# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4bd0d114-08c7-4d95-82ab-e3ede5d9030b/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 Sr7(H6Br)2 / P-6 (174) / materials id 23828](https://mdr.nims.go.jp/datasets/14256759-a838-4f36-b2cd-de01cd2d1010) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-6" number: 174 Hall_symbol: "P -6"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.850058689999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.925029350000000, 8.530401060000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.948672140000000 ] # c points: - symbol: H # 1 coordinates: [ 0.437879980000000, 0.880019650000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.442139670000000, 0.562120020000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.119980350000000, 0.557860330000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.944791620000000, 0.226228360000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.281436740000000, 0.055208380000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.773771640000000, 0.718563260000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.609056980000000, 0.790011980000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.180955000000000, 0.390943020000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.209988020000000, 0.819045000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.909533800000000, 0.604785870000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.395214130000000, 0.304747930000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.695252070000000, 0.090466200000000, 0.000000000000000 ] mass: 1.007940 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 79.904000 - symbol: Sr # 15 coordinates: [ 0.050098880000000, 0.776526790000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.925771360000000, 0.359382390000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.433611040000000, 0.074228640000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.640617610000000, 0.566388960000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.223473210000000, 0.273572100000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 21 coordinates: [ 0.726427900000000, 0.949901120000000, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.101522237731966, 0.058613891303677, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.117227782488342, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.253249691173398 ] # c*unit_cell: lattice: - [ 9.850058689999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.925029350000000, 8.530401060000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.948672140000000 ] # c points: - symbol: H # 1 coordinates: [ 0.437879980000000, 0.880019650000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.442139670000000, 0.562120020000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.119980350000000, 0.557860330000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.944791620000000, 0.226228360000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.281436740000000, 0.055208380000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.773771640000000, 0.718563260000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.609056980000000, 0.790011980000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.180955000000000, 0.390943020000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.209988020000000, 0.819045000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.909533800000000, 0.604785870000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.395214130000000, 0.304747930000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.695252070000000, 0.090466200000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.050098880000000, 0.776526790000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.925771360000000, 0.359382390000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.433611040000000, 0.074228640000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.640617610000000, 0.566388960000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.223473210000000, 0.273572100000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.726427900000000, 0.949901120000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 21supercell: lattice: - [ 9.850058689999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.925029350000000, 8.530401060000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.846016420000002 ] # c points: - symbol: H # 1 coordinates: [ 0.437879980000000, 0.880019650000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.437879980000000, 0.880019650000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.437879980000000, 0.880019650000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.442139670000000, 0.562120020000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.442139670000000, 0.562120020000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 6 coordinates: [ 0.442139670000000, 0.562120020000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 4 - symbol: H # 7 coordinates: [ 0.119980350000000, 0.557860330000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.119980350000000, 0.557860330000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.119980350000000, 0.557860330000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 7 - symbol: H # 10 coordinates: [ 0.944791620000000, 0.226228360000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.944791620000000, 0.226228360000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 12 coordinates: [ 0.944791620000000, 0.226228360000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 10 - symbol: H # 13 coordinates: [ 0.281436740000000, 0.055208380000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.281436740000000, 0.055208380000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.281436740000000, 0.055208380000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.773771640000000, 0.718563260000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.773771640000000, 0.718563260000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 18 coordinates: [ 0.773771640000000, 0.718563260000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 16 - symbol: H # 19 coordinates: [ 0.609056980000000, 0.790011980000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.609056980000000, 0.790011980000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.609056980000000, 0.790011980000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 19 - symbol: H # 22 coordinates: [ 0.180955000000000, 0.390943020000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.180955000000000, 0.390943020000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 22 - symbol: H # 24 coordinates: [ 0.180955000000000, 0.390943020000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 22 - symbol: H # 25 coordinates: [ 0.209988020000000, 0.819045000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.209988020000000, 0.819045000000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.209988020000000, 0.819045000000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.909533800000000, 0.604785870000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.909533800000000, 0.604785870000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 30 coordinates: [ 0.909533800000000, 0.604785870000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 31 coordinates: [ 0.395214130000000, 0.304747930000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.395214130000000, 0.304747930000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.395214130000000, 0.304747930000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 31 - symbol: H # 34 coordinates: [ 0.695252070000000, 0.090466200000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.695252070000000, 0.090466200000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 34 - symbol: H # 36 coordinates: [ 0.695252070000000, 0.090466200000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 34 - symbol: Br # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 40 - symbol: Sr # 43 coordinates: [ 0.050098880000000, 0.776526790000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.050098880000000, 0.776526790000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 45 coordinates: [ 0.050098880000000, 0.776526790000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 46 coordinates: [ 0.925771360000000, 0.359382390000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 47 coordinates: [ 0.925771360000000, 0.359382390000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 48 coordinates: [ 0.925771360000000, 0.359382390000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 49 coordinates: [ 0.433611040000000, 0.074228640000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.433611040000000, 0.074228640000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.433611040000000, 0.074228640000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.640617610000000, 0.566388960000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 53 coordinates: [ 0.640617610000000, 0.566388960000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 54 coordinates: [ 0.640617610000000, 0.566388960000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 58 coordinates: [ 0.223473210000000, 0.273572100000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 59 coordinates: [ 0.223473210000000, 0.273572100000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 60 coordinates: [ 0.223473210000000, 0.273572100000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 61 coordinates: [ 0.726427900000000, 0.949901120000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.726427900000000, 0.949901120000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.726427900000000, 0.949901120000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 61born_effective_charge:- # 1 (H) - [ -0.957323830000000, 0.031320610000000, 0.000000000000000 ] - [ 0.010457050000000, -1.003227670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.045921240000000 ]- # 2 (H) - [ -1.009841967438478, 0.019864310824503, 0.000000000000000 ] - [ -0.000999249221773, -0.950709532561522, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.045921240000000 ]- # 3 (H) - [ -0.973661452579866, -0.019889580805078, 0.000000000000000 ] - [ -0.040753140755885, -0.986890047420134, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.045921240000000 ]- # 4 (H) - [ -0.968946970000000, 0.023571810000000, 0.000000000000000 ] - [ 0.022226250000000, -0.979514780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.935238280000000 ]- # 5 (H) - [ -0.996703969202225, -0.006200739041399, 0.000000000000000 ] - [ -0.007546299034204, -0.951757780797775, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.935238280000000 ]- # 6 (H) - [ -0.957041685798958, -0.015352730993804, 0.000000000000000 ] - [ -0.016698290927899, -0.991420064201042, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.935238280000000 ]- # 7 (H) - [ -0.944601300000000, -0.018834710000000, 0.000000000000000 ] - [ -0.032932550000000, -0.999554280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.901163860000000 ]- # 8 (H) - [ -0.963400153879967, 0.043786073410268, 0.000000000000000 ] - [ 0.029688233304657, -0.980755426120033, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.901163860000000 ]- # 9 (H) - [ -1.008231916132428, -0.003804603296026, 0.000000000000000 ] - [ -0.017902443390678, -0.935923663867572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.901163860000000 ]- # 10 (H) - [ -1.023659900000000, -0.027566910000000, 0.000000000000000 ] - [ -0.004738550000000, -1.027872830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.926246690000000 ]- # 11 (H) - [ -1.040808272003839, -0.005162067182812, 0.000000000000000 ] - [ 0.017666292767184, -1.010724457996161, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.926246690000000 ]- # 12 (H) - [ -1.012830922976090, -0.001513562803998, 0.000000000000000 ] - [ 0.021314797173926, -1.038701807023910, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.926246690000000 ]- # 13 (Br) - [ -1.263898990000000, 0.004645980000000, 0.000000000000000 ] - [ -0.004645980000000, -1.263898990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.362675070000000 ]- # 14 (Br) - [ -1.211921420000000, -0.019725220000000, 0.000000000000000 ] - [ 0.019725220000000, -1.211921420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.350233710000000 ]- # 15 (Sr) - [ 2.099965520000000, -0.003582810000000, 0.000000000000000 ] - [ -0.004439250000000, 2.057942840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.084568880000000 ]- # 16 (Sr) - [ 2.124015380000000, 0.038262420000000, 0.000000000000000 ] - [ -0.034667970000000, 1.994328150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.004786810000000 ]- # 17 (Sr) - [ 2.025193514982696, 0.091722800511825, 0.000000000000000 ] - [ 0.018792410324630, 2.093150015017304, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.004786810000000 ]- # 18 (Sr) - [ 2.028306399953183, -0.020589635328401, 0.000000000000000 ] - [ -0.093520025362055, 2.090037130046817, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.004786810000000 ]- # 19 (Sr) - [ 1.918494880000000, -0.115818900000000, 0.000000000000000 ] - [ 0.115818900000000, 1.918494880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.870551900000000 ]- # 20 (Sr) - [ 2.064974856124035, -0.015762619194959, 0.000000000000000 ] - [ -0.016619059219723, 2.092933503875965, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.084568880000000 ]- # 21 (Sr) - [ 2.071922163875212, 0.020630089240793, 0.000000000000000 ] - [ 0.019773649175604, 2.085986196124788, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.084568880000000 ]dielectric_constant: - [ 4.389280590000000, 0.000001810000000, 0.000000000000000 ] - [ -0.000001820000000, 4.389280590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.233962140000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0194129500000000, -0.0004698200000000, 0.0000000000000000 ] - [ -0.0002806100000000, 0.0001876500000000, -0.0000410200000000 ] - [ -0.0002806100000000, 0.0001876500000000, 0.0000410200000000 ] - [ 0.0002872400000000, -0.0011360600000000, 0.0000000000000000 ] - [ -0.0000327000000000, -0.0001749800000000, 0.0000397200000000 ] - [ -0.0000327000000000, -0.0001749800000000, -0.0000397200000000 ] - [ 0.0000203500000000, 0.0009809000000000, 0.0000000000000000 ] - [ -0.0002613000000000, 0.0000422300000000, 0.0000233800000000 ] - [ -0.0002613000000000, 0.0000422300000000, -0.0000233800000000 ] - [ 0.0002330600000000, 0.0008470000000000, 0.0000000000000000 ] - [ 0.0000356100000000, 0.0001157000000000, 0.0000521900000000 ] - [ 0.0000356100000000, 0.0001157000000000, -0.0000521900000000 ] - [ 0.0020753200000000, -0.0016738500000000, 0.0000000000000000 ] - [ 0.0001911800000000, 0.0000010300000000, -0.0001329100000000 ] - [ 0.0001911800000000, 0.0000010300000000, 0.0001329100000000 ] - [ 0.0008880700000000, -0.0004531100000000, 0.0000000000000000 ] - [ 0.0002108600000000, -0.0000830000000000, 0.0001157500000000 ] - [ 0.0002108600000000, -0.0000830000000000, -0.0001157500000000 ] - [ 0.0004825200000000, -0.0003628300000000, -0.0010724700000000 ] - [ 0.0004825200000000, -0.0003628300000000, 0.0010724700000000 ] - [ -0.0001330000000000, 0.0000631300000000, 0.0000000000000000 ] - [ 0.0001913800000000, -0.0000107400000000, 0.0000270000000000 ] - [ 0.0001913800000000, -0.0000107400000000, -0.0000270000000000 ] - [ 0.0001411600000000, 0.0000167700000000, 0.0000000000000000 ] - [ 0.0009701800000000, 0.0002745700000000, 0.0019294300000000 ] - [ 0.0009701800000000, 0.0002745700000000, -0.0019294300000000 ] - [ -0.0001386200000000, -0.0001200400000000, 0.0000000000000000 ] - [ 0.0003675200000000, 0.0003412000000000, 0.0001488700000000 ] - [ 0.0003675200000000, 0.0003412000000000, -0.0001488700000000 ] - [ -0.0000212400000000, 0.0001657100000000, 0.0000000000000000 ] - [ 0.0000442100000000, -0.0004127300000000, 0.0000169000000000 ] - [ 0.0000442100000000, -0.0004127300000000, -0.0000169000000000 ] - [ -0.0000406700000000, -0.0001481600000000, 0.0000000000000000 ] - [ 0.0001413900000000, 0.0006656000000000, -0.0007651200000000 ] - [ 0.0001413900000000, 0.0006656000000000, 0.0007651200000000 ] - [ -0.0000027200000000, 0.0000542000000000, 0.0000000000000000 ] - [ 0.0009467900000000, 0.0000179200000000, -0.0002306900000000 ] - [ 0.0009467900000000, 0.0000179200000000, 0.0002306900000000 ] - [ 0.0001569100000000, -0.0000306500000000, 0.0000000000000000 ] - [ -0.0001025400000000, -0.0000506800000000, 0.0000000000000000 ] - [ -0.0001388300000000, -0.0000536100000000, -0.0000512800000000 ] - [ -0.0001388300000000, -0.0000536100000000, 0.0000512800000000 ] - [ -0.0048493600000000, -0.0014377800000000, 0.0000000000000000 ] - [ -0.0001324700000000, -0.0000055500000000, 0.0004178600000000 ] - [ -0.0001324700000000, -0.0000055500000000, -0.0004178600000000 ] - [ 0.0000094000000000, -0.0006015000000000, -0.0000427100000000 ] - [ 0.0000094000000000, -0.0006015000000000, 0.0000427100000000 ] - [ 0.0000491400000000, -0.0000549600000000, 0.0000000000000000 ] - [ 0.0024562400000000, 0.0009056400000000, -0.0009696100000000 ] - [ 0.0024562400000000, 0.0009056400000000, 0.0009696100000000 ] - [ 0.0001720000000000, 0.0000026600000000, 0.0000000000000000 ] - [ -0.0004527200000000, 0.0004029800000000, 0.0002262400000000 ] - [ -0.0004527200000000, 0.0004029800000000, -0.0002262400000000 ] - [ -0.0001323400000000, 0.0000456600000000, 0.0000000000000000 ] - [ 0.0033203400000000, 0.0000594900000000, 0.0004008400000000 ] - [ 0.0033203400000000, 0.0000594900000000, -0.0004008400000000 ] - [ 0.0001014100000000, -0.0000414200000000, 0.0000000000000000 ] - [ -0.0005205000000000, 0.0006197200000000, 0.0000000000000000 ] - [ -0.0002136100000000, 0.0001662200000000, 0.0000071700000000 ] - [ -0.0002136100000000, 0.0001662200000000, -0.0000071700000000 ] - [ 0.0058191200000000, 0.0003703900000000, 0.0000000000000000 ] - [ -0.0001502900000000, -0.0002501000000000, -0.0005098800000000 ] - [ -0.0001502900000000, -0.0002501000000000, 0.0005098800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0191160900000000, 0.0006020400000000, 0.0000000000000000 ] - [ 0.0003454800000000, 0.0000968600000000, 0.0000481300000000 ] - [ 0.0003454800000000, 0.0000968600000000, -0.0000481300000000 ] - [ -0.0000739000000000, 0.0009366800000000, 0.0000000000000000 ] - [ 0.0002452300000000, -0.0000233600000000, -0.0000312100000000 ] - [ 0.0002452300000000, -0.0000233600000000, 0.0000312100000000 ] - [ -0.0002988300000000, -0.0010675800000000, 0.0000000000000000 ] - [ -0.0000160000000000, -0.0001281800000000, -0.0000150700000000 ] - [ -0.0000160000000000, -0.0001281800000000, 0.0000150700000000 ] - [ -0.0003124800000000, -0.0008019700000000, 0.0000000000000000 ] - [ -0.0001160200000000, -0.0000762100000000, -0.0000459600000000 ] - [ -0.0001160200000000, -0.0000762100000000, 0.0000459600000000 ] - [ -0.0020134200000000, 0.0017375800000000, 0.0000000000000000 ] - [ -0.0001147700000000, 0.0000494200000000, 0.0001376400000000 ] - [ -0.0001147700000000, 0.0000494200000000, -0.0001376400000000 ] - [ -0.0008829600000000, 0.0003606700000000, 0.0000000000000000 ] - [ -0.0002051100000000, -0.0000062300000000, -0.0001089000000000 ] - [ -0.0002051100000000, -0.0000062300000000, 0.0001089000000000 ] - [ -0.0006449100000000, 0.0006190000000000, 0.0010758000000000 ] - [ -0.0006449100000000, 0.0006190000000000, -0.0010758000000000 ] - [ -0.0000284000000000, 0.0001934100000000, 0.0000000000000000 ] - [ 0.0001113800000000, 0.0000244100000000, -0.0000223200000000 ] - [ 0.0001113800000000, 0.0000244100000000, 0.0000223200000000 ] - [ 0.0001614900000000, -0.0000052000000000, 0.0000000000000000 ] - [ -0.0011151500000000, -0.0005418300000000, -0.0019347700000000 ] - [ -0.0011151500000000, -0.0005418300000000, 0.0019347700000000 ] - [ -0.0000027500000000, -0.0001472800000000, 0.0000000000000000 ] - [ -0.0004819100000000, -0.0001753900000000, -0.0001410300000000 ] - [ -0.0004819100000000, -0.0001753900000000, 0.0001410300000000 ] - [ -0.0000899000000000, 0.0000027900000000, 0.0000000000000000 ] - [ -0.0001302500000000, 0.0002281300000000, -0.0000089500000000 ] - [ -0.0001302500000000, 0.0002281300000000, 0.0000089500000000 ] - [ -0.0000498700000000, -0.0000331100000000, 0.0000000000000000 ] - [ 0.0000527900000000, -0.0006550600000000, 0.0007781300000000 ] - [ 0.0000527900000000, -0.0006550600000000, -0.0007781300000000 ] - [ 0.0002042400000000, -0.0000423800000000, 0.0000000000000000 ] - [ -0.0009478700000000, -0.0000170700000000, 0.0001645900000000 ] - [ -0.0009478700000000, -0.0000170700000000, -0.0001645900000000 ] - [ -0.0001569900000000, 0.0000313800000000, 0.0000000000000000 ] - [ 0.0001022000000000, 0.0000468500000000, 0.0000000000000000 ] - [ 0.0001394700000000, 0.0000536100000000, -0.0000108500000000 ] - [ 0.0001394700000000, 0.0000536100000000, 0.0000108500000000 ] - [ 0.0052319300000000, 0.0014443200000000, 0.0000000000000000 ] - [ 0.0004894300000000, 0.0000028500000000, -0.0004153900000000 ] - [ 0.0004894300000000, 0.0000028500000000, 0.0004153900000000 ] - [ 0.0000045200000000, 0.0007265400000000, 0.0000457800000000 ] - [ 0.0000045200000000, 0.0007265400000000, -0.0000457800000000 ] - [ -0.0000376700000000, 0.0001770800000000, 0.0000000000000000 ] - [ -0.0023806100000000, -0.0009629000000000, 0.0009514200000000 ] - [ -0.0023806100000000, -0.0009629000000000, -0.0009514200000000 ] - [ -0.0000739300000000, -0.0000728300000000, 0.0000000000000000 ] - [ 0.0003385400000000, -0.0004497100000000, -0.0002231300000000 ] - [ 0.0003385400000000, -0.0004497100000000, 0.0002231300000000 ] - [ 0.0000211300000000, -0.0000952200000000, 0.0000000000000000 ] - [ -0.0033211000000000, -0.0000572200000000, -0.0003954100000000 ] - [ -0.0033211000000000, -0.0000572200000000, 0.0003954100000000 ] - [ -0.0001004300000000, 0.0000403000000000, 0.0000000000000000 ] - [ 0.0003437800000000, -0.0003094100000000, 0.0000000000000000 ] - [ 0.0000373700000000, 0.0001438400000000, -0.0000039200000000 ] - [ 0.0000373700000000, 0.0001438400000000, 0.0000039200000000 ] - [ -0.0055836200000000, -0.0005799000000000, 0.0000000000000000 ] - [ -0.0000283700000000, -0.0000605800000000, 0.0005125200000000 ] - [ -0.0000283700000000, -0.0000605800000000, -0.0005125200000000 ]- atom: 1 displacement: [ -0.0050000000013047, 0.0086602540370911, 0.0000000000000000 ] forces: - [ 0.0092406300000000, -0.0125150400000000, 0.0000000000000000 ] - [ 0.0002284000000000, -0.0003509400000000, -0.0000183500000000 ] - [ 0.0002284000000000, -0.0003509400000000, 0.0000183500000000 ] - [ -0.0009776800000000, 0.0016398200000000, 0.0000000000000000 ] - [ -0.0001460900000000, 0.0000617400000000, -0.0002991400000000 ] - [ -0.0001460900000000, 0.0000617400000000, 0.0002991400000000 ] - [ 0.0007668700000000, 0.0006908600000000, 0.0000000000000000 ] - [ 0.0002514200000000, 0.0000229300000000, -0.0002862400000000 ] - [ 0.0002514200000000, 0.0000229300000000, 0.0002862400000000 ] - [ 0.0001103600000000, -0.0000412400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000803300000000, 0.0000307900000000 ] - [ 0.0000000000000000, 0.0000803300000000, -0.0000307900000000 ] - [ -0.0025136400000000, 0.0012268100000000, 0.0000000000000000 ] - [ -0.0003644800000000, -0.0001742900000000, 0.0004720300000000 ] - [ -0.0003644800000000, -0.0001742900000000, -0.0004720300000000 ] - [ -0.0004817000000000, 0.0000102600000000, 0.0000000000000000 ] - [ -0.0001525900000000, -0.0000795900000000, -0.0001039000000000 ] - [ -0.0001525900000000, -0.0000795900000000, 0.0001039000000000 ] - [ -0.0008967000000000, 0.0000003900000000, 0.0008783500000000 ] - [ -0.0008967000000000, 0.0000003900000000, -0.0008783500000000 ] - [ -0.0001182900000000, 0.0000525800000000, 0.0000000000000000 ] - [ 0.0001486700000000, 0.0005199100000000, 0.0000306200000000 ] - [ 0.0001486700000000, 0.0005199100000000, -0.0000306200000000 ] - [ 0.0001569900000000, 0.0000808800000000, 0.0000000000000000 ] - [ -0.0001573200000000, -0.0008625200000000, -0.0004602100000000 ] - [ -0.0001573200000000, -0.0008625200000000, 0.0004602100000000 ] - [ -0.0000090300000000, -0.0002534900000000, 0.0000000000000000 ] - [ -0.0000810700000000, 0.0000876300000000, -0.0000495200000000 ] - [ -0.0000810700000000, 0.0000876300000000, 0.0000495200000000 ] - [ -0.0000155200000000, 0.0001097300000000, 0.0000000000000000 ] - [ -0.0004086100000000, 0.0005428900000000, 0.0000216800000000 ] - [ -0.0004086100000000, 0.0005428900000000, -0.0000216800000000 ] - [ -0.0001206500000000, 0.0000337200000000, 0.0000000000000000 ] - [ 0.0009051200000000, 0.0000983600000000, -0.0005279000000000 ] - [ 0.0009051200000000, 0.0000983600000000, 0.0005279000000000 ] - [ 0.0001864300000000, -0.0000417900000000, 0.0000000000000000 ] - [ -0.0005284600000000, -0.0000593300000000, -0.0000762200000000 ] - [ -0.0005284600000000, -0.0000593300000000, 0.0000762200000000 ] - [ -0.0001311400000000, -0.0000195500000000, 0.0000000000000000 ] - [ 0.0001114300000000, 0.0007792100000000, 0.0000000000000000 ] - [ 0.0001075800000000, 0.0002804800000000, 0.0001593400000000 ] - [ 0.0001075800000000, 0.0002804800000000, -0.0001593400000000 ] - [ 0.0010758500000000, 0.0015762000000000, 0.0000000000000000 ] - [ 0.0002289000000000, 0.0002008500000000, -0.0000947200000000 ] - [ 0.0002289000000000, 0.0002008500000000, 0.0000947200000000 ] - [ -0.0006260300000000, -0.0004326900000000, -0.0001078900000000 ] - [ -0.0006260300000000, -0.0004326900000000, 0.0001078900000000 ] - [ -0.0001956600000000, -0.0000739200000000, 0.0000000000000000 ] - [ -0.0001148000000000, 0.0010755000000000, 0.0022012300000000 ] - [ -0.0001148000000000, 0.0010755000000000, -0.0022012300000000 ] - [ -0.0001249200000000, 0.0000371300000000, 0.0000000000000000 ] - [ 0.0007366200000000, -0.0005847500000000, -0.0001650400000000 ] - [ 0.0007366200000000, -0.0005847500000000, 0.0001650400000000 ] - [ 0.0001996400000000, -0.0001763400000000, 0.0000000000000000 ] - [ -0.0017633300000000, 0.0018313100000000, -0.0010010600000000 ] - [ -0.0017633300000000, 0.0018313100000000, 0.0010010600000000 ] - [ -0.0000489300000000, 0.0001797000000000, 0.0000000000000000 ] - [ 0.0005438300000000, -0.0010313300000000, 0.0000000000000000 ] - [ 0.0001504900000000, -0.0001982300000000, 0.0000314900000000 ] - [ 0.0001504900000000, -0.0001982300000000, -0.0000314900000000 ] - [ -0.0024722600000000, 0.0029686700000000, 0.0000000000000000 ] - [ -0.0001090100000000, 0.0003235800000000, 0.0000865300000000 ] - [ -0.0001090100000000, 0.0003235800000000, -0.0000865300000000 ]- atom: 1 displacement: [ 0.0050000000013047, -0.0086602540370911, 0.0000000000000000 ] forces: - [ -0.0090945200000000, 0.0127778200000000, 0.0000000000000000 ] - [ -0.0001633000000000, 0.0006357900000000, 0.0000266500000000 ] - [ -0.0001633000000000, 0.0006357900000000, -0.0000266500000000 ] - [ 0.0011997700000000, -0.0018502300000000, 0.0000000000000000 ] - [ 0.0003605000000000, -0.0002596000000000, 0.0003084400000000 ] - [ 0.0003605000000000, -0.0002596000000000, -0.0003084400000000 ] - [ -0.0010494300000000, -0.0007748200000000, 0.0000000000000000 ] - [ -0.0005331300000000, -0.0001091100000000, 0.0002966200000000 ] - [ -0.0005331300000000, -0.0001091100000000, -0.0002966200000000 ] - [ -0.0001906000000000, 0.0000786800000000, 0.0000000000000000 ] - [ -0.0000804300000000, -0.0000419100000000, -0.0000251400000000 ] - [ -0.0000804300000000, -0.0000419100000000, 0.0000251400000000 ] - [ 0.0025687000000000, -0.0011726200000000, 0.0000000000000000 ] - [ 0.0004355000000000, 0.0002211700000000, -0.0004634600000000 ] - [ 0.0004355000000000, 0.0002211700000000, 0.0004634600000000 ] - [ 0.0004882200000000, -0.0000942500000000, 0.0000000000000000 ] - [ 0.0001590700000000, -0.0000083100000000, 0.0001105700000000 ] - [ 0.0001590700000000, -0.0000083100000000, -0.0001105700000000 ] - [ 0.0007346800000000, 0.0002612600000000, -0.0008723600000000 ] - [ 0.0007346800000000, 0.0002612600000000, 0.0008723600000000 ] - [ -0.0000426000000000, 0.0002046400000000, 0.0000000000000000 ] - [ 0.0001528600000000, -0.0005081800000000, -0.0000260200000000 ] - [ 0.0001528600000000, -0.0005081800000000, 0.0000260200000000 ] - [ 0.0001455500000000, -0.0000693800000000, 0.0000000000000000 ] - [ 0.0000263800000000, 0.0005987600000000, 0.0004810000000000 ] - [ 0.0000263800000000, 0.0005987600000000, -0.0004810000000000 ] - [ -0.0001332200000000, -0.0000140700000000, 0.0000000000000000 ] - [ -0.0000310800000000, 0.0000819100000000, 0.0000583500000000 ] - [ -0.0000310800000000, 0.0000819100000000, -0.0000583500000000 ] - [ -0.0000959400000000, 0.0000603400000000, 0.0000000000000000 ] - [ 0.0003214000000000, -0.0007270800000000, -0.0000149600000000 ] - [ 0.0003214000000000, -0.0007270800000000, 0.0000149600000000 ] - [ 0.0000300300000000, -0.0002147400000000, 0.0000000000000000 ] - [ -0.0007070200000000, -0.0000911400000000, 0.0005415400000000 ] - [ -0.0007070200000000, -0.0000911400000000, -0.0005415400000000 ] - [ 0.0000156400000000, 0.0000534600000000, 0.0000000000000000 ] - [ 0.0005256600000000, 0.0000581300000000, 0.0000163800000000 ] - [ 0.0005256600000000, 0.0000581300000000, -0.0000163800000000 ] - [ 0.0001303400000000, 0.0000195900000000, 0.0000000000000000 ] - [ -0.0001116400000000, -0.0007736500000000, 0.0000000000000000 ] - [ -0.0001056200000000, -0.0002796500000000, -0.0002211100000000 ] - [ -0.0001056200000000, -0.0002796500000000, 0.0002211100000000 ] - [ -0.0007341600000000, -0.0015815800000000, 0.0000000000000000 ] - [ 0.0001292700000000, -0.0002048300000000, 0.0001019300000000 ] - [ 0.0001292700000000, -0.0002048300000000, -0.0001019300000000 ] - [ 0.0006382500000000, 0.0005601500000000, 0.0001105700000000 ] - [ 0.0006382500000000, 0.0005601500000000, -0.0001105700000000 ] - [ 0.0002067800000000, 0.0001973900000000, 0.0000000000000000 ] - [ 0.0001701400000000, -0.0010670000000000, -0.0022624100000000 ] - [ 0.0001701400000000, -0.0010670000000000, 0.0022624100000000 ] - [ 0.0002224800000000, -0.0001074700000000, 0.0000000000000000 ] - [ -0.0008534500000000, 0.0005306600000000, 0.0001701700000000 ] - [ -0.0008534500000000, 0.0005306600000000, -0.0001701700000000 ] - [ -0.0003117800000000, 0.0001257200000000, 0.0000000000000000 ] - [ 0.0017727800000000, -0.0019081200000000, 0.0009358600000000 ] - [ 0.0017727800000000, -0.0019081200000000, -0.0009358600000000 ] - [ 0.0000496500000000, -0.0001810700000000, 0.0000000000000000 ] - [ -0.0007133100000000, 0.0013470900000000, 0.0000000000000000 ] - [ -0.0003250500000000, 0.0005107600000000, -0.0000282000000000 ] - [ -0.0003250500000000, 0.0005107600000000, 0.0000282000000000 ] - [ 0.0023075200000000, -0.0032693300000000, 0.0000000000000000 ] - [ -0.0000711500000000, -0.0006344400000000, -0.0000798100000000 ] - [ -0.0000711500000000, -0.0006344400000000, 0.0000798100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000834800000000, 0.0001914000000000, -0.0159630700000000 ] - [ 0.0000769500000000, 0.0001928400000000, 0.0009743700000000 ] - [ -0.0000123900000000, 0.0000925900000000, 0.0009634400000000 ] - [ 0.0001057800000000, -0.0000942500000000, -0.0009233500000000 ] - [ 0.0003977200000000, -0.0002443500000000, 0.0005434900000000 ] - [ -0.0001822900000000, 0.0000463000000000, 0.0005342700000000 ] - [ -0.0001379100000000, -0.0000385200000000, -0.0009233700000000 ] - [ -0.0004069600000000, -0.0002383500000000, 0.0005434400000000 ] - [ 0.0001270600000000, 0.0001516100000000, 0.0005342500000000 ] - [ -0.0000396000000000, 0.0000178600000000, -0.0004702100000000 ] - [ 0.0000334700000000, 0.0000848400000000, 0.0002593600000000 ] - [ -0.0001132400000000, -0.0000458500000000, 0.0002537700000000 ] - [ 0.0000448000000000, 0.0000182800000000, -0.0008897100000000 ] - [ -0.0002567600000000, 0.0000038800000000, 0.0005682800000000 ] - [ 0.0003298800000000, 0.0000456000000000, 0.0005622700000000 ] - [ 0.0000025200000000, -0.0000423500000000, -0.0004363200000000 ] - [ 0.0001025400000000, -0.0001026500000000, 0.0002376700000000 ] - [ -0.0000961400000000, 0.0000140800000000, 0.0002322400000000 ] - [ -0.0013997500000000, 0.0005580600000000, 0.0004112800000000 ] - [ 0.0012453700000000, -0.0003040400000000, 0.0004013000000000 ] - [ -0.0000801000000000, 0.0001283700000000, 0.0004705200000000 ] - [ 0.0002185500000000, 0.0007657100000000, -0.0003731600000000 ] - [ 0.0000824700000000, -0.0007617000000000, -0.0003839000000000 ] - [ 0.0001512600000000, 0.0000053700000000, 0.0003343200000000 ] - [ 0.0016282700000000, 0.0003392900000000, 0.0010118400000000 ] - [ -0.0017779700000000, -0.0006078600000000, 0.0010037100000000 ] - [ -0.0000713400000000, -0.0001336300000000, 0.0004791900000000 ] - [ 0.0001942500000000, 0.0001796600000000, -0.0001924600000000 ] - [ -0.0003089700000000, -0.0000127600000000, -0.0002035100000000 ] - [ -0.0000557900000000, 0.0000844700000000, 0.0004498400000000 ] - [ 0.0002807900000000, -0.0004654200000000, -0.0002977400000000 ] - [ -0.0003706900000000, 0.0002858200000000, -0.0003099900000000 ] - [ -0.0000453000000000, -0.0000905400000000, 0.0003625800000000 ] - [ -0.0010043100000000, -0.0011280300000000, 0.0005029800000000 ] - [ 0.0012100100000000, 0.0011489000000000, 0.0004897400000000 ] - [ 0.0001012300000000, 0.0000061400000000, 0.0004465700000000 ] - [ 0.0001619700000000, -0.0000229100000000, -0.0003344600000000 ] - [ -0.0001622800000000, 0.0000230200000000, -0.0002785000000000 ] - [ -0.0000003300000000, 0.0000002200000000, 0.0004279600000000 ] - [ 0.0000006900000000, -0.0000015400000000, -0.0008181900000000 ] - [ 0.0000535200000000, 0.0002400300000000, 0.0004364400000000 ] - [ -0.0000528000000000, -0.0002390900000000, 0.0004994600000000 ] - [ 0.0001709200000000, -0.0000052300000000, 0.0022543200000000 ] - [ 0.0006146900000000, 0.0000390100000000, -0.0007830900000000 ] - [ -0.0002532300000000, -0.0000432700000000, -0.0007890000000000 ] - [ -0.0000571100000000, 0.0002794000000000, 0.0004492000000000 ] - [ 0.0000707700000000, -0.0001540500000000, 0.0004521400000000 ] - [ 0.0000056400000000, 0.0000619500000000, -0.0007882800000000 ] - [ -0.0013839000000000, 0.0021052400000000, 0.0010333500000000 ] - [ 0.0014511500000000, -0.0021253900000000, 0.0011262200000000 ] - [ 0.0000499000000000, -0.0000363300000000, -0.0011247900000000 ] - [ 0.0002426900000000, -0.0003117100000000, 0.0004154000000000 ] - [ -0.0003587500000000, 0.0002611200000000, 0.0004178000000000 ] - [ -0.0000564800000000, -0.0000251500000000, -0.0008073500000000 ] - [ -0.0000625000000000, -0.0014180100000000, 0.0026060900000000 ] - [ 0.0000623700000000, 0.0013163800000000, 0.0027399800000000 ] - [ 0.0000003100000000, 0.0000004600000000, -0.0011324200000000 ] - [ -0.0000883300000000, 0.0001580000000000, 0.0009869000000000 ] - [ -0.0000192100000000, 0.0003233500000000, -0.0005386300000000 ] - [ -0.0001561600000000, -0.0000082200000000, -0.0005427400000000 ] - [ -0.0001042400000000, -0.0001566100000000, 0.0049264100000000 ] - [ -0.0005922900000000, -0.0002794900000000, -0.0010170900000000 ] - [ 0.0004061000000000, -0.0000319600000000, -0.0010210100000000 ]- atom: 10 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003061900000000, 0.0004743300000000, 0.0000000000000000 ] - [ 0.0001084200000000, 0.0002324600000000, -0.0000695100000000 ] - [ 0.0001084200000000, 0.0002324600000000, 0.0000695100000000 ] - [ 0.0003951600000000, 0.0006556500000000, 0.0000000000000000 ] - [ 0.0001538900000000, 0.0000323300000000, 0.0001043000000000 ] - [ 0.0001538900000000, 0.0000323300000000, -0.0001043000000000 ] - [ -0.0008278300000000, 0.0000778500000000, 0.0000000000000000 ] - [ -0.0004552200000000, -0.0002893600000000, -0.0001607400000000 ] - [ -0.0004552200000000, -0.0002893600000000, 0.0001607400000000 ] - [ -0.0229493000000000, 0.0008521500000000, 0.0000000000000000 ] - [ -0.0004052300000000, 0.0001682600000000, -0.0001476000000000 ] - [ -0.0004052300000000, 0.0001682600000000, 0.0001476000000000 ] - [ 0.0007398300000000, -0.0005120200000000, 0.0000000000000000 ] - [ 0.0002229600000000, 0.0000136500000000, 0.0000544500000000 ] - [ 0.0002229600000000, 0.0000136500000000, -0.0000544500000000 ] - [ -0.0002948700000000, -0.0000878600000000, 0.0000000000000000 ] - [ -0.0000809900000000, -0.0001896600000000, 0.0000602600000000 ] - [ -0.0000809900000000, -0.0001896600000000, -0.0000602600000000 ] - [ -0.0000720700000000, 0.0003748300000000, 0.0001576400000000 ] - [ -0.0000720700000000, 0.0003748300000000, -0.0001576400000000 ] - [ -0.0000747100000000, 0.0001865900000000, 0.0000000000000000 ] - [ 0.0000942200000000, 0.0007766300000000, -0.0011065600000000 ] - [ 0.0000942200000000, 0.0007766300000000, 0.0011065600000000 ] - [ 0.0000433900000000, 0.0000726400000000, 0.0000000000000000 ] - [ 0.0000316800000000, -0.0001443800000000, -0.0000326800000000 ] - [ 0.0000316800000000, -0.0001443800000000, 0.0000326800000000 ] - [ -0.0000095100000000, -0.0001335200000000, 0.0000000000000000 ] - [ 0.0000589600000000, -0.0003431800000000, 0.0000895900000000 ] - [ 0.0000589600000000, -0.0003431800000000, -0.0000895900000000 ] - [ -0.0000566200000000, -0.0000106800000000, 0.0000000000000000 ] - [ 0.0006033100000000, 0.0000526600000000, -0.0004621300000000 ] - [ 0.0006033100000000, 0.0000526600000000, 0.0004621300000000 ] - [ 0.0000867000000000, -0.0000465500000000, 0.0000000000000000 ] - [ 0.0006374600000000, 0.0006611100000000, 0.0011425300000000 ] - [ 0.0006374600000000, 0.0006611100000000, -0.0011425300000000 ] - [ 0.0001012100000000, 0.0000367500000000, 0.0000000000000000 ] - [ 0.0007632200000000, -0.0015337400000000, -0.0015247200000000 ] - [ 0.0007632200000000, -0.0015337400000000, 0.0015247200000000 ] - [ -0.0001014400000000, -0.0000149000000000, 0.0000000000000000 ] - [ 0.0024226300000000, -0.0007584700000000, 0.0000000000000000 ] - [ 0.0002335300000000, -0.0000403900000000, -0.0001819800000000 ] - [ 0.0002335300000000, -0.0000403900000000, 0.0001819800000000 ] - [ 0.0000276100000000, 0.0008540800000000, 0.0000000000000000 ] - [ -0.0001185300000000, 0.0004041900000000, -0.0002325100000000 ] - [ -0.0001185300000000, 0.0004041900000000, 0.0002325100000000 ] - [ 0.0048573900000000, -0.0011626400000000, 0.0027260600000000 ] - [ 0.0048573900000000, -0.0011626400000000, -0.0027260600000000 ] - [ 0.0000807900000000, 0.0000656200000000, 0.0000000000000000 ] - [ -0.0009840200000000, -0.0003742500000000, -0.0001128400000000 ] - [ -0.0009840200000000, -0.0003742500000000, 0.0001128400000000 ] - [ -0.0001413000000000, -0.0001018000000000, 0.0000000000000000 ] - [ -0.0005326400000000, 0.0002668400000000, -0.0003447200000000 ] - [ -0.0005326400000000, 0.0002668400000000, 0.0003447200000000 ] - [ -0.0001709800000000, 0.0000937700000000, 0.0000000000000000 ] - [ 0.0000607400000000, -0.0004969200000000, 0.0000511900000000 ] - [ 0.0000607400000000, -0.0004969200000000, -0.0000511900000000 ] - [ 0.0001094700000000, -0.0000534400000000, 0.0000000000000000 ] - [ 0.0054253900000000, 0.0008944700000000, 0.0000000000000000 ] - [ -0.0001364300000000, 0.0000107300000000, -0.0005681600000000 ] - [ -0.0001364300000000, 0.0000107300000000, 0.0005681600000000 ] - [ 0.0038686900000000, 0.0013590200000000, 0.0000000000000000 ] - [ 0.0004691200000000, -0.0003710300000000, 0.0001195900000000 ] - [ 0.0004691200000000, -0.0003710300000000, -0.0001195900000000 ]- atom: 10 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002396100000000, -0.0001881100000000, 0.0000000000000000 ] - [ -0.0000434800000000, 0.0000521300000000, 0.0000787800000000 ] - [ -0.0000434800000000, 0.0000521300000000, -0.0000787800000000 ] - [ -0.0001805300000000, -0.0008484100000000, 0.0000000000000000 ] - [ 0.0000595800000000, -0.0002302500000000, -0.0000945600000000 ] - [ 0.0000595800000000, -0.0002302500000000, 0.0000945600000000 ] - [ 0.0005450900000000, -0.0001799500000000, 0.0000000000000000 ] - [ 0.0001759400000000, 0.0002035400000000, 0.0001702800000000 ] - [ 0.0001759400000000, 0.0002035400000000, -0.0001702800000000 ] - [ 0.0224273500000000, -0.0008824500000000, 0.0000000000000000 ] - [ 0.0003243500000000, -0.0001290700000000, 0.0001511800000000 ] - [ 0.0003243500000000, -0.0001290700000000, -0.0001511800000000 ] - [ -0.0006653700000000, 0.0005529800000000, 0.0000000000000000 ] - [ -0.0001496600000000, 0.0000351300000000, -0.0000479300000000 ] - [ -0.0001496600000000, 0.0000351300000000, 0.0000479300000000 ] - [ 0.0003020400000000, 0.0000031800000000, 0.0000000000000000 ] - [ 0.0000873800000000, 0.0001013200000000, -0.0000535600000000 ] - [ 0.0000873800000000, 0.0001013200000000, 0.0000535600000000 ] - [ -0.0000880200000000, -0.0001154200000000, -0.0001496600000000 ] - [ -0.0000880200000000, -0.0001154200000000, 0.0001496600000000 ] - [ -0.0000864100000000, 0.0000701700000000, 0.0000000000000000 ] - [ 0.0002037900000000, -0.0007686500000000, 0.0011143300000000 ] - [ 0.0002037900000000, -0.0007686500000000, -0.0011143300000000 ] - [ 0.0002589500000000, -0.0000613000000000, 0.0000000000000000 ] - [ -0.0001754900000000, -0.0001234500000000, 0.0000392900000000 ] - [ -0.0001754900000000, -0.0001234500000000, -0.0000392900000000 ] - [ -0.0001326900000000, -0.0001341000000000, 0.0000000000000000 ] - [ -0.0001707900000000, 0.0005088600000000, -0.0000821000000000 ] - [ -0.0001707900000000, 0.0005088600000000, 0.0000821000000000 ] - [ -0.0000545500000000, 0.0001796300000000, 0.0000000000000000 ] - [ -0.0006915600000000, -0.0002353400000000, 0.0004626600000000 ] - [ -0.0006915600000000, -0.0002353400000000, -0.0004626600000000 ] - [ -0.0001770300000000, -0.0001348100000000, 0.0000000000000000 ] - [ -0.0004307900000000, -0.0006461800000000, -0.0011361500000000 ] - [ -0.0004307900000000, -0.0006461800000000, 0.0011361500000000 ] - [ 0.0001010500000000, -0.0000249200000000, 0.0000000000000000 ] - [ -0.0007676800000000, 0.0015335000000000, 0.0014627400000000 ] - [ -0.0007676800000000, 0.0015335000000000, -0.0014627400000000 ] - [ 0.0001009000000000, 0.0000153100000000, 0.0000000000000000 ] - [ -0.0024563900000000, 0.0007737500000000, 0.0000000000000000 ] - [ -0.0002297200000000, 0.0000412000000000, 0.0001194700000000 ] - [ -0.0002297200000000, 0.0000412000000000, -0.0001194700000000 ] - [ 0.0003315500000000, -0.0008582300000000, 0.0000000000000000 ] - [ 0.0004780400000000, -0.0004084100000000, 0.0002379900000000 ] - [ 0.0004780400000000, -0.0004084100000000, -0.0002379900000000 ] - [ -0.0048417300000000, 0.0013051600000000, -0.0027577000000000 ] - [ -0.0048417300000000, 0.0013051600000000, 0.0027577000000000 ] - [ -0.0000701000000000, 0.0000578200000000, 0.0000000000000000 ] - [ 0.0010812100000000, 0.0003060200000000, 0.0001196900000000 ] - [ 0.0010812100000000, 0.0003060200000000, -0.0001196900000000 ] - [ 0.0002398900000000, 0.0000305100000000, 0.0000000000000000 ] - [ 0.0004150800000000, -0.0003236500000000, 0.0003530200000000 ] - [ 0.0004150800000000, -0.0003236500000000, -0.0003530200000000 ] - [ 0.0000585400000000, -0.0001438700000000, 0.0000000000000000 ] - [ -0.0000563500000000, 0.0004955900000000, -0.0000519700000000 ] - [ -0.0000563500000000, 0.0004955900000000, 0.0000519700000000 ] - [ -0.0001082800000000, 0.0000530300000000, 0.0000000000000000 ] - [ -0.0051308000000000, -0.0005032300000000, 0.0000000000000000 ] - [ -0.0000368100000000, 0.0003018500000000, 0.0005711700000000 ] - [ -0.0000368100000000, 0.0003018500000000, -0.0005711700000000 ] - [ -0.0040476300000000, -0.0017023900000000, 0.0000000000000000 ] - [ -0.0006512700000000, 0.0000588100000000, -0.0001135300000000 ] - [ -0.0006512700000000, 0.0000588100000000, 0.0001135300000000 ]- atom: 10 displacement: [ -0.0050000000013047, 0.0086602540370911, 0.0000000000000000 ] forces: - [ 0.0006091300000000, 0.0003325700000000, 0.0000000000000000 ] - [ 0.0000778300000000, 0.0002069600000000, -0.0000150700000000 ] - [ 0.0000778300000000, 0.0002069600000000, 0.0000150700000000 ] - [ 0.0003046300000000, -0.0001104300000000, 0.0000000000000000 ] - [ 0.0002155600000000, -0.0000806100000000, 0.0000041200000000 ] - [ 0.0002155600000000, -0.0000806100000000, -0.0000041200000000 ] - [ 0.0003589100000000, 0.0026132500000000, 0.0000000000000000 ] - [ 0.0001081900000000, 0.0002763900000000, 0.0002984700000000 ] - [ 0.0001081900000000, 0.0002763900000000, -0.0002984700000000 ] - [ 0.0121198000000000, -0.0246302200000000, 0.0000000000000000 ] - [ 0.0002717100000000, -0.0004336100000000, 0.0002556000000000 ] - [ 0.0002717100000000, -0.0004336100000000, -0.0002556000000000 ] - [ -0.0003468500000000, 0.0000292300000000, 0.0000000000000000 ] - [ -0.0001713400000000, -0.0000484500000000, -0.0001193300000000 ] - [ -0.0001713400000000, -0.0000484500000000, 0.0001193300000000 ] - [ -0.0003175800000000, 0.0005829900000000, 0.0000000000000000 ] - [ 0.0000248600000000, 0.0001835900000000, -0.0000966500000000 ] - [ 0.0000248600000000, 