# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09336f53-ef40-4fb7-866d-42ff113f1308/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 TiGeO3 / R-3 (148) / materials id 780260](https://mdr.nims.go.jp/datasets/e866c50f-4680-40a2-8d2f-66f2a487ed04) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.491200573333336, 1.438295326666665, 6.506891126666661 ] # a - [ -2.491200576666664, 1.438295316666665, 6.506891126666661 ] # b - [ 0.000000003333336, -2.876590643333334, 6.506891126666661 ] # c points: - symbol: Ti # 1 coordinates: [ 0.827392160000000, 0.827392150000000, 0.827392160000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.172607850000000, 0.172607850000001, 0.172607850000000 ] mass: 47.867000 - symbol: Ge # 3 coordinates: [ 0.604286140000000, 0.604286150000001, 0.604286140000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.395713850000000, 0.395713860000000, 0.395713850000000 ] mass: 72.640000 - symbol: O # 5 coordinates: [ 0.894128420000000, 0.556825300000001, 0.212671240000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.556825290000000, 0.212671250000001, 0.894128420000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.212671240000000, 0.894128430000001, 0.556825290000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.787328760000000, 0.105871580000000, 0.443174720000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.443174720000000, 0.787328750000000, 0.105871590000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.105871590000000, 0.443174710000000, 0.787328760000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.200706440275533, 0.115877917761734, 0.051227740997119 ] # a* - [ -0.200706440740682, 0.115877917296586, 0.051227740997119 ] # b* - [ 0.000000000465149, -0.231755835058320, 0.051227740997119 ] # c*unit_cell: lattice: - [ 4.982401150000000, 0.000000010000000, 0.000000000000000 ] # a - [ -2.491200580000000, 4.314885960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.520673380000002 ] # c points: - symbol: Ti # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.160725490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.172607850000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.494058820000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.505941180000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.827392150000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.839274510000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ge # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.270952810000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062380520000000 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.604286140000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.395713860000000 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937619480000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.729047190000000 ] mass: 72.640000 reduced_to: 8 - symbol: O # 13 coordinates: [ 0.672920100000000, 0.008537080000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.335616970000000, 0.327079900000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.991462920000000, 0.664383030000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.675203740000000, 0.668950300000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.331049700000000, 0.006253430000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.993746570000000, 0.324796260000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.339586760000000, 0.341870410000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.002283640000000, 0.660413240000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.658129590000000, 0.997716360000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.341870410000000, 0.002283640000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.997716360000000, 0.339586760000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.660413240000000, 0.658129590000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.006253430000000, 0.675203740000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 26 coordinates: [ 0.668950300000000, 0.993746570000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 27 coordinates: [ 0.324796260000000, 0.331049700000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 28 coordinates: [ 0.008537080000000, 0.335616970000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 29 coordinates: [ 0.664383030000000, 0.672920100000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.327079900000000, 0.991462920000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 9.964802300000001, 0.000000020000000, 0.000000000000000 ] # a - [ -4.982401160000000, 8.629771920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.520673380000002 ] # c points: - symbol: Ti # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.160725490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.160725490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.160725490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.160725490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.172607850000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.172607850000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.172607850000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.172607850000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.494058820000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.494058820000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.494058820000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.494058820000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.505941180000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.505941180000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.505941180000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.505941180000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.827392150000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.827392150000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.827392150000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.827392150000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.839274510000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.839274510000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.839274510000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.839274510000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ge # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.270952810000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.270952810000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.270952810000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.270952810000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.062380520000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.062380520000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.062380520000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.062380520000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.604286140000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.604286140000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.604286140000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.604286140000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.395713860000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.395713860000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.395713860000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.395713860000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.937619480000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.937619480000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.937619480000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.937619480000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.729047190000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.729047190000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.729047190000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.729047190000000 ] mass: 72.640000 reduced_to: 29 - symbol: O # 49 coordinates: [ 0.336460050000000, 0.004268540000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.836460050000000, 0.004268540000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.336460050000000, 0.504268540000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.836460050000000, 0.504268540000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.167808485000000, 0.163539950000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.667808485000000, 0.163539950000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.167808485000000, 0.663539950000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.667808485000000, 0.663539950000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.495731460000000, 0.332191515000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.995731460000000, 0.332191515000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.495731460000000, 0.832191515000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.995731460000000, 0.832191515000000, 0.221208320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.337601870000000, 0.334475150000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.837601870000000, 0.334475150000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.337601870000000, 0.834475150000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.837601870000000, 0.834475150000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.165524850000000, 0.003126715000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.665524850000000, 0.003126715000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.165524850000000, 0.503126715000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.665524850000000, 0.503126715000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.496873285000000, 0.162398130000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.996873285000000, 0.162398130000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.496873285000000, 0.662398130000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.996873285000000, 0.662398130000000, 0.112125020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.169793380000000, 0.170935205000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.669793380000000, 0.170935205000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.169793380000000, 0.670935205000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.669793380000000, 0.670935205000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.001141820000000, 0.330206620000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.501141820000000, 0.330206620000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.001141820000000, 0.830206620000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.501141820000000, 0.830206620000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.329064795000000, 0.498858180000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.829064795000000, 0.498858180000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.329064795000000, 0.998858180000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.829064795000000, 0.998858180000000, 0.554541650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.170935205000000, 0.001141820000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.670935205000000, 0.001141820000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.170935205000000, 0.501141820000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.670935205000000, 0.501141820000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.498858180000000, 0.169793380000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.998858180000000, 0.169793380000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.498858180000000, 0.669793380000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.998858180000000, 0.669793380000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.330206620000000, 0.329064795000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.830206620000000, 0.329064795000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.330206620000000, 0.829064795000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.830206620000000, 0.829064795000000, 0.445458350000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.003126715000000, 0.337601870000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.503126715000000, 0.337601870000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 99 coordinates: [ 0.003126715000000, 0.837601870000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 100 coordinates: [ 0.503126715000000, 0.837601870000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 101 coordinates: [ 0.334475150000000, 0.496873285000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.834475150000000, 0.496873285000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 103 coordinates: [ 0.334475150000000, 0.996873285000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 104 coordinates: [ 0.834475150000000, 0.996873285000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 105 coordinates: [ 0.162398130000000, 0.165524850000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 106 coordinates: [ 0.662398130000000, 0.165524850000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 107 coordinates: [ 0.162398130000000, 0.665524850000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 108 coordinates: [ 0.662398130000000, 0.665524850000000, 0.887874980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 109 coordinates: [ 0.004268540000000, 0.167808485000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 110 coordinates: [ 0.504268540000000, 0.167808485000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 111 coordinates: [ 0.004268540000000, 0.667808485000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 112 coordinates: [ 0.504268540000000, 0.667808485000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 113 coordinates: [ 0.332191515000000, 0.336460050000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 114 coordinates: [ 0.832191515000000, 0.336460050000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 115 coordinates: [ 0.332191515000000, 0.836460050000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 116 coordinates: [ 0.832191515000000, 0.836460050000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 117 coordinates: [ 0.163539950000000, 0.495731460000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 118 coordinates: [ 0.663539950000000, 0.495731460000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 119 coordinates: [ 0.163539950000000, 0.995731460000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 120 coordinates: [ 0.663539950000000, 0.995731460000000, 0.778791680000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Ti) - [ 6.779396240000000, -0.400380050000000, -0.000000000000000 ] - [ 0.400380050000000, 6.779396230000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.811944730000000 ]- # 2 (Ti) - [ 6.779396240000000, -0.400380050000000, -0.000000000000001 ] - [ 0.400380050000000, 6.779396230000000, 0.000000000000001 ] - [ 0.000000000000000, -0.000000000000000, 2.811944730000000 ]- # 3 (Ge) - [ 2.995438890000000, 0.205751670000000, -0.000000000000000 ] - [ -0.205751670000000, 2.995438890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.485287960000000 ]- # 4 (Ge) - [ 2.995438890000000, 0.205751670000000, -0.000000000000000 ] - [ -0.205751670000000, 2.995438890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.485287960000000 ]- # 5 (O) - [ -3.476396430000000, -0.103264140000000, 1.011051820000000 ] - [ -0.233016390000000, -3.040160320000000, 1.620745030000000 ] - [ 0.540818130000000, 0.989914350000000, -1.765744230000000 ]- # 6 (O) - [ -3.003605606564141, -0.039949518902830, 0.898080458887260 ] - [ -0.169701769624402, -3.512951143435857, -1.685969077410139 ] - [ 0.586881909818800, -0.963319413382031, -1.765744230000001 ]- # 7 (O) - [ -3.294833088270757, 0.337842034013228, -1.909132278887260 ] - [ 0.208089784266389, -3.221723661729242, 0.065224047410139 ] - [ -1.127700039818798, -0.026594936617970, -1.765744229999999 ]- # 8 (O) - [ -3.294833088270757, 0.337842034013228, -1.909132278887260 ] - [ 0.208089784266389, -3.221723661729242, 0.065224047410139 ] - [ -1.127700039818798, -0.026594936617970, -1.765744229999999 ]- # 9 (O) - [ -3.003605606564141, -0.039949518902830, 0.898080458887260 ] - [ -0.169701769624402, -3.512951143435857, -1.685969077410139 ] - [ 0.586881909818800, -0.963319413382031, -1.765744230000001 ]- # 10 (O) - [ -3.476396430000000, -0.103264140000000, 1.011051820000000 ] - [ -0.233016390000000, -3.040160320000000, 1.620745029999999 ] - [ 0.540818130000000, 0.989914350000000, -1.765744230000000 ]dielectric_constant: - [ 6.893986320000000, 0.000013260000000, 0.000000000000000 ] - [ -0.000013250000000, 6.893986330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.933298020000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000200706, 0.0000000000000000 ] forces: - [ -0.2314024200000000, 0.0005182700000000, -0.0002231100000000 ] - [ 0.0267827200000000, -0.0021533200000000, -0.0010195200000000 ] - [ 0.0016770000000000, -0.0123545300000000, -0.0019900900000000 ] - [ 0.0054052900000000, 0.0144726800000000, -0.0012105700000000 ] - [ 0.0621610300000000, 0.0558407900000000, 0.0055129900000000 ] - [ 0.0628234700000000, -0.0566602600000000, 0.0158827100000000 ] - [ 0.0067642000000000, 0.0000352700000000, 0.0013978000000000 ] - [ -0.0349976800000000, -0.0000738000000000, -0.0172139200000000 ] - [ -0.0002062800000000, -0.0002639400000000, -0.0022720000000000 ] - [ 0.0000706000000000, 0.0004029100000000, -0.0008131300000000 ] - [ -0.0006432700000000, 0.0003147100000000, -0.0011269000000000 ] - [ 0.0008500000000000, -0.0003500100000000, -0.0014077900000000 ] - [ -0.0006617400000000, 0.0000029600000000, 0.0014189500000000 ] - [ 0.0008038800000000, 0.0000968100000000, 0.0014769900000000 ] - [ -0.0000218200000000, -0.0005728600000000, 0.0015523800000000 ] - [ -0.0001972500000000, 0.0004799400000000, 0.0012236400000000 ] - [ 0.0000724900000000, 0.0001014200000000, -0.0015974500000000 ] - [ -0.0002103100000000, -0.0005689600000000, -0.0013993300000000 ] - [ 0.0008551500000000, 0.0003529400000000, -0.0014149500000000 ] - [ -0.0006450800000000, 0.0000052500000000, -0.0012447600000000 ] - [ 0.0002531600000000, 0.0006413000000000, 0.0019070700000000 ] - [ -0.0004505000000000, -0.0002319300000000, 0.0004165900000000 ] - [ 0.0006621400000000, -0.0004059800000000, 0.0019212000000000 ] - [ -0.0006108100000000, 0.0000000100000000, 0.0014139900000000 ] - [ 0.0140826700000000, -0.0230763600000000, -0.0083514900000000 ] - [ 0.0113510500000000, 0.0072984800000000, 0.0104114600000000 ] - [ -0.0136162300000000, -0.0103753700000000, 0.0039622700000000 ] - [ 0.0056343300000000, 0.0030641700000000, 0.0019993200000000 ] - [ 0.0172257700000000, -0.0073323100000000, 0.0091666800000000 ] - [ 0.0192499500000000, 0.0306879300000000, -0.0166801400000000 ] - [ -0.0146939300000000, 0.0133361900000000, 0.0013995800000000 ] - [ 0.0043904000000000, -0.0021359800000000, -0.0019940100000000 ] - [ 0.0000273100000000, -0.0000007900000000, 0.0019537100000000 ] - [ -0.0000309000000000, -0.0000158300000000, 0.0020341400000000 ] - [ 0.0000236900000000, -0.0000334100000000, 0.0019921900000000 ] - [ -0.0000145300000000, 0.0000414200000000, 0.0019911800000000 ] - [ -0.0001989500000000, 0.0005630100000000, -0.0036451700000000 ] - [ 0.0001612700000000, -0.0003564200000000, -0.0003157100000000 ] - [ 0.0008105100000000, -0.0003356100000000, -0.0019877700000000 ] - [ -0.0008177800000000, -0.0002103400000000, -0.0020109100000000 ] - [ -0.0008757200000000, -0.0002466700000000, 0.0019996700000000 ] - [ 0.0010802900000000, -0.0001875300000000, 0.0014628700000000 ] - [ -0.0003471700000000, -0.0002900300000000, 0.0034266200000000 ] - [ 0.0002814300000000, 0.0009929800000000, 0.0010913100000000 ] - [ -0.0000196400000000, 0.0000363900000000, -0.0019886500000000 ] - [ 0.0000047900000000, -0.0000283600000000, -0.0020097600000000 ] - [ -0.0000092900000000, -0.0000003800000000, -0.0019350800000000 ] - [ 0.0000241000000000, -0.0000037900000000, -0.0020286200000000 ] - [ 0.0149856600000000, 0.0084366300000000, -0.0039042400000000 ] - [ -0.0139088200000000, -0.0025452700000000, 0.0020476800000000 ] - [ 0.0067941000000000, 0.0100772000000000, -0.0044112600000000 ] - [ -0.0031211600000000, -0.0039622100000000, 0.0024520200000000 ] - [ 0.0023040000000000, -0.0018759700000000, -0.0063135000000000 ] - [ -0.0124766000000000, -0.0018273600000000, -0.0035734200000000 ] - [ -0.0008812400000000, 0.0035607400000000, 0.0013621400000000 ] - [ 0.0009960400000000, -0.0014346700000000, 0.0002886100000000 ] - [ 0.0158253700000000, -0.0063354400000000, 0.0082421300000000 ] - [ -0.0108055100000000, 0.0022282900000000, -0.0064291300000000 ] - [ -0.0097404800000000, 0.0113978200000000, -0.0049472200000000 ] - [ 0.0051801900000000, -0.0121223900000000, 0.0053946300000000 ] - [ 0.0243043000000000, -0.0148818100000000, 0.0175594000000000 ] - [ -0.0112922100000000, -0.0002444100000000, -0.0059426400000000 ] - [ 0.0068044400000000, 0.0107489000000000, 0.0060003300000000 ] - [ -0.0058016400000000, -0.0097172100000000, -0.0021729700000000 ] - [ 0.0276323500000000, 0.0114983900000000, 0.0087908400000000 ] - [ -0.0124208800000000, 0.0032362400000000, 0.0023197200000000 ] - [ -0.0030411900000000, 0.0060286200000000, 0.0045173100000000 ] - [ 0.0039640300000000, -0.0114329200000000, -0.0041963800000000 ] - [ 0.0500260800000000, -0.0064473400000000, -0.0254821000000000 ] - [ -0.0154055300000000, 0.0003337200000000, 0.0009352900000000 ] - [ 0.0005510500000000, 0.0006700800000000, 0.0025633000000000 ] - [ -0.0033131800000000, -0.0060526800000000, 0.0041597700000000 ] - [ 0.0006679400000000, 0.0005348300000000, -0.0008662600000000 ] - [ 0.0004263700000000, 0.0006385600000000, -0.0009497300000000 ] - [ 0.0005743300000000, 0.0006865500000000, -0.0009446200000000 ] - [ 0.0004276800000000, 0.0005112900000000, -0.0007821900000000 ] - [ 0.0000423000000000, -0.0007813800000000, -0.0008179200000000 ] - [ 0.0004400200000000, -0.0007724200000000, -0.0009634900000000 ] - [ 0.0003136400000000, -0.0007188500000000, -0.0008332800000000 ] - [ 0.0001776300000000, -0.0007652400000000, -0.0009315400000000 ] - [ -0.0007899300000000, 0.0003515800000000, -0.0008863800000000 ] - [ -0.0007509000000000, -0.0000212500000000, -0.0009028900000000 ] - [ -0.0006493500000000, 0.0001637900000000, -0.0008312900000000 ] - [ -0.0009301500000000, 0.0001464800000000, -0.0009572500000000 ] - [ 0.0016938900000000, -0.0002815100000000, 0.0013574400000000 ] - [ -0.0001759200000000, -0.0000458200000000, 0.0001062300000000 ] - [ 0.0002639100000000, 0.0001543100000000, 0.0011071200000000 ] - [ 0.0010818800000000, -0.0004027600000000, 0.0009099000000000 ] - [ 0.0001229100000000, 0.0003151800000000, 0.0001617000000000 ] - [ -0.0006105300000000, 0.0011059900000000, 0.0016906500000000 ] - [ -0.0001708800000000, 0.0004509900000000, 0.0005522300000000 ] - [ -0.0002362000000000, 0.0012043800000000, 0.0009997600000000 ] - [ -0.0001591500000000, -0.0003912800000000, 0.0011247500000000 ] - [ -0.0006538700000000, -0.0006524700000000, 0.0005387800000000 ] - [ -0.0000377800000000, 0.0000462500000000, 0.0000476400000000 ] - [ -0.0013277900000000, -0.0015751900000000, 0.0019949800000000 ] - [ 0.0001450600000000, 0.0002834100000000, -0.0009722900000000 ] - [ 0.0010461700000000, 0.0009507800000000, -0.0009268000000000 ] - [ -0.0002321600000000, -0.0001189500000000, -0.0002814900000000 ] - [ 0.0009977200000000, 0.0013251300000000, -0.0016172000000000 ] - [ 0.0005733600000000, -0.0013485500000000, -0.0018774200000000 ] - [ -0.0000027700000000, -0.0008323400000000, 0.0000212400000000 ] - [ 0.0003744200000000, -0.0008598300000000, -0.0014020700000000 ] - [ 0.0001328000000000, -0.0002969700000000, -0.0004556300000000 ] - [ -0.0000615700000000, -0.0000632300000000, -0.0004044400000000 ] - [ -0.0011005800000000, 0.0004357100000000, -0.0005728000000000 ] - [ -0.0013000600000000, 0.0000676400000000, -0.0017861600000000 ] - [ -0.0003644600000000, 0.0002344600000000, -0.0006515600000000 ] - [ 0.0008020000000000, -0.0003188900000000, 0.0009239200000000 ] - [ 0.0008054800000000, 0.0000289700000000, 0.0008890500000000 ] - [ 0.0006415300000000, -0.0002885200000000, 0.0008588700000000 ] - [ 0.0008523800000000, -0.0000971900000000, 0.0008709700000000 ] - [ -0.0001125700000000, 0.0006880700000000, 0.0008018100000000 ] - [ -0.0004168000000000, 0.0006934400000000, 0.0009342200000000 ] - [ -0.0002314600000000, 0.0007976100000000, 0.0008238800000000 ] - [ -0.0002125500000000, 0.0008227500000000, 0.0009515600000000 ] - [ -0.0006273000000000, -0.0006456200000000, 0.0008644900000000 ] - [ -0.0003326500000000, -0.0006318100000000, 0.0009033300000000 ] - [ -0.0006649000000000, -0.0006090100000000, 0.0009582000000000 ] - [ -0.0004676500000000, -0.0004770500000000, 0.0008271700000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000000200706, 0.0000000000000000 ] forces: - [ 0.2289916800000000, 0.0005176000000000, -0.0002993400000000 ] - [ -0.0267562000000000, 0.0021392400000000, -0.0017760600000000 ] - [ -0.0016841700000000, 0.0123239300000000, -0.0008682200000000 ] - [ -0.0053906400000000, -0.0144948900000000, -0.0015832600000000 ] - [ -0.0628940000000000, -0.0566066600000000, -0.0027314000000000 ] - [ -0.0619991200000000, 0.0559207000000000, -0.0129903800000000 ] - [ -0.0067727300000000, 0.0000336600000000, 0.0013985700000000 ] - [ 0.0349368200000000, -0.0002071700000000, 0.0199096900000000 ] - [ 0.0002102600000000, 0.0002595800000000, -0.0005388700000000 ] - [ -0.0000716700000000, -0.0004049500000000, -0.0020040600000000 ] - [ 0.0006444900000000, -0.0003141600000000, -0.0016882000000000 ] - [ -0.0008519200000000, 0.0003504200000000, -0.0014131000000000 ] - [ 0.0006614000000000, -0.0000018600000000, 0.0014173500000000 ] - [ -0.0008057300000000, -0.0000992200000000, 0.0013584100000000 ] - [ 0.0000251800000000, 0.0005800900000000, 0.0012831400000000 ] - [ 0.0001947500000000, -0.0004765800000000, 0.0016130900000000 ] - [ -0.0000681600000000, -0.0001028300000000, -0.0012371400000000 ] - [ 0.0002065400000000, 0.0005619300000000, -0.0014311000000000 ] - [ -0.0008521700000000, -0.0003496700000000, -0.0014177400000000 ] - [ 0.0006440000000000, -0.0000091500000000, -0.0015837900000000 ] - [ -0.0002522400000000, -0.0006393100000000, 0.0009258500000000 ] - [ 0.0004468800000000, 0.0002370300000000, 0.0024121100000000 ] - [ -0.0006610500000000, 0.0004039700000000, 0.0009132900000000 ] - [ 0.0006100600000000, 0.0000015000000000, 0.0014161300000000 ] - [ -0.0142144500000000, 0.0232459700000000, 0.0124236700000000 ] - [ -0.0113407000000000, -0.0072429900000000, -0.0063828600000000 ] - [ 0.0135977100000000, 0.0103664800000000, -0.0000094900000000 ] - [ -0.0056147300000000, -0.0030877400000000, 0.0020014800000000 ] - [ -0.0171791300000000, 0.0074024100000000, -0.0132426700000000 ] - [ -0.0190831300000000, -0.0304676700000000, 0.0125016500000000 ] - [ 0.0146551100000000, -0.0132728900000000, -0.0053781400000000 ] - [ -0.0044085900000000, 0.0021104300000000, -0.0019987500000000 ] - [ -0.0000302600000000, -0.0000048500000000, 0.0020341100000000 ] - [ 0.0000278200000000, 0.0000110800000000, 0.0019543000000000 ] - [ -0.0000249100000000, 0.0000282800000000, 0.0019949300000000 ] - [ 0.0000125500000000, -0.0000465300000000, 0.0019990500000000 ] - [ 0.0002049800000000, -0.0005615700000000, -0.0003319800000000 ] - [ -0.0001602300000000, 0.0003615700000000, -0.0036663200000000 ] - [ -0.0008075800000000, 0.0003405700000000, -0.0019882100000000 ] - [ 0.0008192500000000, 0.0002152100000000, -0.0019797500000000 ] - [ 0.0008781300000000, 0.0002435100000000, 0.0020031100000000 ] - [ -0.0010754000000000, 0.0001906400000000, 0.0025240600000000 ] - [ 0.0003451600000000, 0.0002866800000000, 0.0005669100000000 ] - [ -0.0002773800000000, -0.0009974300000000, 0.0028962100000000 ] - [ 0.0000202500000000, -0.0000369700000000, -0.0019951400000000 ] - [ -0.0000026500000000, 0.0000257700000000, -0.0019762800000000 ] - [ 0.0000095200000000, -0.0000014300000000, -0.0020503900000000 ] - [ -0.0000204700000000, 0.0000009700000000, -0.0019556800000000 ] - [ -0.0139013100000000, -0.0073287600000000, 0.0021144900000000 ] - [ 0.0149459700000000, 0.0037523300000000, -0.0037975400000000 ] - [ -0.0058037000000000, -0.0089171300000000, 0.0027041600000000 ] - [ 0.0041877100000000, 0.0051312100000000, -0.0042191600000000 ] - [ -0.0036742500000000, 0.0004011000000000, 0.0058945100000000 ] - [ 0.0129965800000000, 0.0003466900000000, 0.0018091500000000 ] - [ 0.0013653100000000, -0.0050635200000000, -0.0031087900000000 ] - [ -0.0004944200000000, -0.0000083400000000, -0.0020244900000000 ] - [ -0.0172320600000000, 0.0067843000000000, -0.0099619300000000 ] - [ 0.0093079700000000, -0.0019231300000000, 0.0047112700000000 ] - [ 0.0081456000000000, -0.0110167000000000, 0.0032038700000000 ] - [ -0.0067282100000000, 0.0124418900000000, -0.0071111900000000 ] - [ -0.0228331900000000, 0.0152998400000000, -0.0162332900000000 ] - [ 0.0128173200000000, -0.0000782200000000, 0.0077341700000000 ] - [ -0.0052209100000000, -0.0110371800000000, -0.0041765200000000 ] - [ 0.0074155600000000, 0.0094720700000000, 0.0039848700000000 ] - [ -0.0282484400000000, -0.0106580800000000, -0.0074764600000000 ] - [ 0.0118763300000000, -0.0017052400000000, -0.0005115100000000 ] - [ 0.0025138700000000, -0.0044980300000000, -0.0026678900000000 ] - [ -0.0044250100000000, 0.0129212300000000, 0.0059970000000000 ] - [ -0.0468614800000000, 0.0051293800000000, 0.0246235300000000 ] - [ 0.0143341700000000, -0.0015409400000000, 0.0009285100000000 ] - [ -0.0016004600000000, -0.0018105300000000, -0.0007528900000000 ] - [ 0.0022477700000000, 0.0048285300000000, -0.0023263500000000 ] - [ 0.0003910700000000, 0.0006566400000000, -0.0009149400000000 ] - [ 0.0006414700000000, 0.0005485300000000, -0.0008358100000000 ] - [ 0.0004869100000000, 0.0004983900000000, -0.0008308900000000 ] - [ 0.0006338400000000, 0.0006771900000000, -0.0009958800000000 ] - [ 0.0004554300000000, -0.0007363800000000, -0.0009677000000000 ] - [ 0.0000598200000000, -0.0007407800000000, -0.0008133200000000 ] - [ 0.0001846500000000, -0.0007984200000000, -0.0009450700000000 ] - [ 0.0003232400000000, -0.0007523200000000, -0.0008489900000000 ] - [ -0.0007692300000000, -0.0000298700000000, -0.0008923800000000 ] - [ -0.0008066700000000, 0.0003445000000000, -0.0008727200000000 ] - [ -0.0009120100000000, 0.0001615200000000, -0.0009432500000000 ] - [ -0.0006316600000000, 0.0001846000000000, -0.0008248300000000 ] - [ -0.0001418600000000, -0.0000415700000000, 0.0004054800000000 ] - [ 0.0017362200000000, -0.0002773800000000, 0.0016675400000000 ] - [ 0.0012868800000000, -0.0004824500000000, 0.0006607500000000 ] - [ 0.0004719900000000, 0.0000786600000000, 0.0008589300000000 ] - [ -0.0006178600000000, 0.0011953000000000, 0.0016090900000000 ] - [ 0.0001144100000000, 0.0004055900000000, 0.0000793800000000 ] - [ -0.0003264500000000, 0.0010612700000000, 0.0012221500000000 ] - [ -0.0002593200000000, 0.0002993700000000, 0.0007636100000000 ] - [ -0.0009063500000000, -0.0007947100000000, 0.0006470400000000 ] - [ -0.0004023200000000, -0.0005315000000000, 0.0012322400000000 ] - [ -0.0010193900000000, -0.0012314500000000, 0.0017204500000000 ] - [ 0.0002680200000000, 0.0003943200000000, -0.0002272300000000 ] - [ 0.0009064400000000, 0.0009075300000000, -0.0008530600000000 ] - [ 0.0000121700000000, 0.0002487700000000, -0.0008992100000000 ] - [ 0.0012837000000000, 0.0013109400000000, -0.0015420300000000 ] - [ 0.0000612000000000, -0.0001272000000000, -0.0002069100000000 ] - [ -0.0000642700000000, -0.0001674300000000, 0.0000456000000000 ] - [ 0.0005112100000000, -0.0006781700000000, -0.0018420700000000 ] - [ 0.0001312300000000, -0.0006515400000000, -0.0004223800000000 ] - [ 0.0003750900000000, -0.0012122900000000, -0.0013642100000000 ] - [ -0.0014987400000000, 0.0003782700000000, -0.0014158000000000 ] - [ -0.0004566300000000, -0.0001193600000000, -0.0012422400000000 ] - [ -0.0002640800000000, 0.0002465400000000, -0.0000424200000000 ] - [ -0.0011922400000000, 0.0000798400000000, -0.0011655800000000 ] - [ 0.0007507600000000, -0.0000092700000000, 0.0008459600000000 ] - [ 0.0007424400000000, -0.0003512000000000, 0.0008729500000000 ] - [ 