# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2ced16f-8df1-428a-b5f2-01c6410fa3b0/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 La3ScBeS7 / P6_3 (173) / materials id 866696](https://mdr.nims.go.jp/datasets/79d147d6-1f47-45e0-be4c-1f0d0ef784c7) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.087193750000001, -0.000000040000000, 0.000000000000000 ] # a - [ -5.043596830000000, 8.735766060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.994051470000000 ] # c points: - symbol: La # 1 coordinates: [ 0.749043570000000, 0.141610590000000, 0.244612550000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.250956430000000, 0.858389410000000, 0.744612550000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.858389410000000, 0.607433000000000, 0.244612550000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.392567000000000, 0.250956430000000, 0.244612550000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.607433000000000, 0.749043570000000, 0.744612550000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.141610590000000, 0.392567000000000, 0.744612550000000 ] mass: 138.905470 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.027068600000000 ] mass: 44.955912 - symbol: Sc # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.527068600000000 ] mass: 44.955912 - symbol: Be # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.654287140000000 ] mass: 9.012182 - symbol: Be # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.154287140000000 ] mass: 9.012182 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.005959030000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.505959030000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.889323830000000, 0.408717590000000, 0.526472030000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.110676170000000, 0.591282410000000, 0.026472030000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.591282410000000, 0.480606210000000, 0.526472030000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.519393790000000, 0.110676170000000, 0.526472030000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.480606210000000, 0.889323830000000, 0.026472030000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.408717590000000, 0.519393790000000, 0.026472030000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.850606460000000, 0.083764600000000, 0.777170730000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.149393540000000, 0.916235400000000, 0.277170730000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.916235400000000, 0.766841840000000, 0.777170730000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.233158160000000, 0.149393540000000, 0.777170730000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.766841840000000, 0.850606460000000, 0.277170730000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.083764600000000, 0.233158160000000, 0.277170730000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.099135599758797, 0.057235964567899, 0.000000000000000 ] # a* - [ 0.000000000453930, 0.114471930157141, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.166832067593173 ] # c*unit_cell: lattice: - [ 10.087193750000001, -0.000000040000000, 0.000000000000000 ] # a - [ -5.043596830000000, 8.735766060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.994051470000000 ] # c points: - symbol: La # 1 coordinates: [ 0.749043570000000, 0.141610590000000, 0.244612550000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.250956430000000, 0.858389410000000, 0.744612550000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.858389410000000, 0.607433000000000, 0.244612550000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.392567000000000, 0.250956430000000, 0.244612550000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.607433000000000, 0.749043570000000, 0.744612550000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.141610590000000, 0.392567000000000, 0.744612550000000 ] mass: 138.905470 reduced_to: 6 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.027068600000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.527068600000000 ] mass: 44.955912 reduced_to: 8 - symbol: Be # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.654287140000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.154287140000000 ] mass: 9.012182 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.005959030000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.505959030000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.889323830000000, 0.408717590000000, 0.526472030000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.110676170000000, 0.591282410000000, 0.026472030000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.591282410000000, 0.480606210000000, 0.526472030000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.519393790000000, 0.110676170000000, 0.526472030000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.480606210000000, 0.889323830000000, 0.026472030000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.408717590000000, 0.519393790000000, 0.026472030000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.850606460000000, 0.083764600000000, 0.777170730000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.149393540000000, 0.916235400000000, 0.277170730000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.916235400000000, 0.766841840000000, 0.777170730000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.233158160000000, 0.149393540000000, 0.777170730000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.766841840000000, 0.850606460000000, 0.277170730000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.083764600000000, 0.233158160000000, 0.277170730000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.087193750000001, -0.000000040000000, 0.000000000000000 ] # a - [ -5.043596830000000, 8.735766060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.988102939999999 ] # c points: - symbol: La # 1 coordinates: [ 0.749043570000000, 0.141610590000000, 0.122306275000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.749043570000000, 0.141610590000000, 0.622306275000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.250956430000000, 0.858389410000000, 0.372306275000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.250956430000000, 0.858389410000000, 0.872306275000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.858389410000000, 0.607433000000000, 0.122306275000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.858389410000000, 0.607433000000000, 0.622306275000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.392567000000000, 0.250956430000000, 0.122306275000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.392567000000000, 0.250956430000000, 0.622306275000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.607433000000000, 0.749043570000000, 0.372306275000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.607433000000000, 0.749043570000000, 0.872306275000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.141610590000000, 0.392567000000000, 0.372306275000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.141610590000000, 0.392567000000000, 0.872306275000000 ] mass: 138.905470 reduced_to: 11 - symbol: Sc # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.013534300000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.513534300000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.263534300000000 ] mass: 44.955912 reduced_to: 15 - symbol: Sc # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.763534300000000 ] mass: 44.955912 reduced_to: 15 - symbol: Be # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.327143570000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.827143570000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.077143570000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.577143570000000 ] mass: 9.012182 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.002979515000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.502979515000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.252979515000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.752979515000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.889323830000000, 0.408717590000000, 0.263236015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.889323830000000, 0.408717590000000, 0.763236015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.110676170000000, 0.591282410000000, 0.013236015000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.110676170000000, 0.591282410000000, 0.513236015000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.591282410000000, 0.480606210000000, 0.263236015000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.591282410000000, 0.480606210000000, 0.763236015000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.519393790000000, 0.110676170000000, 0.263236015000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.519393790000000, 0.110676170000000, 0.763236015000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.480606210000000, 0.889323830000000, 0.013236015000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.480606210000000, 0.889323830000000, 0.513236015000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.408717590000000, 0.519393790000000, 0.013236015000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.408717590000000, 0.519393790000000, 0.513236015000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.850606460000000, 0.083764600000000, 0.388585365000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.850606460000000, 0.083764600000000, 0.888585365000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.149393540000000, 0.916235400000000, 0.138585365000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.149393540000000, 0.916235400000000, 0.638585365000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.916235400000000, 0.766841840000000, 0.388585365000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.916235400000000, 0.766841840000000, 0.888585365000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.233158160000000, 0.149393540000000, 0.388585365000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.233158160000000, 0.149393540000000, 0.888585365000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.766841840000000, 0.850606460000000, 0.138585365000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.766841840000000, 0.850606460000000, 0.638585365000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.083764600000000, 0.233158160000000, 0.138585365000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.083764600000000, 0.233158160000000, 0.638585365000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (La) - [ 4.896125560000000, -0.508042300000000, -0.362156690000000 ] - [ -0.464736650000000, 4.011399750000000, 0.629195160000000 ] - [ -0.029881840000000, 0.470175000000000, 3.775319450000000 ]- # 2 (La) - [ 4.896125560000000, -0.508042300000000, 0.362156690000000 ] - [ -0.464736650000000, 4.011399750000000, -0.629195160000000 ] - [ 0.029881840000000, -0.470175000000000, 3.775319450000000 ]- # 3 (La) - [ 3.811355560977260, -0.161555602244673, -0.363820647101623 ] - [ -0.118249949640622, 5.096169749022740, -0.628234473058541 ] - [ -0.392242574273476, -0.260965933033493, 3.775319450000000 ]- # 4 (La) - [ 4.653806843945711, 0.604639425607855, 0.725977337101623 ] - [ 0.647945076283324, 4.253718466054289, -0.000960686941459 ] - [ 0.422124414273476, -0.209209066966506, 3.775319450000000 ]- # 5 (La) - [ 4.653806843945711, 0.604639425607855, -0.725977337101623 ] - [ 0.647945076283324, 4.253718466054289, 0.000960686941459 ] - [ -0.422124414273476, 0.209209066966506, 