0.0001835900000000, 0.0000966500000000 ] - [ 0.0001609700000000, 0.0004219900000000, 0.0004850000000000 ] - [ 0.0001609700000000, 0.0004219900000000, -0.0004850000000000 ] - [ -0.0000268400000000, 0.0001861500000000, 0.0000000000000000 ] - [ 0.0007157500000000, -0.0003108900000000, -0.0000867700000000 ] - [ 0.0007157500000000, -0.0003108900000000, 0.0000867700000000 ] - [ 0.0002529700000000, -0.0000301900000000, 0.0000000000000000 ] - [ -0.0002244800000000, 0.0001601200000000, -0.0000748700000000 ] - [ -0.0002244800000000, 0.0001601200000000, 0.0000748700000000 ] - [ -0.0001254700000000, -0.0000995200000000, 0.0000000000000000 ] - [ -0.0004019600000000, 0.0006471500000000, -0.0001432200000000 ] - [ -0.0004019600000000, 0.0006471500000000, 0.0001432200000000 ] - [ -0.0000932900000000, 0.0002135500000000, 0.0000000000000000 ] - [ -0.0003157400000000, -0.0002520400000000, 0.0001384600000000 ] - [ -0.0003157400000000, -0.0002520400000000, -0.0001384600000000 ] - [ -0.0001289700000000, -0.0001265800000000, 0.0000000000000000 ] - [ 0.0004552600000000, -0.0005586100000000, 0.0002258700000000 ] - [ 0.0004552600000000, -0.0005586100000000, -0.0002258700000000 ] - [ 0.0001240700000000, -0.0001127000000000, 0.0000000000000000 ] - [ -0.0016663200000000, 0.0018352000000000, 0.0021156900000000 ] - [ -0.0016663200000000, 0.0018352000000000, -0.0021156900000000 ] - [ 0.0000332700000000, -0.0000823700000000, 0.0000000000000000 ] - [ -0.0018038700000000, 0.0004128100000000, 0.0000000000000000 ] - [ -0.0004207600000000, -0.0001679700000000, 0.0001948500000000 ] - [ -0.0004207600000000, -0.0001679700000000, -0.0001948500000000 ] - [ 0.0012210900000000, -0.0014061700000000, 0.0000000000000000 ] - [ 0.0006040800000000, -0.0006538500000000, 0.0002811700000000 ] - [ 0.0006040800000000, -0.0006538500000000, -0.0002811700000000 ] - [ -0.0035393700000000, 0.0055451700000000, -0.0046025900000000 ] - [ -0.0035393700000000, 0.0055451700000000, 0.0046025900000000 ] - [ 0.0000017100000000, 0.0001430900000000, 0.0000000000000000 ] - [ 0.0004655200000000, 0.0003963700000000, 0.0000831200000000 ] - [ 0.0004655200000000, 0.0003963700000000, -0.0000831200000000 ] - [ 0.0001644000000000, 0.0001589500000000, 0.0000000000000000 ] - [ 0.0002708000000000, -0.0007538000000000, 0.0000902200000000 ] - [ 0.0002708000000000, -0.0007538000000000, -0.0000902200000000 ] - [ -0.0000101900000000, -0.0002607000000000, 0.0000000000000000 ] - [ -0.0007825700000000, -0.0004326200000000, 0.0002390100000000 ] - [ -0.0007825700000000, -0.0004326200000000, -0.0002390100000000 ] - [ -0.0001552100000000, -0.0001332300000000, 0.0000000000000000 ] - [ -0.0022609100000000, 0.0026650600000000, 0.0000000000000000 ] - [ -0.0001293300000000, 0.0007223000000000, 0.0002815200000000 ] - [ -0.0001293300000000, 0.0007223000000000, -0.0002815200000000 ] - [ -0.0003030800000000, 0.0062743800000000, 0.0000000000000000 ] - [ -0.0005275200000000, -0.0000127700000000, 0.0004552200000000 ] - [ -0.0005275200000000, -0.0000127700000000, -0.0004552200000000 ]- atom: 10 displacement: [ 0.0050000000013047, -0.0086602540370911, 0.0000000000000000 ] forces: - [ -0.0005460100000000, -0.0000408300000000, 0.0000000000000000 ] - [ -0.0000124000000000, 0.0000788600000000, 0.0000236300000000 ] - [ -0.0000124000000000, 0.0000788600000000, -0.0000236300000000 ] - [ -0.0000896000000000, -0.0000916400000000, 0.0000000000000000 ] - [ -0.0000018100000000, -0.0001186300000000, 0.0000047700000000 ] - [ -0.0000018100000000, -0.0001186300000000, -0.0000047700000000 ] - [ -0.0006346100000000, -0.0026819900000000, 0.0000000000000000 ] - [ -0.0003856900000000, -0.0003623700000000, -0.0002892800000000 ] - [ -0.0003856900000000, -0.0003623700000000, 0.0002892800000000 ] - [ -0.0120680300000000, 0.0247528900000000, 0.0000000000000000 ] - [ -0.0003505600000000, 0.0004715600000000, -0.0002509500000000 ] - [ -0.0003505600000000, 0.0004715600000000, 0.0002509500000000 ] - [ 0.0004189000000000, 0.0000227500000000, 0.0000000000000000 ] - [ 0.0002456400000000, 0.0000989600000000, 0.0001255300000000 ] - [ 0.0002456400000000, 0.0000989600000000, -0.0001255300000000 ] - [ 0.0003219600000000, -0.0006703600000000, 0.0000000000000000 ] - [ -0.0000193900000000, -0.0002722500000000, 0.0001031300000000 ] - [ -0.0000193900000000, -0.0002722500000000, -0.0001031300000000 ] - [ -0.0003206500000000, -0.0001641400000000, -0.0004805000000000 ] - [ -0.0003206500000000, -0.0001641400000000, 0.0004805000000000 ] - [ -0.0001341600000000, 0.0000707500000000, 0.0000000000000000 ] - [ -0.0004189700000000, 0.0003130600000000, 0.0001017600000000 ] - [ -0.0004189700000000, 0.0003130600000000, -0.0001017600000000 ] - [ 0.0000500600000000, 0.0000414900000000, 0.0000000000000000 ] - [ 0.0000820000000000, -0.0004256200000000, 0.0000801400000000 ] - [ 0.0000820000000000, -0.0004256200000000, -0.0000801400000000 ] - [ -0.0000159800000000, -0.0001677000000000, 0.0000000000000000 ] - [ 0.0002881800000000, -0.0004814300000000, 0.0001499800000000 ] - [ 0.0002881800000000, -0.0004814300000000, -0.0001499800000000 ] - [ -0.0000182300000000, -0.0000449400000000, 0.0000000000000000 ] - [ 0.0002263000000000, 0.0000684800000000, -0.0001292200000000 ] - [ 0.0002263000000000, 0.0000684800000000, 0.0001292200000000 ] - [ 0.0000380500000000, -0.0000547200000000, 0.0000000000000000 ] - [ -0.0002437900000000, 0.0005796200000000, -0.0002071600000000 ] - [ -0.0002437900000000, 0.0005796200000000, 0.0002071600000000 ] - [ 0.0000778900000000, 0.0001245400000000, 0.0000000000000000 ] - [ 0.0016808600000000, -0.0018514200000000, -0.0021986100000000 ] - [ 0.0016808600000000, -0.0018514200000000, 0.0021986100000000 ] - [ -0.0000337200000000, 0.0000832200000000, 0.0000000000000000 ] - [ 0.0017903800000000, -0.0004086500000000, 0.0000000000000000 ] - [ 0.0004197000000000, 0.0001669200000000, -0.0002570000000000 ] - [ 0.0004197000000000, 0.0001669200000000, 0.0002570000000000 ] - [ -0.0008597500000000, 0.0013998900000000, 0.0000000000000000 ] - [ -0.0002452600000000, 0.0006508800000000, -0.0002780800000000 ] - [ -0.0002452600000000, 0.0006508800000000, 0.0002780800000000 ] - [ 0.0034940400000000, -0.0053482900000000, 0.0044320400000000 ] - [ 0.0034940400000000, -0.0053482900000000, -0.0044320400000000 ] - [ 0.0000095100000000, -0.0000194700000000, 0.0000000000000000 ] - [ -0.0003675000000000, -0.0004698700000000, -0.0000798100000000 ] - [ -0.0003675000000000, -0.0004698700000000, 0.0000798100000000 ] - [ -0.0000660600000000, -0.0002298200000000, 0.0000000000000000 ] - [ -0.0003851400000000, 0.0007047200000000, -0.0000867700000000 ] - [ -0.0003851400000000, 0.0007047200000000, 0.0000867700000000 ] - [ -0.0001014800000000, 0.0002107300000000, 0.0000000000000000 ] - [ 0.0007814200000000, 0.0004348200000000, -0.0002363500000000 ] - [ 0.0007814200000000, 0.0004348200000000, 0.0002363500000000 ] - [ 0.0001556800000000, 0.0001327800000000, 0.0000000000000000 ] - [ 0.0021367500000000, -0.0023420500000000, 0.0000000000000000 ] - [ -0.0000455600000000, -0.0004127700000000, -0.0002754800000000 ] - [ -0.0000455600000000, -0.0004127700000000, 0.0002754800000000 ] - [ 0.0000273900000000, -0.0068104100000000, 0.0000000000000000 ] - [ 0.0003491000000000, -0.0002992900000000, -0.0004499400000000 ] - [ 0.0003491000000000, -0.0002992900000000, 0.0004499400000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000334600000000, 0.0001437600000000, -0.0004671900000000 ] - [ -0.0000165200000000, 0.0000802100000000, 0.0002592000000000 ] - [ 0.0000814400000000, 0.0002046400000000, 0.0002508500000000 ] - [ 0.0001084700000000, -0.0001007200000000, -0.0004333000000000 ] - [ 0.0002132000000000, -0.0000305700000000, 0.0002374800000000 ] - [ 0.0000015600000000, -0.0001675800000000, 0.0002292900000000 ] - [ -0.0001414200000000, -0.0000557900000000, -0.0008867300000000 ] - [ 0.0001958900000000, 0.0003063800000000, 0.0005685600000000 ] - [ -0.0004717100000000, -0.0003916600000000, 0.0005587900000000 ] - [ 0.0001202200000000, -0.0002036400000000, -0.0309399000000000 ] - [ 0.0001092500000000, -0.0001873500000000, 0.0008710200000000 ] - [ -0.0001879600000000, 0.0002246800000000, 0.0008633000000000 ] - [ 0.0000359100000000, 0.0000253800000000, -0.0004150900000000 ] - [ 0.0001372400000000, 0.0000334900000000, 0.0002212500000000 ] - [ -0.0000636300000000, 0.0000161800000000, 0.0002159600000000 ] - [ 0.0000014800000000, -0.0000427700000000, -0.0004151100000000 ] - [ -0.0000682500000000, -0.0001451800000000, 0.0002213500000000 ] - [ 0.0000737700000000, 0.0000568400000000, 0.0002158800000000 ] - [ -0.0001183000000000, 0.0002792800000000, -0.0002925500000000 ] - [ -0.0000408500000000, -0.0000221300000000, -0.0003014000000000 ] - [ -0.0000803500000000, 0.0001283100000000, 0.0003110500000000 ] - [ -0.0008085600000000, -0.0007833600000000, 0.0004176500000000 ] - [ 0.0011124700000000, 0.0007957700000000, 0.0004096700000000 ] - [ 0.0001516900000000, 0.0000055000000000, 0.0004090500000000 ] - [ -0.0001440000000000, -0.0001206800000000, -0.0001639000000000 ] - [ 0.0000023600000000, -0.0001457200000000, -0.0001717500000000 ] - [ -0.0000709000000000, -0.0001334200000000, 0.0003472900000000 ] - [ 0.0003368900000000, -0.0004858500000000, -0.0003407300000000 ] - [ -0.0004547700000000, 0.0006571500000000, -0.0003548100000000 ] - [ -0.0000560100000000, 0.0000846800000000, 0.0003609100000000 ] - [ -0.0001713600000000, -0.0000976200000000, -0.0003155700000000 ] - [ 0.0000839500000000, -0.0000855000000000, -0.0003283600000000 ] - [ -0.0000456100000000, -0.0000907300000000, 0.0003904000000000 ] - [ 0.0012409900000000, 0.0008385500000000, 0.0004912300000000 ] - [ -0.0010429300000000, -0.0008242200000000, 0.0004795700000000 ] - [ 0.0001008900000000, 0.0000055600000000, 0.0003886300000000 ] - [ -0.0015356400000000, 0.0017985900000000, 0.0011871700000000 ] - [ 0.0015493500000000, -0.0018143800000000, 0.0012524800000000 ] - [ 0.0000000400000000, -0.0000000400000000, 0.0004685800000000 ] - [ 0.0000093300000000, -0.0000037500000000, -0.0007936700000000 ] - [ -0.0005147800000000, -0.0000834500000000, 0.0005228400000000 ] - [ 0.0005121400000000, 0.0000818800000000, 0.0005858700000000 ] - [ 0.0001781000000000, -0.0000022200000000, 0.0014597500000000 ] - [ 0.0000824200000000, -0.0000562000000000, -0.0007669800000000 ] - [ 0.0002783100000000, 0.0000487800000000, -0.0007703200000000 ] - [ 0.0028480400000000, -0.0039663700000000, 0.0100795100000000 ] - [ -0.0030067200000000, 0.0043248200000000, 0.0104280600000000 ] - [ 0.0000056300000000, 0.0000619400000000, -0.0013348400000000 ] - [ -0.0001414500000000, -0.0000244300000000, 0.0003801600000000 ] - [ 0.0002419800000000, -0.0000505100000000, 0.0003831200000000 ] - [ 0.0000499100000000, -0.0000348500000000, -0.0006735800000000 ] - [ -0.0002486400000000, -0.0001735000000000, 0.0003052700000000 ] - [ 0.0001353700000000, 0.0001242400000000, 0.0003078200000000 ] - [ -0.0000557800000000, -0.0000257700000000, -0.0006582800000000 ] - [ 0.0001454700000000, 0.0002756600000000, 0.0003613400000000 ] - [ -0.0001450300000000, -0.0002764300000000, 0.0003671500000000 ] - [ -0.0000003300000000, -0.0000007200000000, -0.0007069700000000 ] - [ -0.0000994400000000, 0.0001552300000000, 0.0040053300000000 ] - [ -0.0005222300000000, 0.0001551800000000, -0.0008045000000000 ] - [ 0.0003446400000000, 0.0001589600000000, -0.0008109300000000 ] - [ -0.0000862800000000, -0.0001366000000000, 0.0040178400000000 ] - [ -0.0000152400000000, 0.0003060200000000, -0.0008392600000000 ] - [ -0.0001671500000000, -0.0006139300000000, -0.0008449400000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005960300000000, -0.0004726900000000, -0.0013116000000000 ] - [ -0.0000194100000000, 0.0000667200000000, 0.0000000000000000 ] - [ 0.0005960300000000, -0.0004726900000000, 0.0013116000000000 ] - [ -0.0004750900000000, 0.0004411600000000, -0.0004413500000000 ] - [ -0.0000288900000000, -0.0000734700000000, 0.0000000000000000 ] - [ -0.0004750900000000, 0.0004411600000000, 0.0004413500000000 ] - [ 0.0003081700000000, 0.0002091800000000, -0.0006835400000000 ] - [ -0.0000654400000000, -0.0000056600000000, 0.0000000000000000 ] - [ 0.0003081700000000, 0.0002091800000000, 0.0006835400000000 ] - [ -0.0000317700000000, 0.0003005200000000, -0.0000324500000000 ] - [ -0.0000347600000000, 0.0000849700000000, 0.0000000000000000 ] - [ -0.0000317700000000, 0.0003005200000000, 0.0000324500000000 ] - [ 0.0003668000000000, -0.0000958000000000, 0.0000535700000000 ] - [ 0.0000942300000000, 0.0000278600000000, 0.0000000000000000 ] - [ 0.0003668000000000, -0.0000958000000000, -0.0000535700000000 ] - [ 0.0006573500000000, -0.0004078500000000, 0.0011713800000000 ] - [ 0.0000267900000000, -0.0000362100000000, 0.0000000000000000 ] - [ 0.0006573500000000, -0.0004078500000000, -0.0011713800000000 ] - [ -0.0322435200000000, -0.0013879600000000, 0.0000000000000000 ] - [ -0.0003321300000000, 0.0000502900000000, 0.0000341300000000 ] - [ -0.0003321300000000, 0.0000502900000000, -0.0000341300000000 ] - [ -0.0000845300000000, 0.0011842100000000, 0.0000000000000000 ] - [ 0.0001474300000000, 0.0001710300000000, -0.0000714400000000 ] - [ 0.0001474300000000, 0.0001710300000000, 0.0000714400000000 ] - [ 0.0009149500000000, -0.0006075500000000, 0.0000000000000000 ] - [ 0.0001419400000000, -0.0001733900000000, -0.0001443600000000 ] - [ 0.0001419400000000, -0.0001733900000000, 0.0001443600000000 ] - [ 0.0008339900000000, -0.0000476800000000, 0.0000000000000000 ] - [ 0.0001307600000000, 0.0000522700000000, 0.0000600000000000 ] - [ 0.0001307600000000, 0.0000522700000000, -0.0000600000000000 ] - [ -0.0003939500000000, -0.0003799000000000, 0.0000000000000000 ] - [ -0.0000950400000000, -0.0001290300000000, -0.0000404700000000 ] - [ -0.0000950400000000, -0.0001290300000000, 0.0000404700000000 ] - [ -0.0006562600000000, -0.0016051700000000, 0.0000000000000000 ] - [ -0.0002002600000000, 0.0001352400000000, 0.0003072000000000 ] - [ -0.0002002600000000, 0.0001352400000000, -0.0003072000000000 ] - [ 0.0018440800000000, 0.0015296100000000, 0.0000000000000000 ] - [ 0.0000370100000000, 0.0001305300000000, 0.0001577100000000 ] - [ 0.0000370100000000, 0.0001305300000000, -0.0001577100000000 ] - [ 0.0002814700000000, -0.0004545900000000, 0.0001826800000000 ] - [ -0.0000146200000000, -0.0000265300000000, 0.0000000000000000 ] - [ 0.0002814700000000, -0.0004545900000000, -0.0001826800000000 ] - [ -0.0011154400000000, 0.0001223200000000, -0.0001146100000000 ] - [ 0.0000000700000000, -0.0000049000000000, 0.0000000000000000 ] - [ -0.0011154400000000, 0.0001223200000000, 0.0001146100000000 ] - [ -0.0007147100000000, -0.0005217200000000, 0.0000000000000000 ] - [ -0.0002363200000000, -0.0002019500000000, 0.0001283700000000 ] - [ -0.0002363200000000, -0.0002019500000000, -0.0001283700000000 ] - [ -0.0015312300000000, 0.0016443300000000, 0.0000000000000000 ] - [ 0.0000171000000000, 0.0003764600000000, 0.0002757900000000 ] - [ 0.0000171000000000, 0.0003764600000000, -0.0002757900000000 ] - [ 0.0079423000000000, -0.0069542100000000, 0.0000000000000000 ] - [ 0.0002886100000000, 0.0001999800000000, -0.0002342800000000 ] - [ 0.0002886100000000, 0.0001999800000000, 0.0002342800000000 ] - [ 0.0162202900000000, 0.0071099700000000, 0.0000000000000000 ] - [ 0.0001081100000000, -0.0001685100000000, 0.0004663500000000 ] - [ 0.0001081100000000, -0.0001685100000000, -0.0004663500000000 ] - [ 0.0000159400000000, -0.0005223300000000, -0.0002642500000000 ] - [ -0.0001034500000000, 0.0000453900000000, 0.0000000000000000 ] - [ 0.0000159400000000, -0.0005223300000000, 0.0002642500000000 ] - [ 0.0034222200000000, 0.0004547600000000, 0.0012276300000000 ] - [ -0.0000517100000000, -0.0000772800000000, 0.0000000000000000 ] - [ 0.0034222200000000, 0.0004547600000000, -0.0012276300000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005314900000000, 0.0007602800000000, 0.0013350600000000 ] - [ 0.0000851100000000, 0.0002147200000000, 0.0000000000000000 ] - [ -0.0005314900000000, 0.0007602800000000, -0.0013350600000000 ] - [ 0.0006984100000000, -0.0006239400000000, 0.0004430200000000 ] - [ 0.0002404200000000, -0.0001233300000000, 0.0000000000000000 ] - [ 0.0006984100000000, -0.0006239400000000, -0.0004430200000000 ] - [ -0.0005898900000000, -0.0002979200000000, 0.0007088400000000 ] - [ -0.0002104100000000, -0.0000787600000000, 0.0000000000000000 ] - [ -0.0005898900000000, -0.0002979200000000, -0.0007088400000000 ] - [ -0.0000476900000000, -0.0002649100000000, 0.0000465700000000 ] - [ -0.0000464900000000, -0.0000457900000000, 0.0000000000000000 ] - [ -0.0000476900000000, -0.0002649100000000, -0.0000465700000000 ] - [ -0.0002936600000000, 0.0001451800000000, -0.0000397400000000 ] - [ -0.0000195000000000, 0.0000232100000000, 0.0000000000000000 ] - [ -0.0002936600000000, 0.0001451800000000, 0.0000397400000000 ] - [ -0.0006531300000000, 0.0003177400000000, -0.0011551500000000 ] - [ -0.0000207500000000, -0.0000541400000000, 0.0000000000000000 ] - [ -0.0006531300000000, 0.0003177400000000, 0.0011551500000000 ] - [ 0.0325453300000000, 0.0022220200000000, 0.0000000000000000 ] - [ 0.0001716100000000, 0.0002067900000000, -0.0000483300000000 ] - [ 0.0001716100000000, 0.0002067900000000, 0.0000483300000000 ] - [ 0.0003916800000000, -0.0011817900000000, 0.0000000000000000 ] - [ 0.0001566300000000, -0.0001593800000000, 0.0000595300000000 ] - [ 0.0001566300000000, -0.0001593800000000, -0.0000595300000000 ] - [ -0.0010607100000000, 0.0003430300000000, 0.0000000000000000 ] - [ -0.0002836500000000, -0.0000938500000000, 0.0001338800000000 ] - [ -0.0002836500000000, -0.0000938500000000, -0.0001338800000000 ] - [ -0.0009542100000000, 0.0002106700000000, 0.0000000000000000 ] - [ -0.0002428200000000, 0.0001165900000000, -0.0000764100000000 ] - [ -0.0002428200000000, 0.0001165900000000, 0.0000764100000000 ] - [ 0.0003081300000000, 0.0001980000000000, 0.0000000000000000 ] - [ 0.0000042500000000, -0.0000508600000000, 0.0000228600000000 ] - [ 0.0000042500000000, -0.0000508600000000, -0.0000228600000000 ] - [ 0.0008658300000000, 0.0016170400000000, 0.0000000000000000 ] - [ 0.0004046800000000, -0.0001245600000000, -0.0003254600000000 ] - [ 0.0004046800000000, -0.0001245600000000, 0.0003254600000000 ] - [ -0.0018194500000000, -0.0015074200000000, 0.0000000000000000 ] - [ -0.0000392700000000, -0.0001301000000000, -0.0000367500000000 ] - [ -0.0000392700000000, -0.0001301000000000, 0.0000367500000000 ] - [ -0.0002809100000000, 0.0004553100000000, -0.0003062700000000 ] - [ 0.0000146100000000, 0.0000267500000000, 0.0000000000000000 ] - [ -0.0002809100000000, 0.0004553100000000, 0.0003062700000000 ] - [ 0.0014787400000000, -0.0001287200000000, 0.0001184500000000 ] - [ 0.0003586400000000, 0.0000036400000000, 0.0000000000000000 ] - [ 0.0014787400000000, -0.0001287200000000, -0.0001184500000000 ] - [ 0.0007388000000000, 0.0006617000000000, 0.0000000000000000 ] - [ 0.0002480700000000, 0.0003268500000000, -0.0001344700000000 ] - [ 0.0002480700000000, 0.0003268500000000, 0.0001344700000000 ] - [ 0.0016368200000000, -0.0017314700000000, 0.0000000000000000 ] - [ 0.0000814700000000, -0.0004484200000000, -0.0002820500000000 ] - [ 0.0000814700000000, -0.0004484200000000, 0.0002820500000000 ] - [ -0.0079439400000000, 0.0066756400000000, 0.0000000000000000 ] - [ -0.0003966000000000, -0.0002503800000000, 0.0002314700000000 ] - [ -0.0003966000000000, -0.0002503800000000, -0.0002314700000000 ] - [ -0.0168247000000000, -0.0074570000000000, 0.0000000000000000 ] - [ -0.0001121900000000, 0.0001702400000000, -0.0004663100000000 ] - [ -0.0001121900000000, 0.0001702400000000, 0.0004663100000000 ] - [ -0.0001922900000000, 0.0008307200000000, 0.0002662600000000 ] - [ -0.0000740300000000, 0.0002645600000000, 0.0000000000000000 ] - [ -0.0001922900000000, 0.0008307200000000, -0.0002662600000000 ] - [ -0.0036227500000000, -0.0007811300000000, -0.0012494100000000 ] - [ -0.0001262400000000, -0.0002323200000000, 0.0000000000000000 ] - [ -0.0036227500000000, -0.0007811300000000, 0.0012494100000000 ]- atom: 19 displacement: [ -0.0050000000013047, 0.0086602540370911, 0.0000000000000000 ] forces: - [ -0.0006738600000000, 0.0000751200000000, 0.0010461100000000 ] - [ 0.0000024300000000, 0.0000691500000000, 0.0000000000000000 ] - [ -0.0006738600000000, 0.0000751200000000, -0.0010461100000000 ] - [ 0.0007868800000000, 0.0005222500000000, -0.0012534100000000 ] - [ 0.0001782800000000, -0.0001659500000000, 0.0000000000000000 ] - [ 0.0007868800000000, 0.0005222500000000, 0.0012534100000000 ] - [ -0.0001776600000000, -0.0000187800000000, 0.0000765100000000 ] - [ -0.0001337400000000, -0.0000512700000000, 0.0000000000000000 ] - [ -0.0001776600000000, -0.0000187800000000, -0.0000765100000000 ] - [ 0.0001695700000000, 0.0002920500000000, 0.0001571200000000 ] - [ 0.0000068100000000, 0.0000735500000000, 0.0000000000000000 ] - [ 0.0001695700000000, 0.0002920500000000, -0.0001571200000000 ] - [ -0.0001413200000000, 0.0001752800000000, 0.0000322600000000 ] - [ 0.0000352400000000, 0.0000624400000000, 0.0000000000000000 ] - [ -0.0001413200000000, 0.0001752800000000, -0.0000322600000000 ] - [ -0.0005136300000000, -0.0003998800000000, -0.0009564900000000 ] - [ 0.0000095100000000, -0.0001658000000000, 0.0000000000000000 ] - [ -0.0005136300000000, -0.0003998800000000, 0.0009564900000000 ] - [ 0.0142575900000000, -0.0293892500000000, 0.0000000000000000 ] - [ -0.0000223000000000, -0.0002346700000000, 0.0001447900000000 ] - [ -0.0000223000000000, -0.0002346700000000, -0.0001447900000000 ] - [ 0.0006342900000000, -0.0001791800000000, 0.0000000000000000 ] - [ 0.0002640400000000, 0.0000240200000000, -0.0000928100000000 ] - [ 0.0002640400000000, 0.0000240200000000, 0.0000928100000000 ] - [ -0.0003159900000000, -0.0005494200000000, 0.0000000000000000 ] - [ -0.0001789900000000, -0.0002016200000000, 0.0000775200000000 ] - [ -0.0001789900000000, -0.0002016200000000, -0.0000775200000000 ] - [ -0.0011310400000000, 0.0000166300000000, 0.0000000000000000 ] - [ -0.0002003100000000, 0.0001051100000000, -0.0001032000000000 ] - [ -0.0002003100000000, 0.0001051100000000, 0.0001032000000000 ] - [ 0.0002734500000000, 0.0008374500000000, 0.0000000000000000 ] - [ -0.0000778300000000, 0.0000958800000000, -0.0001001300000000 ] - [ -0.0000778300000000, 0.0000958800000000, 0.0001001300000000 ] - [ -0.0001068900000000, 0.0042184500000000, 0.0000000000000000 ] - [ -0.0001526800000000, 0.0001884900000000, 0.0001881000000000 ] - [ -0.0001526800000000, 0.0001884900000000, -0.0001881000000000 ] - [ 0.0000591900000000, -0.0002103600000000, 0.0000000000000000 ] - [ 0.0002749600000000, -0.0001139500000000, 0.0001476400000000 ] - [ 0.0002749600000000, -0.0001139500000000, -0.0001476400000000 ] - [ -0.0005627500000000, 0.0008508900000000, -0.0004129500000000 ] - [ -0.0000856600000000, 0.0001414500000000, 0.0000000000000000 ] - [ -0.0005627500000000, 0.0008508900000000, 0.0004129500000000 ] - [ 0.0008111800000000, 0.0003431600000000, 0.0001748600000000 ] - [ 0.0002425900000000, 0.0001480900000000, 0.0000000000000000 ] - [ 0.0008111800000000, 0.0003431600000000, -0.0001748600000000 ] - [ 0.0001284600000000, -0.0008842800000000, 0.0000000000000000 ] - [ 0.0001222600000000, -0.0001386300000000, -0.0000667900000000 ] - [ 0.0001222600000000, -0.0001386300000000, 0.0000667900000000 ] - [ 0.0021905600000000, -0.0014295200000000, 0.0000000000000000 ] - [ 0.0001783400000000, -0.0003971300000000, -0.0001909100000000 ] - [ 0.0001783400000000, -0.0003971300000000, 0.0001909100000000 ] - [ -0.0092448800000000, 0.0135149200000000, 0.0000000000000000 ] - [ 0.0000413100000000, -0.0000196900000000, 0.0005188400000000 ] - [ 0.0000413100000000, -0.0000196900000000, -0.0005188400000000 ] - [ -0.0031833200000000, 0.0017015100000000, 0.0000000000000000 ] - [ -0.0002406600000000, 0.0005574600000000, 0.0000461000000000 ] - [ -0.0002406600000000, 0.0005574600000000, -0.0000461000000000 ] - [ -0.0004829400000000, -0.0003300800000000, 0.0001542400000000 ] - [ -0.0001198400000000, 0.0000400200000000, 0.0000000000000000 ] - [ -0.0004829400000000, -0.0003300800000000, -0.0001542400000000 ] - [ -0.0009896500000000, 0.0047613700000000, 0.0027548700000000 ] - [ -0.0001649500000000, -0.0000719400000000, 0.0000000000000000 ] - [ -0.0009896500000000, 0.0047613700000000, -0.0027548700000000 ]- atom: 19 displacement: [ 0.0050000000013047, -0.0086602540370911, 0.0000000000000000 ] forces: - [ 0.0007402000000000, 0.0002103700000000, -0.0010235400000000 ] - [ 0.0000629700000000, 0.0002123400000000, 0.0000000000000000 ] - [ 0.0007402000000000, 0.0002103700000000, 0.0010235400000000 ] - [ -0.0005703700000000, -0.0007144800000000, 0.0012693900000000 ] - [ 0.0000331500000000, -0.0000309800000000, 0.0000000000000000 ] - [ -0.0005703700000000, -0.0007144800000000, -0.0012693900000000 ] - [ -0.0001016700000000, -0.0000676900000000, -0.0000600800000000 ] - [ -0.0001424600000000, -0.0000331900000000, 0.0000000000000000 ] - [ -0.0001016700000000, -0.0000676900000000, 0.0000600800000000 ] - [ -0.0002470800000000, -0.0002562600000000, -0.0001431600000000 ] - [ -0.0000882400000000, -0.0000344500000000, 0.0000000000000000 ] - [ -0.0002470800000000, -0.0002562600000000, 0.0001431600000000 ] - [ 0.0002128000000000, -0.0001278700000000, -0.0000197500000000 ] - [ 0.0000396600000000, -0.0000117800000000, 0.0000000000000000 ] - [ 0.0002128000000000, -0.0001278700000000, 0.0000197500000000 ] - [ 0.0005115400000000, 0.0003185000000000, 0.0009639200000000 ] - [ -0.0000031500000000, 0.0000757500000000, 0.0000000000000000 ] - [ 0.0005115400000000, 0.0003185000000000, -0.0009639200000000 ] - [ -0.0150117100000000, 0.0301729400000000, 0.0000000000000000 ] - [ -0.0001386900000000, 0.0004917600000000, -0.0001587100000000 ] - [ -0.0001386900000000, 0.0004917600000000, 0.0001587100000000 ] - [ -0.0003309700000000, 0.0001880300000000, 0.0000000000000000 ] - [ 0.0000389400000000, -0.0000122500000000, 0.0000805100000000 ] - [ 0.0000389400000000, -0.0000122500000000, -0.0000805100000000 ] - [ 0.0001732300000000, 0.0002827600000000, 0.0000000000000000 ] - [ 0.0000370400000000, -0.0000663200000000, -0.0000896800000000 ] - [ 0.0000370400000000, -0.0000663200000000, 0.0000896800000000 ] - [ 0.0010188800000000, 0.0001538600000000, 0.0000000000000000 ] - [ 0.0000890900000000, 0.0000647600000000, 0.0000859400000000 ] - [ 0.0000890900000000, 0.0000647600000000, -0.0000859400000000 ] - [ -0.0003634700000000, -0.0010269600000000, 0.0000000000000000 ] - [ -0.0000137300000000, -0.0002767100000000, 0.0000830600000000 ] - [ -0.0000137300000000, -0.0002767100000000, -0.0000830600000000 ] - [ 0.0003153300000000, -0.0041590000000000, 0.0000000000000000 ] - [ 0.0003574500000000, -0.0001794700000000, -0.0002081300000000 ] - [ 0.0003574500000000, -0.0001794700000000, 0.0002081300000000 ] - [ -0.0000713500000000, 0.0002037100000000, 0.0000000000000000 ] - [ -0.0002741400000000, 0.0001136300000000, -0.0000265000000000 ] - [ -0.0002741400000000, 0.0001136300000000, 0.0000265000000000 ] - [ 0.0005625400000000, -0.0008496800000000, 0.0002968900000000 ] - [ 0.0000860100000000, -0.0001412400000000, 0.0000000000000000 ] - [ 0.0005625400000000, -0.0008496800000000, -0.0002968900000000 ] - [ -0.0004493400000000, -0.0003520100000000, -0.0001668400000000 ] - [ 0.0001164400000000, -0.0001496300000000, 0.0000000000000000 ] - [ -0.0004493400000000, -0.0003520100000000, 0.0001668400000000 ] - [ -0.0001232000000000, 0.0010115300000000, 0.0000000000000000 ] - [ -0.0001124000000000, 0.0002602200000000, 0.0000608700000000 ] - [ -0.0001124000000000, 0.0002602200000000, -0.0000608700000000 ] - [ -0.0020701700000000, 0.0013519300000000, 0.0000000000000000 ] - [ -0.0000793800000000, 0.0003275700000000, 0.0001845500000000 ] - [ -0.0000793800000000, 0.0003275700000000, -0.0001845500000000 ] - [ 0.0096121200000000, -0.0142089500000000, 0.0000000000000000 ] - [ -0.0001517600000000, -0.0000326900000000, -0.0005243700000000 ] - [ -0.0001517600000000, -0.0000326900000000, 0.0005243700000000 ] - [ 0.0032460200000000, -0.0016797700000000, 0.0000000000000000 ] - [ 0.0002399800000000, -0.0005575300000000, -0.0000437700000000 ] - [ 0.0002399800000000, -0.0005575300000000, 0.0000437700000000 ] - [ 0.0003109200000000, 0.0006447500000000, -0.0001454900000000 ] - [ -0.0000570100000000, 0.0002706200000000, 0.0000000000000000 ] - [ 0.0003109200000000, 0.0006447500000000, 0.0001454900000000 ] - [ 0.0008241600000000, -0.0050431900000000, -0.0026811300000000 ] - [ -0.0000143000000000, -0.0002383100000000, 0.0000000000000000 ] - [ 0.0008241600000000, -0.0050431900000000, 0.0026811300000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010432200000000, 0.0005354800000000, 0.0004176100000000 ] - [ 0.0000321400000000, 0.0001407000000000, 0.0004646000000000 ] - [ 0.0011050700000000, -0.0002457800000000, 0.0004011300000000 ] - [ -0.0003633800000000, -0.0020672800000000, 0.0010210100000000 ] - [ 0.0001056700000000, -0.0000987400000000, 0.0004732400000000 ] - [ 0.0005778500000000, 0.0018512900000000, 0.0010006800000000 ] - [ -0.0001939000000000, -0.0000457400000000, -0.0003680800000000 ] - [ -0.0001382900000000, -0.0000422900000000, 0.0003283600000000 ] - [ -0.0000879700000000, -0.0000414900000000, -0.0003829000000000 ] - [ 0.0001151000000000, 0.0006679800000000, -0.0002901800000000 ] - [ -0.0000406500000000, 0.0000200700000000, 0.0003051400000000 ] - [ -0.0001922000000000, -0.0006243900000000, -0.0002975600000000 ] - [ -0.0000414000000000, 0.0001104900000000, -0.0001597000000000 ] - [ 0.0000377500000000, 0.0000253900000000, 0.0003413700000000 ] - [ 0.0001135800000000, -0.0000620900000000, -0.0001697200000000 ] - [ 0.0012096700000000, -0.0006311700000000, 0.0004215200000000 ] - [ 0.0000034400000000, -0.0000454500000000, 0.0004031600000000 ] - [ -0.0011998200000000, 0.0005422400000000, 0.0004120000000000 ] - [ -0.0001662300000000, -0.0001667200000000, -0.0292106800000000 ] - [ -0.0001218500000000, -0.0000719900000000, 0.0007917700000000 ] - [ -0.0000394000000000, 0.0003261000000000, 0.0008025000000000 ] - [ 0.0001504200000000, 0.0000063200000000, -0.0003760300000000 ] - [ 0.0000675100000000, -0.0001068600000000, 0.0002308000000000 ] - [ 0.0002347200000000, 0.0001179100000000, 0.0002433100000000 ] - [ -0.0000707200000000, -0.0001342900000000, -0.0003760200000000 ] - [ -0.0002234000000000, -0.0001460700000000, 0.0002307300000000 ] - [ 0.0000809300000000, -0.0001216100000000, 0.0002433800000000 ] - [ -0.0000608000000000, 0.0000821900000000, -0.0003472000000000 ] - [ 0.0000759700000000, 0.0000380900000000, 0.0001833400000000 ] - [ -0.0001870900000000, 0.0001305600000000, 0.0002016000000000 ] - [ -0.0000411300000000, -0.0000913700000000, -0.0003817200000000 ] - [ -0.0000343000000000, -0.0002351500000000, 0.0002203100000000 ] - [ -0.0000559700000000, 0.0000534400000000, 0.0002381900000000 ] - [ 0.0001030200000000, -0.0000054500000000, -0.0008537800000000 ] - [ -0.0004219300000000, 0.0003635200000000, 0.0007723900000000 ] - [ 0.0006195100000000, -0.0003513500000000, 0.0007879800000000 ] - [ -0.0000064400000000, -0.0000059200000000, -0.0007148700000000 ] - [ 0.0003627300000000, 0.0000526100000000, 0.0005327900000000 ] - [ -0.0003610200000000, -0.0000533400000000, 0.0004124900000000 ] - [ -0.0000858700000000, 0.0001331300000000, -0.0004482000000000 ] - [ -0.0000001600000000, 0.0000006000000000, 0.0004470200000000 ] - [ 0.0000860800000000, -0.0001328700000000, -0.0003187300000000 ] - [ 0.0000553000000000, -0.0000292400000000, 0.0003855500000000 ] - [ 0.0001795200000000, -0.0000002100000000, -0.0006651000000000 ] - [ 0.0003075200000000, 0.0000230900000000, 0.0003720100000000 ] - [ 0.0000076900000000, 0.0000644800000000, 0.0006245200000000 ] - [ 0.0000730900000000, -0.0002366200000000, -0.0003465700000000 ] - [ -0.0000605600000000, 0.0003564400000000, -0.0003428000000000 ] - [ 0.0000492000000000, -0.0000376500000000, 0.0010895000000000 ] - [ 0.0002057000000000, -0.0002699300000000, -0.0004873800000000 ] - [ -0.0001063000000000, 0.0001977300000000, -0.0004848100000000 ] - [ -0.0000824300000000, 0.0000057900000000, 0.0042187200000000 ] - [ -0.0003954600000000, 0.0003073700000000, -0.0008144200000000 ] - [ 0.0002811100000000, -0.0003563200000000, -0.0008118600000000 ] - [ 0.0000386700000000, 0.0000202800000000, 0.0037701200000000 ] - [ 0.0005068400000000, 0.0001490400000000, -0.0007837000000000 ] - [ -0.0005034000000000, -0.0001480900000000, -0.0007838700000000 ] - [ -0.0000712000000000, 0.0006308600000000, 0.0004218300000000 ] - [ -0.0000887200000000, 0.0001554400000000, -0.0006953700000000 ] - [ -0.0001042900000000, -0.0003142500000000, 0.0004083900000000 ] - [ 0.0014846800000000, 0.0045284600000000, 0.0094512300000000 ] - [ -0.0000902600000000, -0.0001553100000000, -0.0012625000000000 ] - [ -0.0015906900000000, -0.0045620200000000, 0.0091034800000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004568400000000, 0.0003613900000000, 0.0002635800000000 ] - [ 0.0000664300000000, 0.0002074200000000, 0.0000000000000000 ] - [ 0.0004568400000000, 0.0003613900000000, -0.0002635800000000 ] - [ 0.0008404500000000, -0.0001515100000000, -0.0004737000000000 ] - [ 0.0002511600000000, -0.0001224200000000, 0.0000000000000000 ] - [ 0.0008404500000000, -0.0001515100000000, 0.0004737000000000 ] - [ 0.0009386700000000, -0.0001072500000000, 0.0015557300000000 ] - [ -0.0001471500000000, -0.0000355300000000, 0.0000000000000000 ] - [ 0.0009386700000000, -0.0001072500000000, -0.0015557300000000 ] - [ 0.0000756500000000, -0.0003125400000000, 0.0004032600000000 ] - [ -0.0000418500000000, -0.0000243300000000, 0.0000000000000000 ] - [ 0.0000756500000000, -0.0003125400000000, -0.0004032600000000 ] - [ 0.0000327000000000, 0.0002544500000000, 0.0000670500000000 ] - [ 0.0000481900000000, 0.0000509300000000, 0.0000000000000000 ] - [ 0.0000327000000000, 0.0002544500000000, -0.0000670500000000 ] - [ 0.0005208500000000, -0.0007085600000000, -0.0012832700000000 ] - [ -0.0000607300000000, -0.0001131700000000, 0.0000000000000000 ] - [ 0.0005208500000000, -0.0007085600000000, 0.0012832700000000 ] - [ 0.0008148900000000, -0.0005932100000000, 0.0000000000000000 ] - [ 0.0001064300000000, 0.0000694200000000, -0.0001370000000000 ] - [ 0.0001064300000000, 0.0000694200000000, 0.0001370000000000 ] - [ 0.0007982100000000, -0.0002858000000000, 0.0000000000000000 ] - [ 0.0003287400000000, -0.0000867000000000, 0.0001250500000000 ] - [ 0.0003287400000000, -0.0000867000000000, -0.0001250500000000 ] - [ 0.0016744600000000, 0.0029389300000000, 0.0000000000000000 ] - [ -0.0000805700000000, -0.0000926700000000, 0.0000409700000000 ] - [ -0.0000805700000000, -0.0000926700000000, -0.0000409700000000 ] - [ -0.0245614800000000, -0.0004800900000000, 0.0000000000000000 ] - [ -0.0003671800000000, 0.0000298600000000, 0.0000645900000000 ] - [ -0.0003671800000000, 0.0000298600000000, -0.0000645900000000 ] - [ 0.0002735400000000, 0.0009263700000000, 0.0000000000000000 ] - [ 0.0000494900000000, -0.0000078100000000, -0.0000377700000000 ] - [ 0.0000494900000000, -0.0000078100000000, 0.0000377700000000 ] - [ -0.0002973500000000, -0.0006031400000000, 0.0000000000000000 ] - [ 0.0000415000000000, 0.0000114000000000, -0.0000776300000000 ] - [ 0.0000415000000000, 0.0000114000000000, 0.0000776300000000 ] - [ 0.0000649000000000, -0.0007519700000000, 0.0000000000000000 ] - [ -0.0001963800000000, -0.0000609200000000, 0.0000854500000000 ] - [ -0.0001963800000000, -0.0000609200000000, -0.0000854500000000 ] - [ -0.0001340100000000, 0.0010420600000000, -0.0008270000000000 ] - [ -0.0001072200000000, 0.0000335100000000, 0.0000000000000000 ] - [ -0.0001340100000000, 0.0010420600000000, 0.0008270000000000 ] - [ 0.0040367900000000, 0.0005009500000000, 0.0004427400000000 ] - [ 0.0002790900000000, -0.0000295600000000, 0.0000000000000000 ] - [ 0.0040367900000000, 0.0005009500000000, -0.0004427400000000 ] - [ 0.0051769500000000, -0.0031435700000000, 0.0000000000000000 ] - [ 0.0004998300000000, 0.0004252600000000, -0.0002758200000000 ] - [ 0.0004998300000000, 0.0004252600000000, 0.0002758200000000 ] - [ 0.0000306600000000, -0.0012083700000000, 0.0000000000000000 ] - [ -0.0000962800000000, -0.0003518600000000, 0.0000216200000000 ] - [ -0.0000962800000000, -0.0003518600000000, -0.0000216200000000 ] - [ 0.0091762800000000, 0.0003306600000000, 0.0000000000000000 ] - [ -0.0000902700000000, -0.0001605500000000, 0.0005523400000000 ] - [ -0.0000902700000000, -0.0001605500000000, -0.0005523400000000 ] - [ -0.0037890600000000, 0.0000266300000000, 0.0000000000000000 ] - [ -0.0004952000000000, -0.0000956100000000, -0.0003048700000000 ] - [ -0.0004952000000000, -0.0000956100000000, 0.0003048700000000 ] - [ -0.0007029200000000, 0.0002966000000000, 0.0002051100000000 ] - [ -0.0002125900000000, 0.0001954600000000, 0.0000000000000000 ] - [ -0.0007029200000000, 0.0002966000000000, -0.0002051100000000 ] - [ -0.0004458200000000, 0.0005168900000000, 0.0000899400000000 ] - [ -0.0000759400000000, -0.0000633300000000, 0.0000000000000000 ] - [ -0.0004458200000000, 0.0005168900000000, -0.0000899400000000 ]- atom: 28 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003926700000000, -0.0000712800000000, -0.0002427800000000 ] - [ -0.0000023200000000, 0.0000749400000000, 0.0000000000000000 ] - [ -0.0003926700000000, -0.0000712800000000, 0.0002427800000000 ] - [ -0.0006244600000000, -0.0000474000000000, 0.0004995300000000 ] - [ -0.0000394300000000, -0.0000750400000000, 0.0000000000000000 ] - [ -0.0006244600000000, -0.0000474000000000, -0.0004995300000000 ] - [ -0.0012197000000000, 0.0000185900000000, -0.0015264600000000 ] - [ -0.0001302800000000, -0.0000485900000000, 0.0000000000000000 ] - [ -0.0012197000000000, 0.0000185900000000, 0.0015264600000000 ] - [ -0.0001539300000000, 0.0003518400000000, -0.0003915000000000 ] - [ -0.0000395800000000, 0.0000636100000000, 0.0000000000000000 ] - [ -0.0001539300000000, 0.0003518400000000, 0.0003915000000000 ] - [ 0.0000395800000000, -0.0002090200000000, -0.0000532400000000 ] - [ 0.0000271800000000, -0.0000008700000000, 0.0000000000000000 ] - [ 0.0000395800000000, -0.0002090200000000, 0.0000532400000000 ] - [ -0.0005092900000000, 0.0006206700000000, 0.0012955000000000 ] - [ 0.0000680600000000, 0.0000229200000000, 0.0000000000000000 ] - [ -0.0005092900000000, 0.0006206700000000, -0.0012955000000000 ] - [ -0.0009732500000000, 0.0008568400000000, 0.0000000000000000 ] - [ -0.0002670900000000, 0.0001878300000000, 0.0001260600000000 ] - [ -0.0002670900000000, 0.0001878300000000, -0.0001260600000000 ] - [ -0.0004979800000000, 0.0002902300000000, 0.0000000000000000 ] - [ -0.0000259800000000, 0.0000975000000000, -0.0001357100000000 ] - [ -0.0000259800000000, 0.0000975000000000, 0.0001357100000000 ] - [ -0.0018177000000000, -0.0031782700000000, 0.0000000000000000 ] - [ -0.0000666000000000, -0.0001740400000000, -0.0000574400000000 ] - [ -0.0000666000000000, -0.0001740400000000, 0.0000574400000000 ] - [ 0.0249506600000000, 0.0008485200000000, 0.0000000000000000 ] - [ 0.0002560400000000, 0.0001401700000000, -0.0000843100000000 ] - [ 0.0002560400000000, 0.0001401700000000, 0.0000843100000000 ] - [ -0.0003573800000000, -0.0011204300000000, 0.0000000000000000 ] - [ -0.0001385900000000, -0.0001743100000000, 0.0000203700000000 ] - [ -0.0001385900000000, -0.0001743100000000, -0.0000203700000000 ] - [ 0.0004959200000000, 0.0006214500000000, 0.0000000000000000 ] - [ 0.0001596900000000, 0.0000010900000000, 0.0000604100000000 ] - [ 0.0001596900000000, 0.0000010900000000, -0.0000604100000000 ] - [ -0.0000628400000000, 0.0007461800000000, 0.0000000000000000 ] - [ 0.0001966400000000, 0.0000606200000000, 0.0000357100000000 ] - [ 0.0001966400000000, 0.0000606200000000, -0.0000357100000000 ] - [ 0.0001428300000000, -0.0010274000000000, 0.0006924200000000 ] - [ 0.0001074700000000, -0.0000330900000000, 0.0000000000000000 ] - [ 0.0001428300000000, -0.0010274000000000, -0.0006924200000000 ] - [ -0.0036744400000000, -0.0005119300000000, -0.0004364500000000 ] - [ 0.0000780800000000, 0.0000289500000000, 0.0000000000000000 ] - [ -0.0036744400000000, -0.0005119300000000, 0.0004364500000000 ] - [ -0.0050911500000000, 0.0031270500000000, 0.0000000000000000 ] - [ -0.0004844300000000, -0.0003027500000000, 0.0002721700000000 ] - [ -0.0004844300000000, -0.0003027500000000, -0.0002721700000000 ] - [ 0.0000710100000000, 0.0011303000000000, 0.0000000000000000 ] - [ 0.0001952600000000, 0.0002787800000000, -0.0000250000000000 ] - [ 0.0001952600000000, 0.0002787800000000, 0.0000250000000000 ] - [ -0.0098796400000000, -0.0004638300000000, 0.0000000000000000 ] - [ -0.0000261300000000, 0.0001119900000000, -0.0005573600000000 ] - [ -0.0000261300000000, 0.0001119900000000, 0.0005573600000000 ] - [ 0.0037743800000000, -0.0000353100000000, 0.0000000000000000 ] - [ 0.0004983100000000, 0.0000932500000000, 0.0003017100000000 ] - [ 0.0004983100000000, 0.0000932500000000, -0.0003017100000000 ] - [ 0.0005288600000000, 0.0000227600000000, -0.0001995800000000 ] - [ 0.0000347000000000, 0.0001151800000000, 0.0000000000000000 ] - [ 0.0005288600000000, 0.0000227600000000, 0.0001995800000000 ] - [ 0.0002596200000000, -0.0008286400000000, -0.0000846300000000 ] - [ -0.0001029400000000, -0.0002474100000000, 0.0000000000000000 ] - [ 0.0002596200000000, -0.0008286400000000, 0.0000846300000000 ]- atom: 28 displacement: [ -0.0050000000013047, 0.0086602540370911, 0.0000000000000000 ] forces: - [ 0.0000425400000000, 0.0001675100000000, -0.0000334500000000 ] - [ 0.0000858400000000, 0.0001731400000000, 0.0000000000000000 ] - [ 0.0000425400000000, 0.0001675100000000, 0.0000334500000000 ] - [ -0.0002581100000000, -0.0001575000000000, 0.0001711200000000 ] - [ 0.0000357600000000, -0.0001130100000000, 0.0000000000000000 ] - [ -0.0002581100000000, -0.0001575000000000, -0.0001711200000000 ] - [ -0.0009936400000000, -0.0004830200000000, -0.0010998100000000 ] - [ -0.0001201800000000, -0.0001511300000000, 0.0000000000000000 ] - [ -0.0009936400000000, -0.0004830200000000, 0.0010998100000000 ] - [ -0.0004655200000000, 0.0005366400000000, -0.0006823500000000 ] - [ -0.0001225600000000, 0.0001231300000000, 0.0000000000000000 ] - [ -0.0004655200000000, 0.0005366400000000, 0.0006823500000000 ] - [ 0.0003113900000000, 0.0003826900000000, 0.0000757400000000 ] - [ 0.0001106300000000, 0.0001035000000000, 0.0000000000000000 ] - [ 0.0003113900000000, 0.0003826900000000, -0.0000757400000000 ] - [ -0.0008802600000000, 0.0000604700000000, 0.0011493500000000 ] - [ -0.0000197700000000, -0.0000586700000000, 0.0000000000000000 ] - [ -0.0008802600000000, 0.0000604700000000, -0.0011493500000000 ] - [ -0.0006381100000000, 0.0003561300000000, 0.0000000000000000 ] - [ -0.0002018000000000, 0.0001618300000000, 0.0001000000000000 ] - [ -0.0002018000000000, 0.0001618300000000, -0.0001000000000000 ] - [ -0.0008124800000000, 0.0000733600000000, 0.0000000000000000 ] - [ 0.0000061000000000, 0.0000223100000000, -0.0001252000000000 ] - [ 0.0000061000000000, 0.0000223100000000, 0.0001252000000000 ] - [ 0.0008953600000000, -0.0004581900000000, 0.0000000000000000 ] - [ 0.0004870600000000, -0.0001607500000000, 0.0005154100000000 ] - [ 0.0004870600000000, -0.0001607500000000, -0.0005154100000000 ] - [ 0.0116040400000000, -0.0217971400000000, 0.0000000000000000 ] - [ 0.0000524300000000, -0.0002624200000000, 0.0001095800000000 ] - [ 0.0000524300000000, -0.0002624200000000, -0.0001095800000000 ] - [ -0.0000586600000000, -0.0005616500000000, 0.0000000000000000 ] - [ 0.0000490700000000, -0.0001047000000000, -0.0000939500000000 ] - [ 0.0000490700000000, -0.0001047000000000, 0.0000939500000000 ] - [ 0.0005119000000000, 0.0009731400000000, 0.0000000000000000 ] - [ 0.0000655200000000, 0.0001637200000000, -0.0000783800000000 ] - [ 0.0000655200000000, 0.0001637200000000, 0.0000783800000000 ] - [ -0.0004816400000000, 0.0017814800000000, 0.0000000000000000 ] - [ -0.0000713800000000, 0.0002530100000000, 0.0001895900000000 ] - [ -0.0000713800000000, 0.0002530100000000, -0.0001895900000000 ] - [ 0.0011281800000000, 0.0011970700000000, -0.0013447500000000 ] - [ 0.0000735800000000, -0.0000739300000000, 0.0000000000000000 ] - [ 0.0011281800000000, 0.0011970700000000, 0.0013447500000000 ] - [ -0.0017221900000000, 0.0038868100000000, 0.0011700300000000 ] - [ 0.0002259900000000, 0.0000763000000000, 0.0000000000000000 ] - [ -0.0017221900000000, 0.0038868100000000, -0.0011700300000000 ] - [ -0.0045357400000000, 0.0073199000000000, 0.0000000000000000 ] - [ 0.0000492700000000, 0.0000150300000000, 0.0006090500000000 ] - [ 0.0000492700000000, 0.0000150300000000, -0.0006090500000000 ] - [ -0.0007473300000000, -0.0006739700000000, 0.0000000000000000 ] - [ -0.0001916200000000, -0.0005265600000000, 0.0002199200000000 ] - [ -0.0001916200000000, -0.0005265600000000, -0.0002199200000000 ] - [ -0.0040616700000000, 0.0031799900000000, 0.0000000000000000 ] - [ -0.0001252000000000, 