0.0009105600000000, -0.0000418000000000, 0.0009113300000000 ] - [ 0.0007001300000000, -0.0002332600000000, 0.0008991800000000 ] - [ -0.0003772900000000, 0.0008196700000000, 0.0009697800000000 ] - [ -0.0000734000000000, 0.0008162700000000, 0.0008382800000000 ] - [ -0.0002630400000000, 0.0007102900000000, 0.0009423900000000 ] - [ -0.0002788400000000, 0.0006871000000000, 0.0008213400000000 ] - [ -0.0004363900000000, -0.0005374700000000, 0.0009105100000000 ] - [ -0.0007282200000000, -0.0005467300000000, 0.0008677500000000 ] - [ -0.0003984600000000, -0.0005722000000000, 0.0008123500000000 ] - [ -0.0005880200000000, -0.0007018500000000, 0.0009385400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1489677300000000 ] - [ 0.0003755700000000, 0.0004547500000000, -0.0083289600000000 ] - [ -0.0005816100000000, 0.0000978800000000, -0.0083289600000000 ] - [ 0.0002060400000000, -0.0005526200000000, -0.0083289600000000 ] - [ 0.0041805300000000, -0.0190940800000000, -0.0436543400000000 ] - [ 0.0144456900000000, 0.0131674800000000, -0.0436543400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0095499600000000 ] - [ -0.0186262200000000, 0.0059265900000000, -0.0436543400000000 ] - [ 0.0000156600000000, -0.0002015500000000, 0.0004308000000000 ] - [ -0.0001823800000000, 0.0000872100000000, 0.0004308000000000 ] - [ 0.0001667200000000, 0.0001143400000000, 0.0004308000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000430800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032795800000000 ] - [ 0.0000600700000000, -0.0002013800000000, 0.0031321200000000 ] - [ 0.0001443700000000, 0.0001527100000000, 0.0031321200000000 ] - [ -0.0002044300000000, 0.0000486700000000, 0.0031321200000000 ] - [ 0.0005846100000000, 0.0006535500000000, 0.0004175900000000 ] - [ -0.0008582900000000, 0.0001795100000000, 0.0004175900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000382500000000 ] - [ 0.0002736900000000, -0.0008330600000000, 0.0004175900000000 ] - [ 0.0004817500000000, -0.0008602400000000, 0.0033567300000000 ] - [ -0.0009858600000000, 0.0000129200000000, 0.0033567300000000 ] - [ 0.0005041200000000, 0.0008473200000000, 0.0033567300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024199700000000 ] - [ -0.0116803400000000, 0.0138622800000000, 0.0064745000000000 ] - [ 0.0178452600000000, 0.0031843300000000, 0.0064745000000000 ] - [ -0.0061649200000000, -0.0170466200000000, 0.0064745000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024259100000000 ] - [ 0.0212779000000000, -0.0035083600000000, 0.0039510500000000 ] - [ -0.0136772800000000, -0.0166730200000000, 0.0039510500000000 ] - [ -0.0076006200000000, 0.0201813800000000, 0.0039510500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021119900000000 ] - [ -0.0000110300000000, -0.0000048600000000, 0.0034979300000000 ] - [ 0.0000097300000000, -0.0000071200000000, 0.0034979300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035447700000000 ] - [ 0.0000013000000000, 0.0000119800000000, 0.0034979300000000 ] - [ -0.0006071800000000, -0.0001411900000000, -0.0004412100000000 ] - [ 0.0004258700000000, -0.0004552400000000, -0.0004412100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001474700000000 ] - [ 0.0001813100000000, 0.0005964300000000, -0.0004412100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068919500000000 ] - [ -0.0000410000000000, 0.0004359300000000, 0.0026891100000000 ] - [ -0.0003570300000000, -0.0002534700000000, 0.0026891100000000 ] - [ 0.0003980300000000, -0.0001824600000000, 0.0026891100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003687300000000 ] - [ 0.0000480700000000, 0.0000214400000000, -0.0004821400000000 ] - [ -0.0000426100000000, 0.0000309100000000, -0.0004821400000000 ] - [ -0.0000054600000000, -0.0000523500000000, -0.0004821400000000 ] - [ -0.0046515800000000, -0.0049390500000000, 0.0253182100000000 ] - [ -0.0002990300000000, 0.0003307700000000, 0.0024561900000000 ] - [ -0.0000964600000000, -0.0025468300000000, 0.0073088300000000 ] - [ -0.0032556400000000, -0.0039133400000000, 0.0044149200000000 ] - [ -0.0019515600000000, 0.0064979200000000, 0.0253182100000000 ] - [ -0.0021573900000000, 0.0013569500000000, 0.0073088300000000 ] - [ -0.0017612300000000, 0.0047761300000000, 0.0044149200000000 ] - [ 0.0004359700000000, 0.0000935800000000, 0.0024561900000000 ] - [ 0.0066031400000000, -0.0015588600000000, 0.0253182100000000 ] - [ 0.0050168700000000, -0.0008628000000000, 0.0044149200000000 ] - [ -0.0001369400000000, -0.0004243500000000, 0.0024561900000000 ] - [ 0.0022538500000000, 0.0011898800000000, 0.0073088300000000 ] - [ 0.0133600100000000, -0.0146919900000000, 0.0339596700000000 ] - [ 0.0069781400000000, 0.0003488500000000, 0.0064581800000000 ] - [ 0.0056546200000000, -0.0011955200000000, 0.0093584000000000 ] - [ 0.0010516400000000, 0.0005971100000000, 0.0048062600000000 ] - [ 0.0060436300000000, 0.0189161000000000, 0.0339596700000000 ] - [ -0.0010429300000000, 0.0006121900000000, 0.0048062600000000 ] - [ -0.0037911800000000, 0.0058688200000000, 0.0064581800000000 ] - [ -0.0017919600000000, 0.0054948100000000, 0.0093584000000000 ] - [ -0.0194036400000000, -0.0042241100000000, 0.0339596700000000 ] - [ -0.0038626600000000, -0.0042992900000000, 0.0093584000000000 ] - [ -0.0000087100000000, -0.0012093000000000, 0.0048062600000000 ] - [ -0.0031869500000000, -0.0062176700000000, 0.0064581800000000 ] - [ 0.0008535000000000, 0.0011966100000000, -0.0019581700000000 ] - [ 0.0008280800000000, 0.0012379800000000, -0.0019758800000000 ] - [ 0.0008453900000000, 0.0011748900000000, -0.0019879600000000 ] - [ 0.0009092700000000, 0.0011883700000000, -0.0019721000000000 ] - [ 0.0005947900000000, -0.0013195700000000, -0.0019879600000000 ] - [ 0.0006095400000000, -0.0013374600000000, -0.0019581700000000 ] - [ 0.0006580800000000, -0.0013361300000000, -0.0019758800000000 ] - [ 0.0005745300000000, -0.0013816400000000, -0.0019721000000000 ] - [ -0.0014861600000000, 0.0000981500000000, -0.0019758800000000 ] - [ -0.0014401800000000, 0.0001446800000000, -0.0019879600000000 ] - [ -0.0014630500000000, 0.0001408500000000, -0.0019581700000000 ] - [ -0.0014837900000000, 0.0001932600000000, -0.0019721000000000 ] - [ 0.0003546200000000, -0.0001659400000000, -0.0000889800000000 ] - [ -0.0001601700000000, -0.0000594400000000, -0.0001435600000000 ] - [ -0.0000886200000000, -0.0002017400000000, -0.0004777800000000 ] - [ 0.0001857300000000, -0.0001917600000000, -0.0001075000000000 ] - [ -0.0000336000000000, 0.0003900800000000, -0.0000889800000000 ] - [ 0.0000732100000000, 0.0002567300000000, -0.0001075000000000 ] - [ 0.0001315600000000, -0.0001089900000000, -0.0001435600000000 ] - [ 0.0002190200000000, 0.0000241200000000, -0.0004777800000000 ] - [ -0.0003210100000000, -0.0002241400000000, -0.0000889800000000 ] - [ -0.0001304000000000, 0.0001776200000000, -0.0004777800000000 ] - [ -0.0002589400000000, -0.0000649700000000, -0.0001075000000000 ] - [ 0.0000286100000000, 0.0001684300000000, -0.0001435600000000 ] - [ 0.0003651500000000, 0.0008237000000000, -0.0015403800000000 ] - [ 0.0018387000000000, 0.0025825100000000, -0.0033351700000000 ] - [ 0.0005275700000000, 0.0007682100000000, -0.0016607900000000 ] - [ 0.0009429800000000, 0.0009371800000000, -0.0014903200000000 ] - [ 0.0004015100000000, -0.0008410000000000, -0.0016607900000000 ] - [ 0.0005307700000000, -0.0007280800000000, -0.0015403800000000 ] - [ 0.0013171700000000, -0.0028836200000000, -0.0033351700000000 ] - [ 0.0003401300000000, -0.0012852400000000, -0.0014903200000000 ] - [ -0.0031558700000000, 0.0003011100000000, -0.0033351700000000 ] - [ -0.0009290800000000, 0.0000727900000000, -0.0016607900000000 ] - [ -0.0008959200000000, -0.0000956200000000, -0.0015403800000000 ] - [ -0.0012831100000000, 0.0003480500000000, -0.0014903200000000 ] - [ -0.0000982200000000, -0.0002346200000000, -0.0003372300000000 ] - [ 0.0001642500000000, -0.0002137800000000, -0.0002014700000000 ] - [ 0.0001150600000000, -0.0003330800000000, -0.0001575100000000 ] - [ 0.0001131700000000, 0.0000346000000000, -0.0001340100000000 ] - [ 0.0001030100000000, 0.0002491400000000, -0.0002014700000000 ] - [ 0.0002309200000000, 0.0002661900000000, -0.0001575100000000 ] - [ 0.0002522900000000, 0.0000322500000000, -0.0003372300000000 ] - [ -0.0000865500000000, 0.0000807100000000, -0.0001340100000000 ] - [ -0.0003459800000000, 0.0000668900000000, -0.0001575100000000 ] - [ -0.0001540700000000, 0.0002023700000000, -0.0003372300000000 ] - [ -0.0002672700000000, -0.0000353500000000, -0.0002014700000000 ] - [ -0.0000266200000000, -0.0001153100000000, -0.0001340100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1469999000000000 ] - [ -0.0003767700000000, -0.0004163200000000, 0.0054790700000000 ] - [ 0.0005489300000000, -0.0001181300000000, 0.0054790700000000 ] - [ -0.0001721600000000, 0.0005344500000000, 0.0054790700000000 ] - [ -0.0040569300000000, 0.0190158900000000, 0.0461097400000000 ] - [ -0.0144397800000000, -0.0130213400000000, 0.0461097400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0122869700000000 ] - [ 0.0184967000000000, -0.0059945400000000, 0.0461097400000000 ] - [ -0.0000186400000000, 0.0002000100000000, -0.0032360100000000 ] - [ 0.0001825400000000, -0.0000838600000000, -0.0032360100000000 ] - [ -0.0001639000000000, -0.0001161500000000, -0.0032360100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027739100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004418400000000 ] - [ -0.0000584400000000, 0.0001887100000000, -0.0002924800000000 ] - [ -0.0001342100000000, -0.0001449700000000, -0.0002924800000000 ] - [ 0.0001926500000000, -0.0000437500000000, -0.0002924800000000 ] - [ -0.0005898100000000, -0.0006665000000000, -0.0032477500000000 ] - [ 0.0008721100000000, -0.0001775500000000, -0.0032477500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027721200000000 ] - [ -0.0002823000000000, 0.0008440400000000, -0.0032477500000000 ] - [ -0.0004905700000000, 0.0008735500000000, -0.0005261600000000 ] - [ 0.0010018000000000, -0.0000119300000000, -0.0005261600000000 ] - [ -0.0005112300000000, -0.0008616200000000, -0.0005261600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004081100000000 ] - [ 0.0115227300000000, -0.0136909100000000, -0.0024582800000000 ] - [ -0.0176180500000000, -0.0031335200000000, -0.0024582800000000 ] - [ 0.0060953100000000, 0.0168244400000000, -0.0024582800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015504200000000 ] - [ -0.0212937500000000, 0.0035555900000000, -0.0079779800000000 ] - [ 0.0137261100000000, 0.0166631300000000, -0.0079779800000000 ] - [ 0.0075676400000000, -0.0202187200000000, -0.0079779800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018483400000000 ] - [ 0.0000059500000000, 0.0000022300000000, 0.0004818400000000 ] - [ -0.0000049100000000, 0.0000040400000000, 0.0004818400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004439000000000 ] - [ -0.0000010400000000, -0.0000062700000000, 0.0004818400000000 ] - [ 0.0005953300000000, 0.0001377800000000, -0.0035233700000000 ] - [ -0.0004169900000000, 0.0004466800000000, -0.0035233700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038341700000000 ] - [ -0.0001783400000000, -0.0005844600000000, -0.0035233700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029234100000000 ] - [ 0.0000419200000000, -0.0004300100000000, 0.0013058100000000 ] - [ 0.0003514400000000, 0.0002513100000000, 0.0013058100000000 ] - [ -0.0003933600000000, 0.0001787000000000, 0.0013058100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035946500000000 ] - [ -0.0000504800000000, -0.0000205300000000, -0.0034926000000000 ] - [ 0.0000430200000000, -0.0000334500000000, -0.0034926000000000 ] - [ 0.0000074600000000, 0.0000539800000000, -0.0034926000000000 ] - [ 0.0059419900000000, 0.0055232000000000, -0.0266725900000000 ] - [ 0.0013360500000000, 0.0008208800000000, -0.0041864900000000 ] - [ 0.0011168300000000, 0.0036715400000000, -0.0089792500000000 ] - [ 0.0042865900000000, 0.0050573800000000, -0.0061438900000000 ] - [ 0.0018122300000000, -0.0079075200000000, -0.0266725900000000 ] - [ 0.0026212300000000, -0.0028029800000000, -0.0089792500000000 ] - [ 0.0022365200000000, -0.0062409800000000, -0.0061438900000000 ] - [ 0.0000428800000000, -0.0015675000000000, -0.0041864900000000 ] - [ -0.0077542300000000, 0.0023843200000000, -0.0266725900000000 ] - [ -0.0065231100000000, 0.0011836100000000, -0.0061438900000000 ] - [ -0.0013789300000000, 0.0007466100000000, -0.0041864900000000 ] - [ -0.0037380600000000, -0.0008685600000000, -0.0089792500000000 ] - [ -0.0124826400000000, 0.0156410300000000, -0.0327239500000000 ] - [ -0.0053652300000000, -0.0006678300000000, -0.0045891700000000 ] - [ -0.0040982000000000, 0.0009039200000000, -0.0074702600000000 ] - [ 0.0004958700000000, -0.0008929000000000, -0.0029705900000000 ] - [ -0.0073042100000000, -0.0186308000000000, -0.0327239500000000 ] - [ 0.0005253400000000, 0.0008758900000000, -0.0029705900000000 ] - [ 0.0032609700000000, -0.0043125100000000, -0.0045891700000000 ] - [ 0.0012662800000000, -0.0040011100000000, -0.0074702600000000 ] - [ 0.0197868500000000, 0.0029897600000000, -0.0327239500000000 ] - [ 0.0028319200000000, 0.0030971900000000, -0.0074702600000000 ] - [ -0.0010212100000000, 0.0000170100000000, -0.0029705900000000 ] - [ 0.0021042600000000, 0.0049803400000000, -0.0045891700000000 ] - [ 0.0002046300000000, -0.0000152500000000, 0.0001828700000000 ] - [ 0.0002289800000000, -0.0000550000000000, 0.0001992500000000 ] - [ 0.0002139900000000, 0.0000106000000000, 0.0002121800000000 ] - [ 0.0001529600000000, -0.0000037600000000, 0.0001930900000000 ] - [ -0.0000978200000000, -0.0001906200000000, 0.0002121800000000 ] - [ -0.0001155200000000, -0.0001695900000000, 0.0001828700000000 ] - [ -0.0001621200000000, -0.0001708100000000, 0.0001992500000000 ] - [ -0.0000797300000000, -0.0001305900000000, 0.0001930900000000 ] - [ -0.0000668600000000, 0.0002258000000000, 0.0001992500000000 ] - [ -0.0001161700000000, 0.0001800200000000, 0.0002121800000000 ] - [ -0.0000891100000000, 0.0001848400000000, 0.0001828700000000 ] - [ -0.0000732300000000, 0.0001343500000000, 0.0001930900000000 ] - [ 0.0011934000000000, -0.0001551500000000, 0.0018507100000000 ] - [ 0.0017077300000000, -0.0002607300000000, 0.0019082000000000 ] - [ 0.0016306400000000, -0.0001198100000000, 0.0022336200000000 ] - [ 0.0013624600000000, -0.0001315600000000, 0.0018705900000000 ] - [ -0.0004623300000000, 0.0011110900000000, 0.0018507100000000 ] - [ -0.0005673000000000, 0.0012457100000000, 0.0018705900000000 ] - [ -0.0006280600000000, 0.0016093000000000, 0.0019082000000000 ] - [ -0.0007115600000000, 0.0014720800000000, 0.0022336200000000 ] - [ -0.0007310700000000, -0.0009559400000000, 0.0018507100000000 ] - [ -0.0009190800000000, -0.0013522700000000, 0.0022336200000000 ] - [ -0.0007951700000000, -0.0011141500000000, 0.0018705900000000 ] - [ -0.0010796600000000, -0.0013485700000000, 0.0019082000000000 ] - [ 0.0006885600000000, 0.0003702400000000, -0.0002906100000000 ] - [ -0.0008058000000000, -0.0014125400000000, 0.0015349100000000 ] - [ 0.0005253500000000, 0.0004308800000000, -0.0001708600000000 ] - [ 0.0001042800000000, 0.0002620900000000, -0.0003374700000000 ] - [ 0.0001104800000000, -0.0006704100000000, -0.0001708600000000 ] - [ -0.0000236400000000, -0.0007814300000000, -0.0002906100000000 ] - [ -0.0008203900000000, 0.0014041100000000, 0.0015349100000000 ] - [ 0.0001748400000000, -0.0002213500000000, -0.0003374700000000 ] - [ 0.0016261900000000, 0.0000084300000000, 0.0015349100000000 ] - [ -0.0006358300000000, 0.0002395300000000, -0.0001708600000000 ] - [ -0.0006649200000000, 0.0004111900000000, -0.0002906100000000 ] - [ -0.0002791200000000, -0.0000407400000000, -0.0003374700000000 ] - [ 0.0016477300000000, -0.0000954700000000, 0.0021043700000000 ] - [ 0.0013814900000000, -0.0001157200000000, 0.0019705200000000 ] - [ 0.0014277900000000, 0.0000117000000000, 0.0019191000000000 ] - [ 0.0014335700000000, -0.0003702000000000, 0.0019002900000000 ] - [ -0.0005905300000000, 0.0012542600000000, 0.0019705200000000 ] - [ -0.0007240200000000, 0.0012306500000000, 0.0019191000000000 ] - [ -0.0007411800000000, 0.0014747100000000, 