3.775319450000000 ]- # 6 (La) - [ 3.811355560977260, -0.161555602244673, 0.363820647101623 ] - [ -0.118249949640622, 5.096169749022740, 0.628234473058541 ] - [ 0.392242574273476, 0.260965933033493, 3.775319450000000 ]- # 7 (Sc) - [ 3.036015650000000, -0.073587490000000, 0.000000000000000 ] - [ 0.073587490000000, 3.036015650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.001364310000000 ]- # 8 (Sc) - [ 3.036015649866223, -0.073587490070572, 0.000000000000000 ] - [ 0.073587489929428, 3.036015650133778, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.001364310000000 ]- # 9 (Be) - [ 1.521567520000000, 0.059955500000000, 0.000000000000000 ] - [ -0.059955500000000, 1.521567520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.146656100000000 ]- # 10 (Be) - [ 1.521567520108996, 0.059955500057498, 0.000000000000000 ] - [ -0.059955499942502, 1.521567519891005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.146656100000000 ]- # 11 (S) - [ -2.351219060000000, 0.014867850000000, 0.000000000000000 ] - [ -0.014867850000000, -2.351219060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.566043550000000 ]- # 12 (S) - [ -2.351219059972971, 0.014867850014258, 0.000000000000000 ] - [ -0.014867849985741, -2.351219060027029, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.566043550000000 ]- # 13 (S) - [ -2.856177050000000, 0.268207360000000, -0.540573400000000 ] - [ 0.314563520000000, -2.677541640000000, 0.121758890000000 ] - [ -0.550596670000000, 0.215179640000000, -2.054771560000000 ]- # 14 (S) - [ -2.856177050000000, 0.268207360000000, 0.540573400000000 ] - [ 0.314563520000000, -2.677541640000000, -0.121758890000000 ] - [ 0.550596670000000, -0.215179640000000, -2.054771560000000 ]- # 15 (S) - [ -2.469853299209230, -0.091519398010105, 0.164840408683319 ] - [ -0.045163238958902, -3.063865390790770, -0.529029741906288 ] - [ 0.088947299808939, -0.584420523658501, -2.054771560000000 ]- # 16 (S) - [ -2.974547685873224, -0.246222201629416, 0.375732991316681 ] - [ -0.199866041395279, -2.559171004126775, 0.407270851906288 ] - [ 0.461649370191061, 0.369240883658501, -2.054771560000000 ]- # 17 (S) - [ -2.974547685873224, -0.246222201629416, -0.375732991316681 ] - [ -0.199866041395279, -2.559171004126775, -0.407270851906288 ] - [ -0.461649370191061, -0.369240883658501, -2.054771560000000 ]- # 18 (S) - [ -2.469853299209230, -0.091519398010105, -0.164840408683319 ] - [ -0.045163238958902, -3.063865390790770, 0.529029741906288 ] - [ -0.088947299808939, 0.584420523658501, -2.054771560000000 ]- # 19 (S) - [ -2.533524670000000, 0.156399770000000, 0.262156030000000 ] - [ 0.067561860000000, -2.311191370000000, -0.202113140000000 ] - [ 0.098441270000000, 0.025113210000000, -3.581206840000000 ]- # 20 (S) - [ -2.533524670000000, 0.156399770000000, -0.262156030000000 ] - [ 0.067561860000000, -2.311191370000000, 0.202113140000000 ] - [ -0.098441270000000, -0.025113210000000, -3.581206840000000 ]- # 21 (S) - [ -2.269796464392763, 0.084701690812191, 0.043957098401494 ] - [ -0.004136219819768, -2.574919575607236, 0.328090351537998 ] - [ -0.070969312730465, 0.072696035571152, -3.581206840000000 ]- # 22 (S) - [ -2.463752925449219, -0.107844595407544, -0.306113128401494 ] - [ -0.196682505596950, -2.380963114550781, -0.125977211537998 ] - [ -0.027471957269535, -0.097809245571152, -3.581206840000000 ]- # 23 (S) - [ -2.463752925449219, -0.107844595407544, 0.306113128401494 ] - [ -0.196682505596950, -2.380963114550781, 0.125977211537998 ] - [ 0.027471957269535, 0.097809245571152, -3.581206840000000 ]- # 24 (S) - [ -2.269796464392763, 0.084701690812191, -0.043957098401494 ] - [ -0.004136219819768, -2.574919575607236, -0.328090351537998 ] - [ 0.070969312730465, -0.072696035571152, -3.581206840000000 ]dielectric_constant: - [ 7.922148220000000, 0.000029980000000, 0.000000000000000 ] - [ -0.000029980000000, 7.922148220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.145711650000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000396542, 0.0000000000000000 ] forces: - [ -0.0915604200000000, 0.0093799200000000, 0.0088292400000000 ] - [ -0.0038762900000000, 0.0007102200000000, -0.0001217200000000 ] - [ 0.0053093100000000, 0.0050152000000000, -0.0027061200000000 ] - [ 0.0053300800000000, 0.0012190300000000, 0.0021168900000000 ] - [ 0.0006538400000000, -0.0080212000000000, -0.0026812300000000 ] - [ 0.0005856300000000, -0.0022559200000000, 0.0005493400000000 ] - [ 0.0186454900000000, -0.0024121000000000, 0.0004839200000000 ] - [ 0.0018417600000000, 0.0015333700000000, 0.0002957200000000 ] - [ -0.0028295900000000, -0.0022961500000000, 0.0012493100000000 ] - [ -0.0042484000000000, -0.0025779600000000, 0.0008206100000000 ] - [ -0.0009523400000000, 0.0045117100000000, 0.0033011000000000 ] - [ 0.0008239600000000, 0.0044187900000000, -0.0029696100000000 ] - [ 0.0133240700000000, -0.0078210800000000, -0.0080401200000000 ] - [ 0.0015178800000000, -0.0001759900000000, -0.0001045800000000 ] - [ 0.0090579700000000, -0.0054575000000000, 0.0075904500000000 ] - [ 0.0026644500000000, -0.0008649800000000, -0.0021243100000000 ] - [ -0.0021302700000000, -0.0077310200000000, -0.0053496500000000 ] - [ -0.0000717000000000, 0.0002331600000000, 0.0032140100000000 ] - [ 0.0013873500000000, 0.0030288100000000, -0.0037655800000000 ] - [ 0.0001879700000000, 0.0004518200000000, -0.0024365600000000 ] - [ 0.0120322500000000, -0.0070462200000000, 0.0085513100000000 ] - [ 0.0004267100000000, 0.0011420100000000, 0.0034965300000000 ] - [ 0.0003974700000000, -0.0019456100000000, 0.0019748100000000 ] - [ -0.0000261700000000, -0.0008705000000000, 0.0014181500000000 ] - [ 0.0059675000000000, -0.0005979100000000, 0.0012760600000000 ] - [ 0.0009884500000000, 0.0001919400000000, -0.0006839600000000 ] - [ -0.0000636300000000, -0.0022009000000000, 0.0004913300000000 ] - [ 0.0005726600000000, -0.0012031200000000, 0.0002411000000000 ] - [ -0.0003683100000000, 0.0030827300000000, 0.0007140800000000 ] - [ -0.0006196900000000, 0.0000849300000000, -0.0009522400000000 ] - [ 0.0239113500000000, 0.0044387500000000, -0.0165353900000000 ] - [ 0.0005194300000000, -0.0003505400000000, -0.0011980400000000 ] - [ 0.0062144400000000, 0.0053324300000000, 0.0022791700000000 ] - [ 0.0003960900000000, -0.0011648700000000, 0.0011847600000000 ] - [ -0.0009738900000000, -0.0007995600000000, 0.0003352400000000 ] - [ -0.0000972100000000, 0.0003839600000000, -0.0001448200000000 ] - [ 0.0043898100000000, -0.0018161900000000, -0.0040516900000000 ] - [ 0.0045325500000000, -0.0005461300000000, 0.0035852300000000 ] - [ -0.0089269400000000, 0.0036570000000000, -0.0008546200000000 ] - [ -0.0056391600000000, 0.0026290200000000, 0.0001975800000000 ] - [ -0.0014999100000000, 0.0064142500000000, -0.0010002300000000 ] - [ -0.0017056700000000, 0.0071927500000000, 0.0011601200000000 ] - [ -0.0067418000000000, -0.0031959900000000, -0.0011435900000000 ] - [ -0.0066020800000000, -0.0031542600000000, 0.0010155900000000 ] - [ 0.0055187900000000, 0.0016525300000000, 0.0003254100000000 ] - [ 0.0042813300000000, 0.0038872200000000, 0.0004084900000000 ] - [ 0.0074860000000000, -0.0003829600000000, -0.0007884500000000 ] - [ -0.0000311200000000, -0.0057028800000000, 0.0005469800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000396542, 0.0000000000000000 ] forces: - [ 0.0907457300000000, -0.0101301600000000, -0.0088048700000000 ] - [ 0.0027290600000000, -0.0014622900000000, 0.0005953200000000 ] - [ -0.0041789300000000, -0.0042799900000000, 0.0031937900000000 ] - [ -0.0041593300000000, -0.0004659400000000, -0.0016357900000000 ] - [ 0.0006102800000000, 0.0073690900000000, 0.0031761800000000 ] - [ 0.0006497700000000, 0.0016357900000000, -0.0000758000000000 ] - [ -0.0188838500000000, 0.0038424800000000, -0.0000149400000000 ] - [ -0.0019208800000000, -0.0001509300000000, 0.0001778100000000 ] - [ 0.0029057200000000, 0.0009266400000000, -0.0007794000000000 ] - [ 0.0043138500000000, 0.0012156200000000, -0.0003412100000000 ] - [ -0.0003227800000000, -0.0038611400000000, -0.0027977600000000 ] - [ -0.0020669100000000, -0.0037833500000000, 0.0034159900000000 ] - [ -0.0131754900000000, 0.0076992700000000, 0.0069079200000000 ] - [ -0.0015214900000000, 0.0001778400000000, -0.0009052600000000 ] - [ -0.0089741700000000, 0.0053714600000000, -0.0084948100000000 ] - [ -0.0026722000000000, 0.0008680700000000, 0.0011149400000000 ] - [ 0.0021723900000000, 0.0078088600000000, 0.0001223600000000 ] - [ 0.0000651300000000, -0.0002247100000000, -0.0084684800000000 ] - [ -0.0014027800000000, -0.0030214000000000, -0.0014978100000000 ] - [ -0.0001947200000000, -0.0004564800000000, -0.0028050200000000 ] - [ -0.0123448500000000, 0.0073998100000000, -0.0058246200000000 ] - [ -0.0004340300000000, -0.0011525600000000, -0.0004968800000000 ] - [ -0.0003901100000000, 0.0019483500000000, 0.0010319500000000 ] - [ 0.0000304200000000, 0.0008673800000000, 0.0015890100000000 ] - [ -0.0067066800000000, 0.0010840500000000, -0.0009799200000000 ] - [ -0.0017509600000000, 0.0003049100000000, 0.0009770300000000 ] - [ 0.0008258700000000, 0.0016923700000000, -0.0002056500000000 ] - [ 0.0001921600000000, 0.0007064200000000, 0.0000485900000000 ] - [ 0.0003018400000000, -0.0039943600000000, -0.0004232600000000 ] - [ 0.0005616800000000, -0.0009837000000000, 0.0012304500000000 ] - [ -0.0239744400000000, -0.0041922700000000, 0.0176152500000000 ] - [ 0.0002867600000000, 0.0007609900000000, 0.0014862500000000 ] - [ -0.0071100900000000, -0.0059692500000000, -0.0021217500000000 ] - [ -0.0011992000000000, 0.0007679800000000, -0.0009050100000000 ] - [ 0.0010243900000000, 0.0016849100000000, -0.0000380700000000 ] - [ 0.0001535300000000, 0.0005192500000000, 0.0004309600000000 ] - [ 0.0052410700000000, -0.0027405200000000, 0.0043683900000000 ] - [ 0.0051550700000000, -0.0040200500000000, -0.0033032600000000 ] - [ -0.0006868100000000, 0.0009284400000000, 0.0011789100000000 ] - [ -0.0039614500000000, 0.0019266400000000, 0.0001266900000000 ] - [ 0.0006383500000000, 0.0041978200000000, 0.0013184400000000 ] - [ 0.0008426800000000, 0.0034166100000000, -0.0008211100000000 ] - [ -0.0020124500000000, -0.0028430300000000, 0.0014466100000000 ] - [ -0.0021534500000000, -0.0028773300000000, -0.0006647200000000 ] - [ 0.0033582800000000, 0.0042623900000000, 0.0000249400000000 ] - [ 0.0044665000000000, 0.0021518300000000, -0.0000824600000000 ] - [ -0.0059654000000000, -0.0100330500000000, 0.0011336900000000 ] - [ 0.0008928700000000, -0.0048927500000000, -0.0002236100000000 ]- atom: 1 displacement: [ -0.0049999999581262, 0.0086602540620203, 0.0000000000000000 ] forces: - [ 0.0535982200000000, -0.0627631300000000, -0.0106157600000000 ] - [ 0.0020416500000000, -0.0017316400000000, 0.0006629700000000 ] - [ -0.0010853900000000, -0.0011117800000000, 0.0015699800000000 ] - [ 0.0022173800000000, 0.0007846700000000, 0.0017486300000000 ] - [ -0.0050349000000000, 0.0182271200000000, 0.0001693700000000 ] - [ 0.0004457300000000, 0.0017931000000000, 0.0003453400000000 ] - [ -0.0132319200000000, 0.0005566100000000, 0.0018114400000000 ] - [ -0.0017749200000000, -0.0002993400000000, 0.0002457900000000 ] - [ 0.0013574000000000, 0.0034972600000000, -0.0039856100000000 ] - [ -0.0006647000000000, 0.0037394200000000, 0.0040847600000000 ] - [ 0.0043771700000000, -0.0017787900000000, 0.0013844900000000 ] - [ 0.0009440600000000, -0.0021310400000000, -0.0002246600000000 ] - [ -0.0128419200000000, 0.0003475200000000, 0.0055731300000000 ] - [ -0.0010435300000000, 0.0005028200000000, -0.0005608300000000 ] - [ -0.0092522400000000, -0.0007676000000000, -0.0074855400000000 ] - [ -0.0019291000000000, 0.0008845300000000, 