0.0005974100000000, -0.0001474400000000 ] - [ -0.0001252000000000, 0.0005974100000000, 0.0001474400000000 ] - [ 0.0015247600000000, 0.0007367200000000, 0.0000000000000000 ] - [ 0.0002175300000000, 0.0002484200000000, 0.0002414500000000 ] - [ 0.0002175300000000, 0.0002484200000000, -0.0002414500000000 ] - [ 0.0002344500000000, -0.0003826700000000, -0.0002114600000000 ] - [ -0.0000984500000000, 0.0000086900000000, 0.0000000000000000 ] - [ 0.0002344500000000, -0.0003826700000000, 0.0002114600000000 ] - [ 0.0005672400000000, -0.0009904000000000, -0.0000523400000000 ] - [ 0.0000265800000000, -0.0002676300000000, 0.0000000000000000 ] - [ 0.0005672400000000, -0.0009904000000000, 0.0000523400000000 ]- atom: 28 displacement: [ 0.0050000000013047, -0.0086602540370911, 0.0000000000000000 ] forces: - [ 0.0000198100000000, 0.0001198700000000, 0.0000515200000000 ] - [ -0.0000209700000000, 0.0001085600000000, 0.0000000000000000 ] - [ 0.0000198100000000, 0.0001198700000000, -0.0000515200000000 ] - [ 0.0004766800000000, -0.0000416700000000, -0.0001537100000000 ] - [ 0.0001755600000000, -0.0000840400000000, 0.0000000000000000 ] - [ 0.0004766800000000, -0.0000416700000000, 0.0001537100000000 ] - [ 0.0007070700000000, 0.0003964700000000, 0.0011144100000000 ] - [ -0.0001564100000000, 0.0000668500000000, 0.0000000000000000 ] - [ 0.0007070700000000, 0.0003964700000000, -0.0011144100000000 ] - [ 0.0003871600000000, -0.0004977500000000, 0.0007033500000000 ] - [ 0.0000410400000000, -0.0000838800000000, 0.0000000000000000 ] - [ 0.0003871600000000, -0.0004977500000000, -0.0007033500000000 ] - [ -0.0002372900000000, -0.0003361000000000, -0.0000624200000000 ] - [ -0.0000351200000000, -0.0000527500000000, 0.0000000000000000 ] - [ -0.0002372900000000, -0.0003361000000000, 0.0000624200000000 ] - [ 0.0008869300000000, -0.0001524700000000, -0.0011345600000000 ] - [ 0.0000265200000000, -0.0000319300000000, 0.0000000000000000 ] - [ 0.0008869300000000, -0.0001524700000000, 0.0011345600000000 ] - [ 0.0004795700000000, -0.0001024800000000, 0.0000000000000000 ] - [ 0.0000405300000000, 0.0000944700000000, -0.0001116600000000 ] - [ 0.0000405300000000, 0.0000944700000000, 0.0001116600000000 ] - [ 0.0011205500000000, -0.0000595300000000, 0.0000000000000000 ] - [ 0.0002966900000000, -0.0000100600000000, 0.0001138600000000 ] - [ 0.0002966900000000, -0.0000100600000000, -0.0001138600000000 ] - [ -0.0010490100000000, 0.0001769700000000, 0.0000000000000000 ] - [ -0.0006280200000000, -0.0001058500000000, -0.0005260600000000 ] - [ -0.0006280200000000, -0.0001058500000000, 0.0005260600000000 ] - [ -0.0119992100000000, 0.0223980900000000, 0.0000000000000000 ] - [ -0.0001637200000000, 0.0004317400000000, -0.0001291500000000 ] - [ -0.0001637200000000, 0.0004317400000000, 0.0001291500000000 ] - [ -0.0000225800000000, 0.0003751700000000, 0.0000000000000000 ] - [ -0.0001388300000000, -0.0000766700000000, 0.0000768200000000 ] - [ -0.0001388300000000, -0.0000766700000000, -0.0000768200000000 ] - [ -0.0003175100000000, -0.0009591200000000, 0.0000000000000000 ] - [ 0.0001351300000000, -0.0001515900000000, 0.0000611400000000 ] - [ 0.0001351300000000, -0.0001515900000000, -0.0000611400000000 ] - [ 0.0004786400000000, -0.0017579400000000, 0.0000000000000000 ] - [ 0.0000728700000000, -0.0002546800000000, -0.0000683400000000 ] - [ 0.0000728700000000, -0.0002546800000000, 0.0000683400000000 ] - [ -0.0011266200000000, -0.0011872500000000, 0.0012161400000000 ] - [ -0.0000735200000000, 0.0000744500000000, 0.0000000000000000 ] - [ -0.0011266200000000, -0.0011872500000000, -0.0012161400000000 ] - [ 0.0020966300000000, -0.0038665400000000, -0.0011151400000000 ] - [ 0.0001323800000000, -0.0000761000000000, 0.0000000000000000 ] - [ 0.0020966300000000, -0.0038665400000000, 0.0011151400000000 ] - [ 0.0048654900000000, -0.0076707900000000, 0.0000000000000000 ] - [ -0.0000350700000000, 0.0001050200000000, -0.0006145400000000 ] - [ -0.0000350700000000, 0.0001050200000000, 0.0006145400000000 ] - [ 0.0008489600000000, 0.0005979100000000, 0.0000000000000000 ] - [ 0.0002894500000000, 0.0004540500000000, -0.0002225000000000 ] - [ 0.0002894500000000, 0.0004540500000000, 0.0002225000000000 ] - [ 0.0038878800000000, -0.0032465700000000, 0.0000000000000000 ] - [ 0.0000106800000000, -0.0006470900000000, 0.0001447900000000 ] - [ 0.0000106800000000, -0.0006470900000000, -0.0001447900000000 ] - [ -0.0015208300000000, -0.0007431700000000, 0.0000000000000000 ] - [ -0.0002159700000000, -0.0002488600000000, -0.0002401800000000 ] - [ -0.0002159700000000, -0.0002488600000000, 0.0002401800000000 ] - [ -0.0004151600000000, 0.0006943800000000, 0.0002131700000000 ] - [ -0.0000791200000000, 0.0003013000000000, 0.0000000000000000 ] - [ -0.0004151600000000, 0.0006943800000000, -0.0002131700000000 ] - [ -0.0007475700000000, 0.0006863600000000, 0.0000555100000000 ] - [ -0.0002050700000000, -0.0000425800000000, 0.0000000000000000 ] - [ -0.0007475700000000, 0.0006863600000000, -0.0000555100000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001772200000000, 0.0001651400000000, -0.0001856600000000 ] - [ 0.0000328600000000, 0.0001409700000000, 0.0004412900000000 ] - [ -0.0001126800000000, 0.0001222900000000, -0.0002014300000000 ] - [ 0.0001274900000000, -0.0001256900000000, -0.0002920700000000 ] - [ 0.0001057400000000, -0.0000986300000000, 0.0003539900000000 ] - [ 0.0000908100000000, -0.0000747200000000, -0.0003067800000000 ] - [ 0.0011675400000000, -0.0001806800000000, 0.0005088400000000 ] - [ -0.0001379900000000, -0.0000426300000000, 0.0004379600000000 ] - [ -0.0014452000000000, 0.0000929000000000, 0.0004926600000000 ] - [ 0.0000465600000000, -0.0001003900000000, -0.0003387500000000 ] - [ -0.0000409900000000, 0.0000198700000000, 0.0003523700000000 ] - [ -0.0001251000000000, 0.0001390200000000, -0.0003478100000000 ] - [ 0.0001708100000000, 0.0004829000000000, -0.0003134500000000 ] - [ 0.0000374800000000, 0.0000257400000000, 0.0003818500000000 ] - [ -0.0000968900000000, -0.0004304000000000, -0.0003215400000000 ] - [ -0.0013554400000000, 0.0004905700000000, 0.0004946600000000 ] - [ 0.0000028600000000, -0.0000452400000000, 0.0003800800000000 ] - [ 0.0013562700000000, -0.0005750500000000, 0.0004850800000000 ] - [ -0.0000780300000000, 0.0001269300000000, -0.0003471400000000 ] - [ -0.0001487400000000, 0.0001982000000000, 0.0001860500000000 ] - [ -0.0000123700000000, 0.0000585500000000, 0.0001989200000000 ] - [ 0.0001494100000000, 0.0000032800000000, -0.0003816600000000 ] - [ 0.0002430900000000, -0.0000840200000000, 0.0002229800000000 ] - [ 0.0000599200000000, 0.0000949000000000, 0.0002355600000000 ] - [ -0.0000821700000000, -0.0001441300000000, -0.0008537100000000 ] - [ 0.0004443600000000, -0.0002030600000000, 0.0007748100000000 ] - [ -0.0005845300000000, -0.0000665800000000, 0.0007855900000000 ] - [ -0.0001242000000000, -0.0001087400000000, -0.0232803900000000 ] - [ -0.0001305800000000, -0.0000971900000000, 0.0008025300000000 ] - [ 0.0000183300000000, 0.0002643600000000, 0.0008182700000000 ] - [ -0.0000418700000000, -0.0000904700000000, -0.0004352100000000 ] - [ -0.0001841300000000, -0.0000908100000000, 0.0002236500000000 ] - [ 0.0000935000000000, -0.0000899200000000, 0.0002415900000000 ] - [ 0.0001019400000000, 0.0000105500000000, -0.0004351900000000 ] - [ 0.0001864000000000, -0.0000768600000000, 0.0002235200000000 ] - [ 0.0000155700000000, 0.0000889100000000, 0.0002417200000000 ] - [ -0.0000004600000000, -0.0000051400000000, -0.0007019700000000 ] - [ -0.0002118100000000, 0.0002760900000000, 0.0005019800000000 ] - [ 0.0002095700000000, -0.0002751700000000, 0.0003817600000000 ] - [ -0.0011289000000000, -0.0024225800000000, 0.0011770300000000 ] - [ -0.0000000300000000, -0.0000001200000000, 0.0005304000000000 ] - [ 0.0011180400000000, 0.0023998100000000, 0.0012968500000000 ] - [ 0.0008174000000000, 0.0026984300000000, 0.0060884100000000 ] - [ 0.0001795100000000, -0.0000006600000000, -0.0012291400000000 ] - [ -0.0003837300000000, -0.0024991700000000, 0.0058328100000000 ] - [ -0.0000010100000000, 0.0000803600000000, 0.0038368600000000 ] - [ -0.0002358400000000, 0.0004866700000000, -0.0008439500000000 ] - [ 0.0002470900000000, -0.0003604100000000, -0.0008393600000000 ] - [ 0.0000513600000000, -0.0000363000000000, 0.0014543400000000 ] - [ 0.0000107300000000, 0.0000439400000000, -0.0007468100000000 ] - [ 0.0000859600000000, -0.0001173000000000, -0.0007414100000000 ] - [ -0.0000406100000000, -0.0000211200000000, 0.0042618700000000 ] - [ 0.0003841700000000, 0.0000675900000000, -0.0008602100000000 ] - [ -0.0004947600000000, -0.0001167500000000, -0.0008567400000000 ] - [ 0.0000026800000000, -0.0000009300000000, 0.0011965000000000 ] - [ -0.0002992800000000, -0.0000461600000000, -0.0005112700000000 ] - [ 0.0002989000000000, 0.0000458700000000, -0.0005130000000000 ] - [ 0.0000000000000000, 0.0002753200000000, 0.0003193600000000 ] - [ -0.0000890100000000, 0.0001546600000000, -0.0006650700000000 ] - [ -0.0001734100000000, 0.0000385200000000, 0.0003069200000000 ] - [ -0.0000035300000000, -0.0003989000000000, 0.0003694600000000 ] - [ -0.0000891000000000, -0.0001552100000000, -0.0006455000000000 ] - [ -0.0001811600000000, 0.0000888000000000, 0.0003567200000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009801000000000, 0.0000815300000000, 0.0001725400000000 ] - [ 0.0001898700000000, 0.0000802700000000, 0.0000000000000000 ] - [ 0.0009801000000000, 0.0000815300000000, -0.0001725400000000 ] - [ 0.0003213400000000, 0.0003043800000000, -0.0000912900000000 ] - [ 0.0001545900000000, -0.0000054200000000, 0.0000000000000000 ] - [ 0.0003213400000000, 0.0003043800000000, 0.0000912900000000 ] - [ 0.0000335100000000, -0.0005079900000000, -0.0000517800000000 ] - [ -0.0001687300000000, -0.0001198700000000, 0.0000000000000000 ] - [ 0.0000335100000000, -0.0005079900000000, 0.0000517800000000 ] - [ 0.0007260300000000, -0.0014677000000000, -0.0015324200000000 ] - [ -0.0001406400000000, -0.0000002500000000, 0.0000000000000000 ] - [ 0.0007260300000000, -0.0014677000000000, 0.0015324200000000 ] - [ 0.0024819800000000, 0.0005981800000000, 0.0023569400000000 ] - [ -0.0000514900000000, 0.0000332100000000, 0.0000000000000000 ] - [ 0.0024819800000000, 0.0005981800000000, -0.0023569400000000 ] - [ -0.0001806400000000, 0.0009431700000000, -0.0007897600000000 ] - [ -0.0001144700000000, -0.0000396500000000, 0.0000000000000000 ] - [ -0.0001806400000000, 0.0009431700000000, 0.0007897600000000 ] - [ 0.0017415200000000, 0.0012558800000000, 0.0000000000000000 ] - [ -0.0000410600000000, 0.0004654400000000, -0.0003660700000000 ] - [ -0.0000410600000000, 0.0004654400000000, 0.0003660700000000 ] - [ -0.0000600500000000, -0.0003418800000000, 0.0000000000000000 ] - [ -0.0000837500000000, 0.0000325700000000, 0.0001282900000000 ] - [ -0.0000837500000000, 0.0000325700000000, -0.0001282900000000 ] - [ 0.0020266200000000, -0.0015164900000000, 0.0000000000000000 ] - [ 0.0000990100000000, -0.0001880400000000, 0.0002205400000000 ] - [ 0.0000990100000000, -0.0001880400000000, -0.0002205400000000 ] - [ 0.0000042600000000, -0.0004298900000000, 0.0000000000000000 ] - [ -0.0002525400000000, -0.0001119100000000, 0.0002020900000000 ] - [ -0.0002525400000000, -0.0001119100000000, -0.0002020900000000 ] - [ 0.0006357300000000, 0.0010139700000000, 0.0000000000000000 ] - [ -0.0000132900000000, 0.0001030400000000, 0.0001238500000000 ] - [ -0.0000132900000000, 0.0001030400000000, -0.0001238500000000 ] - [ 0.0018626400000000, -0.0002269100000000, 0.0000000000000000 ] - [ 0.0003576300000000, -0.0001930700000000, -0.0003512200000000 ] - [ 0.0003576300000000, -0.0001930700000000, 0.0003512200000000 ] - [ -0.0315274500000000, 0.0001043000000000, 0.0000000000000000 ] - [ -0.0003859700000000, 0.0000006500000000, 0.0000552600000000 ] - [ -0.0003859700000000, 0.0000006500000000, -0.0000552600000000 ] - [ 0.0006408200000000, 0.0000559000000000, -0.0000617700000000 ] - [ 0.0001164200000000, 0.0000422100000000, 0.0000000000000000 ] - [ 0.0006408200000000, 0.0000559000000000, 0.0000617700000000 ] - [ 0.0037156400000000, -0.0018958500000000, 0.0019033900000000 ] - [ 0.0003002500000000, 0.0000074500000000, 0.0000000000000000 ] - [ 0.0037156400000000, -0.0018958500000000, -0.0019033900000000 ] - [ -0.0010352300000000, 0.0024723200000000, 0.0000000000000000 ] - [ -0.0000863800000000, 0.0004294100000000, 0.0002857400000000 ] - [ -0.0000863800000000, 0.0004294100000000, -0.0002857400000000 ] - [ -0.0038739700000000, -0.0006301300000000, 0.0000000000000000 ] - [ -0.0004617100000000, -0.0001238400000000, -0.0004717800000000 ] - [ -0.0004617100000000, -0.0001238400000000, 0.0004717800000000 ] - [ 0.0000549300000000, -0.0016117900000000, 0.0000000000000000 ] - [ 0.0000363700000000, -0.0002511000000000, 0.0001781000000000 ] - [ 0.0000363700000000, -0.0002511000000000, -0.0001781000000000 ] - [ -0.0007257000000000, 0.0001017000000000, 0.0000000000000000 ] - [ -0.0002599000000000, -0.0000181900000000, -0.0000003000000000 ] - [ -0.0002599000000000, -0.0000181900000000, 0.0000003000000000 ] - [ 0.0023456000000000, 0.0012669400000000, 0.0010559500000000 ] - [ 0.0000022600000000, 0.0001372600000000, 0.0000000000000000 ] - [ 0.0023456000000000, 0.0012669400000000, -0.0010559500000000 ] - [ 0.0053374600000000, 0.0003807800000000, -0.0028079800000000 ] - [ -0.0000118300000000, -0.0001349000000000, 0.0000000000000000 ] - [ 0.0053374600000000, 0.0003807800000000, 0.0028079800000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009154100000000, 0.0002048000000000, -0.0001517600000000 ] - [ -0.0001251200000000, 0.0002009800000000, 0.0000000000000000 ] - [ -0.0009154100000000, 0.0002048000000000, 0.0001517600000000 ] - [ -0.0001048100000000, -0.0005090600000000, 0.0001107700000000 ] - [ 0.0000569300000000, -0.0001929600000000, 0.0000000000000000 ] - [ -0.0001048100000000, -0.0005090600000000, -0.0001107700000000 ] - [ -0.0003160400000000, 0.0004195200000000, 0.0000704600000000 ] - [ -0.0001080800000000, 0.0000350200000000, 0.0000000000000000 ] - [ -0.0003160400000000, 0.0004195200000000, -0.0000704600000000 ] - [ -0.0008054000000000, 0.0015131000000000, 0.0015522100000000 ] - [ 0.0000608000000000, 0.0000392300000000, 0.0000000000000000 ] - [ -0.0008054000000000, 0.0015131000000000, -0.0015522100000000 ] - [ -0.0023848800000000, -0.0005434500000000, -0.0023141800000000 ] - [ 0.0001246700000000, 0.0000175900000000, 0.0000000000000000 ] - [ -0.0023848800000000, -0.0005434500000000, 0.0023141800000000 ] - [ 0.0001904300000000, -0.0010256100000000, 0.0007964700000000 ] - [ 0.0001220900000000, -0.0000496500000000, 0.0000000000000000 ] - [ 0.0001904300000000, -0.0010256100000000, -0.0007964700000000 ] - [ -0.0019222300000000, -0.0010097400000000, 0.0000000000000000 ] - [ -0.0001179700000000, -0.0002127200000000, 0.0003575700000000 ] - [ -0.0001179700000000, -0.0002127200000000, -0.0003575700000000 ] - [ 0.0003633600000000, 0.0003351300000000, 0.0000000000000000 ] - [ 0.0003873100000000, -0.0000230300000000, -0.0001417400000000 ] - [ 0.0003873100000000, -0.0000230300000000, 0.0001417400000000 ] - [ -0.0021421100000000, 0.0012288200000000, 0.0000000000000000 ] - [ -0.0002430600000000, -0.0000804500000000, -0.0002330400000000 ] - [ -0.0002430600000000, -0.0000804500000000, 0.0002330400000000 ] - [ -0.0001242200000000, 0.0006049700000000, 0.0000000000000000 ] - [ 0.0001398200000000, 0.0002815900000000, -0.0002191900000000 ] - [ 0.0001398200000000, 0.0002815900000000, 0.0002191900000000 ] - [ -0.0007161100000000, -0.0011904200000000, 0.0000000000000000 ] - [ -0.0000798800000000, -0.0002836700000000, -0.0001428500000000 ] - [ -0.0000798800000000, -0.0002836700000000, 0.0001428500000000 ] - [ -0.0016830500000000, 0.0002478700000000, 0.0000000000000000 ] - [ -0.0001552100000000, 0.0002078800000000, 0.0003368300000000 ] - [ -0.0001552100000000, 0.0002078800000000, -0.0003368300000000 ] - [ 0.0318435400000000, 0.0001044400000000, 0.0000000000000000 ] - [ 0.0003879500000000, 0.0000006800000000, 0.0000552400000000 ] - [ 0.0003879500000000, 0.0000006800000000, -0.0000552400000000 ] - [ -0.0006399100000000, -0.0000506800000000, -0.0000617300000000 ] - [ -0.0001171900000000, -0.0000406200000000, 0.0000000000000000 ] - [ -0.0006399100000000, -0.0000506800000000, 0.0000617300000000 ] - [ -0.0033076300000000, 0.0018191500000000, -0.0018194500000000 ] - [ 0.0000606600000000, -0.0000108500000000, 0.0000000000000000 ] - [ -0.0033076300000000, 0.0018191500000000, 0.0018194500000000 ] - [ 0.0010448400000000, -0.0023526100000000, 0.0000000000000000 ] - [ 0.0000952200000000, -0.0003069000000000, -0.0002904900000000 ] - [ 0.0000952200000000, -0.0003069000000000, 0.0002904900000000 ] - [ 0.0039722700000000, 0.0005475000000000, 0.0000000000000000 ] - [ 0.0005644600000000, 0.0000515000000000, 0.0004645000000000 ] - [ 0.0005644600000000, 0.0000515000000000, -0.0004645000000000 ] - [ -0.0001800000000000, 0.0015585600000000, 0.0000000000000000 ] - [ -0.0001495300000000, 0.0002000000000000, -0.0001818900000000 ] - [ -0.0001495300000000, 0.0002000000000000, 0.0001818900000000 ] - [ 0.0007276100000000, -0.0000933200000000, 0.0000000000000000 ] - [ 0.0002621300000000, 0.0000211300000000, -0.0000003300000000 ] - [ 0.0002621300000000, 0.0000211300000000, 0.0000003300000000 ] - [ -0.0025232200000000, -0.0009410900000000, -0.0010327700000000 ] - [ -0.0001785900000000, 0.0001752300000000, 0.0000000000000000 ] - [ -0.0025232200000000, -0.0009410900000000, 0.0010327700000000 ] - [ -0.0057385200000000, -0.0007322200000000, 0.0030059100000000 ] - [ -0.0001717300000000, -0.0001761100000000, 0.0000000000000000 ] - [ -0.0057385200000000, -0.0007322200000000, -0.0030059100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001672800000000, -0.0000240800000000, -0.0003299100000000 ] - [ 0.0000322500000000, 0.0001406900000000, 0.0004884300000000 ] - [ 0.0002279000000000, 0.0003113800000000, -0.0003436900000000 ] - [ 0.0000627800000000, 0.0001569100000000, -0.0003299100000000 ] - [ 0.0001057200000000, -0.0000982700000000, 0.0004884300000000 ] - [ 0.0001557100000000, -0.0003530600000000, -0.0003436900000000 ] - [ 0.0001044900000000, -0.0001328200000000, -0.0003299100000000 ] - [ -0.0001379700000000, -0.0000424200000000, 0.0004884300000000 ] - [ -0.0003836100000000, 0.0000416800000000, -0.0003436900000000 ] - [ -0.0015377900000000, 0.0016528000000000, 0.0011966900000000 ] - [ -0.0000415000000000, 0.0000206200000000, 0.0005292800000000 ] - [ 0.0014495800000000, -0.0016037300000000, 0.0011820000000000 ] - [ 0.0022002600000000, 0.0005053700000000, 0.0011966900000000 ] - [ 0.0000386000000000, 0.0000256300000000, 0.0005292800000000 ] - [ -0.0021136600000000, -0.0004535100000000, 0.0011820000000000 ] - [ -0.0006624700000000, -0.0021581600000000, 0.0011966900000000 ] - [ 0.0000028900000000, -0.0000462500000000, 0.0005292800000000 ] - [ 0.0006640800000000, 0.0020572400000000, 0.0011820000000000 ] - [ -0.0000724500000000, 0.0001315200000000, -0.0007151500000000 ] - [ -0.0001778100000000, -0.0000286900000000, 0.0004660100000000 ] - [ 0.0000166300000000, 0.0002847900000000, 0.0004790800000000 ] - [ 0.0001501200000000, -0.0000030100000000, -0.0007151500000000 ] - [ 0.0000640600000000, 0.0001683400000000, 0.0004660100000000 ] - [ 0.0002383200000000, -0.0001567900000000, 0.0004790800000000 ] - [ -0.0000776700000000, -0.0001285000000000, -0.0007151500000000 ] - [ 0.0001137600000000, -0.0001396500000000, 0.0004660100000000 ] - [ -0.0002549400000000, -0.0001280000000000, 0.0004790800000000 ] - [ -0.0000609200000000, 0.0000866200000000, -0.0007022700000000 ] - [ -0.0000805900000000, -0.0000791300000000, 0.0004326600000000 ] - [ -0.0000309600000000, 0.0002474600000000, 0.0004509800000000 ] - [ -0.0000445500000000, -0.0000960700000000, -0.0007022700000000 ] - [ 0.0001088300000000, -0.0000302200000000, 0.0004326600000000 ] - [ -0.0001988200000000, -0.0001505500000000, 0.0004509800000000 ] - [ 0.0001054700000000, 0.0000094500000000, -0.0007022700000000 ] - [ -0.0000282400000000, 0.0001093600000000, 0.0004326600000000 ] - [ 0.0002297900000000, -0.0000969100000000, 0.0004509800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0388934100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032567000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030731300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003133000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005978700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001848600000000 ] - [ 0.0022014600000000, -0.0025434400000000, 0.0044565200000000 ] - [ 0.0001772400000000, 0.0000021800000000, -0.0013948800000000 ] - [ -0.0017387800000000, 0.0024154000000000, 0.0043374300000000 ] - [ 0.0000027400000000, 0.0000702800000000, 0.0018721100000000 ] - [ 0.0002643200000000, -0.0001545400000000, -0.0007953900000000 ] - [ -0.0002503300000000, 0.0002766400000000, -0.0007939800000000 ] - [ 0.0000595000000000, -0.0000375200000000, 0.0018721100000000 ] - [ -0.0002660000000000, -0.0001516400000000, -0.0007953900000000 ] - [ 0.0003647400000000, 0.0000784700000000, -0.0007939800000000 ] - [ -0.0000622400000000, -0.0000327700000000, 0.0018721100000000 ] - [ 0.0000016800000000, 0.0003061800000000, -0.0007953900000000 ] - [ -0.0001144100000000, -0.0003551100000000, -0.0007939800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010860100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005341800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005357100000000 ] - [ 0.0011019500000000, 0.0031782400000000, 0.0044565200000000 ] - [ -0.0000905000000000, 0.0001524000000000, -0.0013948800000000 ] - [ -0.0012224100000000, -0.0027135300000000, 0.0043374300000000 ] - [ -0.0033034100000000, -0.0006348000000000, 0.0044565200000000 ] - [ -0.0000867300000000, -0.0001545800000000, -0.0013948800000000 ] - [ 0.0029611900000000, 0.0002981300000000, 0.0043374300000000 ]- atom: 40 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000697200000000, 0.0002174600000000, 0.0000000000000000 ] - [ -0.0001061000000000, 0.0001859600000000, -0.0000490000000000 ] - [ -0.0001061000000000, 0.0001859600000000, 0.0000490000000000 ] - [ 0.0007241400000000, -0.0004640500000000, 0.0000000000000000 ] - [ 0.0002976200000000, -0.0002349400000000, -0.0001761200000000 ] - [ 0.0002976200000000, -0.0002349400000000, 0.0001761200000000 ] - [ 0.0004978200000000, 0.0004317400000000, 0.0000000000000000 ] - [ 0.0000410200000000, 0.0001962100000000, 0.0002396900000000 ] - [ 0.0000410200000000, 0.0001962100000000, -0.0002396900000000 ] - [ 0.0024182400000000, -0.0006507300000000, 0.0000000000000000 ] - [ 0.0001921300000000, -0.0003343300000000, 0.0005190500000000 ] - [ 0.0001921300000000, -0.0003343300000000, -0.0005190500000000 ] - [ 0.0012872300000000, 0.0014664500000000, 0.0000000000000000 ] - [ 0.0001044100000000, 0.0001612600000000, -0.0001835300000000 ] - [ 0.0001044100000000, 0.0001612600000000, 0.0001835300000000 ] - [ 0.0000173000000000, -0.0006833600000000, 0.0000000000000000 ] - [ -0.0002706100000000, -0.0002959700000000, -0.0003246600000000 ] - [ -0.0002706100000000, -0.0002959700000000, 0.0003246600000000 ] - [ 0.0002027100000000, -0.0003593800000000, -0.0000828300000000 ] - [ 0.0002027100000000, -0.0003593800000000, 0.0000828300000000 ] - [ -0.0000944500000000, 0.0000208800000000, 0.0000000000000000 ] - [ 0.0011697600000000, 0.0000349900000000, 0.0001609100000000 ] - [ 0.0011697600000000, 0.0000349900000000, -0.0001609100000000 ] - [ 0.0003173200000000, -0.0000713500000000, 0.0000000000000000 ] - [ 0.0001313200000000, 0.0002782400000000, -0.0000694800000000 ] - [ 0.0001313200000000, 0.0002782400000000, 0.0000694800000000 ] - [ -0.0000213600000000, -0.0000698100000000, 0.0000000000000000 ] - [ -0.0001965200000000, 0.0013053500000000, -0.0011184900000000 ] - [ -0.0001965200000000, 0.0013053500000000, 0.0011184900000000 ] - [ -0.0001629100000000, 0.0001069600000000, 0.0000000000000000 ] - [ 0.0023680100000000, 0.0003497300000000, 0.0026369100000000 ] - [ 0.0023680100000000, 0.0003497300000000, -0.0026369100000000 ] - [ -0.0000961600000000, -0.0000923000000000, 0.0000000000000000 ] - [ 0.0005691400000000, -0.0013797300000000, -0.0015237900000000 ] - [ 0.0005691400000000, -0.0013797300000000, 0.0015237900000000 ] - [ -0.0000002600000000, -0.0000308600000000, 0.0000000000000000 ] - [ 0.0006400200000000, -0.0000556000000000, -0.0000306900000000 ] - [ 0.0006400200000000, -0.0000556000000000, 0.0000306900000000 ] - [ 0.0001176300000000, -0.0000418700000000, 0.0000000000000000 ] - [ -0.0342564300000000, -0.0000408600000000, 0.0000000000000000 ] - [ -0.0004385200000000, -0.0000003500000000, -0.0000359100000000 ] - [ -0.0004385200000000, -0.0000003500000000, 0.0000359100000000 ] - [ 0.0001277400000000, -0.0015961600000000, 0.0000000000000000 ] - [ 0.0002028900000000, -0.0002660800000000, -0.0002328400000000 ] - [ 0.0002028900000000, -0.0002660800000000, 0.0002328400000000 ] - [ 0.0069183900000000, 0.0005690800000000, -0.0045477900000000 ] - [ 0.0069183900000000, 0.0005690800000000, 0.0045477900000000 ] - [ 0.0001548400000000, -0.0000138400000000, 0.0000000000000000 ] - [ 0.0027786600000000, 0.0017944200000000, 0.0017352900000000 ] - [ 0.0027786600000000, 0.0017944200000000, -0.0017352900000000 ] - [ 0.0001894700000000, -0.0000405600000000, 0.0000000000000000 ] - [ 0.0035196400000000, -0.0023375700000000, 0.0026530800000000 ] - [ 0.0035196400000000, -0.0023375700000000, -0.0026530800000000 ] - [ 0.0000243300000000, -0.0000676100000000, 0.0000000000000000 ] - [ -0.0005087700000000, 0.0000428100000000, -0.0000005700000000 ] - [ -0.0005087700000000, 0.0000428100000000, 0.0000005700000000 ] - [ -0.0002377500000000, -0.0000078400000000, 0.0000000000000000 ] - [ -0.0034309800000000, -0.0002371400000000, 0.0000000000000000 ] - [ -0.0007708800000000, 0.0001199100000000, 0.0005015100000000 ] - [ -0.0007708800000000, 0.0001199100000000, -0.0005015100000000 ] - [ -0.0007537100000000, 0.0017057600000000, 0.0000000000000000 ] - [ -0.0002205000000000, 0.0003055500000000, -0.0002631800000000 ] - [ -0.0002205000000000, 0.0003055500000000, 0.0002631800000000 ]- atom: 40 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001342100000000, 0.0000781200000000, 0.0000000000000000 ] - [ 0.0001708700000000, 0.0001005800000000, 0.0000573500000000 ] - [ 0.0001708700000000, 0.0001005800000000, -0.0000573500000000 ] - [ -0.0005098900000000, 0.0002686800000000, 0.0000000000000000 ] - [ -0.0000823200000000, 0.0000372800000000, 0.0001854900000000 ] - [ -0.0000823200000000, 0.0000372800000000, -0.0001854900000000 ] - [ -0.0007725400000000, -0.0005169900000000, 0.0000000000000000 ] - [ -0.0003202900000000, -0.0002794400000000, -0.0002282800000000 ] - [ -0.0003202900000000, -0.0002794400000000, 0.0002282800000000 ] - [ -0.0024611900000000, 0.0006827300000000, 0.0000000000000000 ] - [ -0.0002721200000000, 0.0003687200000000, -0.0005077500000000 ] - [ -0.0002721200000000, 0.0003687200000000, 0.0005077500000000 ] - [ -0.0012221400000000, -0.0014338800000000, 0.0000000000000000 ] - [ -0.0000267100000000, -0.0001127000000000, 0.0001866500000000 ] - [ -0.0000267100000000, -0.0001127000000000, -0.0001866500000000 ] - [ -0.0000104100000000, 0.0005857100000000, 0.0000000000000000 ] - [ 0.0002778700000000, 0.0002071300000000, 0.0003319300000000 ] - [ 0.0002778700000000, 0.0002071300000000, -0.0003319300000000 ] - [ -0.0003606600000000, 0.0006153200000000, 0.0000891400000000 ] - [ -0.0003606600000000, 0.0006153200000000, -0.0000891400000000 ] - [ -0.0000661300000000, 0.0002358500000000, 0.0000000000000000 ] - [ -0.0008669000000000, -0.0000245400000000, -0.0001553900000000 ] - [ -0.0008669000000000, -0.0000245400000000, 0.0001553900000000 ] - [ -0.0000145000000000, 0.0000831800000000, 0.0000000000000000 ] - [ -0.0002730400000000, -0.0005397400000000, 0.0000748400000000 ] - [ -0.0002730400000000, -0.0005397400000000, -0.0000748400000000 ] - [ -0.0001208000000000, -0.0001966500000000, 0.0000000000000000 ] - [ 0.0000791400000000, -0.0011385500000000, 0.0011282700000000 ] - [ 0.0000791400000000, -0.0011385500000000, -0.0011282700000000 ] - [ 0.0000505500000000, 0.0000611700000000, 0.0000000000000000 ] - [ -0.0024792600000000, -0.0005385500000000, -0.0026627100000000 ] - [ -0.0024792600000000, -0.0005385500000000, 0.0026627100000000 ] - [ 0.0000074700000000, -0.0000892700000000, 0.0000000000000000 ] - [ -0.0003694200000000, 0.0013908900000000, 0.0015287600000000 ] - [ -0.0003694200000000, 0.0013908900000000, -0.0015287600000000 ] - [ 0.0002004400000000, 0.0000431600000000, 0.0000000000000000 ] - [ -0.0006410300000000, 0.0000511100000000, -0.0000307600000000 ] - [ -0.0006410300000000, 0.0000511100000000, 0.0000307600000000 ] - [ -0.0001166800000000, 0.0000408900000000, 0.0000000000000000 ] - [ 0.0338075700000000, -0.0000409400000000, 0.0000000000000000 ] - [ 0.0004364600000000, -0.0000003500000000, -0.0000358500000000 ] - [ 0.0004364600000000, -0.0000003500000000, 0.0000358500000000 ] - [ 0.0002340400000000, 0.0015874000000000, 0.0000000000000000 ] - [ 0.0001559100000000, 0.0002630800000000, 0.0002374600000000 ] - [ 0.0001559100000000, 0.0002630800000000, -0.0002374600000000 ] - [ -0.0066574400000000, -0.0004187500000000, 0.0043201900000000 ] - [ -0.0066574400000000, -0.0004187500000000, -0.0043201900000000 ] - [ -0.0001374900000000, 0.0001364700000000, 0.0000000000000000 ] - [ -0.0026785100000000, -0.0018939200000000, -0.0017596000000000 ] - [ -0.0026785100000000, -0.0018939200000000, 0.0017596000000000 ] - [ -0.0000912700000000, -0.0000332800000000, 0.0000000000000000 ] - [ -0.0036574900000000, 0.0023519500000000, -0.0027174500000000 ] - [ -0.0036574900000000, 0.0023519500000000, 0.0027174500000000 ] - [ -0.0001394500000000, 0.0000199700000000, 0.0000000000000000 ] - [ 0.0005081600000000, -0.0000500500000000, -0.0000005200000000 ] - [ 0.0005081600000000, -0.0000500500000000, 0.0000005200000000 ] - [ 0.0002378400000000, 0.0000057000000000, 0.0000000000000000 ] - [ 0.0032618600000000, 0.0005566900000000, 0.0000000000000000 ] - [ 0.0005913600000000, 0.0001929000000000, -0.0005003800000000 ] - [ 0.0005913600000000, 0.0001929000000000, 0.0005003800000000 ] - [ 0.0005756300000000, -0.0020105100000000, 0.0000000000000000 ] - [ 0.0000418500000000, -0.0006144600000000, 0.0002683000000000 ] - [ 0.0000418500000000, -0.0006144600000000, -0.0002683000000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000327600000000, 0.0001464900000000, -0.0007472000000000 ] - [ 0.0000528400000000, -0.0000673300000000, 0.0004358700000000 ] - [ 0.0000121900000000, 0.0003516000000000, 0.0004274200000000 ] - [ 0.0001104800000000, -0.0001016200000000, -0.0007472000000000 ] - [ -0.0000847300000000, -0.0000121000000000, 0.0004358700000000 ] - [ 0.0002984000000000, -0.0001863600000000, 0.0004274200000000 ] - [ -0.0001432400000000, -0.0000448700000000, -0.0007472000000000 ] - [ 0.0000318900000000, 0.0000794300000000, 0.0004358700000000 ] - [ -0.0003105900000000, -0.0001652400000000, 0.0004274200000000 ] - [ -0.0000455500000000, 0.0000204100000000, -0.0007257100000000 ] - [ 0.0001101200000000, -0.0001543000000000, 0.0005220100000000 ] - [ -0.0001897000000000, 0.0001929900000000, 0.0005172200000000 ] - [ 0.0000404500000000, 0.0000292500000000, -0.0007257100000000 ] - [ -0.0001886900000000, -0.0000182200000000, 0.0005220100000000 ] - [ 0.0002619800000000, 0.0000677900000000, 0.0005172200000000 ] - [ 0.0000051000000000, -0.0000496600000000, -0.0007257100000000 ] - [ 0.0000785700000000, 0.0001725200000000, 0.0005220100000000 ] - [ -0.0000722900000000, -0.0002607800000000, 0.0005172200000000 ] - [ 0.0001641300000000, -0.0001380500000000, -0.0003819900000000 ] - [ -0.0003262700000000, 0.0003991700000000, -0.0003922500000000 ] - [ -0.0000806300000000, 0.0001286000000000, 0.0004523100000000 ] - [ -0.0002016200000000, -0.0000731100000000, -0.0003819900000000 ] - [ 0.0005088300000000, 0.0000829700000000, -0.0003922500000000 ] - [ 0.0001516800000000, 0.0000055300000000, 0.0004523100000000 ] - [ 0.0000374900000000, 0.0002111600000000, -0.0003819900000000 ] - [ -0.0001825600000000, -0.0004821400000000, -0.0003922500000000 ] - [ -0.0000710500000000, -0.0001341200000000, 0.0004523100000000 ] - [ -0.0008160400000000, -0.0018289100000000, 0.0012352600000000 ] - [ 0.0007065600000000, 0.0020071500000000, 0.0012284200000000 ] - [ -0.0000553500000000, 0.0000854300000000, 0.0005385700000000 ] - [ 0.0019919100000000, 0.0002077400000000, 0.0012352600000000 ] - [ -0.0020915200000000, -0.0003916800000000, 0.0012284200000000 ] - [ -0.0000463100000000, -0.0000906500000000, 0.0005385700000000 ] - [ -0.0011758600000000, 0.0016211700000000, 0.0012352600000000 ] - [ 0.0013849600000000, -0.0016154700000000, 0.0012284200000000 ] - [ 0.0001016600000000, 0.0000052200000000, 0.0005385700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002476800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001911200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005369800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0450544300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029672400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029697100000000 ] - [ 0.0001824300000000, 0.0000026500000000, 0.0019000500000000 ] - [ 0.0001676800000000, -0.0002687800000000, -0.0009034700000000 ] - [ 0.0001923500000000, 0.0002649800000000, -0.0009101300000000 ] - [ -0.0040275600000000, -0.0003677400000000, 0.0055217100000000 ] - [ 0.0042280000000000, 0.0005096000000000, 0.0056485700000000 ] - [ 0.0000024700000000, 0.0000608300000000, -0.0013619700000000 ] - [ 0.0016953100000000, 0.0036718400000000, 0.0055217100000000 ] - [ -0.0016726800000000, -0.0039163500000000, 0.0056485700000000 ] - [ 0.0000514400000000, -0.0000325500000000, -0.0013619700000000 ] - [ 0.0023322500000000, -0.0033041000000000, 0.0055217100000000 ] - [ -0.0025553200000000, 0.0034067600000000, 0.0056485700000000 ] - [ -0.0000539100000000, -0.0000282800000000, -0.0013619700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004185200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004229100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008362100000000 ] - [ -0.0000935200000000, 0.0001566700000000, 0.0019000500000000 ] - [ 0.0001489300000000, 0.0002796100000000, -0.0009034700000000 ] - [ -0.0003256600000000, 0.0000340900000000, -0.0009101300000000 ] - [ -0.0000889200000000, -0.0001593200000000, 0.0019000500000000 ] - [ -0.0003166100000000, -0.0000108300000000, -0.0009034700000000 ] - [ 0.0001333100000000, -0.0002990700000000, -0.0009101300000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0050396100000000, -0.0017345900000000, 0.0000000000000000 ] - [ -0.0002768300000000, 0.0000208400000000, -0.0004295800000000 ] - [ -0.0002768300000000, 0.0000208400000000, 0.0004295800000000 ] - [ -0.0012363600000000, -0.0000367900000000, 0.0000000000000000 ] - [ -0.0003186700000000, 0.0000635500000000, -0.0001068300000000 ] - [ -0.0003186700000000, 0.0000635500000000, 0.0001068300000000 ] - [ 0.0047097700000000, -0.0011395600000000, 0.0000000000000000 ] - [ 0.0001542200000000, 0.0002556900000000, -0.0003532800000000 ] - [ 0.0001542200000000, 0.0002556900000000, 0.0003532800000000 ] - [ -0.0001914800000000, 0.0011301400000000, 0.0000000000000000 ] - [ -0.0003387000000000, 0.0003379600000000, 0.0001010700000000 ] - [ -0.0003387000000000, 0.0003379600000000, -0.0001010700000000 ] - [ 0.0033162700000000, 0.0005100400000000, 0.0000000000000000 ] - [ 0.0005485500000000, -0.0001533800000000, -0.0002132200000000 ] - [ 0.0005485500000000, -0.0001533800000000, 0.0002132200000000 ] - [ 0.0085996100000000, 0.0012112700000000, 0.0000000000000000 ] - [ 0.0000009000000000, -0.0001532000000000, 0.0004379800000000 ] - [ 0.0000009000000000, -0.0001532000000000, -0.0004379800000000 ] - [ -0.0013788900000000, 0.0001084200000000, -0.0001217000000000 ] - [ -0.0013788900000000, 0.0001084200000000, 0.0001217000000000 ] - [ -0.0002593000000000, 0.0000974600000000, 0.0000000000000000 ] - [ -0.0000718600000000, 0.0008702700000000, 0.0004021600000000 ] - [ -0.0000718600000000, 0.0008702700000000, -0.0004021600000000 ] - [ 0.0000678000000000, 0.0001550700000000, 0.0000000000000000 ] - [ 0.0060626100000000, 0.0007462100000000, -0.0047907800000000 ] - [ 0.0060626100000000, 0.0007462100000000, 0.0047907800000000 ] - [ 0.0000490600000000, -0.0001633900000000, 0.0000000000000000 ] - [ 0.0037921600000000, 0.0001047400000000, 0.0006061900000000 ] - [ 0.0037921600000000, 0.0001047400000000, -0.0006061900000000 ] - [ 0.0000445800000000, 0.0001963200000000, 0.0000000000000000 ] - [ -0.0000340100000000, -0.0005549300000000, 0.0001702900000000 ] - [ -0.0000340100000000, -0.0005549300000000, -0.0001702900000000 ] - [ 0.0000014500000000, -0.0001630900000000, 0.0000000000000000 ] - [ -0.0005292500000000, -0.0001240300000000, 0.0000660300000000 ] - [ -0.0005292500000000, -0.0001240300000000, -0.0000660300000000 ] - [ -0.0000206000000000, -0.0000355100000000, 0.0000000000000000 ] - [ 0.0034839700000000, -0.0016957800000000, 0.0019086200000000 ] - [ 0.0034839700000000, -0.0016957800000000, -0.0019086200000000 ] - [ 0.0001187100000000, 0.0000026900000000, 0.0000000000000000 ] - [ -0.0000543600000000, -0.0014992300000000, 0.0000000000000000 ] - [ 0.0000225000000000, -0.0003717100000000, -0.0000195400000000 ] - [ 0.0000225000000000, -0.0003717100000000, 0.0000195400000000 ] - [ -0.0564145700000000, 0.0012641600000000, 0.0000000000000000 ] - [ -0.0016847800000000, 0.0001375100000000, -0.0001633300000000 ] - [ -0.0016847800000000, 0.0001375100000000, 0.0001633300000000 ] - [ -0.0006977800000000, -0.0018425500000000, -0.0012989500000000 ] - [ -0.0006977800000000, -0.0018425500000000, 0.0012989500000000 ] - [ -0.0000421900000000, -0.0002134300000000, 0.0000000000000000 ] - [ 0.0018375600000000, 0.0041486700000000, -0.0031987500000000 ] - [ 0.0018375600000000, 0.0041486700000000, 0.0031987500000000 ] - [ -0.0000063700000000, 0.0002481200000000, 0.0000000000000000 ] - [ 0.0039634400000000, 0.0032146100000000, 0.0033334700000000 ] - [ 0.0039634400000000, 0.0032146100000000, -0.0033334700000000 ] - [ -0.0000025200000000, 0.0001250000000000, 0.0000000000000000 ] - [ 0.0053200900000000, -0.0023297700000000, -0.0043134300000000 ] - [ 0.0053200900000000, -0.0023297700000000, 0.0043134300000000 ] - [ 0.0002091200000000, -0.0002025600000000, 0.0000000000000000 ] - [ -0.0004753500000000, -0.0018902100000000, 0.0000000000000000 ] - [ -0.0004562100000000, -0.0007683400000000, -0.0004766400000000 ] - [ -0.0004562100000000, -0.0007683400000000, 0.0004766400000000 ] - [ 0.0058412900000000, -0.0017588100000000, 0.0000000000000000 ] - [ 0.0009934900000000, -0.0000663200000000, -0.0004292100000000 ] - [ 0.0009934900000000, -0.0000663200000000, 0.0004292100000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0050415300000000, 0.0019954000000000, 0.0000000000000000 ] - [ 0.0003450500000000, 0.0002645100000000, 0.0004395500000000 ] - [ 0.0003450500000000, 0.0002645100000000, -0.0004395500000000 ] - [ 0.0014516100000000, -0.0001607000000000, 0.0000000000000000 ] - [ 0.0005327300000000, -0.0002608700000000, 0.0001129400000000 ] - [ 0.0005327300000000, -0.0002608700000000, -0.0001129400000000 ] - [ -0.0048238900000000, 0.0008877400000000, 0.0000000000000000 ] - [ -0.0004315000000000, -0.0003423700000000, 0.0003615200000000 ] - [ -0.0004315000000000, -0.0003423700000000, -0.0003615200000000 ] - [ 0.0001128800000000, -0.0010976100000000, 0.0000000000000000 ] - [ 0.0002579400000000, -0.0002985800000000, -0.0000938200000000 ] - [ 0.0002579400000000, -0.0002985800000000, 0.0000938200000000 ] - [ -0.0032193300000000, -0.0004114000000000, 0.0000000000000000 ] - [ -0.0004764300000000, 0.0002047900000000, 0.0002178700000000 ] - [ -0.0004764300000000, 0.0002047900000000, -0.0002178700000000 ] - [ -0.0091814600000000, -0.0014201500000000, 0.0000000000000000 ] - [ 0.0000031100000000, 0.0000654600000000, -0.0004337400000000 ] - [ 0.0000031100000000, 0.0000654600000000, 0.0004337400000000 ] - [ 0.0012152400000000, 0.0001504400000000, 0.0001306400000000 ] - [ 0.0012152400000000, 0.0001504400000000, -0.0001306400000000 ] - [ 0.0000990400000000, 0.0001588200000000, 0.0000000000000000 ] - [ 0.0003753900000000, -0.0008610600000000, -0.0003995500000000 ] - [ 0.0003753900000000, -0.0008610600000000, 0.0003995500000000 ] - [ 0.0002358800000000, -0.0001439500000000, 0.0000000000000000 ] - [ -0.0061137100000000, -0.0009809500000000, 0.0046173300000000 ] - [ -0.0061137100000000, -0.0009809500000000, -0.0046173300000000 ] - [ -0.0001904400000000, -0.0001039400000000, 0.0000000000000000 ] - [ -0.0039192400000000, 0.0000625700000000, -0.0005940800000000 ] - [ -0.0039192400000000, 0.0000625700000000, 0.0005940800000000 ] - [ -0.0001566000000000, -0.0000280900000000, 0.0000000000000000 ] - [ -0.0000523900000000, 0.0003726800000000, -0.0001632400000000 ] - [ -0.0000523900000000, 0.0003726800000000, 0.0001632400000000 ] - [ -0.0000925800000000, -0.0000176200000000, 0.0000000000000000 ] - [ 0.0007287800000000, 0.0001349800000000, -0.0000522100000000 ] - [ 0.0007287800000000, 0.0001349800000000, 0.0000522100000000 ] - [ 0.0002233100000000, 0.0000470900000000, 0.0000000000000000 ] - [ -0.0035389900000000, 0.0017564400000000, -0.0020318400000000 ] - [ -0.0035389900000000, 0.0017564400000000, 0.0020318400000000 ] - [ -0.0001197300000000, -0.0000018900000000, 0.0000000000000000 ] - [ 0.0000534400000000, 0.0015101900000000, 0.0000000000000000 ] - [ -0.0000234900000000, 0.0003696300000000, -0.0000428700000000 ] - [ -0.0000234900000000, 0.0003696300000000, 0.0000428700000000 ] - [ 0.0572346000000000, -0.0011597000000000, 0.0000000000000000 ] - [ 0.0020507200000000, -0.0001431700000000, 0.0001474600000000 ] - [ 0.0020507200000000, -0.0001431700000000, -0.0001474600000000 ] - [ 0.0007082900000000, 0.0019757200000000, 0.0013051200000000 ] - [ 0.0007082900000000, 0.0019757200000000, -0.0013051200000000 ] - [ 0.0000527600000000, 0.0003368200000000, 0.0000000000000000 ] - [ -0.0017453200000000, -0.0041945400000000, 0.0031685700000000 ] - [ -0.0017453200000000, -0.0041945400000000, -0.0031685700000000 ] - [ 0.0001070400000000, -0.0003193200000000, 0.0000000000000000 ] - [ -0.0041204500000000, -0.0032947400000000, -0.0033549100000000 ] - [ -0.0041204500000000, -0.0032947400000000, 0.0033549100000000 ] - [ -0.0001077600000000, -0.0001766100000000, 0.0000000000000000 ] - [ -0.0052750700000000, 0.0022921200000000, 0.0042551300000000 ] - [ -0.0052750700000000, 0.0022921200000000, -0.0042551300000000 ] - [ -0.0002097800000000, 0.0002043300000000, 0.0000000000000000 ] - [ 0.0003031200000000, 0.0022088500000000, 0.0000000000000000 ] - [ 0.0002781400000000, 0.0010829100000000, 0.0004822700000000 ] - [ 0.0002781400000000, 0.0010829100000000, -0.0004822700000000 ] - [ -0.0060595500000000, 0.0014625800000000, 0.0000000000000000 ] - [ -0.0011758700000000, -0.0002413700000000, 0.0004373500000000 ] - [ -0.0011758700000000, -0.0002413700000000, -0.0004373500000000 ]- atom: 43 displacement: [ -0.0050000000013047, 0.0086602540370911, 0.0000000000000000 ] forces: - [ 0.0013059300000000, 0.0019295000000000, 0.0000000000000000 ] - [ 0.0001852600000000, 0.0004042300000000, 0.0001878800000000 ] - [ 0.0001852600000000, 0.0004042300000000, -0.0001878800000000 ] - [ 0.0008232600000000, -0.0002987800000000, 0.0000000000000000 ] - [ 0.0002945600000000, -0.0002687800000000, 0.0001834700000000 ] - [ 0.0002945600000000, -0.0002687800000000, -0.0001834700000000 ] - [ -0.0032847500000000, 0.0044529900000000, 0.0000000000000000 ] - [ -0.0000595900000000, -0.0000678400000000, 0.0005039600000000 ] - [ -0.0000595900000000, -0.0000678400000000, -0.0005039600000000 ] - [ 0.0007792800000000, -0.0015160100000000, 0.0000000000000000 ] - [ 0.0004600900000000, -0.0005880500000000, 0.0000000400000000 ] - [ 0.0004600900000000, -0.0005880500000000, -0.0000000400000000 ] - [ -0.0009993200000000, 0.0044768900000000, 0.0000000000000000 ] - [ -0.0004354400000000, 0.0001230100000000, -0.0002146100000000 ] - [ -0.0004354400000000, 0.0001230100000000, 0.0002146100000000 ] - [ -0.0038045800000000, 0.0023345500000000, 0.0000000000000000 ] - [ -0.0001194200000000, 0.0005344800000000, -0.0000720100000000 ] - [ -0.0001194200000000, 0.0005344800000000, 0.0000720100000000 ] - [ 0.0006768800000000, 0.0005503700000000, 0.0000431200000000 ] - [ 0.0006768800000000, 0.0005503700000000, -0.0000431200000000 ] - [ 0.0000054900000000, 0.0002906100000000, 0.0000000000000000 ] - [ 0.0007719500000000, -0.0009712800000000, -0.0004157600000000 ] - [ 0.0007719500000000, -0.0009712800000000, 0.0004157600000000 ] - [ 0.0002671400000000, -0.0001793100000000, 0.0000000000000000 ] - [ -0.0026917700000000, 0.0024309600000000, 0.0015466600000000 ] - [ -0.0026917700000000, 0.0024309600000000, -0.0015466600000000 ] - [ -0.0000322100000000, -0.0000688700000000, 0.0000000000000000 ] - [ -0.0015556300000000, 0.0041824100000000, 0.0019202100000000 ] - [ -0.0015556300000000, 0.0041824100000000, -0.0019202100000000 ] - [ -0.0001315200000000, 0.0000894900000000, 0.0000000000000000 ] - [ -0.0003490200000000, -0.0006755500000000, 0.0000933700000000 ] - [ -0.0003490200000000, -0.0006755500000000, -0.0000933700000000 ] - [ -0.0001751100000000, -0.0001496800000000, 0.0000000000000000 ] - [ 0.0004066600000000, -0.0003856800000000, -0.0001408600000000 ] - [ 0.0004066600000000, -0.0003856800000000, 0.0001408600000000 ] - [ 0.0002332800000000, -0.0001015200000000, 0.0000000000000000 ] - [ -0.0034372700000000, 0.0045385300000000, -0.0032588900000000 ] - [ -0.0034372700000000, 0.0045385300000000, 0.0032588900000000 ] - [ -0.0000520400000000, 0.0000633500000000, 0.0000000000000000 ] - [ -0.0013432700000000, -0.0015403500000000, 0.0000000000000000 ] - [ -0.0002409500000000, -0.0002925800000000, 0.0001956100000000 ] - [ -0.0002409500000000, -0.0002925800000000, -0.0001956100000000 ] - [ 0.0295901500000000, -0.0449679300000000, 0.0000000000000000 ] - [ 0.0012382000000000, -0.0017740900000000, 0.0000081200000000 ] - [ 0.0012382000000000, -0.0017740900000000, -0.0000081200000000 ] - [ -0.0011026800000000, 0.0053986100000000, 0.0034108100000000 ] - [ -0.0011026800000000, 0.0053986100000000, -0.0034108100000000 ] - [ -0.0001337500000000, 0.0004193200000000, 0.0000000000000000 ] - [ 0.0027130100000000, 0.0007579100000000, -0.0008093400000000 ] - [ 0.0027130100000000, 0.0007579100000000, 0.0008093400000000 ] - [ 0.0002653400000000, 0.0000169300000000, 0.0000000000000000 ] - [ 0.0007519500000000, -0.0010504600000000, 0.0002005000000000 ] - [ 0.0007519500000000, -0.0010504600000000, -0.0002005000000000 ] - [ -0.0000022800000000, -0.0002316500000000, 0.0000000000000000 ] - [ -0.0047166000000000, 0.0002660900000000, 0.0034261200000000 ] - [ -0.0047166000000000, 0.0002660900000000, -0.0034261200000000 ] - [ -0.0002060000000000, -0.0000485300000000, 0.0000000000000000 ] - [ -0.0013797900000000, 0.0063187400000000, 0.0000000000000000 ] - [ 0.0002303100000000, 0.0015953800000000, 0.0007348500000000 ] - [ 0.0002303100000000, 0.0015953800000000, -0.0007348500000000 ] - [ -0.0047721600000000, 0.0002593500000000, 0.0000000000000000 ] - [ -0.0014970300000000, -0.0004822100000000, 0.0007964900000000 ] - [ -0.0014970300000000, -0.0004822100000000, -0.0007964900000000 ]- atom: 43 displacement: [ 0.0050000000013047, -0.0086602540370911, 0.0000000000000000 ] forces: - [ -0.0012385500000000, -0.0016519500000000, 0.0000000000000000 ] - [ -0.0001184400000000, -0.0001188900000000, -0.0001777200000000 ] - [ -0.0001184400000000, -0.0001188900000000, 0.0001777200000000 ] - [ -0.0006079300000000, 0.0000971700000000, 0.0000000000000000 ] - [ -0.0000815300000000, 0.0000708600000000, -0.0001747400000000 ] - [ -0.0000815300000000, 0.0000708600000000, 0.0001747400000000 ] - [ 0.0033379300000000, -0.0048914600000000, 0.0000000000000000 ] - [ -0.0002192200000000, -0.0000192200000000, -0.0004972400000000 ] - [ -0.0002192200000000, -0.0000192200000000, 0.0004972400000000 ] - [ -0.0008558300000000, 0.0015479800000000, 0.0000000000000000 ] - [ -0.0005420200000000, 0.0006287900000000, 0.0000044700000000 ] - [ -0.0005420200000000, 0.0006287900000000, -0.0000044700000000 ] - [ 0.0011379900000000, -0.0042461200000000, 0.0000000000000000 ] - [ 0.0005058700000000, -0.0000719500000000, 0.0002198200000000 ] - [ 0.0005058700000000, -0.0000719500000000, -0.0002198200000000 ] - [ 0.0037796900000000, -0.0024276700000000, 0.0000000000000000 ] - [ 0.0001241900000000, -0.0006187300000000, 0.0000776700000000 ] - [ 0.0001241900000000, -0.0006187300000000, -0.0000776700000000 ] - [ -0.0008376600000000, -0.0002911000000000, -0.0000379500000000 ] - [ -0.0008376600000000, -0.0002911000000000, 0.0000379500000000 ] - [ -0.0001659900000000, -0.0000333700000000, 0.0000000000000000 ] - [ -0.0004692200000000, 0.0009779300000000, 0.0004189400000000 ] - [ -0.0004692200000000, 0.0009779300000000, -0.0004189400000000 ] - [ 0.0000359200000000, 0.0001899900000000, 0.0000000000000000 ] - [ 0.0025383800000000, -0.0026834500000000, -0.0015277000000000 ] - [ 0.0025383800000000, -0.0026834500000000, 0.0015277000000000 ] - [ -0.0001092000000000, -0.0001986600000000, 0.0000000000000000 ] - [ 0.0014225400000000, -0.0040568800000000, -0.0019794000000000 ] - [ 0.0014225400000000, -0.0040568800000000, 0.0019794000000000 ] - [ 0.0000200700000000, 0.0000788900000000, 0.0000000000000000 ] - [ 0.0002606800000000, 0.0004913200000000, -0.0000845100000000 ] - [ 0.0002606800000000, 0.0004913200000000, 0.0000845100000000 ] - [ 0.0000836800000000, -0.0000315100000000, 0.0000000000000000 ] - [ -0.0002020400000000, 0.0004027300000000, 0.0001506300000000 ] - [ -0.0002020400000000, 0.0004027300000000, -0.0001506300000000 ] - [ -0.0000301200000000, 0.0001127700000000, 0.0000000000000000 ] - [ 0.0032923000000000, -0.0043655800000000, 0.0030072700000000 ] - [ 0.0032923000000000, -0.0043655800000000, -0.0030072700000000 ] - [ 0.0000505600000000, -0.0000617500000000, 0.0000000000000000 ] - [ 0.0013597700000000, 0.0015575200000000, 0.0000000000000000 ] - [ 0.0002404400000000, 0.0002899800000000, -0.0002565000000000 ] - [ 0.0002404400000000, 0.0002899800000000, 0.0002565000000000 ] - [ -0.0293360200000000, 0.0448734200000000, 0.0000000000000000 ] - [ -0.0008731400000000, 0.0017626900000000, -0.0000195100000000 ] - [ -0.0008731400000000, 0.0017626900000000, 0.0000195100000000 ] - [ 0.0011272200000000, -0.0053195500000000, -0.0034486900000000 ] - [ 0.0011272200000000, -0.0053195500000000, 0.0034486900000000 ] - [ 0.0001426000000000, -0.0002956200000000, 0.0000000000000000 ] - [ -0.0026134400000000, -0.0008409800000000, 0.0008126800000000 ] - [ -0.0026134400000000, -0.0008409800000000, -0.0008126800000000 ] - [ -0.0001651200000000, -0.0000876100000000, 0.0000000000000000 ] - [ -0.0008547600000000, 0.0010072900000000, -0.0001917300000000 ] - [ -0.0008547600000000, 0.0010072900000000, 0.0001917300000000 ] - [ -0.0001084200000000, 0.0001801800000000, 0.0000000000000000 ] - [ 0.0047527500000000, -0.0002686900000000, -0.0034476000000000 ] - [ 0.0047527500000000, -0.0002686900000000, 0.0034476000000000 ] - [ 0.0002065700000000, 0.0000496900000000, 0.0000000000000000 ] - [ 0.0012025500000000, -0.0059333200000000, 0.0000000000000000 ] - [ -0.0004065500000000, -0.0012781900000000, -0.0007277300000000 ] - [ -0.0004065500000000, -0.0012781900000000, 0.0007277300000000 ] - [ 0.0045472600000000, -0.0005719600000000, 0.0000000000000000 ] - [ 0.0013099500000000, 0.0001733400000000, -0.0007869800000000 ] - [ 0.0013099500000000, 0.0001733400000000, 0.0007869800000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000310900000000, 0.0001434600000000, 0.0022596500000000 ] - [ -0.0003834000000000, 0.0000140600000000, -0.0007826600000000 ] - [ 0.0004497200000000, 0.0002713000000000, -0.0007948400000000 ] - [ 0.0001080100000000, -0.0001002900000000, 0.0009920900000000 ] - [ 0.0000758300000000, -0.0000748500000000, -0.0005387600000000 ] - [ 0.0001384600000000, -0.0001234900000000, -0.0005480700000000 ] - [ -0.0001448400000000, -0.0000400600000000, 0.0049316000000000 ] - [ -0.0005673700000000, 0.0003017900000000, -0.0010185100000000 ] - [ 0.0002861000000000, -0.0003863400000000, -0.0010250600000000 ] - [ -0.0000374600000000, 0.0000164200000000, 0.0014618700000000 ] - [ 0.0001942100000000, -0.0001666800000000, -0.0007659300000000 ] - [ -0.0002746200000000, 0.0002067700000000, -0.0007734300000000 ] - [ 0.0000358400000000, 0.0000200000000000, 0.0040074800000000 ] - [ -0.0002422700000000, -0.0004723600000000, -0.0008062900000000 ] - [ 0.0003134800000000, 0.0005206500000000, -0.0008114100000000 ] - [ 0.0000139000000000, -0.0000414700000000, 0.0040200000000000 ] - [ 0.0005736700000000, 0.0001500700000000, -0.0008411900000000 ] - [ -0.0005652000000000, -0.0002364200000000, -0.0008451500000000 ] - [ -0.0001953400000000, 0.0002591400000000, 0.0003778500000000 ] - [ 0.0000359300000000, -0.0000012500000000, 0.0003734100000000 ] - [ -0.0000800500000000, 0.0001281100000000, -0.0006590500000000 ] - [ 0.0003006300000000, 0.0002228300000000, 0.0004138500000000 ] - [ 0.0000016200000000, -0.0002151000000000, 0.0004101300000000 ] - [ 0.0001513300000000, 0.0000057200000000, -0.0006895000000000 ] - [ -0.0038954400000000, -0.0009545500000000, 0.0090939500000000 ] - [ 0.0040219700000000, 0.0007530600000000, 0.0094551500000000 ] - [ -0.0000743100000000, -0.0001348800000000, -0.0012565800000000 ] - [ 0.0003508300000000, 0.0015623500000000, 0.0058259900000000 ] - [ -0.0005262800000000, -0.0015847400000000, 0.0060867300000000 ] - [ -0.0000547600000000, 0.0000867600000000, -0.0012206600000000 ] - [ -0.0000757800000000, -0.0000107100000000, 0.0003621300000000 ] - [ -0.0000121100000000, -0.0001719400000000, 0.0003551700000000 ] - [ -0.0000454700000000, -0.0000906700000000, -0.0006369200000000 ] - [ -0.0001106800000000, -0.0001015700000000, 0.0003130300000000 ] - [ 0.0003137900000000, 0.0001170500000000, 0.0003042600000000 ] - [ 0.0001012900000000, 0.0000058800000000, -0.0006564900000000 ] - [ 0.0018145000000000, -0.0022222900000000, 0.0043408100000000 ] - [ -0.0019096600000000, 0.0023405400000000, 0.0045140900000000 ] - [ 0.0000006900000000, -0.0000011000000000, -0.0014556000000000 ] - [ 0.0000024200000000, 0.0000035900000000, 0.0018339900000000 ] - [ 0.0002345100000000, 0.0004415900000000, -0.0009031800000000 ] - [ -0.0002353800000000, -0.0004430400000000, -0.0008431700000000 ] - [ 0.0000287900000000, 0.0000248600000000, -0.0715267900000000 ] - [ 0.0003401000000000, 0.0000703800000000, 0.0095723700000000 ] - [ 0.0000302100000000, -0.0000798800000000, 0.0094461300000000 ] - [ -0.0005071600000000, 0.0024073800000000, -0.0001764700000000 ] - [ 0.0005163300000000, -0.0022908100000000, -0.0001757900000000 ] - [ 0.0000053000000000, 0.0000598500000000, 0.0016791200000000 ] - [ -0.0028401100000000, -0.0033289400000000, 0.0004526000000000 ] - [ 0.0029582700000000, 0.0032637800000000, 0.0004550500000000 ] - [ 0.0000511400000000, -0.0000348100000000, 0.0017076600000000 ] - [ 0.0035255600000000, 0.0021325300000000, 0.0003796100000000 ] - [ -0.0036551500000000, -0.0022001200000000, 0.0003784700000000 ] - [ -0.0000569700000000, -0.0000264100000000, 0.0015444400000000 ] - [ -0.0036136100000000, 0.0012334500000000, 0.0003493700000000 ] - [ 0.0036320400000000, -0.0012327400000000, 0.0003529500000000 ] - [ 0.0000019200000000, 0.0000004800000000, 0.0014923600000000 ] - [ -0.0000841500000000, 0.0001575700000000, -0.0028741300000000 ] - [ 0.0002689900000000, 0.0008633700000000, 0.0014914800000000 ] - [ -0.0004462200000000, -0.0005492600000000, 0.0014868600000000 ] - [ -0.0000900700000000, -0.0001598600000000, -0.0028741600000000 ] - [ -0.0008223300000000, -0.0002856300000000, 0.0014921100000000 ] - [ 0.0006377000000000, -0.0000225200000000, 0.0014859700000000 ]- atom: 46 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000339200000000, -0.0005842800000000, -0.0000553300000000 ] - [ 0.0000755800000000, -0.0000655400000000, 0.0000000000000000 ] - [ 0.0000339200000000, -0.0005842800000000, 0.0000553300000000 ] - [ -0.0007710400000000, -0.0002467300000000, -0.0003893900000000 ] - [ -0.0001519800000000, -0.0000639900000000, 0.0000000000000000 ] - [ -0.0007710400000000, -0.0002467300000000, 0.0003893900000000 ] - [ 0.0027496900000000, -0.0007044300000000, -0.0011063700000000 ] - [ -0.0000684200000000, -0.0001109900000000, 0.0000000000000000 ] - [ 0.0027496900000000, -0.0007044300000000, 0.0011063700000000 ] - [ 0.0048166600000000, -0.0012571900000000, 0.0029591700000000 ] - [ 0.0000342700000000, 0.0000583400000000, 0.0000000000000000 ] - [ 0.0048166600000000, -0.0012571900000000, -0.0029591700000000 ] - [ -0.0007594600000000, -0.0000839400000000, -0.0000276700000000 ] - [ -0.0001889100000000, -0.0000282000000000, 0.0000000000000000 ] - [ -0.0007594600000000, -0.0000839400000000, 0.0000276700000000 ] - [ -0.0002238900000000, 0.0007603700000000, 0.0000892200000000 ] - [ 0.0000770300000000, 0.0001727200000000, 0.0000000000000000 ] - [ -0.0002238900000000, 0.0007603700000000, -0.0000892200000000 ] - [ -0.0008057400000000, -0.0001488200000000, 0.0000000000000000 ] - [ -0.0003224200000000, 0.0001235800000000, -0.0000725700000000 ] - [ -0.0003224200000000, 0.0001235800000000, 0.0000725700000000 ] - [ 0.0173012300000000, 0.0018132700000000, 0.0000000000000000 ] - [ 0.0001090300000000, 0.0000026700000000, -0.0004628500000000 ] - [ 0.0001090300000000, 0.0000026700000000, 0.0004628500000000 ] - [ 0.0004578000000000, -0.0005973200000000, 0.0000000000000000 ] - [ 0.0000204000000000, -0.0004741100000000, -0.0001303800000000 ] - [ 0.0000204000000000, -0.0004741100000000, 0.0001303800000000 ] - [ 0.0050331900000000, -0.0023122400000000, 0.0000000000000000 ] - [ 0.0004351200000000, 0.0004159300000000, 0.0002315600000000 ] - [ 0.0004351200000000, 0.0004159300000000, -0.0002315600000000 ] - [ -0.0020063000000000, -0.0000527600000000, 0.0000000000000000 ] - [ -0.0009371800000000, -0.0002058500000000, 0.0000416200000000 ] - [ -0.0009371800000000, -0.0002058500000000, -0.0000416200000000 ] - [ 0.0048569200000000, 0.0023250200000000, 0.0000000000000000 ] - [ 0.0006716400000000, -0.0002060700000000, 0.0001310500000000 ] - [ 0.0006716400000000, -0.0002060700000000, -0.0001310500000000 ] - [ -0.0010444800000000, 0.0022668700000000, 0.0000000000000000 ] - [ -0.0000903300000000, 0.0003306300000000, -0.0001959200000000 ] - [ -0.0000903300000000, 0.0003306300000000, 0.0001959200000000 ] - [ 0.0066626900000000, 0.0004869600000000, -0.0040781400000000 ] - [ 0.0001446700000000, 0.0000068800000000, 0.0000000000000000 ] - [ 0.0066626900000000, 0.0004869600000000, 0.0040781400000000 ] - [ -0.0005191000000000, -0.0016980800000000, -0.0005083800000000 ] - [ 0.0001315800000000, -0.0001863900000000, 0.0000000000000000 ] - [ -0.0005191000000000, -0.0016980800000000, 0.0005083800000000 ] - [ -0.0713135300000000, -0.0019871300000000, 0.0000000000000000 ] - [ -0.0024610500000000, -0.0001567300000000, -0.0002042900000000 ] - [ -0.0024610500000000, -0.0001567300000000, 0.0002042900000000 ] - [ 0.0037470900000000, 0.0040449800000000, 0.0000000000000000 ] - [ 0.0006945700000000, 0.0014120300000000, -0.0009000800000000 ] - [ 0.0006945700000000, 0.0014120300000000, 0.0009000800000000 ] - [ 0.0051818800000000, -0.0032110700000000, 0.0000000000000000 ] - [ 0.0009792200000000, -0.0012472600000000, -0.0008482700000000 ] - [ 0.0009792200000000, -0.0012472600000000, 0.0008482700000000 ] - [ 0.0052732900000000, 0.0072420700000000, 0.0000000000000000 ] - [ 0.0004604700000000, 0.0003703500000000, 0.0004371300000000 ] - [ 0.0004604700000000, 0.0003703500000000, -0.0004371300000000 ] - [ 0.0064759600000000, -0.0012808500000000, 0.0043281100000000 ] - [ 0.0002806600000000, 0.0001174400000000, 0.0000000000000000 ] - [ 0.0064759600000000, -0.0012808500000000, -0.0043281100000000 ] - [ -0.0013859800000000, -0.0003199000000000, 0.0000803100000000 ] - [ -0.0002936800000000, -0.0001573600000000, 0.0000000000000000 ] - [ -0.0013859800000000, -0.0003199000000000, -0.0000803100000000 ]- atom: 46 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000296000000000, 0.0008725600000000, 0.0000741300000000 ] - [ -0.0000107700000000, 0.0003485700000000, 0.0000000000000000 ] - [ 0.0000296000000000, 0.0008725600000000, -0.0000741300000000 ] - [ 0.0009893600000000, 0.0000458800000000, 0.0004090400000000 ] - [ 0.0003647000000000, -0.0001337800000000, 0.0000000000000000 ] - [ 0.0009893600000000, 0.0000458800000000, -0.0004090400000000 ] - [ -0.0029996000000000, 0.0006377000000000, 0.0011419400000000 ] - [ -0.0002084800000000, 0.0000266700000000, 0.0000000000000000 ] - [ -0.0029996000000000, 0.0006377000000000, -0.0011419400000000 ] - [ -0.0048819500000000, 0.0012654200000000, -0.0028924600000000 ] - [ -0.0001161100000000, -0.0000189100000000, 0.0000000000000000 ] - [ -0.0048819500000000, 0.0012654200000000, 0.0028924600000000 ] - [ 0.0008326300000000, 0.0001348800000000, 0.0000398200000000 ] - [ 0.0002655100000000, 0.0000793000000000, 0.0000000000000000 ] - [ 0.0008326300000000, 0.0001348800000000, -0.0000398200000000 ] - [ 0.0002302500000000, -0.0008498400000000, -0.0000782200000000 ] - [ -0.0000703600000000, -0.0002642200000000, 0.0000000000000000 ] - [ 0.0002302500000000, -0.0008498400000000, 0.0000782200000000 ] - [ 0.0006472100000000, 0.0003991800000000, 0.0000000000000000 ] - [ 0.0001619500000000, 0.0001321200000000, 0.0000612100000000 ] - [ 0.0001619500000000, 0.0001321200000000, -0.0000612100000000 ] - [ -0.0161377300000000, -0.0016877200000000, 0.0000000000000000 ] - [ 0.0001944900000000, 0.0000083600000000, 0.0004500900000000 ] - [ 0.0001944900000000, 0.0000083600000000, -0.0004500900000000 ] - [ -0.0006019300000000, 0.0003368000000000, 0.0000000000000000 ] - [ -0.0001629700000000, 0.0002076700000000, 0.0001187500000000 ] - [ -0.0001629700000000, 0.0002076700000000, -0.0001187500000000 ] - [ -0.0052350900000000, 0.0026113600000000, 0.0000000000000000 ] - [ -0.0005489200000000, -0.0002491700000000, -0.0002512100000000 ] - [ -0.0005489200000000, -0.0002491700000000, 0.0002512100000000 ] - [ 0.0019386500000000, -0.0001369800000000, 0.0000000000000000 ] - [ 0.0008441400000000, 0.0000239000000000, -0.0000604000000000 ] - [ 0.0008441400000000, 0.0000239000000000, 0.0000604000000000 ] - [ -0.0046835600000000, -0.0023715200000000, 0.0000000000000000 ] - [ -0.0004740000000000, 0.0002197400000000, -0.0001487400000000 ] - [ -0.0004740000000000, 0.0002197400000000, 0.0001487400000000 ] - [ 0.0010365600000000, -0.0022394000000000, 0.0000000000000000 ] - [ 0.0000923500000000, -0.0003332500000000, 0.0003182500000000 ] - [ 0.0000923500000000, -0.0003332500000000, -0.0003182500000000 ] - [ -0.0069120000000000, -0.0005104000000000, 0.0041807400000000 ] - [ -0.0001458000000000, -0.0000067100000000, 0.0000000000000000 ] - [ -0.0069120000000000, -0.0005104000000000, -0.0041807400000000 ] - [ 0.0008876000000000, 0.0016878700000000, 0.0005164900000000 ] - [ 0.0002277100000000, 0.0001867800000000, 0.0000000000000000 ] - [ 0.0008876000000000, 0.0016878700000000, -0.0005164900000000 ] - [ 0.0709067200000000, 0.0019265100000000, 0.0000000000000000 ] - [ 0.0024866500000000, 0.0002780500000000, 0.0001838500000000 ] - [ 0.0024866500000000, 0.0002780500000000, -0.0001838500000000 ] - [ -0.0036776200000000, -0.0041686200000000, 0.0000000000000000 ] - [ -0.0006004800000000, -0.0014883200000000, 0.0009001400000000 ] - [ -0.0006004800000000, -0.0014883200000000, -0.0009001400000000 ] - [ -0.0053621300000000, 0.0032016200000000, 0.0000000000000000 ] - [ -0.0010983100000000, 0.0012012200000000, 0.0008480900000000 ] - [ -0.0010983100000000, 0.0012012200000000, -0.0008480900000000 ] - [ -0.0052318700000000, -0.0071880400000000, 0.0000000000000000 ] - [ -0.0004611800000000, -0.0003717300000000, -0.0004398600000000 ] - [ -0.0004611800000000, -0.0003717300000000, 0.0004398600000000 ] - [ -0.0065888600000000, 0.0015884900000000, -0.0042791800000000 ] - [ -0.0004598500000000, 0.0001921300000000, 0.0000000000000000 ] - [ -0.0065888600000000, 0.0015884900000000, 0.0042791800000000 ] - [ 0.0011986400000000, 0.0000289700000000, -0.0000801100000000 ] - [ 0.0001154900000000, -0.0001532700000000, 0.0000000000000000 ] - [ 0.0011986400000000, 0.0000289700000000, 0.0000801100000000 ]- atom: 46 displacement: [ -0.0050000000013047, 0.0086602540370911, 0.0000000000000000 ] forces: - [ -0.0005452600000000, -0.0003200400000000, 0.0002283400000000 ] - [ -0.0000896500000000, 0.0000511300000000, 0.0000000000000000 ] - [ -0.0005452600000000, -0.0003200400000000, -0.0002283400000000 ] - [ 0.0001947500000000, 0.0000487200000000, 0.0001071300000000 ] - [ 0.0001089600000000, -0.0000741200000000, 0.0000000000000000 ] - [ 0.0001947500000000, 0.0000487200000000, -0.0001071300000000 ] - [ -0.0024211200000000, 0.0014521700000000, -0.0014014200000000 ] - [ -0.0000877300000000, 0.0001297800000000, 0.0000000000000000 ] - [ -0.0024211200000000, 0.0014521700000000, 0.0014014200000000 ] - [ -0.0034996300000000, 0.0054381100000000, -0.0049473100000000 ] - [ -0.0000748200000000, 0.0000831900000000, 0.0000000000000000 ] - [ -0.0034996300000000, 0.0054381100000000, 0.0049473100000000 ] - [ 0.0005026500000000, -0.0002265300000000, 0.0002286200000000 ] - [ 0.0002195000000000, -0.0000270700000000, 0.0000000000000000 ] - [ 0.0005026500000000, -0.0002265300000000, -0.0002286200000000 ] - [ 0.0006194500000000, -0.0008785900000000, -0.0001869300000000 ] - [ 0.0000783500000000, -0.0002219100000000, 0.0000000000000000 ] - [ 0.0006194500000000, -0.0008785900000000, 0.0001869300000000 ] - [ -0.0002244400000000, -0.0009811600000000, 0.0000000000000000 ] - [ -0.0001881100000000, -0.0002004600000000, 0.0002831200000000 ] - [ -0.0001881100000000, -0.0002004600000000, -0.0002831200000000 ] - [ -0.0070928100000000, 0.0020061100000000, 0.0000000000000000 ] - [ 0.0000982800000000, 0.0004604400000000, 0.0001124200000000 ] - [ 0.0000982800000000, 0.0004604400000000, -0.0001124200000000 ] - [ -0.0006269700000000, -0.0022911800000000, 0.0000000000000000 ] - [ -0.0001681300000000, -0.0002263200000000, -0.0001621300000000 ] - [ -0.0001681300000000, -0.0002263200000000, 0.0001621300000000 ] - [ -0.0055120800000000, 0.0074904800000000, 0.0000000000000000 ] - [ 0.0000133300000000, 0.0000561100000000, -0.0004982700000000 ] - [ 0.0000133300000000, 0.0000561100000000, 0.0004982700000000 ] - [ 0.0007783000000000, 0.0003541200000000, 0.0000000000000000 ] - [ 0.0003406700000000, -0.0000363300000000, 0.0000287900000000 ] - [ 0.0003406700000000, -0.0000363300000000, -0.0000287900000000 ] - [ -0.0007437700000000, 0.0062535500000000, 0.0000000000000000 ] - [ -0.0004050500000000, 0.0001422700000000, 0.0002904500000000 ] - [ -0.0004050500000000, 0.0001422700000000, -0.0002904500000000 ] - [ 0.0025882100000000, -0.0030011400000000, 0.0000000000000000 ] - [ 0.0003668800000000, -0.0003854900000000, 0.0003753200000000 ] - [ 0.0003668800000000, -0.0003854900000000, -0.0003753200000000 ] - [ -0.0029718700000000, 0.0014380800000000, 0.0016226800000000 ] - [ -0.0001380700000000, 0.0000824600000000, 0.0000000000000000 ] - [ -0.0029718700000000, 0.0014380800000000, -0.0016226800000000 ] - [ -0.0011271600000000, 0.0052689600000000, 0.0023166300000000 ] - [ -0.0000349200000000, 0.0003129500000000, 0.0000000000000000 ] - [ -0.0011271600000000, 