0006536500000000, 0.0008532600000000 ] - [ 0.0005609400000000, 0.0001300400000000, -0.0026587600000000 ] - [ 0.0001823600000000, 0.0001052900000000, -0.0021994600000000 ] - [ 0.0003930900000000, 0.0004207700000000, -0.0026587600000000 ] - [ 0.0009241000000000, 0.0005335300000000, -0.0017175900000000 ] - [ -0.0001928200000000, -0.0027577500000000, 0.0052879300000000 ] - [ 0.0001928200000000, -0.0027577500000000, 0.0052879300000000 ] - [ 0.0000000000000000, -0.0028273800000000, 0.0017740400000000 ] - [ 0.0000000000000000, -0.0013072900000000, 0.0008532600000000 ] - [ 0.0001678500000000, -0.0005508100000000, -0.0026587600000000 ] - [ -0.0001678500000000, -0.0005508100000000, -0.0026587600000000 ] - [ 0.0000000000000000, -0.0002105700000000, -0.0021994600000000 ] - [ 0.0000000000000000, -0.0010670600000000, -0.0017175900000000 ] - [ -0.0024485800000000, 0.0014136900000000, 0.0017740400000000 ] - [ -0.0022918700000000, 0.0015458600000000, 0.0052879300000000 ] - [ -0.0024846900000000, 0.0012118900000000, 0.0052879300000000 ] - [ -0.0011321500000000, 0.0006536500000000, 0.0008532600000000 ] - [ -0.0001823600000000, 0.0001052900000000, -0.0021994600000000 ] - [ -0.0005609400000000, 0.0001300400000000, -0.0026587600000000 ] - [ -0.0003930900000000, 0.0004207700000000, -0.0026587600000000 ] - [ -0.0009241000000000, 0.0005335300000000, -0.0017175900000000 ] - [ -0.0008787400000000, 0.0005073400000000, -0.0016791900000000 ] - [ 0.0022957600000000, -0.0005139500000000, 0.0012432300000000 ] - [ 0.0015929700000000, -0.0017312100000000, 0.0012432300000000 ] - [ 0.0007947800000000, -0.0004588700000000, 0.0013759100000000 ] - [ 0.0032406800000000, -0.0018710100000000, -0.0034394300000000 ] - [ 0.0007066000000000, -0.0007423500000000, -0.0005661700000000 ] - [ 0.0009962000000000, -0.0002407600000000, -0.0005661700000000 ] - [ 0.0012624200000000, -0.0007288600000000, -0.0004410500000000 ] - [ 0.0000000000000000, -0.0010146800000000, -0.0016791900000000 ] - [ 0.0000000000000000, 0.0009177300000000, 0.0013759100000000 ] - [ -0.0007027800000000, 0.0022451600000000, 0.0012432300000000 ] - [ 0.0007027800000000, 0.0022451600000000, 0.0012432300000000 ] - [ 0.0000000000000000, 0.0037420100000000, -0.0034394300000000 ] - [ 0.0000000000000000, 0.0014577100000000, -0.0004410500000000 ] - [ 0.0002896000000000, 0.0009831100000000, -0.0005661700000000 ] - [ -0.0002896000000000, 0.0009831100000000, -0.0005661700000000 ] - [ 0.0008787400000000, 0.0005073400000000, -0.0016791900000000 ] - [ -0.0022957600000000, -0.0005139500000000, 0.0012432300000000 ] - [ -0.0007947800000000, -0.0004588700000000, 0.0013759100000000 ] - [ -0.0015929700000000, -0.0017312100000000, 0.0012432300000000 ] - [ -0.0032406800000000, -0.0018710100000000, -0.0034394300000000 ] - [ -0.0007066000000000, -0.0007423500000000, -0.0005661700000000 ] - [ -0.0012624200000000, -0.0007288600000000, -0.0004410500000000 ] - [ -0.0009962000000000, -0.0002407600000000, -0.0005661700000000 ] - [ 0.0000000000000000, -0.0051638600000000, 0.0013485800000000 ] - [ 0.0000000000000000, -0.0003221400000000, 0.0003285600000000 ] - [ -0.0006858700000000, 0.0011743400000000, 0.0002657700000000 ] - [ 0.0006858700000000, 0.0011743400000000, 0.0002657700000000 ] - [ 0.0000000000000000, 0.0048427500000000, -0.0057816500000000 ] - [ 0.0000000000000000, 0.0003923800000000, -0.0005070200000000 ] - [ 0.0003455100000000, -0.0002897100000000, -0.0006521000000000 ] - [ -0.0003455100000000, -0.0002897100000000, -0.0006521000000000 ] - [ -0.0044720300000000, 0.0025819300000000, 0.0013485800000000 ] - [ 0.0013599400000000, 0.0000068100000000, 0.0002657700000000 ] - [ 0.0006740700000000, -0.0011811500000000, 0.0002657700000000 ] - [ -0.0002789800000000, 0.0001610700000000, 0.0003285600000000 ] - [ 0.0041939400000000, -0.0024213700000000, -0.0057816500000000 ] - [ -0.0004236500000000, -0.0001543700000000, -0.0006521000000000 ] - [ -0.0000781400000000, 