0.0010140500000000 ] - [ -0.0045896700000000, 0.0010318500000000, 0.0009638500000000 ] - [ 0.0002829700000000, -0.0002247000000000, -0.0107445800000000 ] - [ 0.0011196000000000, 0.0030181100000000, -0.0029064000000000 ] - [ 0.0002620200000000, -0.0002145800000000, -0.0020437200000000 ] - [ -0.0130808900000000, 0.0135916800000000, -0.0069318200000000 ] - [ 0.0006304000000000, 0.0000032200000000, -0.0007881400000000 ] - [ -0.0016241200000000, -0.0008226800000000, 0.0025406100000000 ] - [ -0.0003600400000000, -0.0004003000000000, 0.0004588100000000 ] - [ -0.0039107000000000, 0.0140521000000000, 0.0075388000000000 ] - [ -0.0017410000000000, 0.0003056400000000, 0.0013943900000000 ] - [ -0.0024277800000000, -0.0031755700000000, 0.0015291100000000 ] - [ -0.0003509800000000, -0.0005191700000000, -0.0007361100000000 ] - [ 0.0021473400000000, -0.0028262800000000, -0.0006299500000000 ] - [ 0.0011607900000000, -0.0016828400000000, 0.0012324600000000 ] - [ -0.0064581800000000, 0.0021186200000000, 0.0048650700000000 ] - [ 0.0004959600000000, 0.0019746700000000, 0.0011191400000000 ] - [ -0.0005256700000000, 0.0032047000000000, 0.0008481300000000 ] - [ -0.0011331600000000, 0.0003670700000000, -0.0003583100000000 ] - [ 0.0009563700000000, -0.0013134900000000, 0.0002506000000000 ] - [ -0.0002742500000000, -0.0002976200000000, 0.0000913100000000 ] - [ 0.0060053700000000, -0.0012521100000000, 0.0043088900000000 ] - [ 0.0055625200000000, -0.0011659400000000, -0.0014594900000000 ] - [ -0.0016649500000000, 0.0022586300000000, 0.0010010300000000 ] - [ -0.0043259100000000, 0.0022981400000000, -0.0003857600000000 ] - [ 0.0007396800000000, 0.0040876300000000, 0.0013225200000000 ] - [ 0.0005356500000000, 0.0035754500000000, -0.0004605100000000 ] - [ -0.0027686800000000, -0.0022110100000000, 0.0007836500000000 ] - [ -0.0025407100000000, -0.0022190200000000, -0.0000918500000000 ] - [ 0.0036295200000000, 0.0121873100000000, 0.0000884200000000 ] - [ 0.0045448300000000, 0.0024897200000000, -0.0002549400000000 ] - [ 0.0006749100000000, -0.0030905000000000, 0.0018886400000000 ] - [ 0.0009057700000000, -0.0048984100000000, -0.0001714000000000 ]- atom: 1 displacement: [ 0.0049999999581262, -0.0086602540620203, 0.0000000000000000 ] forces: - [ -0.0545020100000000, 0.0616351200000000, 0.0111805300000000 ] - [ -0.0031880500000000, 0.0009775800000000, -0.0001938400000000 ] - [ 0.0022463900000000, 0.0018793500000000, -0.0010992400000000 ] - [ -0.0010407400000000, -0.0000330100000000, -0.0012600000000000 ] - [ 0.0062386700000000, -0.0186597800000000, 0.0003115700000000 ] - [ 0.0007781100000000, -0.0024136500000000, 0.0001337400000000 ] - [ 0.0130731800000000, 0.0007907400000000, -0.0013127800000000 ] - [ 0.0017005000000000, 0.0016773100000000, 0.0002341400000000 ] - [ -0.0012988000000000, -0.0048904700000000, 0.0045146200000000 ] - [ 0.0007080300000000, -0.0051187100000000, -0.0036360300000000 ] - [ -0.0056052800000000, 0.0023983400000000, -0.0009047200000000 ] - [ -0.0021805800000000, 0.0027423000000000, 0.0007188500000000 ] - [ 0.0129687500000000, -0.0002992200000000, -0.0066613600000000 ] - [ 0.0010350100000000, -0.0004984300000000, -0.0004583900000000 ] - [ 0.0093393800000000, 0.0008111500000000, 0.0065344700000000 ] - [ 0.0019198200000000, -0.0008784900000000, -0.0020333900000000 ] - [ 0.0045430700000000, -0.0010493700000000, -0.0061714300000000 ] - [ -0.0002961200000000, 0.0002464100000000, 0.0054482300000000 ] - [ -0.0011203000000000, -0.0030074400000000, -0.0023577400000000 ] - [ -0.0002663400000000, 0.0002184300000000, -0.0031974300000000 ] - [ 0.0124423800000000, -0.0130621200000000, 0.0094432400000000 ] - [ -0.0006289900000000, 0.0000027000000000, 0.0038060200000000 ] - [ 0.0016338500000000, 0.0008270500000000, 0.0004849000000000 ] - [ 0.0003627400000000, 0.0003986000000000, 0.0025649100000000 ] - [ 0.0031993900000000, -0.0131163600000000, -0.0068931300000000 ] - [ 0.0009846700000000, 0.0001911000000000, -0.0010978200000000 ] - [ 0.0031508100000000, 0.0026590900000000, -0.0012366600000000 ] - [ 0.0011017100000000, 0.0000155800000000, 0.0010204900000000 ] - [ -0.0022133700000000, 0.0019602500000000, 0.0009165500000000 ] - [ -0.0012197700000000, 0.0007855900000000, -0.0009627600000000 ] - [ 0.0072368300000000, -0.0017414600000000, -0.0045618300000000 ] - [ 0.0003086200000000, -0.0015639700000000, -0.0008194000000000 ] - [ -0.0003403200000000, -0.0037203000000000, -0.0006605400000000 ] - [ 0.0003357200000000, -0.0007688600000000, 0.0006411100000000 ] - [ -0.0008890500000000, 0.0022125100000000, 0.0000367600000000 ] - [ 0.0003351100000000, 0.0011949900000000, 0.0001816800000000 ] - [ 0.0035943200000000, -0.0033147400000000, -0.0039793500000000 ] - [ 0.0040400200000000, -0.0034101000000000, 0.0017709200000000 ] - [ -0.0079369500000000, 0.0022758000000000, -0.0006755900000000 ] - [ -0.0052481700000000, 0.0022462200000000, 0.0007125300000000 ] - [ -0.0015995700000000, 0.0064760400000000, -0.0010139600000000 ] - [ -0.0013952700000000, 0.0069867500000000, 0.0008066900000000 ] - [ -0.0059643600000000, -0.0038108800000000, -0.0004656700000000 ] - [ -0.0061910800000000, -0.0038050400000000, 0.0004215600000000 ] - [ 0.0054879400000000, -0.0067967800000000, 0.0002728000000000 ] - [ 0.0041852400000000, 0.0035263800000000, 0.0005787800000000 ] - [ 0.0002285900000000, -0.0075088200000000, -0.0015767200000000 ] - [ -0.0000537200000000, -0.0056673900000000, 0.0004947000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0085111800000000, -0.0079746000000000, -0.0564758700000000 ] - [ -0.0009390000000000, -0.0000838200000000, 0.0059484700000000 ] - [ -0.0013024200000000, -0.0024465400000000, 0.0029175500000000 ] - [ 0.0035318200000000, 0.0005295600000000, 0.0029283200000000 ] - [ -0.0012009200000000, -0.0010889900000000, -0.0068585500000000 ] - [ 0.0005468100000000, -0.0002854600000000, 0.0024973000000000 ] - [ -0.0000892500000000, 0.0041039500000000, -0.0068557400000000 ] - [ 0.0000740400000000, 0.0002669800000000, 0.0024985000000000 ] - [ 0.0005079000000000, -0.0046631100000000, 0.0022839800000000 ] - [ -0.0011188300000000, 0.0034738800000000, 0.0025941500000000 ] - [ 0.0038393400000000, 0.0022164000000000, 0.0025905600000000 ] - [ -0.0038347000000000, -0.0027065100000000, 0.0022926400000000 ] - [ -0.0073436700000000, 0.0029999300000000, -0.0061429800000000 ] - [ 0.0023731600000000, -0.0010396700000000, 0.0034956300000000 ] - [ 0.0051556000000000, -0.0017355200000000, -0.0032344500000000 ] - [ -0.0039414100000000, 0.0015545800000000, 0.0043467800000000 ] - [ -0.0026979300000000, 0.0038833200000000, 0.0014876400000000 ] - [ 0.0009541200000000, -0.0008857200000000, 0.0001636300000000 ] - [ -0.0000567200000000, 0.0030566900000000, -0.0060414800000000 ] - [ 0.0001378400000000, -0.0004237700000000, -0.0013419900000000 ] - [ 0.0080802000000000, -0.0070016600000000, 0.0144057300000000 ] - [ 0.0004719300000000, -0.0005117800000000, -0.0013821000000000 ] - [ -0.0003541600000000, 0.0002507100000000, 0.0033063500000000 ] - [ -0.0000831800000000, -0.0001466100000000, -0.0003070800000000 ] - [ 0.0005255100000000, 0.0093355000000000, 0.0110204000000000 ] - [ -0.0006860000000000, 0.0007846600000000, -0.0016656500000000 ] - [ -0.0004846300000000, -0.0000095500000000, 0.0011951000000000 ] - [ 0.0004270400000000, -0.0001806600000000, -0.0014205200000000 ] - [ 0.0013741100000000, -0.0017661200000000, 0.0012877000000000 ] - [ -0.0000545600000000, -0.0007453800000000, -0.0010903300000000 ] - [ -0.0171435800000000, -0.0032046300000000, 0.0190283200000000 ] - [ 0.0005006200000000, 0.0005954600000000, -0.0017706400000000 ] - [ 0.0018015400000000, 0.0035329800000000, 0.0031638800000000 ] - [ -0.0005659300000000, 0.0003769300000000, -0.0015085400000000 ] - [ 0.0003742300000000, -0.0014803800000000, 0.0014240200000000 ] - [ -0.0002582200000000, 0.0007564100000000, -0.0010599500000000 ] - [ 0.0004384500000000, -0.0010407400000000, -0.0033082400000000 ] - [ 0.0071684700000000, -0.0033925200000000, 0.0042469800000000 ] - [ -0.0040289300000000, 0.0024601300000000, 0.0021245800000000 ] - [ -0.0049244500000000, 0.0022846400000000, -0.0021064800000000 ] - [ -0.0003694200000000, 0.0055654900000000, 0.0001355600000000 ] - [ 0.0003562500000000, 0.0041995300000000, 0.0008132800000000 ] - [ -0.0047299900000000, -0.0030400700000000, -0.0000270800000000 ] - [ -0.0032128100000000, -0.0028811000000000, 0.0009247800000000 ] - [ 0.0041773300000000, 0.0027692500000000, 0.0042321300000000 ] - [ 0.0045221200000000, 0.0029995100000000, -0.0026682200000000 ] - [ 0.0028386500000000, -0.0038872900000000, 0.0047453500000000 ] - [ 0.0007324300000000, -0.0053742900000000, -0.0028334200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0090869800000000, 0.0070016400000000, 0.0567653600000000 ] - [ -0.0001981700000000, -0.0006746000000000, -0.0054770300000000 ] - [ 0.0024272000000000, 0.0032114600000000, -0.0024484100000000 ] - [ -0.0023886000000000, 0.0002281400000000, -0.0024373100000000 ] - [ 0.0024262300000000, 0.0004531500000000, 0.0073302300000000 ] - [ 0.0006835200000000, -0.0003164900000000, -0.0020237700000000 ] - [ 0.0000259800000000, -0.0027465300000000, 0.0073327300000000 ] - [ -0.0001649800000000, 0.0011015500000000, -0.0020241800000000 ] - [ -0.0004100600000000, 0.0032638400000000, -0.0018127200000000 ] - [ 0.0011955300000000, -0.0048761600000000, -0.0021061500000000 ] - [ -0.0050517700000000, -0.0015968000000000, -0.0021095400000000 ] - [ 0.0026335700000000, 0.0033480100000000, -0.0018057000000000 ] - [ 0.0073642000000000, -0.0030027200000000, 0.0052111600000000 ] - [ -0.0023484800000000, 0.0010317200000000, -0.0045032000000000 ] - [ -0.0051284300000000, 0.0017215800000000, 0.0021434100000000 ] - [ 0.0039857000000000, -0.0015730900000000, -0.0054014100000000 ] - [ 0.0026621000000000, -0.0038529500000000, -0.0067074200000000 ] - [ -0.0009575400000000, 0.0008910500000000, -0.0054061500000000 ] - [ 0.0000576000000000, -0.0030667900000000, 0.0007825600000000 ] - [ -0.0001402000000000, 0.0004206200000000, -0.0039024000000000 ] - [ -0.0083685500000000, 0.0072664800000000, -0.0114563500000000 ] - [ -0.0004694800000000, 0.0005078500000000, 0.0044012000000000 ] - [ 0.0003605700000000, -0.0002473600000000, -0.0002867400000000 ] - [ 0.0000861900000000, 0.0001423900000000, 0.0033261200000000 ] - [ -0.0012555800000000, -0.0085198200000000, -0.0105673900000000 ] - [ -0.0000626200000000, -0.0002932200000000, 0.0019466500000000 ] - [ 0.0012320200000000, -0.0004955300000000, -0.0009187000000000 ] - [ 0.0003265400000000, -0.0003216400000000, 0.0017066700000000 ] - [ -0.0014164500000000, 0.0008574700000000, -0.0010025600000000 ] - [ 0.0000001200000000, -0.0001551900000000, 0.0013695500000000 ] - [ 0.0173487600000000, 0.0035358100000000, -0.0184167500000000 ] - [ 0.0003100600000000, -0.0001954500000000, 0.0020482800000000 ] - [ -0.0026514300000000, -0.0040530500000000, -0.0029045200000000 ] - [ -0.0002314700000000, -0.0007743700000000, 0.0017912000000000 ] - [ -0.0003256100000000, 0.0023827600000000, -0.0011515400000000 ] - [ 0.0003166500000000, 0.0001396100000000, 0.0013435000000000 ] - [ 0.0091511600000000, -0.0035118900000000, 0.0037167600000000 ] - [ 0.0025915800000000, -0.0012369100000000, -0.0042762600000000 ] - [ -0.0055567900000000, 0.0020903000000000, -0.0018008900000000 ] - [ -0.0046770100000000, 0.0022696500000000, 0.0024288900000000 ] - [ -0.0004940900000000, 0.0050270400000000, 0.0002055900000000 ] - [ -0.0012230600000000, 0.0064012400000000, -0.0004953300000000 ] - [ -0.0040315000000000, -0.0029948600000000, 0.0003676400000000 ] - [ -0.0055503300000000, -0.0031527700000000, -0.0006124600000000 ] - [ 