0.0021043700000000 ] - [ -0.0003961800000000, 0.0014266100000000, 0.0019002900000000 ] - [ -0.0007037700000000, -0.0012423500000000, 0.0019191000000000 ] - [ -0.0009065500000000, -0.0013792400000000, 0.0021043700000000 ] - [ -0.0007909600000000, -0.0011385400000000, 0.0019705200000000 ] - [ -0.0010373900000000, -0.0010564000000000, 0.0019002900000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000200706, 0.0000000000000000 ] forces: - [ 0.0140962700000000, -0.0056970000000000, -0.0130256800000000 ] - [ 0.0113027900000000, 0.0247018600000000, 0.0162481600000000 ] - [ -0.0135538400000000, 0.0071021400000000, -0.0075105900000000 ] - [ 0.0056081500000000, -0.0030584900000000, -0.0014126100000000 ] - [ -0.0146163400000000, -0.0109722600000000, -0.0061284400000000 ] - [ 0.0043903900000000, 0.0021099300000000, 0.0014123900000000 ] - [ 0.0171352800000000, -0.0316016600000000, 0.0225951200000000 ] - [ 0.0191055500000000, 0.0062910400000000, -0.0123096000000000 ] - [ -0.0008734200000000, 0.0002419800000000, -0.0014127500000000 ] - [ 0.0010746700000000, -0.0005311300000000, -0.0014533700000000 ] - [ -0.0003490800000000, -0.0006312000000000, -0.0017712200000000 ] - [ 0.0002874000000000, 0.0006471300000000, -0.0010146700000000 ] - [ 0.0001618500000000, -0.0003525800000000, 0.0018274600000000 ] - [ -0.0002048200000000, 0.0005651100000000, 0.0008131000000000 ] - [ -0.0008191300000000, -0.0002002000000000, 0.0015936500000000 ] - [ 0.0008054300000000, 0.0003393000000000, 0.0014128500000000 ] - [ -0.0000111000000000, 0.0000210400000000, -0.0014159200000000 ] - [ 0.0000194900000000, 0.0000306500000000, -0.0014174900000000 ] - [ -0.0000291400000000, -0.0000336900000000, -0.0014155900000000 ] - [ 0.0000309200000000, -0.0000211100000000, -0.0014262800000000 ] - [ -0.0000239700000000, -0.0000319100000000, 0.0014114300000000 ] - [ 0.0000068400000000, -0.0000053800000000, 0.0014627500000000 ] - [ -0.0000087300000000, 0.0000166900000000, 0.0013719700000000 ] - [ 0.0000228800000000, 0.0000166100000000, 0.0014056600000000 ] - [ -0.0849725500000000, -0.0000244400000000, 0.0033450600000000 ] - [ 0.0076464400000000, 0.0008222700000000, 0.0028487400000000 ] - [ 0.0022224500000000, -0.0039323300000000, 0.0013903400000000 ] - [ 0.0008099900000000, 0.0031149300000000, 0.0017490000000000 ] - [ -0.0040009800000000, 0.0000005100000000, -0.0019899600000000 ] - [ 0.0037047100000000, 0.0002127500000000, -0.0022372600000000 ] - [ -0.0004008600000000, -0.0025778600000000, -0.0018361400000000 ] - [ -0.0007733500000000, 0.0023694500000000, -0.0018947500000000 ] - [ -0.0000062200000000, -0.0000405900000000, 0.0019879300000000 ] - [ -0.0000070500000000, 0.0000753600000000, 0.0019864000000000 ] - [ 0.0000089800000000, -0.0000263300000000, 0.0019373800000000 ] - [ -0.0000093500000000, -0.0000168300000000, 0.0020547800000000 ] - [ -0.0002033200000000, 0.0000326000000000, -0.0016213300000000 ] - [ 0.0001345600000000, 0.0000029300000000, -0.0019892400000000 ] - [ -0.0001479700000000, -0.0000585700000000, -0.0044313000000000 ] - [ -0.0001027800000000, 0.0000279900000000, 0.0000823800000000 ] - [ 0.0000133600000000, 0.0000255800000000, 0.0019430300000000 ] - [ -0.0000084200000000, 0.0000348700000000, 0.0020852500000000 ] - [ -0.0000059700000000, 0.0000122900000000, 0.0019406600000000 ] - [ -0.0000039000000000, -0.0000768400000000, 0.0019930200000000 ] - [ 0.0000025400000000, 0.0000006800000000, -0.0019932400000000 ] - [ 0.0000004100000000, 0.0000011000000000, -0.0019961900000000 ] - [ 0.0000011300000000, -0.0000018500000000, -0.0019935800000000 ] - [ -0.0000019000000000, -0.0000012800000000, -0.0019899000000000 ] - [ -0.0016167000000000, 0.0028585400000000, -0.0012104600000000 ] - [ 0.0039524800000000, -0.0048418700000000, -0.0015169700000000 ] - [ 0.0150317200000000, 0.0064707300000000, -0.0050744100000000 ] - [ -0.0071802700000000, 0.0022626600000000, 0.0001842100000000 ] - [ 0.0195792200000000, -0.0038709500000000, -0.0052581600000000 ] - [ -0.0049775300000000, -0.0028119700000000, -0.0008751800000000 ] - [ 0.0031647800000000, 0.0066107100000000, -0.0002187500000000 ] - [ -0.0026305200000000, -0.0036504100000000, -0.0013321900000000 ] - [ -0.0087185300000000, 0.0006760100000000, -0.0008834500000000 ] - [ 0.0220871100000000, 0.0057126600000000, 0.0064018000000000 ] - [ -0.0007136200000000, -0.0023883700000000, -0.0005629200000000 ] - [ -0.0020963700000000, 0.0037265700000000, -0.0014860200000000 ] - [ 0.0014119700000000, 0.0002314500000000, 0.0047867900000000 ] - [ -0.0043686000000000, -0.0006670300000000, -0.0041752000000000 ] - [ 0.0021333700000000, -0.0022322800000000, 0.0016091900000000 ] - [ 0.0017908700000000, 0.0025541800000000, 0.0025784000000000 ] - [ -0.0007415200000000, 0.0037511300000000, 0.0035525200000000 ] - [ -0.0031200400000000, -0.0049892700000000, -0.0017123200000000 ] - [ 0.0062164900000000, 0.0042746900000000, -0.0010985100000000 ] - [ -0.0038739700000000, 0.0010131700000000, 0.0025699900000000 ] - [ -0.0044597100000000, -0.0008561600000000, 0.0028368900000000 ] - [ 0.0057435900000000, -0.0036894600000000, -0.0009378000000000 ] - [ -0.0003040100000000, -0.0033724600000000, 0.0033306600000000 ] - [ -0.0039497000000000, 0.0049031700000000, -0.0024235600000000 ] - [ 0.0006880000000000, 0.0006334300000000, -0.0009635900000000 ] - [ 0.0003561100000000, 0.0004982900000000, -0.0007450700000000 ] - [ 0.0007243700000000, 0.0005413300000000, -0.0009025700000000 ] - [ 0.0003940600000000, 0.0006278800000000, -0.0009259500000000 ] - [ 0.0003634700000000, -0.0007158200000000, -0.0008550200000000 ] - [ 0.0001574800000000, -0.0007314700000000, -0.0008844200000000 ] - [ 0.0001002800000000, -0.0007164900000000, -0.0007907400000000 ] - [ 0.0004044500000000, -0.0008617600000000, -0.0010543700000000 ] - [ -0.0006257600000000, 0.0001650700000000, -0.0008337400000000 ] - [ -0.0009241800000000, 0.0001889000000000, -0.0009479300000000 ] - [ -0.0007740100000000, 0.0003432300000000, -0.0008602400000000 ] - [ -0.0007891800000000, -0.0001037700000000, -0.0008695000000000 ] - [ 0.0008602900000000, 0.0000741200000000, 0.0009159600000000 ] - [ 0.0007805000000000, -0.0004131000000000, 0.0009228600000000 ] - [ 0.0019137500000000, -0.0004399000000000, 0.0013728200000000 ] - [ -0.0005452100000000, -0.0000212800000000, -0.0002313100000000 ] - [ -0.0004081400000000, 0.0007365300000000, 0.0008192000000000 ] - [ 0.0001410300000000, 0.0006715300000000, 0.0006955700000000 ] - [ 0.0002932500000000, -0.0003500700000000, -0.0003209500000000 ] - [ -0.0009041000000000, 0.0019032500000000, 0.0021374300000000 ] - [ 0.0004212200000000, -0.0001134000000000, 0.0005756700000000 ] - [ -0.0013787000000000, -0.0014195200000000, 0.0020595700000000 ] - [ -0.0004094900000000, -0.0005819100000000, 0.0009163700000000 ] - [ -0.0006566900000000, -0.0005302000000000, 0.0007591400000000 ] - [ 0.0005567600000000, 0.0006294600000000, -0.0009249700000000 ] - [ 0.0004806200000000, 0.0005674600000000, -0.0009325700000000 ] - [ 0.0005518000000000, 0.0006070500000000, -0.0009018600000000 ] - [ 0.0005257900000000, 0.0005864600000000, -0.0008927800000000 ] - [ 0.0002417600000000, -0.0007092700000000, -0.0008663900000000 ] - [ 0.0002536400000000, -0.0007410000000000, -0.0009303700000000 ] - [ 0.0002395900000000, -0.0007383300000000, -0.0008895800000000 ] - [ 0.0002750500000000, -0.0008183200000000, -0.0009391500000000 ] - [ -0.0007790900000000, 0.0001596200000000, -0.0009402400000000 ] - [ -0.0008091200000000, 0.0001507200000000, -0.0009477400000000 ] - [ -0.0007635200000000, 0.0001696900000000, -0.0008603300000000 ] - [ -0.0007689900000000, 0.0001491400000000, -0.0009021100000000 ] - [ 0.0007755400000000, -0.0001610000000000, 0.0008898600000000 ] - [ 0.0007722300000000, -0.0001719000000000, 0.0008756100000000 ] - [ 0.0007851400000000, -0.0001571500000000, 0.0008937300000000 ] - [ 0.0007734600000000, -0.0001660900000000, 0.0008855700000000 ] - [ -0.0002497900000000, 0.0007603800000000, 0.0008845600000000 ] - [ -0.0002382600000000, 0.0007635700000000, 0.0008910600000000 ] - [ -0.0002547700000000, 0.0007510700000000, 0.0008934100000000 ] - [ -0.0002430400000000, 0.0007462800000000, 0.0008780600000000 ] - [ -0.0005324400000000, -0.0005844200000000, 0.0008870200000000 ] - [ -0.0005410100000000, -0.0005884200000000, 0.0008903000000000 ] - [ -0.0005214300000000, -0.0005972400000000, 0.0008853200000000 ] - [ -0.0005315300000000, -0.0005913400000000, 0.0008884300000000 ]- atom: 25 displacement: [ -0.0100000000000000, -0.0000000000200706, 0.0000000000000000 ] forces: - [ -0.0141998600000000, 0.0056089500000000, 0.0101778100000000 ] - [ -0.0113919100000000, -0.0248538000000000, -0.0192148500000000 ] - [ 0.0136563100000000, -0.0071760900000000, 0.0047497200000000 ] - [ -0.0056336800000000, 0.0030903600000000, -0.0014169300000000 ] - [ 0.0147308600000000, 0.0111037400000000, 0.0090438800000000 ] - [ -0.0044060800000000, -0.0021353200000000, 0.0014127800000000 ] - [ -0.0172748900000000, 0.0318232700000000, -0.0199782000000000 ] - [ -0.0192257000000000, -0.0061723600000000, 0.0150993100000000 ] - [ 0.0008849300000000, -0.0002470200000000, -0.0014163600000000 ] - [ -0.0010865300000000, 0.0005374700000000, -0.0013686200000000 ] - [ 0.0003467900000000, 0.0006374600000000, -0.0010582700000000 ] - [ -0.0002783100000000, -0.0006552800000000, -0.0018124700000000 ] - [ -0.0001627800000000, 0.0003511400000000, 0.0009934500000000 ] - [ 0.0002041400000000, -0.0005688000000000, 0.0020162200000000 ] - [ 0.0008142600000000, 0.0002099100000000, 0.0012356600000000 ] - [ -0.0008082400000000, -0.0003351400000000, 0.0014141200000000 ] - [ 0.0000102000000000, -0.0000221200000000, -0.0014228700000000 ] - [ -0.0000215100000000, -0.0000303000000000, -0.0014203200000000 ] - [ 0.0000305600000000, 0.0000315400000000, -0.0014258800000000 ] - [ -0.0000300900000000, 0.0000204700000000, -0.0014137800000000 ] - [ 0.0000206500000000, 0.0000355700000000, 0.0014143700000000 ] - [ -0.0000038300000000, 0.0000099900000000, 0.0013629500000000 ] - [ 0.0000075200000000, -0.0000192900000000, 0.0014569900000000 ] - [ -0.0000203300000000, -0.0000168900000000, 0.0014212600000000 ] - [ 0.0871644400000000, -0.0000219700000000, 0.0033758100000000 ] - [ -0.0076510700000000, -0.0008239300000000, 0.0011529900000000 ] - [ -0.0022447900000000, 0.0039564000000000, 0.0026064600000000 ] - [ -0.0008182100000000, -0.0031281200000000, 0.0022435900000000 ] - [ 0.0040179500000000, 0.0000000200000000, -0.0019868900000000 ] - [ -0.0037200300000000, -0.0002131500000000, -0.0017404400000000 ] - [ 0.0004006600000000, 0.0025995200000000, -0.0021451000000000 ] - [ 0.0007716800000000, -0.0023817100000000, -0.0020878300000000 ] - [ 0.0000059400000000, 0.0000342400000000, 0.0020030800000000 ] - [ 0.0000040000000000, -0.0000809100000000, 0.0019940600000000 ] - [ -0.0000125600000000, 0.0000216100000000, 0.0020519300000000 ] - [ 0.0000087000000000, 0.0000125800000000, 0.0019339600000000 ] - [ 0.0002050600000000, -0.0000267900000000, -0.0023791000000000 ] - [ -0.0001333900000000, 0.0000015700000000, -0.0019925100000000 ] - [ 0.0001598600000000, 0.0000602600000000, 0.0004687000000000 ] - [ 0.0000999900000000, -0.0000304200000000, -0.0040733000000000 ] - [ -0.0000105100000000, -0.0000276300000000, 0.0020397500000000 ] - [ 0.0000113400000000, -0.0000359500000000, 0.0018932300000000 ] - [ 0.0000070800000000, -0.0000138300000000, 0.0020444200000000 ] - [ 0.0000067800000000, 0.0000770100000000, 0.0019917000000000 ] - [ -0.0000010300000000, -0.0000011100000000, -0.0019985800000000 ] - [ 0.0000020200000000, 0.0000002700000000, -0.0019932500000000 ] - [ 0.0000005100000000, -0.0000000900000000, -0.0019953100000000 ] - [ 0.0000033300000000, -0.0000002900000000, -0.0019965400000000 ] - [ 0.0026950500000000, -0.0016826400000000, -0.0005574300000000 ] - [ -0.0029306500000000, 0.0060652900000000, -0.0002522800000000 ] - [ -0.0137321600000000, -0.0046865300000000, 0.0028063900000000 ] - [ 0.0082669000000000, -0.0011098800000000, -0.0019367800000000 ] - [ -0.0188612800000000, 0.0017058500000000, 0.0029588700000000 ] - [ 0.0054892300000000, 0.0013253100000000, -0.0008799700000000 ] - [ -0.0026937600000000, -0.0081686000000000, -0.0015536000000000 ] - [ 0.0031426100000000, 0.0021494000000000, -0.0004334800000000 ] - [ 0.0071431300000000, -0.0003643100000000, -0.0008244000000000 ] - [ -0.0260583400000000, -0.0054490700000000, -0.0097395400000000 ] - [ -0.0008442200000000, 0.0027398400000000, -0.0012127700000000 ] - [ 0.0005564800000000, -0.0034301200000000, -0.0002775100000000 ] - [ 0.0001489600000000, -0.0005457700000000, -0.0029779100000000 ] - [ 0.0059518600000000, 0.0003572200000000, 0.0060108000000000 ] - [ -0.0005727700000000, 0.0019322700000000, 0.0002072200000000 ] - [ -0.0002341800000000, -0.0028865000000000, -0.0007673200000000 ] - [ 0.0002534000000000, -0.0022600100000000, -0.0017629100000000 ] - [ 0.0026206200000000, 0.0065359700000000, 0.0035486400000000 ] - [ -0.0067670400000000, -0.0027971600000000, 0.0029496200000000 ] - [ 0.0033848300000000, 0.0004913200000000, -0.0007616700000000 ] - [ 0.0034294900000000, -0.0003343300000000, -0.0010246500000000 ] - [ -0.0068336700000000, 0.0025241200000000, 0.0027839700000000 ] - [ -0.0007415800000000, 0.0021991600000000, -0.0015343600000000 ] - [ 0.0029140700000000, -0.0061339300000000, 0.0042639500000000 ] - [ 0.0003689400000000, 0.0005514500000000, -0.0008089000000000 ] - [ 0.0007056600000000, 0.0006914500000000, -0.0010326000000000 ] - [ 0.0003363700000000, 0.0006488800000000, -0.0008732500000000 ] - [ 0.0006680300000000, 0.0005597500000000, -0.0008490800000000 ] - [ 0.0001303600000000, -0.0007931800000000, -0.0009176300000000 ] - [ 0.0003448300000000, -0.0007797200000000, -0.0008890200000000 ] - [ 0.0003996900000000, -0.0007995000000000, -0.0009877500000000 ] - [ 0.0000924600000000, -0.0006505200000000, -0.0007196500000000 ] - [ -0.0009300400000000, 0.0001612400000000, -0.0009377900000000 ] - [ -0.0006336200000000, 0.0001349300000000, -0.0008267600000000 ] - [ -0.0007841400000000, -0.0000218300000000, -0.0009126300000000 ] - [ -0.0007670500000000, 0.0004295700000000, -0.0009021300000000 ] - [ 0.0007079300000000, -0.0004047900000000, 0.0008656300000000 ] - [ 0.0007733300000000, 0.0000905100000000, 0.0008471500000000 ] - [ -0.0003778800000000, 0.0001214300000000, 0.0003810000000000 ] - [ 0.0021148500000000, -0.0003094700000000, 0.0020114200000000 ] - [ -0.0000858100000000, 0.0007772200000000, 0.0009543500000000 ] - [ -0.0006406600000000, 0.0008409200000000, 0.0010791600000000 ] - [ -0.0007921700000000, 0.0018584300000000, 0.0020894800000000 ] - [ 0.0004127300000000, -0.0003934800000000, -0.0003698300000000 ] - [ -0.0014748800000000, -0.0010644600000000, 0.0012053500000000 ] - [ 0.0003247600000000, 0.0002440700000000, -0.0002988800000000 ] - [ -0.0006557000000000, -0.0006031300000000, 0.0008597700000000 ] - [ -0.0004097500000000, -0.0006626700000000, 0.0010260700000000 ] - [ 0.0004992800000000, 0.0005672900000000, -0.0008994400000000 ] - [ 0.0005762000000000, 0.0006272500000000, -0.0008908400000000 ] - [ 0.0005057900000000, 0.0005877200000000, -0.0009210800000000 ] - [ 0.0005275700000000, 0.0006094500000000, -0.0009274900000000 ] - [ 0.0002658500000000, -0.0008037100000000, -0.0009564500000000 ] - [ 0.0002533900000000, -0.0007735400000000, -0.0008953900000000 ] - [ 0.0002665400000000, -0.0007740200000000, -0.0009322300000000 ] - [ 0.0002334900000000, -0.0006920900000000, -0.0008799600000000 ] - [ -0.0007801900000000, 0.0001573100000000, -0.0008795800000000 ] - [ -0.0007527500000000, 0.0001674000000000, -0.0008734900000000 ] - [ -0.0008014000000000, 0.0001472100000000, -0.0009633400000000 ] - [ -0.0007894800000000, 0.0001650600000000, -0.0009168700000000 ] - [ 0.0007805600000000, -0.0001656700000000, 0.0008826800000000 ] - [ 0.0007830100000000, -0.0001549100000000, 0.0008972600000000 ] - [ 0.0007715800000000, -0.0001724900000000, 0.0008827200000000 ] - [ 0.0007820600000000, -0.0001616200000000, 0.0008850300000000 ] - [ -0.0002437000000000, 0.0007506300000000, 0.0008886500000000 ] - [ -0.0002550500000000, 0.0007534600000000, 0.0008881000000000 ] - [ -0.0002401900000000, 0.0007614900000000, 