0.0004440800000000, -0.0006521000000000 ] - [ 0.0003398100000000, -0.0001961900000000, -0.0005070200000000 ] - [ -0.0013599400000000, 0.0000068100000000, 0.0002657700000000 ] - [ 0.0044720300000000, 0.0025819300000000, 0.0013485800000000 ] - [ -0.0006740700000000, -0.0011811500000000, 0.0002657700000000 ] - [ 0.0002789800000000, 0.0001610700000000, 0.0003285600000000 ] - [ 0.0004236500000000, -0.0001543700000000, -0.0006521000000000 ] - [ -0.0041939400000000, -0.0024213700000000, -0.0057816500000000 ] - [ 0.0000781400000000, 0.0004440800000000, -0.0006521000000000 ] - [ -0.0003398100000000, -0.0001961900000000, -0.0005070200000000 ] - [ -0.0051078300000000, -0.0029490000000000, -0.0038701600000000 ] - [ 0.0051078300000000, -0.0029490000000000, -0.0038701600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021231900000000 ] - [ 0.0000000000000000, 0.0058980100000000, -0.0038701600000000 ] - [ 0.0006487200000000, 0.0003745400000000, 0.0023042900000000 ] - [ -0.0006487200000000, 0.0003745400000000, 0.0023042900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016230300000000 ] - [ 0.0000000000000000, -0.0007490800000000, 0.0023042900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0418880200000000 ] - [ 0.0000000000000000, 0.0001553100000000, -0.0015983600000000 ] - [ -0.0001345000000000, -0.0000776600000000, -0.0015983600000000 ] - [ 0.0001345000000000, -0.0000776600000000, -0.0015983600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0262540400000000 ] - [ 0.0000000000000000, 0.0004266900000000, -0.0000385800000000 ] - [ -0.0003695200000000, -0.0002133400000000, -0.0000385800000000 ] - [ 0.0003695200000000, -0.0002133400000000, -0.0000385800000000 ] - [ 0.0123379600000000, -0.0071233300000000, -0.0069183500000000 ] - [ -0.0123379600000000, -0.0071233300000000, -0.0069183500000000 ] - [ 0.0000000000000000, 0.0142466500000000, -0.0069183500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005097400000000 ] - [ -0.0028421900000000, 0.0016409400000000, 0.0066663800000000 ] - [ 0.0028421900000000, 0.0016409400000000, 0.0066663800000000 ] - [ 0.0000000000000000, -0.0032818800000000, 0.0066663800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035997600000000 ] - [ 0.0052718100000000, 0.0030436800000000, 0.0012675600000000 ] - [ -0.0052718100000000, 0.0030436800000000, 0.0012675600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000276200000000 ] - [ 0.0000000000000000, -0.0060873700000000, 0.0012675600000000 ] - [ -0.0019188600000000, -0.0011078600000000, 0.0019665500000000 ] - [ 0.0019188600000000, -0.0011078600000000, 0.0019665500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003042300000000 ] - [ 0.0000000000000000, 0.0022157100000000, 0.0019665500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0673006300000000 ] - [ 0.0000000000000000, 0.0002752400000000, -0.0005715900000000 ] - [ -0.0002383600000000, -0.0001376200000000, -0.0005715900000000 ] - [ 0.0002383600000000, -0.0001376200000000, -0.0005715900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052355100000000 ] - [ 0.0000000000000000, -0.0000744500000000, 0.0028741000000000 ] - [ 0.0000644800000000, 0.0000372300000000, 0.0028741000000000 ] - [ -0.0000644800000000, 0.0000372300000000, 0.0028741000000000 ] - [ -0.0060875000000000, 0.0035146200000000, -0.0014252200000000 ] - [ 0.0060875000000000, 0.0035146200000000, -0.0014252200000000 ] - [ 0.0000000000000000, -0.0070292400000000, -0.0014252200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024976800000000 ] - [ 0.0015352700000000, -0.0008863900000000, 0.0014465000000000 ] - [ -0.0015352700000000, -0.0008863900000000, 0.0014465000000000 ] - [ 0.0000000000000000, 0.0017727800000000, 0.0014465000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000746700000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003229300000000, -0.0003870600000000, -0.0063059900000000 ] - [ -0.0004217200000000, -0.0002434800000000, -0.0027581400000000 ] - [ -0.0004966700000000, -0.0000861300000000, -0.0063059900000000 ] - [ 0.0008789300000000, 0.0005074500000000, -0.0018418500000000 ] - [ 0.0014555500000000, 0.0010299500000000, 0.0016657800000000 ] - [ 0.0018301000000000, 0.0010566100000000, 0.0012055500000000 ] - [ 0.0016197300000000, 0.0007455700000000, 0.0016657800000000 ] - [ 0.0010833000000000, 0.0006254500000000, 0.0007183400000000 ] - [ 0.0001737400000000, 0.0004732000000000, -0.0063059900000000 ] - [ -0.0001737400000000, 0.0004732000000000, -0.0063059900000000 ] - [ 0.0000000000000000, 0.0004869600000000, -0.0027581400000000 ] - [ 0.0000000000000000, -0.0010149000000000, -0.0018418500000000 ] - [ -0.0001641800000000, -0.0017755200000000, 0.0016657800000000 ] - [ 0.0001641800000000, -0.0017755200000000, 0.0016657800000000 ] - [ 0.0000000000000000, -0.0021132200000000, 0.0012055500000000 ] - [ 0.0000000000000000, -0.0012508900000000, 0.0007183400000000 ] - [ 0.0004217200000000, -0.0002434800000000, -0.0027581400000000 ] - [ 0.0003229300000000, -0.0003870600000000, -0.0063059900000000 ] - [ 0.0004966700000000, -0.0000861300000000, -0.0063059900000000 ] - [ -0.0008789300000000, 0.0005074500000000, -0.0018418500000000 ] - [ -0.0018301000000000, 0.0010566100000000, 0.0012055500000000 ] - [ -0.0014555500000000, 0.0010299500000000, 0.0016657800000000 ] - [ -0.0016197300000000, 0.0007455700000000, 0.0016657800000000 ] - [ -0.0010833000000000, 0.0006254500000000, 0.0007183400000000 ] - [ 0.0029689100000000, -0.0017141000000000, 0.0029281800000000 ] - [ -0.0002834800000000, -0.0006432000000000, -0.0002398200000000 ] - [ 0.0004152900000000, 0.0005671000000000, -0.0002398200000000 ] - [ 0.0012110500000000, -0.0006992000000000, -0.0003717500000000 ] - [ -0.0012380900000000, 0.0007148100000000, 0.0044387100000000 ] - [ 0.0013067300000000, -0.0004188200000000, 0.0015563300000000 ] - [ 0.0010160700000000, -0.0009222500000000, 0.0015563300000000 ] - [ 0.0007441900000000, -0.0004296600000000, 0.0014308900000000 ] - [ 0.0000000000000000, 0.0034282000000000, 0.0029281800000000 ] - [ 0.0000000000000000, 0.0013984000000000, -0.0003717500000000 ] - [ 0.0006987700000000, 0.0000761000000000, -0.0002398200000000 ] - [ -0.0006987700000000, 0.0000761000000000, -0.0002398200000000 ] - [ 0.0000000000000000, -0.0014296200000000, 0.0044387100000000 ] - [ 0.0000000000000000, 0.0008593100000000, 0.0014308900000000 ] - [ -0.0002906500000000, 0.0013410700000000, 0.0015563300000000 ] - [ 0.0002906500000000, 0.0013410700000000, 0.0015563300000000 ] - [ -0.0029689100000000, -0.0017141000000000, 0.0029281800000000 ] - [ 0.0002834800000000, -0.0006432000000000, -0.0002398200000000 ] - [ -0.0012110500000000, -0.0006992000000000, -0.0003717500000000 ] - [ -0.0004152900000000, 0.0005671000000000, -0.0002398200000000 ] - [ 0.0012380900000000, 0.0007148100000000, 0.0044387100000000 ] - [ -0.0013067300000000, -0.0004188200000000, 0.0015563300000000 ] - [ -0.0007441900000000, -0.0004296600000000, 0.0014308900000000 ] - [ -0.0010160700000000, -0.0009222500000000, 0.0015563300000000 ] - [ 0.0000000000000000, 0.0050543700000000, -0.0016319900000000 ] - [ 0.0000000000000000, 0.0003210500000000, -0.0003340200000000 ] - [ 0.0006897800000000, -0.0011688700000000, -0.0002815700000000 ] - [ -0.0006897800000000, -0.0011688700000000, -0.0002815700000000 ] - [ 0.0000000000000000, -0.0048211000000000, 0.0057611100000000 ] - [ 0.0000000000000000, -0.0003959600000000, 0.0005106600000000 ] - [ -0.0003445900000000, 0.0002879800000000, 0.0006523400000000 ] - [ 0.0003445900000000, 0.0002879800000000, 0.0006523400000000 ] - [ 0.0043772100000000, -0.0025271800000000, -0.0016319900000000 ] - [ -0.0013571600000000, -0.0000129300000000, -0.0002815700000000 ] - [ -0.0006673800000000, 0.0011818000000000, -0.0002815700000000 ] - [ 0.0002780400000000, -0.0001605200000000, -0.0003340200000000 ] - [ -0.0041751900000000, 