0.0046037300000000, 0.0032621400000000, -0.0038941500000000 ] - [ 0.0042164500000000, 0.0030367100000000, 0.0029937000000000 ] - [ -0.0019342500000000, -0.0067181300000000, -0.0044244300000000 ] - [ 0.0001179600000000, -0.0052158700000000, 0.0031623000000000 ]- atom: 13 displacement: [ 0.0100000000000000, -0.0000000000396542, 0.0000000000000000 ] forces: - [ 0.0125999500000000, -0.0075928200000000, -0.0070718400000000 ] - [ 0.0009537100000000, -0.0006988700000000, 0.0025876300000000 ] - [ 0.0032337300000000, -0.0003063600000000, 0.0041991700000000 ] - [ 0.0096220700000000, -0.0051859900000000, -0.0049481300000000 ] - [ -0.0056630000000000, -0.0038049400000000, 0.0012909000000000 ] - [ 0.0011281600000000, -0.0006964700000000, -0.0000489600000000 ] - [ 0.0067058900000000, 0.0122642900000000, 0.0065339300000000 ] - [ 0.0009062000000000, 0.0011831300000000, -0.0018483500000000 ] - [ 0.0017614800000000, 0.0007299800000000, -0.0031050900000000 ] - [ 0.0039884100000000, 0.0076155600000000, 0.0042720100000000 ] - [ -0.0002320800000000, -0.0001574300000000, -0.0004067000000000 ] - [ -0.0061223700000000, -0.0026666300000000, 0.0013126600000000 ] - [ -0.0825284000000000, -0.0000150100000000, -0.0005233100000000 ] - [ -0.0009112800000000, 0.0000011100000000, -0.0005061800000000 ] - [ -0.0159091500000000, -0.0001591000000000, -0.0005815500000000 ] - [ -0.0158869800000000, 0.0001572100000000, -0.0004339900000000 ] - [ -0.0005459500000000, 0.0003727700000000, -0.0026171900000000 ] - [ 0.0008326600000000, 0.0000413200000000, -0.0026210700000000 ] - [ 0.0004195500000000, 0.0001315600000000, -0.0026195100000000 ] - [ -0.0000446400000000, -0.0000548000000000, -0.0026201000000000 ] - [ -0.0019572200000000, 0.0008890000000000, 0.0015210100000000 ] - [ -0.0004298400000000, 0.0001108700000000, 0.0015189200000000 ] - [ -0.0011911700000000, 0.0002535700000000, 0.0015181900000000 ] - [ -0.0008964400000000, 0.0003424400000000, 0.0015214300000000 ] - [ -0.0004427800000000, 0.0008766500000000, 0.0004535700000000 ] - [ -0.0010572900000000, 0.0012434400000000, -0.0004030100000000 ] - [ -0.0001765700000000, 0.0012665900000000, 0.0004988100000000 ] - [ 0.0003223400000000, 0.0002060500000000, -0.0000017400000000 ] - [ 0.0000901400000000, -0.0023703900000000, -0.0003400400000000 ] - [ -0.0002043700000000, -0.0008358700000000, 0.0003560400000000 ] - [ -0.0017705300000000, -0.0005972400000000, 0.0002894700000000 ] - [ -0.0012206100000000, 0.0000713800000000, 0.0004716900000000 ] - [ -0.0038262900000000, -0.0008110600000000, -0.0000792400000000 ] - [ -0.0012514000000000, -0.0002168300000000, -0.0001249800000000 ] - [ -0.0001052900000000, -0.0015644500000000, -0.0000040000000000 ] - [ -0.0000196000000000, -0.0000168500000000, 0.0005457300000000 ] - [ 0.0057461400000000, -0.0017526600000000, 0.0012443000000000 ] - [ 0.0273597100000000, -0.0074375400000000, 0.0091912200000000 ] - [ 0.0167785100000000, -0.0045601400000000, 0.0081945400000000 ] - [ -0.0039911200000000, 0.0028775700000000, 0.0011623400000000 ] - [ 0.0019243000000000, 0.0055778900000000, 0.0000305200000000 ] - [ 0.0061949900000000, 0.0020233400000000, -0.0016235100000000 ] - [ -0.0029851000000000, -0.0038753000000000, -0.0007790200000000 ] - [ 0.0122149200000000, 0.0068850300000000, -0.0075499400000000 ] - [ 0.0214319400000000, 0.0112604600000000, -0.0060179000000000 ] - [ 0.0056992000000000, 0.0020873800000000, -0.0005586300000000 ] - [ 0.0066219600000000, -0.0080114800000000, -0.0011952900000000 ] - [ 0.0028335300000000, -0.0050803700000000, -0.0000848300000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000396542, 0.0000000000000000 ] forces: - [ -0.0139044200000000, 0.0069080600000000, 0.0076525600000000 ] - [ -0.0020936900000000, -0.0000574200000000, -0.0021203700000000 ] - [ -0.0020823500000000, 0.0010553000000000, -0.0037132500000000 ] - [ -0.0083872800000000, 0.0058713000000000, 0.0053474900000000 ] - [ 0.0068864900000000, 0.0032004900000000, -0.0008501000000000 ] - [ 0.0000987300000000, 0.0000909400000000, 0.0005312300000000 ] - [ -0.0067451600000000, -0.0107708600000000, -0.0060039400000000 ] - [ -0.0009887000000000, 0.0001861700000000, 0.0023208800000000 ] - [ -0.0016845700000000, -0.0021028700000000, 0.0035785300000000 ] - [ -0.0039397800000000, -0.0090560500000000, -0.0038478200000000 ] - [ -0.0009986500000000, 0.0007610400000000, 0.0008608800000000 ] - [ 0.0049037600000000, 0.0032857500000000, -0.0008198900000000 ] - [ 0.0826375700000000, -0.0000165000000000, -0.0005235000000000 ] - [ 0.0009103400000000, -0.0000011900000000, -0.0005122900000000 ] - [ 0.0158896700000000, 0.0002011100000000, -0.0005864300000000 ] - [ 0.0159118900000000, -0.0002006400000000, -0.0004454700000000 ] - [ 0.0005496000000000, -0.0003658700000000, -0.0026221200000000 ] - [ -0.0008326900000000, -0.0000367800000000, -0.0026260200000000 ] - [ -0.0004265000000000, -0.0001350300000000, -0.0026245500000000 ] - [ 0.0000421500000000, 0.0000561500000000, -0.0026250200000000 ] - [ 0.0019587000000000, -0.0008917300000000, 0.0015044000000000 ] - [ 0.0004279700000000, -0.0001110800000000, 0.0015028400000000 ] - [ 0.0011944800000000, -0.0002505000000000, 0.0015020400000000 ] - [ 0.0008988100000000, -0.0003453100000000, 0.0015053000000000 ] - [ -0.0003178600000000, -0.0003780500000000, -0.0001799800000000 ] - [ 0.0003087200000000, -0.0007438000000000, 0.0006894800000000 ] - [ 0.0009350800000000, -0.0017689700000000, -0.0002195200000000 ] - [ 0.0004295300000000, -0.0007040800000000, 0.0002824300000000 ] - [ -0.0001479700000000, 0.0014653000000000, 0.0006136500000000 ] - [ 0.0001457600000000, -0.0000660200000000, -0.0000762600000000 ] - [ 0.0025760800000000, 0.0009945900000000, -0.0000227900000000 ] - [ 0.0020199300000000, 0.0003296600000000, -0.0001798800000000 ] - [ 0.0029962100000000, 0.0004166200000000, 0.0003635300000000 ] - [ 0.0004476500000000, -0.0001848200000000, 0.0004072900000000 ] - [ 0.0001789400000000, 0.0024667500000000, 0.0002792000000000 ] - [ 0.0000766400000000, 0.0009132900000000, -0.0002628200000000 ] - [ 0.0038736700000000, -0.0028157000000000, -0.0009162000000000 ] - [ -0.0184631700000000, 0.0031544200000000, -0.0095188400000000 ] - [ -0.0256818400000000, 0.0088057000000000, -0.0072440400000000 ] - [ -0.0056302100000000, 0.0016892700000000, -0.0008277200000000 ] - [ -0.0027834400000000, 0.0050335700000000, 0.0002858500000000 ] - [ -0.0070960900000000, 0.0087265200000000, 0.0020370000000000 ] - [ -0.0057722500000000, -0.0021791300000000, 0.0011019200000000 ] - [ -0.0206466800000000, -0.0125924600000000, 0.0074686200000000 ] - [ -0.0130297000000000, -0.0055421300000000, 0.0067461800000000 ] - [ 0.0030585300000000, 0.0039697700000000, 0.0008964600000000 ] - [ -0.0057265000000000, -0.0027340700000000, 0.0014596900000000 ] - [ -0.0019773500000000, -0.0055307000000000, 0.0004313400000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0080380100000000, 0.0023631500000000, -0.0054205500000000 ] - [ -0.0001661000000000, -0.0002104400000000, 0.0042693800000000 ] - [ 0.0021868600000000, -0.0004440900000000, 0.0051284700000000 ] - [ -0.0074768100000000, 0.0038303000000000, -0.0024307600000000 ] - [ 0.0019724500000000, -0.0081426900000000, -0.0054205500000000 ] - [ 0.0002653000000000, -0.0000386300000000, 0.0042693800000000 ] - [ 0.0060655500000000, 0.0057795400000000, -0.0054205500000000 ] - [ -0.0000991900000000, 0.0002490700000000, 0.0042693800000000 ] - [ -0.0014780200000000, -0.0016718300000000, 0.0051284700000000 ] - [ 0.0070555400000000, 0.0045599600000000, -0.0024307600000000 ] - [ -0.0007088300000000, 0.0021159200000000, 0.0051284700000000 ] - [ 0.0004212700000000, -0.0083902600000000, -0.0024307600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1415570600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070116000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0447980400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0441063700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011053700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038393000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034932800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017253700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044238700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003518000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014859600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005213100000000 ] - [ 0.0004404500000000, 0.0000168800000000, -0.0002735200000000 ] - [ -0.0009623700000000, 0.0006528300000000, -0.0010676400000000 ] - [ 0.0001265900000000, 0.0001552100000000, 0.0035838900000000 ] - [ 0.0009379300000000, -0.0003838800000000, -0.0013414500000000 ] - [ -0.0002348400000000, 0.0003730000000000, -0.0002735200000000 ] - [ -0.0000841800000000, -0.0011598500000000, -0.0010676400000000 ] - [ -0.0002056000000000, -0.0003898800000000, -0.0002735200000000 ] - [ 0.0010465500000000, 0.0005070200000000, -0.0010676400000000 ] - [ 0.0000711200000000, -0.0001872400000000, 0.0035838900000000 ] - [ -0.0008014200000000, -0.0006203300000000, -0.0013414500000000 ] - [ -0.0001977100000000, 0.0000320300000000, 0.0035838900000000 ] - [ -0.0001365100000000, 0.0010042100000000, -0.0013414500000000 ] - [ 0.0057617100000000, -0.0026056300000000, -0.0052723200000000 ] - [ 0.0147118400000000, -0.0054485100000000, 0.0132479500000000 ] - [ 0.0052623600000000, -0.0017087700000000, 0.0108127700000000 ] - [ -0.0040064700000000, 0.0018106300000000, -0.0046612100000000 ] - [ -0.0006243100000000, 0.0062926000000000, -0.0052723200000000 ] - [ -0.0026373700000000, 0.0154650800000000, 0.0132479500000000 ] - [ -0.0051373900000000, -0.0036869700000000, -0.0052723200000000 ] - [ -0.0120744700000000, -0.0100165700000000, 0.0132479500000000 ] - [ -0.0041110200000000, -0.0037029500000000, 0.0108127700000000 ] - [ 0.0035712900000000, 0.0025643900000000, -0.0046612100000000 ] - [ -0.0011513400000000, 0.0054117200000000, 0.0108127700000000 ] - [ 0.0004351800000000, -0.0043750200000000, -0.0046612100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0069031600000000, -0.0031305000000000, 0.0059034500000000 ] - [ -0.0009752300000000, -0.0005529100000000, -0.0037621000000000 ] - [ -0.0010413200000000, 0.0012031300000000, -0.0046491100000000 ] - [ 0.0086220500000000, -0.0030699700000000, 0.0029141300000000 ] - [ -0.0007404900000000, 0.0075435600000000, 0.0059034500000000 ] - [ 0.0009664500000000, -0.0005681200000000, -0.0037621000000000 ] - [ -0.0061626700000000, -0.0044130600000000, 0.0059034500000000 ] - [ 0.0000087800000000, 0.0011210300000000, -0.0037621000000000 ] - [ 0.0015626000000000, 0.0003002400000000, -0.0046491100000000 ] - [ -0.0069697000000000, -0.0059319300000000, 0.0029141300000000 ] - [ -0.0005212900000000, -0.0015033700000000, -0.0046491100000000 ] - [ -0.0016523500000000, 0.0090019000000000, 0.0029141300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1405455500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0080861200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0451697200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0458766900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041384800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014056400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017375700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035213100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013882500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033884700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015461300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025230900000000 ] - [ -0.0011896100000000, 