0.0052689600000000, -0.0023166300000000 ] - [ 0.0340334200000000, -0.0440852500000000, 0.0000000000000000 ] - [ 0.0010581700000000, -0.0015575600000000, 0.0003939700000000 ] - [ 0.0010581700000000, -0.0015575600000000, -0.0003939700000000 ] - [ 0.0008373400000000, -0.0006430000000000, 0.0000000000000000 ] - [ -0.0000998000000000, -0.0005741200000000, 0.0003868300000000 ] - [ -0.0000998000000000, -0.0005741200000000, -0.0003868300000000 ] - [ -0.0045703600000000, 0.0016795000000000, 0.0000000000000000 ] - [ -0.0005558800000000, 0.0004339700000000, 0.0003376400000000 ] - [ -0.0005558800000000, 0.0004339700000000, -0.0003376400000000 ] - [ 0.0054629600000000, 0.0021544300000000, 0.0000000000000000 ] - [ 0.0005700800000000, 0.0002665000000000, 0.0004236800000000 ] - [ 0.0005700800000000, 0.0002665000000000, -0.0004236800000000 ] - [ -0.0045332600000000, -0.0003370200000000, -0.0028834500000000 ] - [ -0.0002478700000000, -0.0000016800000000, 0.0000000000000000 ] - [ -0.0045332600000000, -0.0003370200000000, 0.0028834500000000 ] - [ 0.0003879200000000, 0.0051321600000000, -0.0036489000000000 ] - [ 0.0000626900000000, -0.0000612500000000, 0.0000000000000000 ] - [ 0.0003879200000000, 0.0051321600000000, 0.0036489000000000 ]- atom: 46 displacement: [ 0.0050000000013047, -0.0086602540370911, 0.0000000000000000 ] forces: - [ 0.0006069700000000, 0.0006083700000000, -0.0002096000000000 ] - [ 0.0001545000000000, 0.0002313300000000, 0.0000000000000000 ] - [ 0.0006069700000000, 0.0006083700000000, 0.0002096000000000 ] - [ 0.0000241100000000, -0.0002484200000000, -0.0000869100000000 ] - [ 0.0001033900000000, -0.0001228900000000, 0.0000000000000000 ] - [ 0.0000241100000000, -0.0002484200000000, 0.0000869100000000 ] - [ 0.0021310100000000, -0.0015052800000000, 0.0014351500000000 ] - [ -0.0001889800000000, -0.0002133600000000, 0.0000000000000000 ] - [ 0.0021310100000000, -0.0015052800000000, -0.0014351500000000 ] - [ 0.0034871900000000, -0.0054828200000000, 0.0051600100000000 ] - [ -0.0000064300000000, -0.0000449600000000, 0.0000000000000000 ] - [ 0.0034871900000000, -0.0054828200000000, -0.0051600100000000 ] - [ -0.0004331900000000, 0.0002703800000000, -0.0002198700000000 ] - [ -0.0001434300000000, 0.0000777400000000, 0.0000000000000000 ] - [ -0.0004331900000000, 0.0002703800000000, 0.0002198700000000 ] - [ -0.0006118300000000, 0.0007951300000000, 0.0001977800000000 ] - [ -0.0000716200000000, 0.0001313800000000, 0.0000000000000000 ] - [ -0.0006118300000000, 0.0007951300000000, -0.0001977800000000 ] - [ 0.0000739700000000, 0.0012324000000000, 0.0000000000000000 ] - [ 0.0000278200000000, 0.0004587200000000, -0.0002973800000000 ] - [ 0.0000278200000000, 0.0004587200000000, 0.0002973800000000 ] - [ 0.0074847800000000, -0.0019539400000000, 0.0000000000000000 ] - [ 0.0002059600000000, -0.0004480700000000, -0.0001241500000000 ] - [ 0.0002059600000000, -0.0004480700000000, 0.0001241500000000 ] - [ 0.0004649700000000, 0.0019981200000000, 0.0000000000000000 ] - [ 0.0000250600000000, -0.0000399400000000, 0.0001495700000000 ] - [ 0.0000250600000000, -0.0000399400000000, -0.0001495700000000 ] - [ 0.0050560900000000, -0.0068272100000000, 0.0000000000000000 ] - [ -0.0001249500000000, 0.0001147100000000, 0.0004765800000000 ] - [ -0.0001249500000000, 0.0001147100000000, -0.0004765800000000 ] - [ -0.0008582100000000, -0.0005442300000000, 0.0000000000000000 ] - [ -0.0004317700000000, -0.0001457900000000, -0.0000467000000000 ] - [ -0.0004317700000000, -0.0001457900000000, 0.0000467000000000 ] - [ 0.0008460100000000, -0.0064572700000000, 0.0000000000000000 ] - [ 0.0006047400000000, -0.0001311200000000, -0.0003089200000000 ] - [ 0.0006047400000000, -0.0001311200000000, 0.0003089200000000 ] - [ -0.0026305200000000, 0.0030464400000000, 0.0000000000000000 ] - [ -0.0003628400000000, 0.0003803300000000, -0.0002547900000000 ] - [ -0.0003628400000000, 0.0003803300000000, 0.0002547900000000 ] - [ 0.0029586800000000, -0.0014389900000000, -0.0017432600000000 ] - [ 0.0001369900000000, -0.0000820300000000, 0.0000000000000000 ] - [ 0.0029586800000000, -0.0014389900000000, 0.0017432600000000 ] - [ 0.0014762400000000, -0.0052329400000000, -0.0022622600000000 ] - [ 0.0003934800000000, -0.0003129400000000, 0.0000000000000000 ] - [ 0.0014762400000000, -0.0052329400000000, 0.0022622600000000 ] - [ -0.0336861800000000, 0.0439629000000000, 0.0000000000000000 ] - [ -0.0010387700000000, 0.0016753500000000, -0.0004203400000000 ] - [ -0.0010387700000000, 0.0016753500000000, 0.0004203400000000 ] - [ -0.0007127600000000, 0.0005763200000000, 0.0000000000000000 ] - [ 0.0001979900000000, 0.0005024400000000, -0.0003885900000000 ] - [ 0.0001979900000000, 0.0005024400000000, 0.0003885900000000 ] - [ 0.0044041700000000, -0.0017120000000000, 0.0000000000000000 ] - [ 0.0004409500000000, -0.0004852500000000, -0.0003420100000000 ] - [ 0.0004409500000000, -0.0004852500000000, 0.0003420100000000 ] - [ -0.0054447700000000, -0.0021873100000000, 0.0000000000000000 ] - [ -0.0005708500000000, -0.0002681200000000, -0.0004245700000000 ] - [ -0.0005708500000000, -0.0002681200000000, 0.0004245700000000 ] - [ 0.0043757900000000, 0.0006691400000000, 0.0029164400000000 ] - [ 0.0000689700000000, 0.0003121000000000, 0.0000000000000000 ] - [ 0.0043757900000000, 0.0006691400000000, -0.0029164400000000 ] - [ -0.0005901500000000, -0.0054790300000000, 0.0036955100000000 ] - [ -0.0002406900000000, -0.0002481500000000, 0.0000000000000000 ] - [ -0.0005901500000000, -0.0054790300000000, -0.0036955100000000 ]- atom: 46 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000121500000000, -0.0000073400000000, 0.0004622700000000 ] - [ 0.0000326300000000, 0.0001413000000000, -0.0007905500000000 ] - [ 0.0000763100000000, 0.0002961000000000, 0.0004413400000000 ] - [ -0.0000589400000000, -0.0002630600000000, 0.0004279400000000 ] - [ 0.0001057500000000, -0.0000986800000000, -0.0008096800000000 ] - [ 0.0002764900000000, 0.0000624300000000, 0.0004076000000000 ] - [ -0.0013946500000000, -0.0018575800000000, 0.0011463400000000 ] - [ -0.0001393000000000, -0.0000441500000000, -0.0011272900000000 ] - [ 0.0011481300000000, 0.0018278700000000, 0.0010158500000000 ] - [ 0.0027911800000000, -0.0037296400000000, 0.0104504800000000 ] - [ -0.0000437200000000, 0.0000231900000000, -0.0013371200000000 ] - [ -0.0026947800000000, 0.0035381400000000, 0.0100599300000000 ] - [ 0.0001250900000000, 0.0003765900000000, 0.0003142100000000 ] - [ 0.0000378400000000, 0.0000255600000000, -0.0006605300000000 ] - [ -0.0000517800000000, -0.0003269100000000, 0.0003012600000000 ] - [ 0.0000373600000000, -0.0001582100000000, 0.0003899400000000 ] - [ 0.0000035800000000, -0.0000455300000000, -0.0006759500000000 ] - [ -0.0000322300000000, 0.0000699400000000, 0.0003757200000000 ] - [ -0.0000778700000000, 0.0001280700000000, 0.0006244100000000 ] - [ -0.0002119100000000, 0.0001264800000000, -0.0003506000000000 ] - [ 0.0000509100000000, 0.0001305700000000, -0.0003389100000000 ] - [ 0.0001276300000000, 0.0000018000000000, 0.0042186000000000 ] - [ -0.0003721400000000, 0.0000378900000000, -0.0008194100000000 ] - [ 0.0006708700000000, -0.0000265100000000, -0.0008070700000000 ] - [ -0.0000720700000000, -0.0001314700000000, 0.0010894200000000 ] - [ 0.0000196900000000, -0.0004031700000000, -0.0004915900000000 ] - [ -0.0001623200000000, 0.0001356400000000, -0.0004807400000000 ] - [ -0.0000520100000000, 0.0000755200000000, 0.0038367000000000 ] - [ 0.0002190800000000, -0.0004659500000000, -0.0008525500000000 ] - [ -0.0003291100000000, 0.0006302900000000, -0.0008310100000000 ] - [ -0.0000382800000000, -0.0000924700000000, 0.0014542600000000 ] - [ 0.0001984900000000, 0.0000237500000000, -0.0007519400000000 ] - [ -0.0002903300000000, -0.0002047700000000, -0.0007366100000000 ] - [ 0.0001068800000000, 0.0000205000000000, 0.0042617500000000 ] - [ 0.0002466900000000, 0.0005643600000000, -0.0008678200000000 ] - [ -0.0000455900000000, -0.0005483400000000, -0.0008493800000000 ] - [ -0.0000019100000000, 0.0000032000000000, 0.0018720900000000 ] - [ -0.0002874000000000, 0.0003729800000000, -0.0007324400000000 ] - [ 0.0002885900000000, -0.0003748800000000, -0.0008571100000000 ] - [ -0.0045290600000000, -0.0005529400000000, 0.0055917500000000 ] - [ 0.0000019000000000, 0.0000004000000000, -0.0013642200000000 ] - [ 0.0043387000000000, 0.0005304800000000, 0.0055826600000000 ] - [ -0.0011215800000000, 0.0032137100000000, -0.0001725100000000 ] - [ 0.0001790000000000, 0.0000020100000000, 0.0016765700000000 ] - [ 0.0014821700000000, -0.0032028300000000, -0.0001771700000000 ] - [ -0.0000359000000000, 0.0002844400000000, -0.0615000200000000 ] - [ 0.0002080900000000, -0.0003015000000000, 0.0093209800000000 ] - [ -0.0001799700000000, 0.0004149800000000, 0.0092052100000000 ] - [ 0.0000543900000000, -0.0000407000000000, -0.0028840800000000 ] - [ -0.0002918500000000, -0.0008189200000000, 0.0014234800000000 ] - [ 0.0003878100000000, 0.0007472600000000, 0.0014275700000000 ] - [ -0.0000563900000000, -0.0000223600000000, -0.0028840700000000 ] - [ -0.0005706700000000, 0.0007184600000000, 0.0014233300000000 ] - [ 0.0004540800000000, -0.0007687700000000, 0.0014276500000000 ] - [ -0.0000073100000000, -0.0000080000000000, -0.0038013600000000 ] - [ 0.0008037600000000, 0.0004174800000000, 0.0014002700000000 ] - [ -0.0008041300000000, -0.0004182200000000, 0.0014041100000000 ] - [ 0.0039158400000000, -0.0012194300000000, 0.0004613200000000 ] - [ -0.0000870400000000, 0.0001537700000000, 0.0017051600000000 ] - [ -0.0040736300000000, 0.0015200200000000, 0.0004488900000000 ] - [ 0.0001089100000000, -0.0041376400000000, 0.0003854100000000 ] - [ -0.0000885800000000, -0.0001570600000000, 0.0015419900000000 ] - [ -0.0002832700000000, 0.0038118600000000, 0.0003752900000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0033530800000000, 0.0000221000000000, -0.0000583400000000 ] - [ 0.0001335100000000, 0.0001422700000000, 0.0000000000000000 ] - [ 0.0033530800000000, 0.0000221000000000, 0.0000583400000000 ] - [ 0.0026549200000000, 0.0003006300000000, -0.0011072300000000 ] - [ 0.0002867700000000, -0.0001037800000000, 0.0000000000000000 ] - [ 0.0026549200000000, 0.0003006300000000, 0.0011072300000000 ] - [ 0.0022642300000000, -0.0006232200000000, 0.0012646900000000 ] - [ 0.0000083100000000, 0.0000252200000000, 0.0000000000000000 ] - [ 0.0022642300000000, -0.0006232200000000, -0.0012646900000000 ] - [ 0.0000175400000000, -0.0008501500000000, 0.0001508100000000 ] - [ 0.0000684600000000, -0.0000973500000000, 0.0000000000000000 ] - [ 0.0000175400000000, -0.0008501500000000, -0.0001508100000000 ] - [ 0.0000519700000000, 0.0005446900000000, 0.0001725900000000 ] - [ -0.0000003400000000, 0.0001627800000000, 0.0000000000000000 ] - [ 0.0000519700000000, 0.0005446900000000, -0.0001725900000000 ] - [ -0.0011637200000000, -0.0002571100000000, -0.0003092100000000 ] - [ -0.0001815200000000, -0.0001608500000000, 0.0000000000000000 ] - [ -0.0011637200000000, -0.0002571100000000, 0.0003092100000000 ] - [ 0.0167633900000000, 0.0061278300000000, 0.0000000000000000 ] - [ 0.0000299200000000, -0.0000854600000000, -0.0005124500000000 ] - [ 0.0000299200000000, -0.0000854600000000, 0.0005124500000000 ] - [ 0.0032232000000000, 0.0005138600000000, 0.0000000000000000 ] - [ 0.0007544600000000, -0.0001095500000000, 0.0001176100000000 ] - [ 0.0007544600000000, -0.0001095500000000, -0.0001176100000000 ] - [ 0.0141082700000000, -0.0084334700000000, 0.0000000000000000 ] - [ 0.0001992100000000, 0.0001284500000000, 0.0003736400000000 ] - [ 0.0001992100000000, 0.0001284500000000, -0.0003736400000000 ] - [ -0.0038178200000000, -0.0003414800000000, 0.0000000000000000 ] - [ -0.0005537900000000, 0.0000482100000000, 0.0002903300000000 ] - [ -0.0005537900000000, 0.0000482100000000, -0.0002903300000000 ] - [ -0.0005042700000000, 0.0018050700000000, 0.0000000000000000 ] - [ -0.0000509900000000, 0.0002867000000000, -0.0001976800000000 ] - [ -0.0000509900000000, 0.0002867000000000, 0.0001976800000000 ] - [ -0.0000187900000000, -0.0021372000000000, 0.0000000000000000 ] - [ 0.0002078300000000, -0.0002478700000000, -0.0001183600000000 ] - [ 0.0002078300000000, -0.0002478700000000, 0.0001183600000000 ] - [ -0.0007281400000000, -0.0000976900000000, 0.0000000000000000 ] - [ -0.0002615600000000, 0.0000187900000000, 0.0000593300000000 ] - [ -0.0002615600000000, 0.0000187900000000, -0.0000593300000000 ] - [ -0.0005092600000000, -0.0000435700000000, -0.0000654500000000 ] - [ -0.0002381900000000, 0.0000070500000000, 0.0000000000000000 ] - [ -0.0005092600000000, -0.0000435700000000, 0.0000654500000000 ] - [ 0.0054541500000000, -0.0023922200000000, -0.0035940200000000 ] - [ 0.0003884600000000, -0.0001186100000000, 0.0000000000000000 ] - [ 0.0054541500000000, -0.0023922200000000, 0.0035940200000000 ] - [ 0.0052601400000000, 0.0093517200000000, 0.0000000000000000 ] - [ 0.0004675100000000, 0.0009879500000000, -0.0008067200000000 ] - [ 0.0004675100000000, 0.0009879500000000, 0.0008067200000000 ] - [ -0.0007948900000000, -0.0037421300000000, 0.0000000000000000 ] - [ -0.0000042900000000, -0.0001107500000000, 0.0000378900000000 ] - [ -0.0000042900000000, -0.0001107500000000, -0.0000378900000000 ] - [ 0.0134966000000000, -0.0025019900000000, 0.0000000000000000 ] - [ 0.0010106500000000, -0.0000458800000000, 0.0007620800000000 ] - [ 0.0010106500000000, -0.0000458800000000, -0.0007620800000000 ] - [ -0.0722550600000000, -0.0003585300000000, 0.0000000000000000 ] - [ -0.0022920400000000, -0.0000007400000000, -0.0000094900000000 ] - [ -0.0022920400000000, -0.0000007400000000, 0.0000094900000000 ] - [ -0.0015805200000000, -0.0014454000000000, 0.0007460300000000 ] - [ -0.0003053900000000, 0.0001128600000000, 0.0000000000000000 ] - [ -0.0015805200000000, -0.0014454000000000, -0.0007460300000000 ] - [ 0.0025188400000000, 0.0037292600000000, 0.0028893400000000 ] - [ -0.0000290200000000, 0.0001346600000000, 0.0000000000000000 ] - [ 0.0025188400000000, 0.0037292600000000, -0.0028893400000000 ]- atom: 55 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0032884000000000, 0.0002710100000000, 0.0000665000000000 ] - [ -0.0000685600000000, 0.0001394900000000, 0.0000000000000000 ] - [ -0.0032884000000000, 0.0002710100000000, -0.0000665000000000 ] - [ -0.0023519000000000, -0.0005264600000000, 0.0011986800000000 ] - [ -0.0000750900000000, -0.0000932200000000, 0.0000000000000000 ] - [ -0.0023519000000000, -0.0005264600000000, -0.0011986800000000 ] - [ -0.0026277800000000, 0.0005032300000000, -0.0011660500000000 ] - [ -0.0002850700000000, -0.0001092200000000, 0.0000000000000000 ] - [ -0.0026277800000000, 0.0005032300000000, 0.0011660500000000 ] - [ -0.0000994000000000, 0.0008880600000000, -0.0001397300000000 ] - [ -0.0001490400000000, 0.0001360000000000, 0.0000000000000000 ] - [ -0.0000994000000000, 0.0008880600000000, 0.0001397300000000 ] - [ 0.0000215200000000, -0.0004975400000000, -0.0001602800000000 ] - [ 0.0000747200000000, -0.0001126400000000, 0.0000000000000000 ] - [ 0.0000215200000000, -0.0004975400000000, 0.0001602800000000 ] - [ 0.0011705000000000, 0.0001656000000000, 0.0003142500000000 ] - [ 0.0001878100000000, 0.0000713800000000, 0.0000000000000000 ] - [ 0.0011705000000000, 0.0001656000000000, -0.0003142500000000 ] - [ -0.0162820800000000, -0.0055282600000000, 0.0000000000000000 ] - [ -0.0001903300000000, 0.0003421900000000, 0.0004978300000000 ] - [ -0.0001903300000000, 0.0003421900000000, -0.0004978300000000 ] - [ -0.0029196100000000, -0.0004521200000000, 0.0000000000000000 ] - [ -0.0004514500000000, 0.0001209200000000, -0.0001302300000000 ] - [ -0.0004514500000000, 0.0001209200000000, 0.0001302300000000 ] - [ -0.0147405100000000, 0.0085555400000000, 0.0000000000000000 ] - [ -0.0003429200000000, -0.0003962200000000, -0.0003888100000000 ] - [ -0.0003429200000000, -0.0003962200000000, 0.0003888100000000 ] - [ 0.0037459500000000, 0.0005081100000000, 0.0000000000000000 ] - [ 0.0004397500000000, 0.0001211800000000, -0.0003076800000000 ] - [ 0.0004397500000000, 0.0001211800000000, 0.0003076800000000 ] - [ 0.0004187100000000, -0.0019664500000000, 0.0000000000000000 ] - [ -0.0000382900000000, -0.0004683700000000, 0.0001810100000000 ] - [ -0.0000382900000000, -0.0004683700000000, -0.0001810100000000 ] - [ 0.0002225200000000, 0.0021523100000000, 0.0000000000000000 ] - [ -0.0000061000000000, 0.0002603400000000, 0.0001009300000000 ] - [ -0.0000061000000000, 0.0002603400000000, -0.0001009300000000 ] - [ 0.0007258400000000, 0.0000973500000000, 0.0000000000000000 ] - [ 0.0002611400000000, -0.0000207900000000, 0.0000594000000000 ] - [ 0.0002611400000000, -0.0000207900000000, -0.0000594000000000 ] - [ 0.0005095400000000, 0.0000492400000000, -0.0000654600000000 ] - [ 0.0002380500000000, -0.0000065300000000, 0.0000000000000000 ] - [ 0.0005095400000000, 0.0000492400000000, 0.0000654600000000 ] - [ -0.0051408200000000, 0.0024255100000000, 0.0036517300000000 ] - [ -0.0000303200000000, 0.0001159900000000, 0.0000000000000000 ] - [ -0.0051408200000000, 0.0024255100000000, -0.0036517300000000 ] - [ -0.0052447000000000, -0.0093088600000000, 0.0000000000000000 ] - [ -0.0004543700000000, -0.0008616500000000, 0.0008013200000000 ] - [ -0.0004543700000000, -0.0008616500000000, -0.0008013200000000 ] - [ 0.0008993000000000, 0.0036450200000000, 0.0000000000000000 ] - [ 0.0001035000000000, 0.0000375200000000, -0.0000425200000000 ] - [ 0.0001035000000000, 0.0000375200000000, 0.0000425200000000 ] - [ -0.0134678800000000, 0.0024259300000000, 0.0000000000000000 ] - [ -0.0011265000000000, -0.0000058300000000, -0.0007657700000000 ] - [ -0.0011265000000000, -0.0000058300000000, 0.0007657700000000 ] - [ 0.0719789600000000, -0.0003582300000000, 0.0000000000000000 ] - [ 0.0022917400000000, -0.0000008000000000, -0.0000094600000000 ] - [ 0.0022917400000000, -0.0000008000000000, 0.0000094600000000 ] - [ 0.0013959700000000, 0.0017685000000000, -0.0007408700000000 ] - [ 0.0001287700000000, 0.0001985700000000, 0.0000000000000000 ] - [ 0.0013959700000000, 0.0017685000000000, 0.0007408700000000 ] - [ -0.0026790200000000, -0.0040086200000000, -0.0028694000000000 ] - [ -0.0001505400000000, -0.0004441700000000, 0.0000000000000000 ] - [ -0.0026790200000000, -0.0040086200000000, 0.0028694000000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004334600000000, -0.0006875400000000, 0.0027587700000000 ] - [ 0.0000323600000000, 0.0001379400000000, -0.0011324400000000 ] - [ -0.0003628500000000, 0.0010884300000000, 0.0025874500000000 ] - [ -0.0008121500000000, -0.0000316200000000, 0.0027587700000000 ] - [ 0.0001032800000000, -0.0000969900000000, -0.0011324400000000 ] - [ 0.0011240300000000, -0.0002299800000000, 0.0025874500000000 ] - [ 0.0003786900000000, 0.0007191600000000, 0.0027587700000000 ] - [ -0.0001356400000000, -0.0000409500000000, -0.0011324400000000 ] - [ -0.0007611800000000, -0.0008584500000000, 0.0025874500000000 ] - [ 0.0000126800000000, 0.0003236100000000, 0.0003708800000000 ] - [ -0.0000400300000000, 0.0000198300000000, -0.0007068800000000 ] - [ -0.0000904500000000, -0.0002848000000000, 0.0003574500000000 ] - [ 0.0002739100000000, -0.0001727800000000, 0.0003708800000000 ] - [ 0.0000371900000000, 0.0000247500000000, -0.0007068800000000 ] - [ -0.0002014200000000, 0.0002207300000000, 0.0003574500000000 ] - [ -0.0002865900000000, -0.0001508300000000, 0.0003708800000000 ] - [ 0.0000028400000000, -0.0000445800000000, -0.0007068800000000 ] - [ 0.0002918600000000, 0.0000640700000000, 0.0003574500000000 ] - [ -0.0001047300000000, 0.0001147600000000, 0.0037697700000000 ] - [ -0.0005489000000000, -0.0001935800000000, -0.0007918700000000 ] - [ 0.0003838000000000, 0.0004485200000000, -0.0007759400000000 ] - [ 0.0001517500000000, 0.0000333100000000, 0.0037697700000000 ] - [ 0.0001068000000000, 0.0005721500000000, -0.0007918700000000 ] - [ 0.0001965300000000, -0.0005566400000000, -0.0007759400000000 ] - [ -0.0000470200000000, -0.0001480800000000, 0.0037697700000000 ] - [ 0.0004421000000000, -0.0003785700000000, -0.0007918700000000 ] - [ -0.0005803300000000, 0.0001081200000000, -0.0007759400000000 ] - [ -0.0000582200000000, 0.0000828700000000, 0.0011963200000000 ] - [ 0.0002473400000000, -0.0000181000000000, -0.0005201600000000 ] - [ -0.0003592800000000, 0.0001879500000000, -0.0005043800000000 ] - [ -0.0000426600000000, -0.0000918500000000, 0.0011963200000000 ] - [ -0.0001080000000000, 0.0002232500000000, -0.0005201600000000 ] - [ 0.0000168700000000, -0.0004051200000000, -0.0005043800000000 ] - [ 0.0001008800000000, 0.0000089800000000, 0.0011963200000000 ] - [ -0.0001393400000000, -0.0002051600000000, -0.0005201600000000 ] - [ 0.0003424100000000, 0.0002171700000000, -0.0005043800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010866900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004738900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005947500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003585200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008351500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004823700000000 ] - [ -0.0041174500000000, 0.0014923000000000, 0.0003550300000000 ] - [ 0.0001771000000000, -0.0000005700000000, 0.0014920300000000 ] - [ 0.0044508000000000, -0.0014976800000000, 0.0003474500000000 ] - [ 0.0000131900000000, 0.0000694100000000, -0.0038014500000000 ] - [ -0.0004334700000000, -0.0006803000000000, 0.0013975500000000 ] - [ 0.0004432900000000, 0.0008055600000000, 0.0014068200000000 ] - [ 0.0000535200000000, -0.0000461300000000, -0.0038014500000000 ] - [ -0.0003724200000000, 0.0007155500000000, 0.0013975500000000 ] - [ 0.0004759900000000, -0.0007866800000000, 0.0014068200000000 ] - [ -0.0000667100000000, -0.0000232900000000, -0.0038014500000000 ] - [ 0.0008058900000000, -0.0000352400000000, 0.0013975500000000 ] - [ -0.0009192800000000, -0.0000188800000000, 0.0014068200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0412551800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0089647500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088474100000000 ] - [ 0.0007663500000000, -0.0043119700000000, 0.0003550300000000 ] - [ -0.0000880500000000, 0.0001536600000000, 0.0014920300000000 ] - [ -0.0009283700000000, 0.0046033500000000, 0.0003474500000000 ] - [ 0.0033511000000000, 0.0028196600000000, 0.0003550300000000 ] - [ -0.0000890500000000, -0.0001530900000000, 0.0014920300000000 ] - [ -0.0035224300000000, -0.0031056700000000, 0.0003474500000000 ]