0.0024105500000000, 0.0057611100000000 ] - [ 0.0004217000000000, 0.0001544300000000, 0.0006523400000000 ] - [ 0.0000771100000000, -0.0004424100000000, 0.0006523400000000 ] - [ -0.0003429100000000, 0.0001979800000000, 0.0005106600000000 ] - [ 0.0013571600000000, -0.0000129300000000, -0.0002815700000000 ] - [ -0.0043772100000000, -0.0025271800000000, -0.0016319900000000 ] - [ 0.0006673800000000, 0.0011818000000000, -0.0002815700000000 ] - [ -0.0002780400000000, -0.0001605200000000, -0.0003340200000000 ] - [ -0.0004217000000000, 0.0001544300000000, 0.0006523400000000 ] - [ 0.0041751900000000, 0.0024105500000000, 0.0057611100000000 ] - [ -0.0000771100000000, -0.0004424100000000, 0.0006523400000000 ] - [ 0.0003429100000000, 0.0001979800000000, 0.0005106600000000 ] - [ 0.0051072500000000, 0.0029486700000000, 0.0038156700000000 ] - [ -0.0051072500000000, 0.0029486700000000, 0.0038156700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021096800000000 ] - [ 0.0000000000000000, -0.0058973400000000, 0.0038156700000000 ] - [ -0.0006490500000000, -0.0003747300000000, -0.0022976900000000 ] - [ 0.0006490500000000, -0.0003747300000000, -0.0022976900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016144200000000 ] - [ 0.0000000000000000, 0.0007494600000000, -0.0022976900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0445300500000000 ] - [ 0.0000000000000000, -0.0001525900000000, -0.0017095600000000 ] - [ 0.0001321500000000, 0.0000763000000000, -0.0017095600000000 ] - [ -0.0001321500000000, 0.0000763000000000, -0.0017095600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0299134600000000 ] - [ 0.0000000000000000, -0.0004125000000000, -0.0032456800000000 ] - [ 0.0003572300000000, 0.0002062500000000, -0.0032456800000000 ] - [ -0.0003572300000000, 0.0002062500000000, -0.0032456800000000 ] - [ -0.0122955800000000, 0.0070988500000000, 0.0103377300000000 ] - [ 0.0122955800000000, 0.0070988500000000, 0.0103377300000000 ] - [ 0.0000000000000000, -0.0141977100000000, 0.0103377300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038053100000000 ] - [ 0.0028264100000000, -0.0016318300000000, -0.0033629400000000 ] - [ -0.0028264100000000, -0.0016318300000000, -0.0033629400000000 ] - [ 0.0000000000000000, 0.0032636500000000, -0.0033629400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002975100000000 ] - [ -0.0052976300000000, -0.0030585900000000, -0.0012547500000000 ] - [ 0.0052976300000000, -0.0030585900000000, -0.0012547500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000250900000000 ] - [ 0.0000000000000000, 0.0061171700000000, -0.0012547500000000 ] - [ 0.0019094600000000, 0.0011024300000000, -0.0019589300000000 ] - [ -0.0019094600000000, 0.0011024300000000, -0.0019589300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003060000000000 ] - [ 0.0000000000000000, -0.0022048500000000, -0.0019589300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0696351300000000 ] - [ 0.0000000000000000, -0.0002678200000000, 0.0031601700000000 ] - [ 0.0002319400000000, 0.0001339100000000, 0.0031601700000000 ] - [ -0.0002319400000000, 0.0001339100000000, 0.0031601700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026312500000000 ] - [ 0.0000000000000000, 0.0000736400000000, -0.0002718700000000 ] - [ -0.0000637800000000, -0.0000368200000000, -0.0002718700000000 ] - [ 0.0000637800000000, -0.0000368200000000, -0.0002718700000000 ] - [ 0.0060504500000000, -0.0034932300000000, -0.0011941000000000 ] - [ -0.0060504500000000, -0.0034932300000000, -0.0011941000000000 ] - [ 0.0000000000000000, 0.0069864600000000, -0.0011941000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001073900000000 ] - [ -0.0015429600000000, 0.0008908300000000, -0.0040370200000000 ] - [ 0.0015429600000000, 0.0008908300000000, -0.0040370200000000 ] - [ 0.0000000000000000, -0.0017816600000000, -0.0040370200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025176300000000 ]