0.0004792700000000, 0.0005421600000000 ] - [ 0.0002235300000000, -0.0001580400000000, 0.0013390500000000 ] - [ 0.0006103200000000, -0.0006426000000000, -0.0033093000000000 ] - [ -0.0001924100000000, -0.0001100700000000, 0.0016161600000000 ] - [ 0.0001797400000000, -0.0012698700000000, 0.0005421600000000 ] - [ 0.0000251000000000, 0.0002726000000000, 0.0013390500000000 ] - [ 0.0010098700000000, 0.0007905900000000, 0.0005421600000000 ] - [ -0.0002486300000000, -0.0001145600000000, 0.0013390500000000 ] - [ -0.0008616700000000, -0.0002072500000000, -0.0033093000000000 ] - [ 0.0000008800000000, 0.0002216600000000, 0.0016161600000000 ] - [ 0.0002513500000000, 0.0008498600000000, -0.0033093000000000 ] - [ 0.0001915200000000, -0.0001115900000000, 0.0016161600000000 ] - [ 0.0038838100000000, -0.0019632800000000, 0.0056026300000000 ] - [ -0.0055102900000000, 0.0010293400000000, -0.0132431000000000 ] - [ -0.0144758500000000, 0.0061042400000000, -0.0101707300000000 ] - [ -0.0056431700000000, 0.0027631600000000, 0.0049902700000000 ] - [ -0.0002416600000000, 0.0043451200000000, 0.0056026300000000 ] - [ 0.0018637100000000, -0.0052867200000000, -0.0132431000000000 ] - [ -0.0036421500000000, -0.0023818400000000, 0.0056026300000000 ] - [ 0.0036465800000000, 0.0042573800000000, -0.0132431000000000 ] - [ 0.0125243500000000, 0.0094843300000000, -0.0101707300000000 ] - [ 0.0052145600000000, 0.0035055500000000, 0.0049902700000000 ] - [ 0.0019514900000000, -0.0155885700000000, -0.0101707300000000 ] - [ 0.0004286200000000, -0.0062687100000000, 0.0049902700000000 ]- atom: 17 displacement: [ 0.0100000000000000, -0.0000000000396542, 0.0000000000000000 ] forces: - [ -0.0027461400000000, -0.0069006500000000, -0.0024466100000000 ] - [ -0.0006662300000000, -0.0000717600000000, 0.0011993100000000 ] - [ 0.0019862600000000, 0.0024732000000000, 0.0002974300000000 ] - [ 0.0007757800000000, 0.0007915800000000, 0.0001042800000000 ] - [ -0.0085745700000000, 0.0033826200000000, -0.0017596800000000 ] - [ 0.0007141600000000, -0.0004585500000000, 0.0005370000000000 ] - [ 0.0031379500000000, 0.0053723000000000, 0.0049094300000000 ] - [ -0.0003697000000000, 0.0006277900000000, -0.0009993600000000 ] - [ 0.0020691500000000, -0.0040973500000000, -0.0024404900000000 ] - [ -0.0002937500000000, -0.0008545400000000, 0.0006769100000000 ] - [ 0.0058714700000000, 0.0002425800000000, 0.0028612100000000 ] - [ -0.0001873600000000, 0.0000065700000000, -0.0000524200000000 ] - [ -0.0005462000000000, -0.0003688300000000, -0.0005086800000000 ] - [ 0.0008339200000000, -0.0000407300000000, -0.0005033400000000 ] - [ 0.0004257200000000, -0.0001337300000000, -0.0005156900000000 ] - [ -0.0000421500000000, 0.0000554400000000, -0.0005093300000000 ] - [ -0.0686115800000000, -0.0008091700000000, -0.0018425200000000 ] - [ 0.0003276800000000, -0.0000000800000000, -0.0026284800000000 ] - [ 0.0007054500000000, 0.0000538800000000, -0.0026232000000000 ] - [ 0.0007052100000000, -0.0000513000000000, -0.0026251600000000 ] - [ 0.0010139500000000, 0.0001667500000000, 0.0015099400000000 ] - [ 0.0045751100000000, 0.0000897100000000, 0.0013650200000000 ] - [ -0.0016786100000000, -0.0014414900000000, 0.0015075900000000 ] - [ -0.0002682700000000, 0.0000116900000000, 0.0015050200000000 ] - [ 0.0311337000000000, 0.0083950200000000, -0.0070960900000000 ] - [ -0.0000288100000000, 0.0003528200000000, 0.0005347700000000 ] - [ -0.0003567800000000, -0.0007550500000000, 0.0014743200000000 ] - [ -0.0002330900000000, -0.0009437500000000, -0.0006147900000000 ] - [ 0.0231996100000000, -0.0120613500000000, 0.0057955200000000 ] - [ 0.0001095900000000, -0.0007250200000000, -0.0002045500000000 ] - [ 0.0104000700000000, 0.0042582500000000, 0.0011164700000000 ] - [ 0.0003136500000000, 0.0002887500000000, 0.0000922300000000 ] - [ -0.0004231300000000, -0.0001969700000000, -0.0002787100000000 ] - [ -0.0010494400000000, -0.0001991300000000, 0.0004562600000000 ] - [ -0.0007884000000000, 0.0008101400000000, -0.0007817200000000 ] - [ -0.0012005500000000, 0.0000672300000000, 0.0005707300000000 ] - [ 0.0044417800000000, -0.0012707200000000, 0.0000520800000000 ] - [ 0.0047892600000000, -0.0021831500000000, 0.0002280300000000 ] - [ -0.0045048600000000, 0.0020341500000000, 0.0003145200000000 ] - [ -0.0047858300000000, 0.0023261900000000, 0.0002631600000000 ] - [ -0.0001106200000000, 0.0055191400000000, 0.0001488500000000 ] - [ -0.0003394300000000, 0.0051226900000000, 0.0004166800000000 ] - [ -0.0050684100000000, -0.0029816000000000, 0.0002755000000000 ] - [ -0.0045608900000000, -0.0031412600000000, -0.0001644400000000 ] - [ 0.0050457700000000, 0.0041335300000000, -0.0003788900000000 ] - [ 0.0044812700000000, 0.0028877300000000, 0.0001041400000000 ] - [ -0.0002653300000000, -0.0045296100000000, 0.0005479100000000 ] - [ 0.0006436300000000, -0.0052539700000000, 0.0001098500000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000396542, 0.0000000000000000 ] forces: - [ 0.0015479300000000, 0.0061352700000000, 0.0029106200000000 ] - [ -0.0005385900000000, -0.0006546500000000, -0.0007147800000000 ] - [ -0.0007832800000000, -0.0017301200000000, 0.0001794300000000 ] - [ 0.0004138800000000, -0.0000440200000000, 0.0003784200000000 ] - [ 0.0098067200000000, -0.0040494000000000, 0.0022581100000000 ] - [ 0.0005119700000000, -0.0002166800000000, -0.0000479100000000 ] - [ -0.0032130900000000, -0.0039988600000000, -0.0044757300000000 ] - [ 0.0003471700000000, 0.0007732300000000, 0.0014908100000000 ] - [ -0.0020366300000000, 0.0026982200000000, 0.0029184400000000 ] - [ 0.0003393600000000, -0.0005460300000000, -0.0001950200000000 ] - [ -0.0071000800000000, 0.0004295300000000, -0.0023879900000000 ] - [ -0.0010509200000000, 0.0006510700000000, 0.0005364200000000 ] - [ 0.0005471600000000, 0.0003704700000000, -0.0005043700000000 ] - [ -0.0008333900000000, 0.0000383000000000, -0.0005005200000000 ] - [ -0.0004216300000000, 0.0001336500000000, -0.0005136300000000 ] - [ 0.0000423900000000, -0.0000540100000000, -0.0005033900000000 ] - [ 0.0676122300000000, -0.0008094500000000, -0.0018486200000000 ] - [ -0.0003250500000000, -0.0000002200000000, -0.0026274400000000 ] - [ -0.0007054500000000, -0.0000529100000000, -0.0026221900000000 ] - [ -0.0007057500000000, 0.0000551300000000, -0.0026240200000000 ] - [ -0.0010115900000000, -0.0001602200000000, 0.0015036900000000 ] - [ -0.0045713900000000, -0.0000785300000000, 0.0013587600000000 ] - [ 0.0016786400000000, 0.0014438900000000, 0.0015013600000000 ] - [ 0.0002695600000000, -0.0000135100000000, 0.0014985100000000 ] - [ -0.0301484900000000, -0.0072187300000000, 0.0066125200000000 ] - [ -0.0007248500000000, 0.0001468900000000, -0.0002512600000000 ] - [ 0.0011086400000000, 0.0002552000000000, -0.0011937700000000 ] - [ 0.0009882600000000, 0.0004407700000000, 0.0008903500000000 ] - [ -0.0240303100000000, 0.0119582700000000, -0.0059875300000000 ] - [ -0.0001682700000000, -0.0001747100000000, 0.0004889900000000 ] - [ -0.0095287400000000, -0.0036749400000000, -0.0007925000000000 ] - [ 0.0004909200000000, 0.0001150100000000, 0.0001925800000000 ] - [ -0.0003815400000000, -0.0002104300000000, 0.0005572700000000 ] - [ 0.0002447000000000, -0.0002117800000000, -0.0001756900000000 ] - [ 0.0008417700000000, 0.0000920700000000, 0.0010591600000000 ] - [ 0.0012576000000000, 0.0008321000000000, -0.0002942100000000 ] - [ 0.0051392000000000, -0.0032776200000000, 0.0002669600000000 ] - [ 0.0047955500000000, -0.0023658600000000, 0.0000930400000000 ] - [ -0.0050826400000000, 0.0025107100000000, 0.0000071800000000 ] - [ -0.0047990000000000, 0.0022255400000000, 0.0000558400000000 ] - [ -0.0007437900000000, 0.0050562700000000, 0.0001660600000000 ] - [ -0.0005160500000000, 0.0054513600000000, -0.0000927300000000 ] - [ -0.0036656700000000, -0.0030370800000000, 0.0000448500000000 ] - [ -0.0041724800000000, -0.0028848000000000, 0.0004836600000000 ] - [ 0.0036894000000000, 0.0018858000000000, 0.0007025000000000 ] - [ 0.0042531700000000, 0.0031385000000000, 0.0002143600000000 ] - [ 0.0011206300000000, -0.0060502100000000, -0.0002256100000000 ] - [ 0.0002118100000000, -0.0053224800000000, 0.0002090100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0033118500000000, 0.0021553100000000, 0.0043580400000000 ] - [ 0.0052503100000000, -0.0063418400000000, 0.0030651900000000 ] - [ 0.0017352400000000, 0.0013341100000000, -0.0031557300000000 ] - [ 0.0004097100000000, -0.0004072200000000, 0.0015557900000000 ] - [ -0.0002106300000000, -0.0039458000000000, 0.0043580400000000 ] - [ 0.0028670400000000, 0.0077178200000000, 0.0030651900000000 ] - [ 0.0035224800000000, 0.0017904900000000, 0.0043580400000000 ] - [ -0.0081173500000000, -0.0013759800000000, 0.0030651900000000 ] - [ 0.0002877500000000, -0.0021698200000000, -0.0031557300000000 ] - [ -0.0005575200000000, -0.0001512100000000, 0.0015557900000000 ] - [ -0.0020229900000000, 0.0008357100000000, -0.0031557300000000 ] - [ 0.0001478000000000, 0.0005584300000000, 0.0015557900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009845500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017503800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014134900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003752700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0867125200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002599700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020034600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020005500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005640600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0406080500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014392700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015384900000000 ] - [ -0.0078861200000000, -0.0030355300000000, 0.0109407500000000 ] - [ -0.0019128700000000, 0.0002063600000000, -0.0020450000000000 ] - [ 0.0006239900000000, -0.0004621800000000, -0.0006546300000000 ] - [ -0.0007446400000000, -0.0007902000000000, 0.0018377200000000 ] - [ 0.0065719100000000, -0.0053118200000000, 0.0109407500000000 ] - [ 0.0007777200000000, -0.0017597700000000, -0.0020450000000000 ] - [ 0.0013142200000000, 0.0083473500000000, 0.0109407500000000 ] - [ 0.0011351400000000, 0.0015534100000000, -0.0020450000000000 ] - [ -0.0007122500000000, -0.0003093000000000, -0.0006546300000000 ] - [ -0.0003120100000000, 0.0010399800000000, 0.0018377200000000 ] - [ 0.0000882600000000, 0.0007714800000000, -0.0006546300000000 ] - [ 0.0010566500000000, -0.0002497800000000, 0.0018377200000000 ] - [ 0.0046867200000000, -0.0020694900000000, 0.0013089600000000 ] - [ 0.0046539300000000, -0.0022583500000000, -0.0009206900000000 ] - [ -0.0051785200000000, 0.0023887000000000, -0.0000800400000000 ] - [ -0.0046901000000000, 0.0019777800000000, 0.0003759000000000 ] - [ -0.0005511300000000, 0.0050935600000000, 0.0013089600000000 ] - [ -0.0003711800000000, 0.0051595900000000, -0.0009206900000000 ] - [ -0.0041355900000000, -0.0030240700000000, 0.0013089600000000 ] - [ -0.0042827500000000, -0.0029012400000000, -0.0009206900000000 ] - [ 0.0046579300000000, 0.0032903800000000, -0.0000800400000000 ] - [ 0.0040578600000000, 0.0030728600000000, 0.0003759000000000 ] - [ 0.0005205900000000, -0.0056790800000000, -0.0000800400000000 ] - [ 0.0006322400000000, -0.0050506400000000, 0.0003759000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0022009800000000, -0.0029501000000000, -0.0038773500000000 ] - [ -0.0063959000000000, 0.0055891800000000, -0.0025384900000000 ] - [ -0.0005755600000000, -0.0005834900000000, 0.0036368400000000 ] - [ 0.0007425800000000, 0.0011587400000000, -0.0010419400000000 ] - [ 0.0014543700000000, 