0.0008802100000000 ] - [ -0.0002500700000000, 0.0007652600000000, 0.0008935900000000 ] - [ -0.0005355700000000, -0.0006009000000000, 0.0008908100000000 ] - [ -0.0005213300000000, -0.0005963200000000, 0.0008851200000000 ] - [ -0.0005399800000000, -0.0005849700000000, 0.0008899300000000 ] - [ -0.0005310700000000, -0.0005883500000000, 0.0008848600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0103778500000000, 0.0036731500000000, 0.0030572600000000 ] - [ 0.0083699600000000, 0.0071509100000000, 0.0030572600000000 ] - [ 0.0020078800000000, -0.0108240500000000, 0.0030572600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009852100000000 ] - [ 0.0034152000000000, 0.0148567400000000, 0.0073501800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012525700000000 ] - [ 0.0111587200000000, -0.0103860200000000, 0.0073501800000000 ] - [ -0.0145739100000000, -0.0044707200000000, 0.0073501800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035495900000000 ] - [ -0.0005351300000000, -0.0013557500000000, -0.0007130600000000 ] - [ 0.0014416800000000, 0.0002144400000000, -0.0007130600000000 ] - [ -0.0009065500000000, 0.0011413100000000, -0.0007130600000000 ] - [ 0.0016936100000000, -0.0009636200000000, 0.0029602400000000 ] - [ -0.0016813200000000, -0.0009849000000000, 0.0029602400000000 ] - [ -0.0000122900000000, 0.0019485200000000, 0.0029602400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032749400000000 ] - [ -0.0000009200000000, 0.0000439600000000, 0.0001112000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001480600000000 ] - [ 0.0000385300000000, -0.0000211800000000, 0.0001112000000000 ] - [ -0.0000376100000000, -0.0000227800000000, 0.0001112000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030346800000000 ] - [ -0.0000151500000000, -0.0000535700000000, 0.0029292000000000 ] - [ 0.0000539600000000, 0.0000136700000000, 0.0029292000000000 ] - [ -0.0000388200000000, 0.0000399000000000, 0.0029292000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1248602600000000 ] - [ 0.0008395000000000, 0.0002092200000000, -0.0018036200000000 ] - [ -0.0006009400000000, 0.0006224200000000, -0.0018036200000000 ] - [ -0.0002385600000000, -0.0008316400000000, -0.0018036200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049961100000000 ] - [ -0.0002430300000000, -0.0000299500000000, -0.0008508900000000 ] - [ 0.0001474500000000, -0.0001955000000000, -0.0008508900000000 ] - [ 0.0000955800000000, 0.0002254500000000, -0.0008508900000000 ] - [ -0.0000522000000000, -0.0000869700000000, 0.0034119900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031896400000000 ] - [ -0.0000492200000000, 0.0000886900000000, 0.0034119900000000 ] - [ 0.0001014200000000, -0.0000017200000000, 0.0034119900000000 ] - [ 0.0003840600000000, -0.0026316200000000, -0.0000341400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043677400000000 ] - [ -0.0024710800000000, 0.0009832000000000, -0.0000341400000000 ] - [ 0.0020870200000000, 0.0016484200000000, -0.0000341400000000 ] - [ -0.0000557900000000, 0.0000392200000000, 0.0034138200000000 ] - [ 0.0000618600000000, 0.0000287000000000, 0.0034138200000000 ] - [ -0.0000060700000000, -0.0000679200000000, 0.0034138200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031898200000000 ] - [ 0.0000037300000000, -0.0000001300000000, -0.0006189300000000 ] - [ -0.0000019800000000, -0.0000031700000000, -0.0006189300000000 ] - [ -0.0000017500000000, 0.0000033000000000, -0.0006189300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006443900000000 ] - [ 0.0018309400000000, -0.0015998100000000, 0.0005215800000000 ] - [ -0.0008226700000000, -0.0019561900000000, 0.0008381100000000 ] - [ -0.0087251900000000, -0.0199926600000000, 0.0294307900000000 ] - [ -0.0028267200000000, 0.0006627600000000, 0.0006285400000000 ] - [ -0.0129515600000000, 0.0175525700000000, 0.0294307900000000 ] - [ -0.0023009500000000, -0.0007857300000000, 0.0005215800000000 ] - [ -0.0012827700000000, 0.0016905400000000, 0.0008381100000000 ] - [ 0.0019873300000000, 0.0021166300000000, 0.0006285400000000 ] - [ 0.0021054400000000, 0.0002656400000000, 0.0008381100000000 ] - [ 0.0216767500000000, 0.0024400900000000, 0.0294307900000000 ] - [ 0.0004700100000000, 0.0023855400000000, 0.0005215800000000 ] - [ 0.0008394000000000, -0.0027793900000000, 0.0006285400000000 ] - [ 0.0028705500000000, -0.0007897400000000, -0.0016260200000000 ] - [ 0.0007999700000000, 0.0000185200000000, 0.0014038000000000 ] - [ -0.0004558300000000, 0.0008794300000000, 0.0005157000000000 ] - [ -0.0003984900000000, -0.0013096300000000, 0.0002210800000000 ] - [ -0.0004160200000000, 0.0006835300000000, 0.0014038000000000 ] - [ -0.0005336900000000, -0.0008344700000000, 0.0005157000000000 ] - [ -0.0007513400000000, 0.0028808300000000, -0.0016260200000000 ] - [ 0.0013334100000000, 0.0003097100000000, 0.0002210800000000 ] - [ 0.0009895200000000, -0.0000449500000000, 0.0005157000000000 ] - [ -0.0021192000000000, -0.0020911000000000, -0.0016260200000000 ] - [ -0.0003839500000000, -0.0007020500000000, 0.0014038000000000 ] - [ -0.0009349300000000, 0.0009999100000000, 0.0002210800000000 ] - [ 0.0003641700000000, 0.0014618400000000, -0.0019839500000000 ] - [ 0.0010051200000000, 0.0012783900000000, -0.0018090300000000 ] - [ 0.0008742800000000, 0.0007295800000000, -0.0017562500000000 ] - [ 0.0010374000000000, 0.0010751000000000, -0.0018941800000000 ] - [ 0.0010839000000000, -0.0010463000000000, -0.0019839500000000 ] - [ 0.0001946900000000, -0.0011219400000000, -0.0017562500000000 ] - [ 0.0004123700000000, -0.0014359700000000, -0.0018941800000000 ] - [ 0.0006045600000000, -0.0015096500000000, -0.0018090300000000 ] - [ -0.0014480800000000, -0.0004155400000000, -0.0019839500000000 ] - [ -0.0014497700000000, 0.0003608600000000, -0.0018941800000000 ] - [ -0.0016096800000000, 0.0002312700000000, -0.0018090300000000 ] - [ -0.0010689800000000, 0.0003923600000000, -0.0017562500000000 ] - [ -0.0005973000000000, 0.0000434300000000, -0.0000313900000000 ] - [ 0.0019668400000000, -0.0001818000000000, 0.0019519200000000 ] - [ 0.0011380700000000, -0.0007548500000000, -0.0007080500000000 ] - [ -0.0012452000000000, 0.0003449100000000, -0.0009852700000000 ] - [ -0.0008259700000000, 0.0017942300000000, 0.0019519200000000 ] - [ 0.0000846800000000, 0.0013630200000000, -0.0007080500000000 ] - [ 0.0002610400000000, -0.0005389900000000, -0.0000313900000000 ] - [ 0.0003239000000000, -0.0012508300000000, -0.0009852700000000 ] - [ -0.0012227500000000, -0.0006081700000000, -0.0007080500000000 ] - [ 0.0003362600000000, 0.0004955600000000, -0.0000313900000000 ] - [ -0.0011408600000000, -0.0016124300000000, 0.0019519200000000 ] - [ 0.0009213000000000, 0.0009059200000000, -0.0009852700000000 ] - [ 0.0008055700000000, 0.0011362000000000, -0.0019079800000000 ] - [ 0.0008442300000000, 0.0011658100000000, -0.0018787600000000 ] - [ 0.0007905200000000, 0.0010910000000000, -0.0018141300000000 ] - [ 0.0008720400000000, 0.0011856000000000, -0.0019284000000000 ] - [ 0.0005811900000000, -0.0012657500000000, -0.0019079800000000 ] - [ 0.0005495800000000, -0.0012301100000000, -0.0018141300000000 ] - [ 0.0005907400000000, -0.0013480000000000, -0.0019284000000000 ] - [ 0.0005875000000000, -0.0013140300000000, -0.0018787600000000 ] - [ -0.0013867600000000, 0.0001295500000000, -0.0019079800000000 ] - [ -0.0014627800000000, 0.0001624100000000, -0.0019284000000000 ] - [ -0.0014317400000000, 0.0001482200000000, -0.0018787600000000 ] - [ -0.0013401000000000, 0.0001391100000000, -0.0018141300000000 ] - [ 0.0001588900000000, -0.0001919400000000, -0.0000806300000000 ] - [ 0.0001526100000000, -0.0001703900000000, -0.0000870500000000 ] - [ 0.0001551100000000, -0.0001810700000000, -0.0000809000000000 ] - [ 0.0001694200000000, -0.0001758600000000, -0.0000787400000000 ] - [ 0.0000867800000000, 0.0002335700000000, -0.0000806300000000 ] - [ 0.0000675900000000, 0.0002346600000000, -0.0000787400000000 ] - [ 0.0000712500000000, 0.0002173600000000, -0.0000870500000000 ] - [ 0.0000792600000000, 0.0002248700000000, -0.0000809000000000 ] - [ -0.0002456700000000, -0.0000416300000000, -0.0000806300000000 ] - [ -0.0002343700000000, -0.0000437900000000, -0.0000809000000000 ] - [ -0.0002370100000000, -0.0000587900000000, -0.0000787400000000 ] - [ -0.0002238600000000, -0.0000469700000000, -0.0000870500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0103921100000000, -0.0037257600000000, -0.0058747700000000 ] - [ -0.0084226500000000, -0.0071369500000000, -0.0058747700000000 ] - [ -0.0019694500000000, 0.0108627000000000, -0.0058747700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018716000000000 ] - [ -0.0033585900000000, -0.0149336800000000, -0.0045791200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015261500000000 ] - [ -0.0112536500000000, 0.0103754700000000, -0.0045791200000000 ] - [ 0.0146122400000000, 0.0045582100000000, -0.0045791200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062453100000000 ] - [ 0.0005300000000000, 0.0013396100000000, -0.0020963800000000 ] - [ -0.0014251400000000, -0.0002108200000000, -0.0020963800000000 ] - [ 0.0008951400000000, -0.0011288000000000, -0.0020963800000000 ] - [ -0.0016467900000000, 0.0009251600000000, -0.0001098500000000 ] - [ 0.0016246100000000, 0.0009635900000000, -0.0001098500000000 ] - [ 0.0000221900000000, -0.0018887400000000, -0.0001098500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004144300000000 ] - [ 0.0000015700000000, -0.0000458200000000, -0.0029195400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029509200000000 ] - [ -0.0000404700000000, 0.0000215500000000, -0.0029195400000000 ] - [ 0.0000388900000000, 0.0000242700000000, -0.0029195400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001899500000000 ] - [ 0.0000185000000000, 0.0000664500000000, -0.0000812300000000 ] - [ -0.0000668000000000, -0.0000172000000000, -0.0000812300000000 ] - [ 0.0000483000000000, -0.0000492500000000, -0.0000812300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1295931900000000 ] - [ -0.0008623000000000, -0.0002078700000000, 0.0057108000000000 ] - [ 0.0006111700000000, -0.0006428300000000, 0.0057108000000000 ] - [ 0.0002511200000000, 0.0008507100000000, 0.0057108000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0090436600000000 ] - [ 0.0002567000000000, 0.0000335800000000, -0.0030925900000000 ] - [ -0.0001574300000000, 0.0002055200000000, -0.0030925900000000 ] - [ -0.0000992700000000, -0.0002391000000000, -0.0030925900000000 ] - [ 0.0000517100000000, 0.0000788500000000, 0.0005971000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008182500000000 ] - [ 0.0000424300000000, -0.0000842100000000, 0.0005971000000000 ] - [ -0.0000941400000000, 0.0000053600000000, 0.0005971000000000 ] - [ -0.0003689100000000, 0.0025928800000000, -0.0039267100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003471200000000 ] - [ 0.0024299500000000, -0.0009769500000000, -0.0039267100000000 ] - [ -0.0020610400000000, -0.0016159200000000, -0.0039267100000000 ] - [ 0.0000545900000000, -0.0000388100000000, 0.0005885600000000 ] - [ -0.0000609000000000, -0.0000278800000000, 0.0005885600000000 ] - [ 0.0000063100000000, 0.0000666800000000, 0.0005885600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008236500000000 ] - [ -0.0000092900000000, 0.0000010500000000, -0.0033399500000000 ] - [ 0.0000055500000000, 0.0000075200000000, -0.0033399500000000 ] - [ 0.0000037400000000, -0.0000085700000000, -0.0033399500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033218300000000 ] - [ -0.0007843600000000, 0.0027527800000000, -0.0022439000000000 ] - [ 0.0018229500000000, 0.0031042700000000, -0.0025247100000000 ] - [ 0.0101896900000000, 0.0219467000000000, -0.0313733500000000 ] - [ 0.0038683000000000, 0.0004908500000000, -0.0023426200000000 ] - [ 0.0139115500000000, -0.0197978800000000, -0.0313733500000000 ] - [ 0.0027761500000000, -0.0006971100000000, -0.0022439000000000 ] - [ 0.0017769000000000, -0.0031308500000000, -0.0025247100000000 ] - [ -0.0015090600000000, -0.0035954700000000, -0.0023426200000000 ] - [ -0.0035998500000000, 0.0000265800000000, -0.0025247100000000 ] - [ -0.0241012400000000, -0.0021488200000000, -0.0313733500000000 ] - [ -0.0019917900000000, -0.0020556700000000, -0.0022439000000000 ] - [ -0.0023592400000000, 0.0031046200000000, -0.0023426200000000 ] - [ -0.0013803300000000, 0.0004855600000000, 0.0034375400000000 ] - [ 0.0007096800000000, -0.0003382100000000, 0.0003356900000000 ] - [ 0.0020189600000000, -0.0011745200000000, 0.0012980200000000 ] - [ 0.0019480100000000, 0.0009826100000000, 0.0015813700000000 ] - [ -0.0000619400000000, 0.0007837000000000, 0.0003356900000000 ] - [ 0.0000076800000000, 0.0023357300000000, 0.0012980200000000 ] - [ 0.0002696600000000, -0.0014381800000000, 0.0034375400000000 ] - [ -0.0018249800000000, 0.0011957200000000, 0.0015813700000000 ] - [ -0.0020266400000000, -0.0011612100000000, 0.0012980200000000 ] - [ 0.0011106800000000, 0.0009526200000000, 0.0034375400000000 ] - [ -0.0006477300000000, -0.0004455000000000, 0.0003356900000000 ] - [ -0.0001230400000000, -0.0021783400000000, 0.0015813700000000 ] - [ 0.0006780300000000, -0.0002636700000000, 0.0002002800000000 ] - [ 0.0000616600000000, -0.0000874700000000, 0.0000220700000000 ] - [ 0.0001830700000000, 0.0004448300000000, -0.0000178900000000 ] - [ 0.0000264400000000, 0.0001137400000000, 0.0001102900000000 ] - [ -0.0005673600000000, -0.0004553600000000, 0.0002002800000000 ] - [ 0.0002937000000000, -0.0003809600000000, -0.0000178900000000 ] - [ 0.0000852900000000, -0.0000797700000000, 0.0001102900000000 ] - [ -0.0001065800000000, -0.0000096700000000, 0.0000220700000000 ] - [ -0.0001106800000000, 0.0007190300000000, 0.0002002800000000 ] - [ -0.0001117200000000, -0.0000339800000000, 0.0001102900000000 ] - [ 0.0000449200000000, 0.0000971400000000, 0.0000220700000000 ] - [ -0.0004767700000000, -0.0000638700000000, -0.0000178900000000 ] - [ 0.0021160400000000, -0.0003577800000000, 0.0017802000000000 ] - [ -0.0003970000000000, -0.0001358000000000, -0.0001687700000000 ] - [ 0.0004191000000000, 0.0004145200000000, 0.0024276600000000 ] - [ 0.0027562700000000, -0.0006589000000000, 0.0027105900000000 ] - [ 0.0003161100000000, -0.0002759200000000, -0.0001687700000000 ] - [ -0.0005685300000000, 0.0001556900000000, 0.0024276600000000 ] - [ -0.0007481800000000, 0.0020114300000000, 0.0017802000000000 ] - [ -0.0008075100000000, 0.0027164500000000, 0.0027105900000000 ] - [ 0.0001494400000000, -0.0005702100000000, 0.0024276600000000 ] - [ -0.0013678600000000, -0.0016536600000000, 0.0017802000000000 ] - [ 0.0000809000000000, 0.0004117200000000, -0.0001687700000000 ] - [ -0.0019487600000000, -0.0020575500000000, 0.0027105900000000 ] - [ 0.0002442200000000, 0.0000628600000000, 0.0000771600000000 ] - [ 0.0002045600000000, 0.0000314000000000, 0.0000513400000000 ] - [ 0.0002624000000000, 0.0001091300000000, -0.0000213900000000 ] - [ 0.0001733600000000, 0.0000158700000000, 0.0000970300000000 ] - [ -0.0000676700000000, -0.0002429300000000, 0.0000771600000000 ] - [ -0.0000366900000000, -0.0002818100000000, -0.0000213900000000 ] - [ -0.0000729300000000, -0.0001580700000000, 0.0000970300000000 ] - [ -0.0000750900000000, -0.0001928500000000, 0.0000513400000000 ] - [ -0.0001765500000000, 0.0001800700000000, 0.0000771600000000 ] - [ -0.0001004200000000, 0.0001422000000000, 0.0000970300000000 ] - [ -0.0001294700000000, 0.0001614500000000, 0.0000513400000000 ] - [ -0.0002257100000000, 0.0001726800000000, -0.0000213900000000 ] - [ 0.0013758600000000, -0.0001396700000000, 0.0018320000000000 ] - [ 0.0013795700000000, -0.0001637700000000, 0.0018379700000000 ] - [ 0.0013835000000000, -0.0001497100000000, 0.0018344200000000 ] - [ 0.0013664400000000, -0.0001514700000000, 0.0018257800000000 ] - [ -0.0005669800000000, 0.0012613700000000, 0.0018320000000000 ] - [ -0.0005520400000000, 0.0012591100000000, 0.0018257800000000 ] - [ -0.0005479600000000, 0.0012766300000000, 0.0018379700000000 ] - [ -0.0005621000000000, 0.0012730000000000, 0.0018344200000000 ] - [ -0.0008088900000000, -0.0011217000000000, 0.0018320000000000 ] - [ -0.0008214000000000, -0.0011232900000000, 0.0018344200000000 ] - [ -0.0008144000000000, -0.0011076400000000, 0.0018257800000000 ] - [ -0.0008316100000000, -0.0011128600000000, 0.0018379700000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000200706, 0.0000000000000000 ] forces: - [ 0.0144220500000000, 0.0080693800000000, -0.0069184500000000 ] - [ -0.0144833500000000, -0.0080929600000000, -0.0022320200000000 ] - [ 0.0063515900000000, 0.0121163400000000, -0.0019943200000000 ] - [ -0.0036615100000000, -0.0057642300000000, -0.0051935100000000 ] - [ -0.0149105400000000, 0.0011858200000000, -0.0019283900000000 ] - [ 0.0503178200000000, 0.0007537700000000, -0.0195310000000000 ] - [ -0.0027984200000000, -0.0053090000000000, -0.0012484900000000 ] - [ 0.0010795700000000, 0.0052140100000000, 0.0019249700000000 ] - [ 0.0004717200000000, -0.0001121200000000, -0.0009926200000000 ] - [ -0.0007548100000000, -0.0000291100000000, -0.0014080200000000 ] - [ 0.0005218700000000, 0.0003354800000000, -0.0000807500000000 ] - [ -0.0003845200000000, 0.0000029400000000, -0.0015741200000000 ] - [ 0.0003689500000000, 0.0004413900000000, 0.0016237100000000 ] - [ -0.0001231200000000, -0.0005389900000000, 0.0018106600000000 ] - [ 0.0004905500000000, 0.0001366700000000, 0.0016841700000000 ] - [ -0.0008032600000000, -0.0002009800000000, 0.0019689800000000 ] - [ -0.0001103300000000, -0.0001396700000000, -0.0011142500000000 ] - [ 0.0001447200000000, -0.0000061300000000, -0.0010889700000000 ] - [ -0.0001020800000000, -0.0000126700000000, -0.0010383100000000 ] - [ 0.0000488400000000, 0.0001710000000000, -0.0011003800000000 ] - [ -0.0000966600000000, 0.0001070700000000, 0.0015975000000000 ] - [ 0.0001981600000000, 0.0000567200000000, 0.0017917700000000 ] - [ -0.0001338300000000, -0.0000908600000000, 0.0016742200000000 ] - [ 0.0000560400000000, -0.0000590300000000, 0.0019262500000000 ] - [ -0.0021620100000000, 0.0038365500000000, 0.0032899000000000 ] - [ 0.0034929800000000, -0.0071025000000000, 0.0006519600000000 ] - [ 0.0141952400000000, -0.0003419300000000, -0.0072323600000000 ] - [ -0.0077588600000000, 0.0001166600000000, -0.0013801400000000 ] - [ -0.0034585900000000, -0.0001577500000000, -0.0023989700000000 ] - [ 0.0002272200000000, -0.0025944700000000, -0.0018501700000000 ] - [ 0.0062871400000000, -0.0036579200000000, -0.0036165700000000 ] - [ -0.0039589800000000, 0.0051772600000000, -0.0004680900000000 ] - [ -0.0000476900000000, 0.0000246800000000, 0.0023125900000000 ] - [ 0.0000287200000000, -0.0000243200000000, 0.0022706700000000 ] - [ 0.0000009900000000, -0.0000118000000000, 0.0023465500000000 ] - [ 0.0000196900000000, -0.0000055800000000, 0.0022517600000000 ] - [ -0.0008544100000000, 0.0003018300000000, -0.0011380900000000 ] - [ 0.0009452400000000, 0.0004025100000000, -0.0026700900000000 ] - [ -0.0001214700000000, -0.0008403100000000, -0.0005516600000000 ] - [ 0.0001226100000000, 0.0001870000000000, -0.0026020800000000 ] - [ 0.0001643000000000, -0.0000118000000000, 0.0018397900000000 ] - [ -0.0001745400000000, -0.0000847500000000, 0.0024691700000000 ] - [ 0.0001991600000000, 0.0001458000000000, 0.0023448400000000 ] - [ -0.0001369900000000, -0.0000342400000000, 0.0024962500000000 ] - [ 0.0000046100000000, -0.0000020400000000, -0.0017176900000000 ] - [ -0.0000087000000000, -0.0000015800000000, -0.0017046900000000 ] - [ 0.0000084900000000, -0.0000056600000000, -0.0017004000000000 ] - [ -0.0000011900000000, 0.0000066200000000, -0.0016841700000000 ] - [ -0.1399042000000000, 0.0047479100000000, 0.0369393200000000 ] - [ 0.0072531700000000, 0.0007586300000000, -0.0019745200000000 ] - [ 0.0000230300000000, -0.0026946700000000, 0.0002110900000000 ] - [ 0.0017832600000000, 0.0028055600000000, -0.0019534400000000 ] - [ 0.0146560000000000, -0.0079625800000000, -0.0004934300000000 ] - [ 0.0151047900000000, 0.0152154200000000, 0.0014882800000000 ] - [ -0.0058107400000000, 0.0057130100000000, 0.0071196900000000 ] - [ 0.0023433600000000, -0.0023626600000000, -0.0018388400000000 ] - [ -0.0050649400000000, -0.0034729200000000, -0.0021132800000000 ] - [ 0.0023962400000000, 0.0023939400000000, 0.0008008700000000 ] - [ 0.0140203100000000, -0.0158463200000000, 0.0030475100000000 ] - [ 0.0109748300000000, 0.0039912100000000, 0.0034633800000000 ] - [ 0.0087100100000000, -0.0098986500000000, 0.0056790700000000 ] - [ 0.0014777200000000, 0.0027651200000000, 0.0009472700000000 ] - [ -0.0037399200000000, -0.0104789700000000, -0.0076859500000000 ] - [ 0.0046102600000000, 0.0004880400000000, 0.0035011500000000 ] - [ 0.0088807400000000, 0.0032176500000000, 0.0153276800000000 ] - [ 0.0233258300000000, 0.0014712400000000, -0.0112305200000000 ] - [ -0.0011465800000000, -0.0012370500000000, 0.0003355300000000 ] - [ -0.0004433300000000, 0.0024075400000000, 0.0022482100000000 ] - [ -0.0089192300000000, 0.0090865600000000, -0.0071488000000000 ] - [ 0.0072252500000000, -0.0007065500000000, 0.0004746900000000 ] - [ -0.0002404500000000, -0.0042023200000000, 0.0014908900000000 ] - [ -0.0008219000000000, 0.0000140000000000, 0.0016101000000000 ] - [ 0.0005150600000000, 0.0006695200000000, -0.0010766100000000 ] - [ 0.0006944400000000, 0.0007828200000000, -0.0011579100000000 ] - [ 0.0004169000000000, 0.0007233400000000, -0.0010906900000000 ] - [ 0.0007625800000000, 0.0006931800000000, -0.0010723700000000 ] - [ 0.0003540900000000, -0.0008528600000000, -0.0011295200000000 ] - [ 0.0003060600000000, -0.0008613300000000, -0.0010262600000000 ] - [ 0.0004388000000000, -0.0008940700000000, -0.0011685700000000 ] - [ 0.0001659200000000, -0.0008840600000000, -0.0010379100000000 ] - [ -0.0010030300000000, 0.0000936600000000, -0.0011173500000000 ] - [ -0.0008104500000000, 0.0003040900000000, -0.0011107300000000 ] - [ -0.0009679800000000, -0.0000272300000000, -0.0011238900000000 ] - [ -0.0008442400000000, 0.0003034300000000, -0.0010321000000000 ] - [ 0.0007935000000000, -0.0004673400000000, 0.0003100500000000 ] - [ 0.0010817200000000, -0.0000305000000000, 0.0012206200000000 ] - [ 0.0001384100000000, -0.0002505300000000, 0.0002899000000000 ] - [ 0.0010642300000000, -0.0000895000000000, 0.0011842100000000 ] - [ -0.0004825400000000, 0.0011977500000000, 0.0013981900000000 ] - [ -0.0000561200000000, 0.0003621700000000, 0.0003541400000000 ] - [ -0.0004302600000000, 0.0009545700000000, 0.0012533700000000 ] - [ 0.0000494100000000, 0.0006364000000000, -0.0003093300000000 ] - [ -0.0008197600000000, -0.0009218200000000, 0.0011318700000000 ] - [ 0.0002960300000000, 0.0003528600000000, -0.0001601100000000 ] - [ -0.0013816200000000, -0.0012251300000000, 0.0008052400000000 ] - [ -0.0001085600000000, -0.0003211600000000, 0.0006593700000000 ] - [ 0.0007590300000000, 0.0008487700000000, -0.0011831100000000 ] - [ 0.0004128800000000, 0.0004872200000000, -0.0009128800000000 ] - [ 0.0006895700000000, 0.0008627800000000, -0.0012372500000000 ] - [ 0.0005113600000000, 0.0006756700000000, -0.0011347300000000 ] - [ 0.0003330900000000, -0.0009617300000000, -0.0010872000000000 ] - [ 0.0003732500000000, -0.0010018400000000, -0.0013167900000000 ] - [ 0.0002196000000000, -0.0006548600000000, -0.0008908900000000 ] - [ 0.0003805900000000, -0.0008884100000000, -0.0012284700000000 ] - [ -0.0007970000000000, 0.0001750000000000, -0.0009289700000000 ] - [ -0.0009375000000000, 0.0001412200000000, -0.0011408400000000 ] - [ -0.0009965500000000, 0.0002063900000000, -0.0011284900000000 ] - [ -0.0009434800000000, 0.0000969100000000, -0.0012881600000000 ] - [ 0.0006672500000000, -0.0001414500000000, 0.0006957200000000 ] - [ 0.0006280300000000, -0.0001780800000000, 0.0006776200000000 ] - [ 0.0006523000000000, -0.0001356300000000, 0.0006644900000000 ] - [ 0.0006279400000000, -0.0002153400000000, 0.0006692200000000 ] - [ -0.0001886200000000, 0.0006225400000000, 0.0006844800000000 ] - [ -0.0001724000000000, 0.0006279100000000, 0.0006666300000000 ] - [ -0.0001980900000000, 0.0006534700000000, 0.0006977100000000 ] - [ -0.0001409500000000, 0.0006594100000000, 0.0006560800000000 ] - [ -0.0004282700000000, -0.0004766500000000, 0.0006703900000000 ] - [ -0.0004884500000000, -0.0005096800000000, 0.0006879500000000 ] - [ -0.0004527800000000, -0.0004559700000000, 0.0006801300000000 ] - [ -0.0004992600000000, -0.0004561700000000, 0.0006709200000000 ]- atom: 49 displacement: [ -0.0100000000000000, -0.0000000000200706, 0.0000000000000000 ] forces: - [ -0.0144522600000000, -0.0074597000000000, 0.0036823100000000 ] - [ 0.0143575200000000, 0.0079931800000000, -0.0005914700000000 ] - [ -0.0062480600000000, -0.0120428200000000, -0.0007777300000000 ] - [ 0.0036433000000000, 0.0057782500000000, 0.0023587400000000 ] - [ 0.0148366400000000, -0.0011480100000000, 0.0047645100000000 ] - [ -0.0465513900000000, -0.0007388200000000, 0.0196951400000000 ] - [ 0.0027709100000000, 0.0052272600000000, 0.0040355600000000 ] - [ -0.0010749600000000, -0.0051039100000000, 0.0009188000000000 ] - [ -0.0004688700000000, 0.0001140900000000, -0.0018343500000000 ] - [ 0.0007567500000000, 0.0000315600000000, -0.0014107000000000 ] - [ -0.0005194900000000, -0.0003349900000000, -0.0027289100000000 ] - [ 0.0003839200000000, -0.0000164800000000, -0.0012473600000000 ] - [ -0.0003775300000000, -0.0004379600000000, 0.0012101100000000 ] - [ 0.0001317400000000, 0.0005432700000000, 0.0010262400000000 ] - [ -0.0004839700000000, -0.0001428100000000, 0.0011510700000000 ] - [ 0.0007943400000000, 0.0002057100000000, 0.0008593900000000 ] - [ 0.0001078300000000, 0.0001312600000000, -0.0017173400000000 ] - [ -0.0001419100000000, 0.0000083100000000, -0.0017439600000000 ] - [ 0.0000977200000000, 0.0000082000000000, -0.0017947500000000 ] - [ -0.0000436800000000, -0.0001666500000000, -0.0017314600000000 ] - [ 0.0000926200000000, -0.0001051000000000, 0.0012329900000000 ] - [ -0.0001943000000000, -0.0000597400000000, 0.0010385900000000 ] - [ 0.0001336500000000, 0.0000906800000000, 0.0011555900000000 ] - [ -0.0000553400000000, 0.0000593300000000, 0.0009092000000000 ] - [ 0.0021504800000000, -0.0038536200000000, 0.0006850900000000 ] - [ -0.0033925500000000, 0.0070728100000000, 0.0033031100000000 ] - [ -0.0145696900000000, -0.0003356800000000, 0.0116902200000000 ] - [ 0.0076790000000000, -0.0001071000000000, 0.0053195900000000 ] - [ 0.0034092700000000, 0.0001457600000000, -0.0015869100000000 ] - [ -0.0002118400000000, 0.0025892700000000, -0.0021249200000000 ] - [ -0.0062872300000000, 0.0036513200000000, -0.0003885900000000 ] - [ 0.0039300600000000, -0.0051058400000000, -0.0034912900000000 ] - [ 0.0000463400000000, -0.0000308000000000, 0.0016856500000000 ] - [ -0.0000319800000000, 0.0000183100000000, 0.0017324300000000 ] - [ -0.0000021300000000, 0.0000066000000000, 0.0016518500000000 ] - [ -0.0000239700000000, 0.0000015000000000, 0.0017412500000000 ] - [ 0.0008487700000000, -0.0002922100000000, -0.0028540200000000 ] - [ -0.0009442500000000, -0.0003978800000000, -0.0013069800000000 ] - [ 0.0001271200000000, 0.0008402700000000, -0.0034319100000000 ] - [ -0.0001205000000000, -0.0001809100000000, -0.0013921800000000 ] - [ -0.0001613800000000, 0.0000103200000000, 0.0021668500000000 ] - [ 0.0001757700000000, 0.0000806100000000, 0.0015314300000000 ] - [ -0.0001953100000000, -0.0001458500000000, 0.0016625200000000 ] - [ 0.0001369800000000, 0.0000326400000000, 0.0015002000000000 ] - [ -0.0000009900000000, 0.0000017100000000, -0.0022861400000000 ] - [ 0.0000086800000000, 0.0000002100000000, -0.0022905400000000 ] - [ -0.0000060400000000, 0.0000045500000000, -0.0022857000000000 ] - [ 0.0000042600000000, -0.0000076300000000, -0.0022961500000000 ] - [ 0.1374647400000000, -0.0033146200000000, -0.0360297800000000 ] - [ -0.0061520300000000, 0.0004217000000000, 0.0002039000000000 ] - [ 0.0010430500000000, 0.0038654800000000, -0.0019863800000000 ] - [ -0.0007237800000000, -0.0016224400000000, 0.0001972600000000 ] - [ -0.0143456000000000, 0.0065908300000000, -0.0012673800000000 ] - [ -0.0143864900000000, -0.0164221100000000, -0.0031782100000000 ] - [ 0.0062797600000000, -0.0070980000000000, -0.0088551000000000 ] - [ -0.0018427600000000, 0.0008125500000000, 0.0000546900000000 ] - [ 0.0034964800000000, 0.0036640800000000, 0.0003514800000000 ] - [ -0.0039378800000000, -0.0020249000000000, -0.0025575800000000 ] - [ -0.0153447100000000, 0.0158659900000000, -0.0047210800000000 ] - [ -0.0126154500000000, -0.0037984100000000, -0.0051681800000000 ] - [ -0.0071406100000000, 0.0094175700000000, -0.0037941300000000 ] - [ 0.0000725900000000, -0.0030402000000000, 0.0008548900000000 ] - [ 0.0051500300000000, 0.0101494500000000, 0.0095081600000000 ] - [ -0.0030287100000000, -0.0008138300000000, -0.0016733200000000 ] - [ -0.0094053800000000, -0.0017210300000000, -0.0136736600000000 ] - [ -0.0234768900000000, 0.0000242700000000, 0.0128729800000000 ] - [ 0.0006397000000000, 0.0027279500000000, 0.0014737800000000 ] - [ -0.0000739600000000, -0.0009136400000000, -0.0004323400000000 ] - [ 0.0077113400000000, -0.0102432600000000, 0.0089655300000000 ] - [ -0.0082310500000000, -0.0004634400000000, 0.0013208700000000 ] - [ -0.0008073100000000, 0.0029561100000000, 0.0003271500000000 ] - [ -0.0002236600000000, -0.0012085600000000, 0.0002140300000000 ] - [ 0.0005480200000000, 0.0005163900000000, -0.0007023400000000 ] - [ 0.0003679800000000, 0.0004033500000000, -0.0006203400000000 ] - [ 0.0006489800000000, 0.0004666900000000, -0.0006916100000000 ] - [ 0.0002973800000000, 0.0004964300000000, -0.0007047900000000 ] - [ 0.0001438100000000, -0.0006648800000000, -0.0006500800000000 ] - [ 0.0001914700000000, -0.0006535600000000, -0.0007514400000000 ] - [ 0.0000624900000000, -0.0006160600000000, -0.0006057200000000 ] - [ 0.0003312700000000, -0.0006344800000000, -0.0007436800000000 ] - [ -0.0005593400000000, 0.0002335000000000, -0.0006617300000000 ] - [ -0.0007436700000000, 0.0000176900000000, -0.0006612300000000 ] - [ -0.0005915600000000, 0.0003509300000000, -0.0006528500000000 ] - [ -0.0007198600000000, 0.0000241700000000, -0.0007472500000000 ] - [ 0.0007699500000000, 0.0001407600000000, 0.0014583900000000 ] - [ 0.0004536400000000, -0.0002921900000000, 0.0005322800000000 ] - [ 0.0014172400000000, -0.0000740200000000, 0.0014819700000000 ] - [ 0.0004925800000000, -0.0002348500000000, 0.0005888300000000 ] - [ -0.0000105500000000, 0.0003014500000000, 0.0003654200000000 ] - [ -0.0004424600000000, 0.0011461400000000, 0.0014172400000000 ] - [ -0.0000709400000000, 0.0005622700000000, 0.0005276900000000 ] - [ -0.0005436900000000, 0.0008778000000000, 0.0020726500000000 ] - [ -0.0002444200000000, -0.0002705700000000, 0.0006489400000000 ] - [ -0.0013505400000000, -0.0015359100000000, 0.0019272600000000 ] - [ 0.0003280300000000, 0.0000462100000000, 0.0009584800000000 ] - [ -0.0009523800000000, -0.0008618700000000, 0.0011151000000000 ] - [ 0.0002946600000000, 0.0003476200000000, -0.0006400300000000 ] - [ 0.0006409700000000, 0.0007051500000000, -0.0009091600000000 ] - [ 0.0003662200000000, 0.0003319800000000, -0.0005912100000000 ] - [ 0.0005437000000000, 0.0005213900000000, -0.0006930800000000 ] - [ 0.0001762000000000, -0.0005453000000000, -0.0007323200000000 ] - [ 0.0001361900000000, -0.0005114600000000, -0.0005077900000000 ] - [ 0.0002854400000000, -0.0008556300000000, -0.0009345700000000 ] - [ 0.0001280000000000, -0.0006248400000000, -0.0005984000000000 ] - [ -0.0007595200000000, 0.0001354100000000, -0.0008902600000000 ] - [ -0.0006258700000000, 0.0001731700000000, -0.0006830300000000 ] - [ -0.0005662900000000, 0.0001114200000000, -0.0006975000000000 ] - [ -0.0006187300000000, 0.0002187400000000, -0.0005352400000000 ] - [ 0.0008807300000000, -0.0001899300000000, 0.0010722000000000 ] - [ 0.0009269300000000, -0.0001523900000000, 0.0010920300000000 ] - [ 0.0008972800000000, -0.0001914400000000, 0.0011044300000000 ] - [ 0.0009233600000000, -0.0001112900000000, 0.0010966200000000 ] - [ -0.0003026100000000, 0.0008819300000000, 0.0010822000000000 ] - [ -0.0003191500000000, 0.0008810400000000, 0.0011018200000000 ] - [ -0.0002937500000000, 0.0008554800000000, 0.0010740200000000 ] - [ -0.0003476600000000, 0.0008507400000000, 0.0011144500000000 ] - [ -0.0006326000000000, -0.0007013800000000, 0.0010973400000000 ] - [ -0.0005704900000000, -0.0006706300000000, 0.0010796900000000 ] - [ -0.0006102800000000, -0.0007256200000000, 0.0010940200000000 ] - [ -0.0005616000000000, -0.0007235400000000, 0.0011000000000000 ]- atom: 49 displacement: [ -0.0050000000142574, 0.0086602540296129, 0.0000000000000000 ] forces: - [ -0.0007552800000000, 0.0038937000000000, -0.0039883500000000 ] - [ 0.0045315800000000, 0.0034828700000000, -0.0012075700000000 ] - [ 0.0051024500000000, -0.0117979700000000, -0.0037966000000000 ] - [ -0.0021309700000000, -0.0025355400000000, -0.0034316800000000 ] - [ 0.0082559000000000, 0.0096549600000000, -0.0001207000000000 ] - [ -0.0287494000000000, 0.0156503700000000, 0.0077216000000000 ] - [ -0.0033208100000000, -0.0051326500000000, -0.0021188400000000 ] - [ 0.0005279300000000, -0.0137781400000000, 0.0006201300000000 ] - [ 0.0003977700000000, 0.0000888500000000, -0.0013352300000000 ] - [ -0.0002370400000000, 0.0002354100000000, -0.0012627700000000 ] - [ 0.0000452500000000, 0.0001675000000000, -0.0003382400000000 ] - [ -0.0000807600000000, -0.0003491200000000, -0.0011353100000000 ] - [ -0.0000186500000000, 0.0004196300000000, 0.0016290700000000 ] - [ 0.0000137700000000, 0.0000233000000000, 0.0018819800000000 ] - [ 0.0003094500000000, -0.0002430900000000, 0.0017395900000000 ] - [ -0.0004586500000000, -0.0001746900000000, 0.0017959600000000 ] - [ 0.0000960300000000, 0.0001282400000000, -0.0010081600000000 ] - [ -0.0001242300000000, 0.0001460000000000, -0.0010502000000000 ] - [ -0.0000210800000000, -0.0000967700000000, -0.0010889300000000 ] - [ 0.0000592200000000, -0.0001987700000000, -0.0010704800000000 ] - [ -0.0000021300000000, -0.0001974900000000, 0.0018921000000000 ] - [ -0.0001338600000000, -0.0000571200000000, 0.0019143700000000 ] - [ 0.0000464800000000, 0.0001770300000000, 0.0017627000000000 ] - [ 0.0000705100000000, 0.0000736300000000, 0.0015681400000000 ] - [ 0.0030544700000000, -0.0042966400000000, -0.0005530900000000 ] - [ -0.0064667100000000, -0.0003113600000000, 0.0004591900000000 ] - [ -0.0026176700000000, 0.0205267700000000, -0.0111888900000000 ] - [ 0.0053169400000000, -0.0002667300000000, 0.0037218500000000 ] - [ 0.0065291700000000, -0.0004388900000000, -0.0004102200000000 ] - [ -0.0025346700000000, -0.0020357200000000, -0.0021758400000000 ] - [ -0.0058532800000000, 0.0041347500000000, -0.0025137200000000 ] - [ 0.0017515800000000, -0.0023294100000000, -0.0022645300000000 ] - [ -0.0000015800000000, 0.0000214900000000, 0.0023365400000000 ] - [ 0.0000117400000000, -0.0000093600000000, 0.0023266600000000 ] - [ -0.0000103300000000, -0.0000232900000000, 0.0023246200000000 ] - [ -0.0000035700000000, -0.0000027100000000, 0.0022875000000000 ] - [ -0.0002963500000000, 0.0004587700000000, -0.0014946900000000 ] - [ -0.0000605900000000, 0.0004204200000000, -0.0016498300000000 ] - [ 0.0001229600000000, -0.0006922300000000, -0.0014251200000000 ] - [ -0.0000532900000000, -0.0002164000000000, -0.0025609800000000 ] - [ -0.0000433800000000, 0.0001128800000000, 0.0028315300000000 ] - [ 0.0000057200000000, 0.0001839000000000, 0.0023520300000000 ] - [ -0.0001427000000000, -0.0001937900000000, 0.0019485400000000 ] - [ 0.0001021400000000, -0.0001157900000000, 0.0021599800000000 ] - [ 0.0000051400000000, -0.0000029300000000, -0.0016634300000000 ] - [ 0.0000095700000000, 0.0000071300000000, -0.0016778100000000 ] - [ -0.0000100500000000, 0.0000023600000000, -0.0016868600000000 ] - [ -0.0000010900000000, -0.0000100800000000, -0.0016796900000000 ] - [ 0.0735898200000000, -0.0855203100000000, 0.0139750800000000 ] - [ -0.0026835300000000, -0.0010649900000000, 0.0005560800000000 ] - [ -0.0020701100000000, 0.0045651500000000, -0.0008561900000000 ] - [ 0.0018229500000000, 0.0013595700000000, -0.0011965700000000 ] - [ -0.0179574800000000, 0.0036617100000000, 0.0001440700000000 ] - [ -0.0007903600000000, -0.0075989900000000, -0.0026368300000000 ] - [ 0.0008573400000000, 0.0095357000000000, 0.0011630900000000 ] - [ 0.0001548400000000, 0.0033632300000000, 0.0009975200000000 ] - [ 0.0028346300000000, 0.0191243500000000, -0.0001319100000000 ] - [ -0.0027789200000000, 0.0014290900000000, -0.0016318000000000 ] - [ -0.0144286700000000, 0.0092044200000000, -0.0016601200000000 ] - [ 0.0046952700000000, -0.0036934200000000, 0.0057262100000000 ] - [ -0.0120379800000000, 0.0196613600000000, -0.0079582000000000 ] - [ 0.0024988300000000, -0.0002054400000000, 0.0027444500000000 ] - [ -0.0005628700000000, 0.0096314000000000, 0.0135828600000000 ] - [ -0.0003722400000000, -0.0010398000000000, 0.0003713700000000 ] - [ -0.0080705000000000, -0.0077134900000000, -0.0087259000000000 ] - [ -0.0110071800000000, 0.0018054300000000, 0.0061617900000000 ] - [ -0.0010859400000000, 0.0045509500000000, 0.0034590200000000 ] - [ 0.0010931600000000, 0.0028518200000000, 0.0016242200000000 ] - [ 0.0120832500000000, -0.0005055600000000, -0.0080015200000000 ] - [ -0.0045201300000000, -0.0015362400000000, 0.0020936900000000 ] - [ -0.0037679100000000, 0.0047583200000000, 0.0005558700000000 ] - [ 0.0001510700000000, -0.0011364100000000, 0.0016759900000000 ] - [ 0.0006034800000000, 0.0006239300000000, -0.0010845500000000 ] - [ 0.0006795100000000, 0.0007083100000000, -0.0011400900000000 ] - [ 0.0004952900000000, 0.0008017000000000, -0.0011579200000000 ] - [ 0.0006302500000000, 0.0007379100000000, -0.0010929100000000 ] - [ 0.0002830800000000, -0.0009314800000000, -0.0011260000000000 ] - [ 0.0003532600000000, -0.0009210500000000, -0.0011138500000000 ] - [ 0.0004209600000000, -0.0008439800000000, -0.0011364500000000 ] - [ 0.0002547500000000, -0.0008385200000000, -0.0010785700000000 ] - [ -0.0009625400000000, 0.0002046900000000, -0.0011024700000000 ] - [ -0.0008428200000000, 0.0002163100000000, -0.0010853300000000 ] - [ -0.0009350200000000, 0.0000331000000000, -0.0011269700000000 ] - [ -0.0009424900000000, 0.0002039800000000, -0.0011362000000000 ] - [ 0.0007474200000000, -0.0004556000000000, 0.0004160300000000 ] - [ 0.0003366300000000, -0.0000686800000000, 0.0004047600000000 ] - [ 0.0004429300000000, -0.0001316100000000, 0.0007389700000000 ] - [ 0.0011239500000000, -0.0001722400000000, 0.0011494400000000 ] - [ 0.0000241500000000, 0.0002964000000000, 0.0005898800000000 ] - [ -0.0001072900000000, 0.0002146100000000, 0.0004037100000000 ] - [ -0.0004143000000000, 0.0010905100000000, 0.0011147700000000 ] - [ -0.0001106500000000, 0.0009886500000000, 0.0002351100000000 ] - [ -0.0006698000000000, -0.0007373000000000, 0.0011610800000000 ] - [ -0.0001230000000000, -0.0001970700000000, 0.0004082000000000 ] - [ -0.0006526200000000, -0.0003968800000000, 0.0003601700000000 ] - [ -0.0005054500000000, -0.0004863400000000, 0.0007647200000000 ] - [ 0.0004975200000000, 0.0006678100000000, -0.0011458600000000 ] - [ 0.0006948500000000, 0.0009233800000000, -0.0013679900000000 ] - [ 0.0006096600000000, 0.0006760400000000, -0.0011084700000000 ] - [ 0.0006010300000000, 0.0006299000000000, -0.0009723800000000 ] - [ 0.0002393100000000, -0.0006222900000000, -0.0009928400000000 ] - [ 0.0003012100000000, -0.0006809000000000, -0.0010616400000000 ] - [ 0.0004433500000000, -0.0011604400000000, -0.0013490100000000 ] - [ 0.0003110700000000, -0.0009875800000000, -0.0011187600000000 ] - [ -0.0011392500000000, 0.0001655100000000, -0.0013840200000000 ] - [ -0.0009406300000000, 0.0001290000000000, -0.0012369000000000 ] - [ -0.0007062100000000, 0.0001069600000000, -0.0009632800000000 ] - [ -0.0009217900000000, 0.0001997100000000, -0.0009785900000000 ] - [ 0.0006062200000000, -0.0001794700000000, 0.0006347200000000 ] - [ 0.0006306300000000, -0.0001880700000000, 0.0006441300000000 ] - [ 0.0006494500000000, -0.0001759300000000, 0.0006784600000000 ] - [ 0.0006413200000000, -0.0001247800000000, 0.0006748500000000 ] - [ -0.0001725800000000, 0.0006688700000000, 0.0006728800000000 ] - [ -0.0001479000000000, 0.0006640300000000, 0.0006614300000000 ] - [ -0.0001516700000000, 0.0005971000000000, 0.0006352200000000 ] - [ -0.0002122800000000, 0.0006002400000000, 0.0006717400000000 ] - [ -0.0004842500000000, -0.0004412000000000, 0.0006633300000000 ] - [ -0.0004810600000000, -0.0004075200000000, 0.0006403400000000 ] - [ -0.0004561300000000, -0.0004851300000000, 0.0006552400000000 ] - [ -0.0004265600000000, -0.0005057700000000, 0.0006732300000000 ]- atom: 49 displacement: [ 0.0050000000142574, -0.0086602540296129, 0.0000000000000000 ] forces: - [ 0.0000347300000000, -0.0025328500000000, -0.0002197700000000 ] - [ -0.0044416900000000, -0.0034235800000000, -0.0016043300000000 ] - [ -0.0050419300000000, 0.0117501200000000, 0.0009826800000000 ] - [ 0.0020848000000000, 0.0024923200000000, 0.0005651000000000 ] - [ -0.0082291500000000, -0.0095478800000000, 0.0029373400000000 ] - [ 0.0296847400000000, -0.0151219100000000, -0.0056234800000000 ] - [ 0.0033272300000000, 0.0051179000000000, 0.0049284200000000 ] - [ -0.0005452800000000, 0.0136538800000000, 0.0021943700000000 ] - [ -0.0003942600000000, -0.0000908500000000, -0.0014955800000000 ] - [ 0.0002400700000000, -0.0002291300000000, -0.0015593500000000 ] - [ -0.0000462000000000, -0.0001660700000000, -0.0024766100000000 ] - [ 0.0000810700000000, 0.0003388700000000, -0.0016910200000000 ] - [ 0.0000103300000000, -0.0004117900000000, 0.0012035100000000 ] - [ -0.0000073400000000, -0.0000158900000000, 0.0009523600000000 ] - [ -0.0003018600000000, 0.0002370500000000, 0.0010968800000000 ] - [ 0.0004498600000000, 0.0001736000000000, 0.0010334000000000 ] - [ -0.0000922300000000, -0.0001304700000000, -0.0018273400000000 ] - [ 0.0001205900000000, -0.0001485800000000, -0.0017814100000000 ] - [ 0.0000205700000000, 0.0000971500000000, -0.0017482400000000 ] - [ -0.0000632500000000, 0.0001999700000000, -0.0017615100000000 ] - [ -0.0000034100000000, 0.0002009600000000, 0.0009425800000000 ] - [ 0.0001422500000000, 0.0000622800000000, 0.0009181600000000 ] - [ -0.0000484800000000, -0.0001827200000000, 0.0010713600000000 ] - [ -0.0000660800000000, -0.0000734000000000, 0.0012643200000000 ] - [ -0.0030336600000000, 0.0042714600000000, 0.0045202300000000 ] - [ 0.0064189900000000, 0.0003651800000000, 0.0035204800000000 ] - [ 0.0021018400000000, -0.0211335000000000, 0.0156779000000000 ] - [ -0.0053282400000000, 0.0002529000000000, 0.0002381700000000 ] - [ -0.0064566300000000, 0.0004472000000000, -0.0035660100000000 ] - [ 0.0025103800000000, 0.0020290200000000, -0.0018148100000000 ] - [ 0.0058160900000000, -0.0041108400000000, -0.0014931600000000 ] - [ -0.0017381700000000, 0.0022875100000000, -0.0017275400000000 ] - [ 0.0000001400000000, -0.0000258000000000, 0.0016732700000000 ] - [ -0.0000137500000000, 0.0000053500000000, 0.0016750600000000 ] - [ 0.0000093400000000, 0.0000157900000000, 0.0016703700000000 ] - [ 0.0000008700000000, -0.0000014100000000, 0.0017037900000000 ] - [ 0.0002946700000000, -0.0004512700000000, -0.0025035100000000 ] - [ 0.0000662100000000, -0.0004112900000000, -0.0023134200000000 ] - [ -0.0001172400000000, 0.0006930400000000, -0.0025554100000000 ] - [ 0.0000535300000000, 0.0002218500000000, -0.0014220500000000 ] - [ 0.0000436100000000, -0.0001131200000000, 0.0011727900000000 ] - [ -0.0000022200000000, -0.0001824800000000, 0.0016480500000000 ] - [ 0.0001446900000000, 0.0001889600000000, 0.0020457000000000 ] - [ -0.0000958300000000, 0.0001140600000000, 0.0018382400000000 ] - [ -0.0000047800000000, 0.0000022000000000, -0.0023277800000000 ] - [ -0.0000070400000000, -0.0000072400000000, -0.0023142900000000 ] - [ 0.0000111100000000, -0.0000022000000000, -0.0023066100000000 ] - [ 0.0000045900000000, 0.0000097400000000, -0.0023067200000000 ] - [ -0.0720628000000000, 0.0853189600000000, -0.0140251800000000 ] - [ 0.0037287100000000, 0.0022478900000000, -0.0023236000000000 ] - [ 0.0031047700000000, -0.0033559600000000, -0.0009044800000000 ] - [ -0.0007575900000000, -0.0001784200000000, -0.0005654200000000 ] - [ 0.0181711300000000, -0.0051169900000000, -0.0018758700000000 ] - [ 0.0011917600000000, 0.0060156300000000, 0.0008823000000000 ] - [ -0.0004107500000000, -0.0111452000000000, -0.0028833600000000 ] - [ 0.0003603700000000, -0.0048383600000000, -0.0027515200000000 ] - [ -0.0042989400000000, -0.0184757400000000, -0.0015959900000000 ] - [ 0.0012007200000000, -0.0011051100000000, -0.0001431500000000 ] - [ 0.0130820400000000, -0.0089654600000000, -0.0001088300000000 ] - [ -0.0061292400000000, 0.0040199700000000, -0.0074501300000000 ] - [ 0.0134057100000000, -0.0196981800000000, 0.0096589800000000 ] - [ -0.0009306500000000, -0.0001250400000000, -0.0009162300000000 ] - [ 0.0021241600000000, -0.0099353800000000, -0.0118545400000000 ] - [ 0.0019219200000000, 0.0007142300000000, 0.0014438500000000 ] - [ 0.0075323600000000, 0.0090494900000000, 0.0104819600000000 ] - [ 0.0103579400000000, -0.0003591600000000, -0.0042468600000000 ] - [ 0.0005591900000000, -0.0030129900000000, -0.0016167900000000 ] - [ -0.0015736200000000, -0.0013216700000000, 0.0002012000000000 ] - [ -0.0129801200000000, -0.0007778300000000, 0.0097702800000000 ] - [ 0.0034121700000000, 0.0003294700000000, -0.0002612100000000 ] - [ 0.0027099700000000, -0.0059200600000000, 0.0012475500000000 ] - [ -0.0012060000000000, -0.0000616800000000, 0.0001585900000000 ] - [ 0.0004578300000000, 0.0005617200000000, -0.0006927300000000 ] - [ 0.0003842100000000, 0.0004800300000000, -0.0006413500000000 ] - [ 0.0005709500000000, 0.0003899500000000, -0.0006262800000000 ] - [ 0.0004319100000000, 0.0004509200000000, -0.0006856900000000 ] - [ 0.0002154800000000, -0.0005883700000000, -0.0006542600000000 ] - [ 0.0001476700000000, -0.0005946300000000, -0.0006641700000000 ] - [ 0.0000783400000000, -0.0006672000000000, -0.0006417000000000 ] - [ 0.0002426400000000, -0.0006796100000000, -0.0007025300000000 ] - [ -0.0006002500000000, 0.0001247400000000, -0.0006765500000000 ] - [ -0.0007179400000000, 0.0001091600000000, -0.0006909200000000 ] - [ -0.0006234900000000, 0.0002900700000000, -0.0006489800000000 ] - [ -0.0006173100000000, 0.0001222000000000, -0.0006430600000000 ] - [ 0.0008146400000000, 0.0001277200000000, 0.0013556500000000 ] - [ 0.0012064700000000, -0.0002551800000000, 0.0013531000000000 ] - [ 0.0011151500000000, -0.0001929900000000, 0.0010346400000000 ] - [ 0.0004391100000000, -0.0001548800000000, 0.0006264000000000 ] - [ -0.0005150800000000, 0.0012051100000000, 0.0011733000000000 ] - [ -0.0003926000000000, 0.0012994400000000, 0.0013725200000000 ] - [ -0.0000869300000000, 0.0004286100000000, 0.0006635100000000 ] - [ -0.0003840500000000, 0.0005258600000000, 0.0015348100000000 ] - [ -0.0003959900000000, -0.0004553800000000, 0.0006177500000000 ] - [ -0.0009366100000000, -0.0009872600000000, 0.0013618100000000 ] - [ -0.0004043700000000, -0.0007819500000000, 0.0014008300000000 ] - [ -0.0005575900000000, -0.0007022700000000, 0.0010139100000000 ] - [ 0.0005598900000000, 0.0005304600000000, -0.0006819200000000 ] - [ 0.0003615100000000, 0.0002738300000000, -0.0004590300000000 ] - [ 0.0004474700000000, 0.0005210100000000, -0.0007180800000000 ] - [ 0.0004558700000000, 0.0005653700000000, -0.0008537400000000 ] - [ 0.0002690000000000, -0.0008904900000000, -0.0008338000000000 ] - [ 0.0002073200000000, -0.0008357800000000, -0.0007657700000000 ] - [ 0.0000643600000000, -0.0003543100000000, -0.0004800100000000 ] - [ 0.0001968000000000, -0.0005285900000000, -0.0007104300000000 ] - [ -0.0004235700000000, 0.0001491400000000, -0.0004409400000000 ] - [ -0.0006214700000000, 0.0001860800000000, -0.0005860900000000 ] - [ -0.0008622700000000, 0.0002115000000000, -0.0008649600000000 ] - [ -0.0006418900000000, 0.0001174900000000, -0.0008455000000000 ] - [ 0.0009476800000000, -0.0001502500000000, 0.0011356300000000 ] - [ 0.0009207000000000, -0.0001381000000000, 0.0011233900000000 ] - [ 0.0009099700000000, -0.0001564900000000, 0.0010947100000000 ] - [ 0.0009132300000000, -0.0002040400000000, 0.0010942000000000 ] - [ -0.0003183700000000, 0.0008402700000000, 0.0010954400000000 ] - [ -0.0003435500000000, 0.0008526400000000, 0.0011147500000000 ] - [ -0.0003406800000000, 0.0009114400000000, 0.0011324300000000 ] - [ -0.0002799400000000, 0.0009122400000000, 0.0011006600000000 ] - [ -0.0005815100000000, -0.0007397900000000, 0.0011103900000000 ] - [ -0.0005792700000000, -0.0007723900000000, 0.0011303800000000 ] - [ -0.0006086200000000, -0.0006992700000000, 0.0011162200000000 ] - [ -0.0006316500000000, -0.0006742700000000, 0.0010959200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0032975600000000, -0.0082346800000000, 0.0243033400000000 ] - [ 0.0029361400000000, 0.0030324500000000, 0.0019024400000000 ] - [ -0.0035559400000000, -0.0051748000000000, 0.0067342300000000 ] - [ 0.0033325500000000, 0.0045016300000000, 0.0038660600000000 ] - [ -0.0000017600000000, -0.0058761100000000, 0.0098071200000000 ] - [ -0.0242861200000000, -0.0050747300000000, 0.0345338300000000 ] - [ 0.0032438700000000, 0.0060144100000000, 0.0069223900000000 ] - [ 0.0016599700000000, 0.0025941300000000, 0.0052929600000000 ] - [ -0.0007043400000000, 0.0001127300000000, -0.0019872900000000 ] - [ 0.0006243000000000, -0.0007487800000000, -0.0021623500000000 ] - [ -0.0000157200000000, -0.0005755700000000, -0.0038419700000000 ] - [ -0.0000583000000000, 0.0010467800000000, -0.0020372600000000 ] - [ 0.0002429800000000, -0.0006883900000000, 0.0004399900000000 ] - [ -0.0003514000000000, -0.0000590800000000, 0.0000570000000000 ] - [ -0.0008323400000000, 0.0004514200000000, 0.0004231500000000 ] - [ 0.0011106100000000, 0.0002575900000000, 0.0003850300000000 ] - [ -0.0000571500000000, 0.0000290400000000, -0.0025055700000000 ] - [ 0.0000259000000000, -0.0000752800000000, -0.0024890500000000 ] - [ 0.0001043300000000, 0.0000157900000000, -0.0024976900000000 ] - [ -0.0000595300000000, 0.0000525700000000, -0.0025180700000000 ] - [ -0.0000225200000000, 0.0000436600000000, 0.0003735200000000 ] - [ 0.0000152600000000, -0.0000549900000000, 0.0001973900000000 ] - [ 0.0000719500000000, -0.0000566800000000, 0.0003282800000000 ] - [ -0.0000532800000000, 0.0000471700000000, 0.0004018100000000 ] - [ -0.0003292700000000, -0.0001820600000000, 0.0033825500000000 ] - [ -0.0006277100000000, 0.0004161000000000, 0.0036947600000000 ] - [ -0.0041386700000000, -0.0073764900000000, 0.0325317900000000 ] - [ 0.0010609300000000, 0.0000899100000000, 0.0034910400000000 ] - [ -0.0033378200000000, 0.0000000800000000, -0.0026729900000000 ] - [ 0.0024172000000000, 0.0044533700000000, -0.0014527100000000 ] - [ -0.0018722100000000, -0.0034060200000000, -0.0045405300000000 ] - [ 0.0019329200000000, -0.0019293300000000, -0.0023814200000000 ] - [ -0.0000230000000000, -0.0000516500000000, 0.0010390800000000 ] - [ -0.0000129400000000, 0.0000431500000000, 0.0010043800000000 ] - [ 0.0000153100000000, 0.0000297900000000, 0.0009899800000000 ] - [ 0.0000100800000000, -0.0000162300000000, 0.0011019700000000 ] - [ 0.0011787500000000, -0.0007083800000000, -0.0028924300000000 ] - [ -0.0003039800000000, -0.0003873700000000, -0.0035690700000000 ] - [ -0.0001327600000000, 0.0013778300000000, -0.0038489300000000 ] - [ 0.0000299700000000, -0.0000593700000000, -0.0009305700000000 ] - [ -0.0000775700000000, -0.0000111600000000, 0.0009142100000000 ] - [ 0.0001439700000000, -0.0001125500000000, 0.0010812200000000 ] - [ -0.0000158200000000, -0.0000089100000000, 0.0011271600000000 ] - [ -0.0000381700000000, 0.0000891200000000, 0.0010001800000000 ] - [ -0.0000028300000000, -0.0000052700000000, -0.0029508100000000 ] - [ 0.0000037000000000, -0.0000065900000000, -0.0029483200000000 ] - [ 0.0000011200000000, -0.0000009600000000, -0.0029470900000000 ] - [ 0.0000033700000000, 0.0000103900000000, -0.0029599900000000 ] - [ 0.0367681400000000, 0.0376051000000000, -0.1065381000000000 ] - [ -0.0005599100000000, 0.0016239200000000, -0.0022235100000000 ] - [ 0.0016249100000000, 0.0012485600000000, -0.0026325900000000 ] - [ -0.0005492500000000, -0.0003987500000000, -0.0013268600000000 ] - [ 0.0010130300000000, 0.0002359700000000, -0.0050380700000000 ] - [ -0.0005834700000000, -0.0048116400000000, -0.0060746100000000 ] - [ 0.0068330300000000, -0.0095282800000000, -0.0126716200000000 ] - [ -0.0005007200000000, -0.0022619300000000, -0.0020330000000000 ] - [ -0.0021678400000000, -0.0002348600000000, -0.0050276300000000 ] - [ -0.0017007900000000, -0.0014668800000000, -0.0020309800000000 ] - [ -0.0013644200000000, 0.0025374000000000, -0.0060915200000000 ] - [ -0.0107671400000000, 0.0036043500000000, -0.0126648600000000 ] - [ 0.0076091400000000, -0.0100977000000000, 0.0065557200000000 ] - [ -0.0011830600000000, -0.0019563000000000, -0.0015612800000000 ] - [ -0.0040888700000000, 0.0136972200000000, 0.0096410600000000 ] - [ -0.0012807400000000, 0.0002067000000000, -0.0015226500000000 ] - [ 0.0123747800000000, 0.0033190800000000, 0.0096161200000000 ] - [ -0.0090877200000000, 0.0003747900000000, 0.0065961300000000 ] - [ 0.0015817800000000, -0.0003598100000000, -0.0015731500000000 ] - [ -0.0007949600000000, -0.0019152400000000, -0.0015115100000000 ] - [ -0.0084986100000000, -0.0153706800000000, 0.0149597700000000 ] - [ -0.0009610000000000, 0.0005176600000000, -0.0009407700000000 ] - [ 0.0000563400000000, -0.0006565900000000, -0.0006141400000000 ] - [ 0.0001753400000000, 0.0006855100000000, -0.0010460000000000 ] - [ 0.0003076900000000, 0.0003943100000000, -0.0003128900000000 ] - [ 0.0002029800000000, 0.0001773900000000, -0.0001011800000000 ] - [ 0.0005271400000000, 0.0000681600000000, -0.0001071800000000 ] - [ 0.0002591000000000, 0.0001643400000000, -0.0002650300000000 ] - [ 0.0001823400000000, -0.0002828000000000, -0.0001876400000000 ] - [ -0.0000792100000000, -0.0003044500000000, -0.0001985700000000 ] - [ -0.0002245400000000, -0.0004618900000000, -0.0001712800000000 ] - [ 0.0001978200000000, -0.0004746700000000, -0.0002980700000000 ] - [ -0.0002532500000000, 0.0000967100000000, -0.0002393000000000 ] - [ -0.0005179100000000, 0.0001082500000000, -0.0002406500000000 ] - [ -0.0003632600000000, 0.0004265100000000, -0.0002070900000000 ] - [ -0.0002213200000000, 0.0000150600000000, -0.0001063100000000 ] - [ 0.0005523900000000, 0.0003010200000000, 0.0016340400000000 ] - [ 0.0026305000000000, -0.0004746100000000, 0.0026096300000000 ] - [ 0.0017916200000000, -0.0001896900000000, 0.0016433200000000 ] - [ 0.0001893900000000, -0.0000836400000000, 0.0004390900000000 ] - [ -0.0007198000000000, 0.0016930000000000, 0.0016417600000000 ] - [ -0.0003928900000000, 0.0015213200000000, 0.0016419700000000 ] - [ 0.0000133900000000, 0.0002572400000000, 0.0004329900000000 ] - [ -0.0007219300000000, 0.0006311100000000, 0.0026015900000000 ] - [ -0.0002888100000000, -0.0001397500000000, 0.0005060700000000 ] - [ -0.0015763300000000, -0.0017422900000000, 0.0023747800000000 ] - [ -0.0006123400000000, -0.0012380800000000, 0.0023541400000000 ] - [ -0.0007560300000000, -0.0008656500000000, 0.0010578200000000 ] - [ 0.0003437900000000, 0.0002556500000000, -0.0002913700000000 ] - [ 0.0003296400000000, 0.0001783300000000, -0.0001368200000000 ] - [ 0.0002573800000000, 0.0001554600000000, -0.0001262900000000 ] - [ 0.0003425800000000, 0.0002619200000000, -0.0003382800000000 ] - [ 0.0000557600000000, -0.0003854800000000, -0.0002655000000000 ] - [ 0.0000053900000000, -0.0004489000000000, -0.0001368600000000 ] - [ 0.0000136200000000, -0.0003434900000000, -0.0002312600000000 ] - [ 0.0000408600000000, -0.0003705900000000, -0.0002721000000000 ] - [ -0.0002525400000000, 0.0001406300000000, -0.0001954600000000 ] - [ -0.0004168100000000, 0.0002100000000000, -0.0002231900000000 ] - [ -0.0004427900000000, 0.0001797900000000, -0.0003212100000000 ] - [ -0.0003054300000000, 0.0001572000000000, -0.0002148600000000 ] - [ 0.0012235700000000, -0.0001611600000000, 0.0015735500000000 ] - [ 0.0012110800000000, -0.0001297200000000, 0.0015666200000000 ] - [ 0.0011895200000000, -0.0001579600000000, 0.0015607200000000 ] - [ 0.0012212600000000, -0.0001735900000000, 0.0015661000000000 ] - [ -0.0004537700000000, 0.0011309600000000, 0.0015644000000000 ] - [ -0.0004985800000000, 0.0011161200000000, 0.0015717100000000 ] - [ -0.0004829900000000, 0.0011307800000000, 0.0015653400000000 ] - [ -0.0004562200000000, 0.0011240500000000, 0.0015673800000000 ] - [ -0.0007431900000000, -0.0009709700000000, 0.0015574500000000 ] - [ -0.0007308300000000, -0.0009883000000000, 0.0015892800000000 ] - [ -0.0007386700000000, -0.0009757000000000, 0.0015690100000000 ] - [ -0.0007438600000000, -0.0009572100000000, 0.0015608800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0027195400000000, 0.0093138900000000, -0.0276803300000000 ] - [ -0.0029001400000000, -0.0030027400000000, -0.0047466300000000 ] - [ 0.0035572200000000, 0.0051446600000000, -0.0095604800000000 ] - [ -0.0033322400000000, -0.0045156500000000, -0.0067014700000000 ] - [ -0.0000186300000000, 0.0058810500000000, -0.0070240700000000 ] - [ 0.0257815300000000, 0.0050418000000000, -0.0321538800000000 ] - [ -0.0032466600000000, -0.0060270900000000, -0.0041185300000000 ] - [ -0.0016578500000000, -0.0025888100000000, -0.0024851500000000 ] - [ 0.0007072700000000, -0.0001141800000000, -0.0008318600000000 ] - [ -0.0006261300000000, 0.0007494300000000, -0.0006662000000000 ] - [ 0.0000101400000000, 0.0005718000000000, 0.0010300600000000 ] - [ 0.0000592400000000, -0.0010382200000000, -0.0007898800000000 ] - [ -0.0002333700000000, 0.0006938700000000, 0.0023858000000000 ] - [ 0.0003397000000000, 0.0000499000000000, 0.0027678700000000 ] - [ 0.0008362400000000, -0.0004423100000000, 0.0024045900000000 ] - [ -0.0011187000000000, -0.0002562200000000, 0.0024462600000000 ] - [ 0.0000571700000000, -0.0000340500000000, -0.0003307900000000 ] - [ -0.0000239800000000, 0.0000728500000000, -0.0003478000000000 ] - [ -0.0001074700000000, -0.0000120300000000, -0.0003325000000000 ] - [ 0.0000623600000000, -0.0000512200000000, -0.0003192100000000 ] - [ 0.0000263900000000, -0.0000452600000000, 0.0024550900000000 ] - [ -0.0000212600000000, 0.0000506100000000, 0.0026353200000000 ] - [ -0.0000705800000000, 0.0000622300000000, 0.0025027600000000 ] - [ 0.0000485600000000, -0.0000446300000000, 0.0024283900000000 ] - [ 0.0003202500000000, 0.0001930400000000, 0.0006181400000000 ] - [ 0.0006393000000000, -0.0003812900000000, 0.0003324000000000 ] - [ 0.0037457000000000, 0.0066654800000000, -0.0282785200000000 ] - [ -0.0010520200000000, -0.0000899100000000, 0.0005170400000000 ] - [ 0.0033415200000000, 0.0000072100000000, -0.0013210800000000 ] - [ -0.0024458000000000, -0.0044911300000000, -0.0025221600000000 ] - [ 0.0018470800000000, 0.0034090100000000, 0.0005220000000000 ] - [ -0.0019277700000000, 0.0019163000000000, -0.0016043800000000 ] - [ 0.0000185300000000, 0.0000452200000000, 0.0029536500000000 ] - [ 0.0000127600000000, -0.0000479700000000, 0.0029798100000000 ] - [ -0.0000183100000000, -0.0000377000000000, 0.0030048000000000 ] - [ -0.0000096700000000, 0.0000121700000000, 0.0028910900000000 ] - [ -0.0011794500000000, 0.0007091500000000, -0.0010853500000000 ] - [ 0.0003205100000000, 0.0004073400000000, -0.0004338400000000 ] - [ 0.0001331600000000, -0.0013636700000000, -0.0001432600000000 ] - [ -0.0000259800000000, 0.0000635100000000, -0.0030475000000000 ] - [ 0.0000829800000000, 0.0000103300000000, 0.0030826600000000 ] - [ -0.0001448900000000, 0.0001114600000000, 0.0029148500000000 ] - [ 0.0000165500000000, 0.0000089700000000, 0.0028572800000000 ] - [ 0.0000410300000000, -0.0000929700000000, 0.0029961200000000 ] - [ 0.0000049500000000, 0.0000024000000000, -0.0010409600000000 ] - [ -0.0000015600000000, 0.0000046500000000, -0.0010502600000000 ] - [ 0.0000038000000000, 0.0000023200000000, -0.0010392900000000 ] - [ -0.0000040800000000, -0.0000099100000000, -0.0010300200000000 ] - [ -0.0361588700000000, -0.0368111500000000, 0.1059007100000000 ] - [ 0.0016149200000000, -0.0004423000000000, 0.0004576500000000 ] - [ -0.0005689100000000, -0.0000669800000000, 0.0008652700000000 ] - [ 0.0016037400000000, 0.0015733900000000, -0.0004345600000000 ] - [ -0.0004452800000000, -0.0017702400000000, 0.0032699100000000 ] - [ 0.0009668900000000, 0.0032590200000000, 0.0043438900000000 ] - [ -0.0063426700000000, 0.0080456900000000, 0.0109253700000000 ] - [ 0.0009899100000000, 0.0007557700000000, 0.0002701800000000 ] - [ 0.0006261100000000, 0.0004833800000000, 0.0032809200000000 ] - [ 0.0001480900000000, 0.0017885300000000, 0.0002697100000000 ] - [ -0.0002161400000000, -0.0021858800000000, 0.0043269900000000 ] - [ 0.0092511400000000, -0.0032830800000000, 0.0109334800000000 ] - [ -0.0060820100000000, 0.0098320500000000, -0.0048041000000000 ] - [ 0.0027581300000000, 0.0016322900000000, 0.0033978100000000 ] - [ 0.0057053900000000, -0.0141309500000000, -0.0078990200000000 ] - [ 0.0028198100000000, -0.0005186300000000, 0.0033273100000000 ] - [ -0.0130644200000000, -0.0018528400000000, -0.0079288400000000 ] - [ 0.0085189100000000, 0.0011436200000000, -0.0047618900000000 ] - [ -0.0020835600000000, 0.0018634000000000, 0.0033864100000000 ] - [ 0.0002799800000000, 0.0034343400000000, 0.0033405900000000 ] - [ 0.0076185300000000, 0.0144461600000000, -0.0133961400000000 ] - [ -0.0001117200000000, -0.0017154400000000, 0.0027729900000000 ] - [ -0.0011042900000000, -0.0005331300000000, 0.0024262800000000 ] - [ -0.0012197200000000, -0.0018718300000000, 0.0028690000000000 ] - [ 0.0007486600000000, 0.0007872100000000, -0.0014615300000000 ] - [ 0.0008558100000000, 0.0010079000000000, -0.0016746700000000 ] - [ 0.0005299900000000, 0.0011197100000000, -0.0016673700000000 ] - [ 0.0008041300000000, 0.0010224700000000, -0.0015105400000000 ] - [ 0.0003155800000000, -0.0012266200000000, -0.0015862300000000 ] - [ 0.0005748100000000, -0.0012086100000000, -0.0015770600000000 ] - [ 0.0007251500000000, -0.0010528300000000, -0.0016060700000000 ] - [ 0.0002985500000000, -0.0010375000000000, -0.0014749600000000 ] - [ -0.0012955200000000, 0.0002258900000000, -0.0015296900000000 ] - [ -0.0010380000000000, 0.0002175000000000, -0.0015342800000000 ] - [ -0.0011939700000000, -0.0001025000000000, -0.0015673000000000 ] - [ -0.0013321200000000, 0.0003111400000000, -0.0016622700000000 ] - [ 0.0010034700000000, -0.0006302300000000, 0.0001315900000000 ] - [ -0.0010530100000000, 0.0001494800000000, -0.0008203800000000 ] - [ -0.0002408200000000, -0.0001333300000000, 0.0001223500000000 ] - [ 0.0013706200000000, -0.0002421900000000, 0.0013363800000000 ] - [ 0.0002197300000000, -0.0001774200000000, 0.0001367600000000 ] - [ -0.0000991700000000, -0.0000205600000000, 0.0001226600000000 ] - [ -0.0005116400000000, 0.0012495200000000, 0.0013370800000000 ] - [ 0.0002265100000000, 0.0008827300000000, -0.0008297300000000 ] - [ -0.0007706300000000, -0.0010441200000000, 0.0012668100000000 ] - [ 0.0005153800000000, 0.0005606900000000, -0.0006019500000000 ] - [ -0.0004605700000000, 0.0000498700000000, -0.0005883600000000 ] - [ -0.0003026300000000, -0.0003186700000000, 0.0007122000000000 ] - [ 0.0007108500000000, 0.0009361100000000, -0.0015313100000000 ] - [ 0.0007269100000000, 0.0010191800000000, -0.0016915100000000 ] - [ 0.0007985700000000, 0.0010425900000000, -0.0016998400000000 ] - [ 0.0007167800000000, 0.0009354800000000, -0.0014885000000000 ] - [ 0.0004502100000000, -0.0011263800000000, -0.0015582600000000 ] - [ 0.0005001900000000, -0.0010597700000000, -0.0016865000000000 ] - [ 0.0004959800000000, -0.0011713700000000, -0.0015955100000000 ] - [ 0.0004657900000000, -0.0011443400000000, -0.0015544000000000 ] - [ -0.0013086400000000, 0.0001769500000000, -0.0016293500000000 ] - [ -0.0011454000000000, 0.0001056000000000, -0.0016021800000000 ] - [ -0.0011161700000000, 0.0001357800000000, -0.0014968900000000 ] - [ -0.0012591400000000, 0.0001601500000000, -0.0016096800000000 ] - [ 0.0003327100000000, -0.0001674900000000, 0.0002013700000000 ] - [ 0.0003472800000000, -0.0002013500000000, 0.0002094900000000 ] - [ 0.0003630000000000, -0.0001686900000000, 0.0002083700000000 ] - [ 0.0003343600000000, -0.0001566000000000, 0.0002105900000000 ] - [ -0.0000392800000000, 0.0003821700000000, 0.0002129300000000 ] - [ 0.0000055700000000, 0.0003896400000000, 0.0002000800000000 ] - [ -0.0000082300000000, 0.0003847900000000, 0.0002102200000000 ] - [ -0.0000371900000000, 0.0003862900000000, 0.0002097200000000 ] - [ -0.0003120900000000, -0.0002075800000000, 0.0002131400000000 ] - [ -0.0003344300000000, -0.0001933800000000, 0.0001875400000000 ] - [ -0.0003258100000000, -0.0002072100000000, 0.0002067000000000 ] - [ -0.0003230100000000, -0.0002289600000000, 0.0002198400000000 ]