0.0033811600000000, -0.0038773500000000 ] - [ -0.0016424200000000, -0.0083336100000000, -0.0025384900000000 ] - [ -0.0036553500000000, -0.0004310600000000, -0.0038773500000000 ] - [ 0.0080383300000000, 0.0027444200000000, -0.0025384900000000 ] - [ -0.0002175300000000, 0.0007901900000000, 0.0036368400000000 ] - [ 0.0006322100000000, -0.0012224600000000, -0.0010419400000000 ] - [ 0.0007930900000000, -0.0002067000000000, 0.0036368400000000 ] - [ -0.0013747900000000, 0.0000637200000000, -0.0010419400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020342700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006936300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003533600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014122400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0785501800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050116900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032523000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032493100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035737400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0347650200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015736400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014604600000000 ] - [ 0.0072129000000000, 0.0035704200000000, -0.0106045800000000 ] - [ 0.0011607300000000, 0.0002906100000000, 0.0023254700000000 ] - [ 0.0001312200000000, -0.0000344500000000, 0.0009311900000000 ] - [ 0.0014919500000000, 0.0002913500000000, -0.0015594600000000 ] - [ -0.0066985200000000, 0.0044613500000000, -0.0106045800000000 ] - [ -0.0008320400000000, 0.0008599100000000, 0.0023254700000000 ] - [ -0.0005143800000000, -0.0080317600000000, -0.0106045800000000 ] - [ -0.0003286900000000, -0.0011505200000000, 0.0023254700000000 ] - [ -0.0000954400000000, -0.0000964100000000, 0.0009311900000000 ] - [ -0.0004936600000000, -0.0014377400000000, -0.0015594600000000 ] - [ -0.0000357700000000, 0.0001308600000000, 0.0009311900000000 ] - [ -0.0009982900000000, 0.0011463900000000, -0.0015594600000000 ] - [ 0.0048539200000000, -0.0024635900000000, -0.0009924500000000 ] - [ 0.0048924400000000, -0.0022750700000000, 0.0012274400000000 ] - [ -0.0043695600000000, 0.0021464300000000, 0.0003942400000000 ] - [ -0.0048530800000000, 0.0025554600000000, -0.0000609900000000 ] - [ -0.0002934300000000, 0.0054354200000000, -0.0009924500000000 ] - [ -0.0004759600000000, 0.0053745100000000, 0.0012274400000000 ] - [ -0.0045604900000000, -0.0029718300000000, -0.0009924500000000 ] - [ -0.0044164900000000, -0.0030994500000000, 0.0012274400000000 ] - [ 0.0040436400000000, 0.0027109400000000, 0.0003942400000000 ] - [ 0.0046396300000000, 0.0029251600000000, -0.0000609900000000 ] - [ 0.0003259200000000, -0.0048573600000000, 0.0003942400000000 ] - [ 0.0002134500000000, -0.0054806200000000, -0.0000609900000000 ]- atom: 21 displacement: [ 0.0100000000000000, -0.0000000000396542, 0.0000000000000000 ] forces: - [ 0.0117053700000000, -0.0082366800000000, 0.0086149400000000 ] - [ -0.0001435500000000, 0.0005977700000000, 0.0007001000000000 ] - [ 0.0005526300000000, -0.0000513400000000, 0.0003206200000000 ] - [ 0.0009679600000000, -0.0012805300000000, 0.0006071800000000 ] - [ 0.0055892400000000, 0.0027425200000000, 0.0023126300000000 ] - [ 0.0021377500000000, -0.0008248300000000, 0.0004388100000000 ] - [ 0.0175642300000000, 0.0044682600000000, -0.0097833300000000 ] - [ -0.0003611600000000, -0.0000324500000000, -0.0004450100000000 ] - [ -0.0001330100000000, 0.0002596700000000, 0.0003192100000000 ] - [ 0.0001262100000000, 0.0014331100000000, -0.0001469000000000 ] - [ -0.0019104300000000, 0.0004521800000000, 0.0000712200000000 ] - [ -0.0036323800000000, 0.0002897700000000, 0.0002919000000000 ] - [ -0.0019575100000000, -0.0008837300000000, -0.0005021100000000 ] - [ -0.0004244300000000, -0.0001081300000000, -0.0005112900000000 ] - [ -0.0008945500000000, -0.0003390400000000, -0.0005112300000000 ] - [ -0.0011926900000000, -0.0002470300000000, -0.0005024300000000 ] - [ 0.0010103000000000, -0.0001683000000000, -0.0026325400000000 ] - [ 0.0045747900000000, -0.0000843100000000, -0.0025675900000000 ] - [ -0.0016798200000000, 0.0014426800000000, -0.0026282400000000 ] - [ -0.0002692900000000, -0.0000110900000000, -0.0026247800000000 ] - [ -0.0474902800000000, 0.0002844500000000, 0.0009745100000000 ] - [ -0.0004997700000000, 0.0000013400000000, 0.0015097800000000 ] - [ 0.0003491100000000, -0.0000009500000000, 0.0015049000000000 ] - [ 0.0003492100000000, -0.0000017400000000, 0.0015037000000000 ] - [ 0.0000118100000000, 0.0014106000000000, 0.0025835400000000 ] - [ 0.0011593400000000, 0.0011677100000000, -0.0053045900000000 ] - [ 0.0036749300000000, 0.0013845500000000, -0.0002993200000000 ] - [ 0.0006895400000000, -0.0000050800000000, 0.0000444000000000 ] - [ -0.0015847700000000, -0.0031881900000000, -0.0019912100000000 ] - [ 0.0005459400000000, -0.0018920900000000, 0.0044854900000000 ] - [ -0.0035745700000000, 0.0010758700000000, -0.0001394600000000 ] - [ -0.0005807500000000, 0.0008024300000000, 0.0012792300000000 ] - [ -0.0007722800000000, -0.0008865900000000, -0.0005999700000000 ] - [ -0.0003271600000000, -0.0002101900000000, 0.0000541000000000 ] - [ 0.0034770400000000, -0.0022488500000000, 0.0013128600000000 ] - [ 0.0004497100000000, 0.0003534900000000, 0.0003375900000000 ] - [ 0.0054355100000000, -0.0025795600000000, 0.0009041400000000 ] - [ 0.0065412000000000, -0.0031369100000000, -0.0008534800000000 ] - [ -0.0035689900000000, 0.0042913200000000, 0.0000528600000000 ] - [ -0.0046444900000000, 0.0024621800000000, 0.0000868900000000 ] - [ -0.0004918100000000, 0.0055015600000000, 0.0003800900000000 ] - [ -0.0002908700000000, 0.0054654000000000, -0.0000662700000000 ] - [ -0.0036535400000000, -0.0024662500000000, -0.0007906700000000 ] - [ -0.0025574200000000, -0.0019788400000000, 0.0013914100000000 ] - [ 0.0059741000000000, 0.0019042900000000, -0.0001062300000000 ] - [ 0.0044264900000000, 0.0029376100000000, 0.0002867200000000 ] - [ 0.0045632600000000, -0.0045314500000000, 0.0005301400000000 ] - [ 0.0007598300000000, -0.0053346000000000, 0.0001076900000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000396542, 0.0000000000000000 ] forces: - [ -0.0126620500000000, 0.0071608600000000, -0.0078322200000000 ] - [ -0.0009927300000000, -0.0013519400000000, -0.0002360200000000 ] - [ 0.0006068800000000, 0.0008139200000000, 0.0001437100000000 ] - [ 0.0001807600000000, 0.0020257400000000, -0.0001137200000000 ] - [ -0.0044108700000000, -0.0033985900000000, -0.0018169900000000 ] - [ -0.0009108700000000, 0.0002123600000000, 0.0000294000000000 ] - [ -0.0182736900000000, -0.0033640400000000, 0.0108017700000000 ] - [ 0.0002716700000000, 0.0013959500000000, 0.0009092100000000 ] - [ 0.0002054000000000, -0.0016315400000000, 0.0001483600000000 ] - [ -0.0000668700000000, -0.0027944600000000, 0.0006360100000000 ] - [ 0.0006871800000000, 0.0001695200000000, 0.0003997700000000 ] - [ 0.0024147100000000, 0.0003310400000000, 0.0002102300000000 ] - [ 0.0019554000000000, 0.0008989200000000, -0.0005028900000000 ] - [ 0.0004287000000000, 0.0001119400000000, -0.0005083400000000 ] - [ 0.0008961900000000, 0.0003499200000000, -0.0005062500000000 ] - [ 0.0011924700000000, 0.0002562900000000, -0.0005082000000000 ] - [ -0.0010157100000000, 0.0001584100000000, -0.0026336500000000 ] - [ -0.0045717100000000, 0.0000836800000000, -0.0025690900000000 ] - [ 0.0016767100000000, -0.0014428900000000, -0.0026293000000000 ] - [ 0.0002681800000000, 0.0000136800000000, -0.0026261600000000 ] - [ 0.0479999500000000, 0.0002839000000000, 0.0009983000000000 ] - [ 0.0004982600000000, 0.0000011500000000, 0.0015411000000000 ] - [ -0.0003483500000000, -0.0000026600000000, 0.0015335400000000 ] - [ -0.0003466700000000, 0.0000006700000000, 0.0015346400000000 ] - [ -0.0007657500000000, -0.0008924200000000, -0.0023110300000000 ] - [ -0.0019308600000000, -0.0006706700000000, 0.0055777700000000 ] - [ -0.0029080700000000, -0.0018520500000000, 0.0005730900000000 ] - [ 0.0000603600000000, -0.0004974800000000, 0.0002321600000000 ] - [ 0.0015455500000000, 0.0023321700000000, 0.0022788800000000 ] - [ -0.0005784000000000, 0.0009865900000000, -0.0041903900000000 ] - [ 0.0043681600000000, -0.0006976600000000, 0.0004439400000000 ] - [ 0.0013913000000000, -0.0003620900000000, -0.0009547700000000 ] - [ -0.0000297600000000, 0.0004962100000000, 0.0008651300000000 ] - [ -0.0004739300000000, -0.0001921200000000, 0.0002276600000000 ] - [ -0.0034540400000000, 0.0031720800000000, -0.0010511500000000 ] - [ -0.0003913300000000, 0.0005397500000000, -0.0000596100000000 ] - [ 0.0041676000000000, -0.0019775800000000, -0.0005768200000000 ] - [ 0.0030644600000000, -0.0014307100000000, 0.0011570900000000 ] - [ -0.0060399500000000, 0.0002228600000000, 0.0002790800000000 ] - [ -0.0049554400000000, 0.0020950600000000, 0.0002448700000000 ] - [ -0.0003645000000000, 0.0050890700000000, -0.0000607900000000 ] - [ -0.0005623200000000, 0.0051081800000000, 0.0003842900000000 ] - [ -0.0051010400000000, -0.0035740700000000, 0.0011250600000000 ] - [ -0.0062029800000000, -0.0040636800000000, -0.0010894100000000 ] - [ 0.0027785900000000, 0.0041143300000000, 0.0004356000000000 ] - [ 0.0043225900000000, 0.0030946000000000, 0.0000430800000000 ] - [ -0.0037171900000000, -0.0060618000000000, -0.0001999200000000 ] - [ 0.0000940000000000, -0.0052603900000000, 0.0002229500000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0066939500000000, -0.0057699300000000, 0.0132157000000000 ] - [ 0.0014114500000000, -0.0018908400000000, -0.0026334300000000 ] - [ 0.0006747100000000, 0.0016534500000000, -0.0015559900000000 ] - [ 0.0001100400000000, -0.0010683800000000, 0.0020570000000000 ] - [ 0.0016499300000000, 0.0086821000000000, 0.0132157000000000 ] - [ 0.0009317900000000, 0.0021677800000000, -0.0026334300000000 ] - [ -0.0083438800000000, -0.0029121600000000, 0.0132157000000000 ] - [ -0.0023432400000000, -0.0002769400000000, -0.0026334300000000 ] - [ 0.0010945800000000, -0.0014110400000000, -0.0015559900000000 ] - [ -0.0009802600000000, 0.0004388900000000, 0.0020570000000000 ] - [ -0.0017692900000000, -0.0002424100000000, -0.0015559900000000 ] - [ 0.0008702200000000, 0.0006294900000000, 0.0020570000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023610200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024073200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015399600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005624000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046904300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0336543000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026918200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025883600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1000099700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032582700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014927600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014951300000000 ] - [ 0.0028342600000000, 0.0006870500000000, 0.0039617400000000 ] - [ -0.0056942800000000, -0.0015193200000000, 0.0080523200000000 ] - [ 0.0013092300000000, -0.0004247600000000, -0.0012796700000000 ] - [ -0.0001032700000000, -0.0003462900000000, 0.0016091000000000 ] - [ -0.0020121400000000, 0.0021110100000000, 0.0039617400000000 ] - [ 0.0041629100000000, -0.0041717300000000, 0.0080523200000000 ] - [ -0.0008221200000000, -0.0027980700000000, 0.0039617400000000 ] - [ 0.0015313700000000, 0.0056910500000000, 0.0080523200000000 ] - [ -0.0010224700000000, -0.0009214500000000, -0.0012796700000000 ] - [ -0.0002482600000000, 0.0002625800000000, 0.0016091000000000 ] - [ -0.0002867600000000, 0.0013462100000000, -0.0012796700000000 ] - [ 0.0003515300000000, 0.0000837100000000, 0.0016091000000000 ] - [ 0.0049726700000000, -0.0022702100000000, 0.0013707300000000 ] - [ 0.0046558100000000, -0.0021312900000000, -0.0010061300000000 ] - [ -0.0047287600000000, 0.0034189300000000, -0.0003277600000000 ] - [ -0.0044085900000000, 0.0024418700000000, 0.0006126400000000 ] - [ -0.0005202800000000, 0.0054415700000000, 0.0013707300000000 ] - [ -0.0004821500000000, 0.0050977000000000, -0.0010061300000000 ] - [ -0.0044524000000000, -0.0031713600000000, 0.0013707300000000 ] - [ -0.0041736600000000, -0.0029664100000000, -0.0010061300000000 ] - [ 0.0053252600000000, 0.0023857600000000, -0.0003277600000000 ] - [ 0.0043190100000000, 0.0025970200000000, 0.0006126400000000 ] - [ -0.0005965000000000, -0.0058046900000000, -0.0003277600000000 ] - [ 0.0000895800000000, -0.0050388800000000, 0.0006126400000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0076859000000000, 0.0048681600000000, -0.0126803100000000 ] - [ -0.0025898200000000, 0.0011434300000000, 0.0031187600000000 ] - [ 0.0005141700000000, -0.0009141300000000, 0.0020478800000000 ] - [ 0.0010631600000000, 0.0018144400000000, -0.0015696300000000 ] - [ -0.0003730000000000, -0.0090902600000000, -0.0126803100000000 ] - [ 0.0003046700000000, -0.0028145600000000, 0.0031187600000000 ] - [ 0.0080589000000000, 0.0042221100000000, -0.0126803100000000 ] - [ 0.0022851500000000, 0.0016711300000000, 0.0031187600000000 ] - [ -0.0010487400000000, 0.0000117800000000, 0.0020478800000000 ] - [ 0.0010397700000000, -0.0018279400000000, -0.0015696300000000 ] - [ 0.0005345700000000, 0.0009023500000000, 0.0020478800000000 ] - [ -0.0021029300000000, 0.0000135000000000, -0.0015696300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034060800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013803600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005062900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004654500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005543300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0417197600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025584000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026677600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1057641700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002288000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015360200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015394500000000 ] - [ -0.0035539000000000, -0.0001843200000000, -0.0036525100000000 ] - [ 0.0049601000000000, 0.0020235600000000, -0.0078264800000000 ] - [ -0.0005535400000000, -0.0000736000000000, 0.0015490800000000 ] - [ 0.0008637700000000, -0.0001499700000000, -0.0013403700000000 ] - [ 0.0019365800000000, -0.0029856100000000, -0.0036525100000000 ] - [ -0.0042325100000000, 0.0032837900000000, -0.0078264800000000 ] - [ 0.0016173300000000, 0.0031699300000000, -0.0036525100000000 ] - [ -0.0007275900000000, -0.0053073500000000, -0.0078264800000000 ] - [ 0.0002130300000000, 0.0005161800000000, 0.0015490800000000 ] - [ -0.0005617600000000, -0.0006730700000000, -0.0013403700000000 ] - [ 0.0003405100000000, -0.0004425800000000, 0.0015490800000000 ] - [ -0.0003020100000000, 0.0008230300000000, -0.0013403700000000 ] - [ 0.0046221000000000, -0.0022821000000000, -0.0010506500000000 ] - [ 0.0049391700000000, -0.0024239500000000, 0.0013326100000000 ] - [ -0.0048660600000000, 0.0011370900000000, 0.0006525500000000 ] - [ -0.0051861100000000, 0.0021115800000000, -0.0002894900000000 ] - [ -0.0003346900000000, 0.0051439100000000, -0.0010506500000000 ] - [ -0.0003703800000000, 0.0054894200000000, 0.0013326100000000 ] - [ -0.0042874100000000, -0.0028618000000000, -0.0010506500000000 ] - [ -0.0045687900000000, -0.0030654700000000, 0.0013326100000000 ] - [ 0.0034177800000000, 0.0036455800000000, 0.0006525500000000 ] - [ 0.0044217300000000, 0.0034355100000000, -0.0002894900000000 ] - [ 0.0014482800000000, -0.0047826700000000, 0.0006525500000000 ] - [ 0.0007643800000000, -0.0055470900000000, -0.0002894900000000 ]- atom: 25 displacement: [ 0.0100000000000000, -0.0000000000396542, 0.0000000000000000 ] forces: - [ 0.0057582500000000, -0.0008084700000000, 0.0011512500000000 ] - [ 0.0007904000000000, -0.0011662300000000, -0.0000722200000000 ] - [ 0.0001359500000000, -0.0031049300000000, 0.0011055800000000 ] - [ 0.0007642400000000, -0.0003423100000000, 0.0001845500000000 ] - [ 0.0145335200000000, -0.0102286400000000, 0.0116478800000000 ] - [ 0.0017780800000000, 0.0008488100000000, -0.0001473900000000 ] - [ -0.0032257700000000, -0.0012164700000000, -0.0015934800000000 ] - [ -0.0017138500000000, 0.0007807300000000, -0.0000011800000000 ] - [ -0.0019615000000000, 0.0011129500000000, 0.0020905600000000 ] - [ -0.0004563600000000, -0.0004141400000000, -0.0001760100000000 ] - [ 0.0108737200000000, -0.0027673500000000, 0.0048174300000000 ] - [ -0.0009342800000000, 0.0006330400000000, 0.0006507300000000 ] - [ -0.0000568900000000, 0.0020269400000000, 0.0003056300000000 ] - [ -0.0006812000000000, 0.0006802300000000, -0.0011076100000000 ] - [ -0.0005502400000000, 0.0022654400000000, -0.0002692800000000 ] - [ -0.0000527700000000, 0.0004729300000000, -0.0010816500000000 ] - [ 0.0297494700000000, 0.0075983700000000, -0.0097649900000000 ] - [ 0.0003457600000000, 0.0001601700000000, -0.0041651000000000 ] - [ -0.0006052200000000, 0.0000202700000000, -0.0014936100000000 ] - [ -0.0007296100000000, -0.0004136400000000, -0.0028750400000000 ] - [ 0.0003965000000000, 0.0016281100000000, 0.0046900900000000 ] - [ 0.0015507400000000, 0.0008765800000000, -0.0038389500000000 ] - [ 0.0033073600000000, 0.0028301700000000, 0.0005613300000000 ] - [ 0.0003163300000000, 0.0001515700000000, 0.0019902500000000 ] - [ -0.0898525600000000, 0.0034988400000000, -0.0091951500000000 ] - [ -0.0009003800000000, 0.0000499800000000, 0.0002988300000000 ] - [ -0.0000593600000000, 0.0010179200000000, -0.0019168300000000 ] - [ -0.0000634900000000, 0.0024598300000000, 0.0028935800000000 ] - [ 0.0137770700000000, -0.0027672200000000, 0.0002552900000000 ] - [ 0.0003496600000000, -0.0008692600000000, 0.0005570600000000 ] - [ 0.0050711000000000, 0.0078487300000000, -0.0000171800000000 ] - [ 0.0005753600000000, 0.0007379100000000, 0.0003273900000000 ] - [ -0.0004418900000000, -0.0001296000000000, -0.0000583500000000 ] - [ -0.0001665200000000, 0.0004459700000000, 0.0000852700000000 ] - [ 0.0007493200000000, 0.0000848500000000, 0.0004955100000000 ] - [ 0.0033994200000000, 0.0023613500000000, 0.0020437100000000 ] - [ 0.0056245600000000, -0.0060681600000000, 0.0010772100000000 ] - [ 0.0046003300000000, -0.0025033300000000, 0.0001572100000000 ] - [ -0.0042658300000000, 0.0009247800000000, 0.0000643300000000 ] - [ -0.0048728200000000, 0.0022366100000000, 0.0004386900000000 ] - [ 0.0001487400000000, 0.0035735800000000, -0.0006209100000000 ] - [ -0.0003307500000000, 0.0037253300000000, 0.0018982700000000 ] - [ -0.0030843200000000, -0.0045674500000000, 0.0002243400000000 ] - [ -0.0040487300000000, -0.0031154200000000, 0.0001754900000000 ] - [ 0.0050281000000000, 0.0015203600000000, -0.0004424500000000 ] - [ 0.0045325400000000, 0.0030203200000000, 0.0006434500000000 ] - [ 0.0042820500000000, -0.0094212000000000, -0.0028010800000000 ] - [ 0.0006158100000000, -0.0056888600000000, 0.0008075600000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000396542, 0.0000000000000000 ] forces: - [ -0.0069187500000000, 0.0000966100000000, -0.0006302900000000 ] - [ -0.0019501200000000, 0.0004110200000000, 0.0005491500000000 ] - [ 0.0010400800000000, 0.0038387300000000, -0.0006134800000000 ] - [ 0.0003996200000000, 0.0011065700000000, 0.0002820700000000 ] - [ -0.0133721200000000, 0.0099204800000000, -0.0114357000000000 ] - [ -0.0005340600000000, -0.0014770300000000, 0.0006311800000000 ] - [ 0.0031177500000000, 0.0025967300000000, 0.0020693500000000 ] - [ 0.0016329800000000, 0.0006117000000000, 0.0004793100000000 ] - [ 0.0020085800000000, -0.0025157300000000, -0.0016064400000000 ] - [ 0.0005235300000000, -0.0009777500000000, 0.0006463700000000 ] - [ -0.0114766700000000, 0.0033338200000000, -0.0039858700000000 ] - [ -0.0002972800000000, -0.0000036100000000, -0.0001803000000000 ] - [ 0.0000604600000000, -0.0020091300000000, -0.0013123200000000 ] - [ 0.0006796500000000, -0.0006695900000000, 0.0000943100000000 ] - [ 0.0005625500000000, -0.0022519500000000, -0.0007422300000000 ] - [ 0.0000548500000000, -0.0004694400000000, 0.0000538300000000 ] - [ -0.0315252300000000, -0.0083304900000000, 0.0053483300000000 ] - [ -0.0003436300000000, -0.0001594000000000, -0.0010908700000000 ] - [ 0.0006102900000000, -0.0000197900000000, -0.0037293600000000 ] - [ 0.0007294900000000, 0.0004105500000000, -0.0023811100000000 ] - [ -0.0003813400000000, -0.0016343900000000, -0.0016890200000000 ] - [ -0.0015340900000000, -0.0008749600000000, 0.0068242300000000 ] - [ -0.0032775900000000, -0.0027862200000000, 0.0024332400000000 ] - [ -0.0003164900000000, -0.0001508100000000, 0.0010314200000000 ] - [ 0.0902916500000000, -0.0025554300000000, 0.0085399500000000 ] - [ 0.0001439000000000, 0.0004493800000000, -0.0000142600000000 ] - [ 0.0007989400000000, -0.0015253000000000, 0.0022045500000000 ] - [ 0.0007947300000000, -0.0029352300000000, -0.0025953700000000 ] - [ -0.0139569000000000, 0.0018935600000000, 0.0000346800000000 ] - [ -0.0004045300000000, -0.0000333500000000, -0.0002718300000000 ] - [ -0.0042379100000000, -0.0074488600000000, 0.0003029100000000 ] - [ 0.0002306200000000, -0.0003339900000000, -0.0000426000000000 ] - [ -0.0003520200000000, -0.0002526200000000, 0.0003511200000000 ] - [ -0.0006401100000000, -0.0008429200000000, 0.0001980800000000 ] - [ -0.0006904600000000, 0.0008160500000000, -0.0002155300000000 ] - [ -0.0033049700000000, -0.0014379000000000, -0.0017339000000000 ] - [ 0.0039722000000000, 0.0014913600000000, -0.0007611100000000 ] - [ 0.0049968000000000, -0.0020519300000000, 0.0001743400000000 ] - [ -0.0053327900000000, 0.0036198200000000, 0.0002595600000000 ] - [ -0.0047345800000000, 0.0023194000000000, -0.0001131800000000 ] - [ -0.0010024600000000, 0.0070153200000000, 0.0009356500000000 ] - [ -0.0005289600000000, 0.0068710800000000, -0.0015776700000000 ] - [ -0.0056516000000000, -0.0014936100000000, 0.0000970000000000 ] - [ -0.0046997900000000, -0.0029253600000000, 0.0001462700000000 ] - [ 0.0037223300000000, 0.0045023200000000, 0.0007550700000000 ] - [ 0.0042186500000000, 0.0030201800000000, -0.0003175500000000 ] - [ -0.0033694200000000, -0.0012433200000000, 0.0030743500000000 ] - [ 0.0002442200000000, -0.0049145600000000, -0.0004763200000000 ]- atom: 25 displacement: [ -0.0049999999581262, 0.0086602540620203, 0.0000000000000000 ] forces: - [ -0.0044798200000000, 0.0127840400000000, 0.0073116800000000 ] - [ -0.0012875900000000, 0.0000324300000000, 0.0008594400000000 ] - [ -0.0009025000000000, -0.0017727400000000, -0.0004075800000000 ] - [ -0.0003583000000000, 0.0000009500000000, 0.0001973100000000 ] - [ -0.0167530400000000, 0.0178022200000000, -0.0174233700000000 ] - [ 0.0003975600000000, -0.0002758500000000, 0.0003347500000000 ] - [ 0.0009324900000000, 0.0034505400000000, 0.0006635700000000 ] - [ 0.0004193600000000, 0.0005913700000000, 0.0005036700000000 ] - [ 0.0011197400000000, -0.0031098800000000, -0.0012699400000000 ] - [ 0.0008482100000000, -0.0012788000000000, 0.0003552300000000 ] - [ -0.0070726000000000, 0.0042123100000000, -0.0019472400000000 ] - [ -0.0006706200000000, 0.0011797300000000, 0.0004006900000000 ] - [ 0.0005743200000000, -0.0021861200000000, -0.0011061700000000 ] - [ 0.0011987000000000, -0.0011760800000000, 0.0001472800000000 ] - [ 0.0015973600000000, -0.0030306100000000, -0.0009667600000000 ] - [ 0.0004218400000000, -0.0007375000000000, -0.0000935700000000 ] - [ -0.0085794200000000, 0.0065425500000000, -0.0017027000000000 ] - [ -0.0000817800000000, -0.0001481900000000, -0.0018879200000000 ] - [ -0.0002971300000000, -0.0009187400000000, -0.0027155200000000 ] - [ -0.0000688200000000, -0.0000670200000000, -0.0023103000000000 ] - [ 0.0008045200000000, -0.0041327200000000, 0.0002902700000000 ] - [ 0.0000382500000000, -0.0011228100000000, 0.0026017700000000 ] - [ -0.0002508800000000, -0.0005697100000000, 0.0021244000000000 ] - [ 0.0000551600000000, 0.0001156800000000, 0.0013446500000000 ] - [ 0.0474735200000000, -0.0525377400000000, 0.0146583500000000 ] - [ -0.0002890400000000, 0.0001935400000000, -0.0000735100000000 ] - [ 0.0029293400000000, -0.0000709400000000, -0.0012064500000000 ] - [ 0.0016831800000000, -0.0007849400000000, 0.0002726200000000 ] - [ -0.0109895700000000, -0.0013970400000000, 0.0006470300000000 ] - [ -0.0002127400000000, -0.0003577600000000, -0.0000971300000000 ] - [ 0.0066908800000000, 0.0022819600000000, -0.0006245600000000 ] - [ 0.0004142800000000, -0.0000042900000000, -0.0000840100000000 ] - [ 0.0013932300000000, 0.0025889900000000, 0.0016945100000000 ] - [ -0.0005011300000000, -0.0000935200000000, 0.0000527300000000 ] - [ -0.0001099300000000, 0.0006397000000000, -0.0001425700000000 ] - [ -0.0017240900000000, -0.0006162200000000, -0.0008095800000000 ] - [ 0.0009946300000000, 0.0043404200000000, -0.0027192500000000 ] - [ 0.0040017600000000, -0.0017619300000000, 0.0011782800000000 ] - [ -0.0046947900000000, 0.0046831000000000, 0.0002942300000000 ] - [ -0.0049017100000000, 0.0025235400000000, -0.0001749200000000 ] - [ -0.0024966600000000, 0.0092087000000000, 0.0019249800000000 ] - [ -0.0005846800000000, 0.0077126200000000, -0.0025624400000000 ] - [ -0.0048323600000000, -0.0022945800000000, 0.0000974100000000 ] - [ -0.0045756800000000, -0.0028247800000000, 0.0001983700000000 ] - [ 0.0020187100000000, 0.0065568500000000, 0.0008217400000000 ] - [ 0.0041517500000000, 0.0032387900000000, -0.0002422600000000 ] - [ -0.0036623300000000, -0.0024237300000000, 0.0018857000000000 ] - [ 0.0002183800000000, -0.0049857700000000, -0.0002928800000000 ]- atom: 25 displacement: [ 0.0049999999581262, -0.0086602540620203, 0.0000000000000000 ] forces: - [ 0.0033044300000000, -0.0139934300000000, -0.0072635900000000 ] - [ 0.0001718300000000, -0.0008102900000000, -0.0003851300000000 ] - [ 0.0020266900000000, 0.0025421600000000, 0.0008751800000000 ] - [ 0.0014886200000000, 0.0007706700000000, 0.0002721100000000 ] - [ 0.0174433300000000, -0.0177514700000000, 0.0170779100000000 ] - [ 0.0008262200000000, -0.0003004800000000, 0.0001471800000000 ] - [ -0.0010382600000000, -0.0020904100000000, -0.0002109800000000 ] - [ -0.0005336300000000, 0.0007664300000000, -0.0000320900000000 ] - [ -0.0010096900000000, 0.0017534700000000, 0.0017304300000000 ] - [ -0.0007478000000000, -0.0000812100000000, 0.0001129100000000 ] - [ 0.0060548800000000, -0.0035797600000000, 0.0025082600000000 ] - [ -0.0005588900000000, -0.0005818900000000, 0.0000667500000000 ] - [ -0.0005742900000000, 0.0021710300000000, 0.0001025800000000 ] - [ -0.0012028600000000, 0.0011762700000000, -0.0011520900000000 ] - [ -0.0015899000000000, 0.0030029900000000, -0.0000380300000000 ] - [ -0.0004230000000000, 0.0007336000000000, -0.0009012400000000 ] - [ 0.0085349100000000, -0.0065912700000000, -0.0035341100000000 ] - [ 0.0000848900000000, 0.0001491300000000, -0.0033541500000000 ] - [ 0.0002942700000000, 0.0009204600000000, -0.0025365800000000 ] - [ 0.0000768600000000, 0.0000688800000000, -0.0029300200000000 ] - [ -0.0007977100000000, 0.0041165300000000, 0.0027332600000000 ] - [ -0.0000064700000000, 0.0011311800000000, 0.0003468200000000 ] - [ 0.0002361600000000, 0.0005684000000000, 0.0008929500000000 ] - [ -0.0000569300000000, -0.0001180800000000, 0.0016618100000000 ] - [ -0.0478451500000000, 0.0528924200000000, -0.0132558200000000 ] - [ -0.0004695600000000, 0.0003052000000000, 0.0003545100000000 ] - [ -0.0021676500000000, -0.0004342200000000, 0.0014940800000000 ] - [ -0.0009437000000000, 0.0002776900000000, -0.0000034000000000 ] - [ 0.0108764100000000, 0.0004730100000000, -0.0003417400000000 ] - [ 0.0001594300000000, -0.0005466300000000, 0.0003777500000000 ] - [ -0.0058612900000000, -0.0018168100000000, 0.0009206400000000 ] - [ 0.0003910900000000, 0.0004141600000000, 0.0003652900000000 ] - [ -0.0022056600000000, -0.0030087100000000, -0.0014081200000000 ] - [ -0.0003074900000000, -0.0003112900000000, 0.0002341200000000 ] - [ 0.0001658100000000, 0.0002565600000000, 0.0004316900000000 ] - [ 0.0017810000000000, 0.0015159100000000, 0.0011003800000000 ] - [ 0.0086463400000000, -0.0089792500000000, 0.0030977000000000 ] - [ 0.0056019200000000, -0.0027930200000000, -0.0008552300000000 ] - [ -0.0049012700000000, -0.0001182400000000, 0.0000369300000000 ] - [ -0.0046936800000000, 0.0020285100000000, 0.0004985900000000 ] - [ 0.0016172700000000, 0.0014194200000000, -0.0015796500000000 ] - [ -0.0002728200000000, 0.0029013100000000, 0.0028615800000000 ] - [ -0.0039126400000000, -0.0037378900000000, 0.0002323200000000 ] - [ -0.0041683200000000, -0.0032085300000000, 0.0001288900000000 ] - [ 0.0067221800000000, -0.0005131900000000, -0.0004966200000000 ] - [ 0.0045920900000000, 0.0027955500000000, 0.0005686200000000 ] - [ 0.0045529900000000, -0.0081841900000000, -0.0015699500000000 ] - [ 0.0006390600000000, -0.0056007200000000, 0.0006172900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005294400000000, 0.0084419200000000, 0.0109688600000000 ] - [ -0.0014162500000000, 0.0005871600000000, -0.0015545000000000 ] - [ 0.0002355800000000, -0.0014268700000000, 0.0013099700000000 ] - [ 0.0004923400000000, 0.0013329200000000, -0.0013172100000000 ] - [ 0.0128074700000000, -0.0126861600000000, 0.0188400200000000 ] - [ 0.0009892000000000, -0.0016533900000000, -0.0016540200000000 ] - [ -0.0008094000000000, 0.0004753700000000, 0.0013831900000000 ] - [ 0.0010673600000000, 0.0013194300000000, -0.0009758300000000 ] - [ -0.0000760200000000, -0.0004090700000000, 0.0015349400000000 ] - [ 0.0000725600000000, -0.0010520100000000, -0.0009553600000000 ] - [ 0.0023807200000000, -0.0005147200000000, 0.0032714900000000 ] - [ -0.0000712200000000, -0.0005678700000000, -0.0014032400000000 ] - [ 0.0003176300000000, 0.0003639000000000, -0.0009021900000000 ] - [ -0.0005461100000000, 0.0000677500000000, -0.0016982500000000 ] - [ -0.0003646400000000, 0.0000479600000000, 0.0029525900000000 ] - [ 0.0001433300000000, 0.0003893000000000, -0.0019752000000000 ] - [ -0.0069826100000000, -0.0028996800000000, 0.0081315100000000 ] - [ 0.0003929600000000, 0.0001699600000000, -0.0048050200000000 ] - [ 0.0007505400000000, 0.0000680300000000, -0.0009247300000000 ] - [ -0.0013403100000000, -0.0002874300000000, -0.0034109700000000 ] - [ 0.0024229800000000, 0.0010600600000000, 0.0052852000000000 ] - [ -0.0054771600000000, -0.0018688200000000, 0.0094667500000000 ] - [ 0.0004414400000000, 0.0011060300000000, 0.0000839300000000 ] - [ 0.0001016200000000, 0.0001640200000000, 0.0029752700000000 ] - [ -0.0089873500000000, 0.0112183100000000, -0.0580802800000000 ] - [ -0.0002158600000000, 0.0000928700000000, 0.0012150100000000 ] - [ -0.0023626700000000, -0.0019803400000000, 0.0036716400000000 ] - [ 0.0024523900000000, 0.0025157100000000, 0.0037126300000000 ] - [ 0.0009282800000000, -0.0000966300000000, -0.0025117900000000 ] - [ 0.0000083600000000, -0.0002074900000000, 0.0015918400000000 ] - [ 0.0009090000000000, -0.0001938400000000, -0.0025149600000000 ] - [ 0.0001626800000000, -0.0001442900000000, 0.0015915900000000 ] - [ 0.0005541700000000, 0.0014303500000000, 0.0012032800000000 ] - [ -0.0001117100000000, 0.0000487300000000, 0.0001809100000000 ] - [ -0.0001156000000000, 0.0004243400000000, 0.0001858800000000 ] - [ 0.0013736300000000, 0.0014546800000000, 0.0012016700000000 ] - [ 0.0063228900000000, -0.0056593800000000, 0.0001059100000000 ] - [ 0.0043454000000000, -0.0020347400000000, 0.0011783400000000 ] - [ -0.0051928600000000, 0.0013584800000000, -0.0006209200000000 ] - [ -0.0048605800000000, 0.0021731300000000, 0.0009847400000000 ] - [ -0.0006139100000000, 0.0059308300000000, -0.0004630600000000 ] - [ -0.0003761300000000, 0.0042885900000000, 0.0020429300000000 ] - [ -0.0037921200000000, -0.0039845700000000, -0.0002996300000000 ] - [ -0.0043525800000000, -0.0031549300000000, 0.0006763800000000 ] - [ 0.0048130700000000, 0.0016265100000000, -0.0010396200000000 ] - [ 0.0044532300000000, 0.0030322500000000, 0.0009039000000000 ] - [ -0.0015868900000000, -0.0048915000000000, -0.0006054500000000 ] - [ 0.0001836900000000, -0.0054748800000000, 0.0010618600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0017391400000000, -0.0095226700000000, -0.0106327500000000 ] - [ 0.0002344000000000, -0.0013316000000000, 0.0020426900000000 ] - [ 0.0009455600000000, 0.0021691800000000, -0.0008161200000000 ] - [ 0.0006952400000000, -0.0005834300000000, 0.0017963900000000 ] - [ -0.0119027200000000, 0.0124602100000000, -0.0186198700000000 ] - [ 0.0002482200000000, 0.0010053700000000, 0.0021498800000000 ] - [ 0.0007436800000000, 0.0009073900000000, -0.0009206600000000 ] - [ -0.0011234100000000, 0.0000761500000000, 0.0014694600000000 ] - [ 0.0001326400000000, -0.0009730600000000, -0.0010521900000000 ] - [ -0.0000207700000000, -0.0003462400000000, 0.0014347200000000 ] - [ -0.0035343000000000, 0.0011664600000000, -0.0028079500000000 ] - [ -0.0011685900000000, 0.0012240200000000, 0.0018843100000000 ] - [ -0.0003195000000000, -0.0003656800000000, -0.0001116800000000 ] - [ 0.0005430200000000, -0.0000623800000000, 0.0006808900000000 ] - [ 0.0003562900000000, -0.0000466500000000, -0.0039680300000000 ] - [ -0.0001394700000000, -0.0003862500000000, 0.0009589200000000 ] - [ 0.0067100200000000, 0.0027979500000000, -0.0134215400000000 ] - [ -0.0003955400000000, -0.0001721100000000, -0.0004422400000000 ] - [ -0.0007517000000000, -0.0000663000000000, -0.0043301600000000 ] - [ 0.0013309300000000, 0.0002928900000000, -0.0018329300000000 ] - [ -0.0024577200000000, -0.0010682500000000, -0.0023173100000000 ] - [ 0.0054155100000000, 0.0018508100000000, -0.0063999400000000 ] - [ -0.0004395700000000, -0.0011038300000000, 0.0029255900000000 ] - [ -0.0000980400000000, -0.0001652500000000, 0.0000354100000000 ] - [ 0.0087465100000000, -0.0107687400000000, 0.0588052700000000 ] - [ -0.0005363500000000, 0.0004076900000000, -0.0009359100000000 ] - [ 0.0031336500000000, 0.0015073900000000, -0.0034299700000000 ] - [ -0.0016616900000000, -0.0029821800000000, -0.0033887000000000 ] - [ -0.0009328200000000, -0.0008108700000000, 0.0028024900000000 ] - [ -0.0000680300000000, -0.0006876100000000, -0.0013122100000000 ] - [ -0.0000743900000000, 0.0006384200000000, 0.0027997300000000 ] - [ 0.0006427000000000, 0.0005446100000000, -0.0013121600000000 ] - [ -0.0013598900000000, -0.0018336700000000, -0.0009218700000000 ] - [ -0.0006904000000000, -0.0004466000000000, 0.0000964700000000 ] - [ 0.0001755100000000, 0.0004702500000000, 0.0001007100000000 ] - [ -0.0013224300000000, -0.0005656400000000, -0.0009231600000000 ] - [ 0.0032818500000000, 0.0010884500000000, 0.0002048000000000 ] - [ 0.0052516100000000, -0.0025208500000000, -0.0008612100000000 ] - [ -0.0043964000000000, 0.0031951900000000, 0.0009464800000000 ] - [ -0.0047368200000000, 0.0023781100000000, -0.0006621100000000 ] - [ -0.0002404400000000, 0.0046573300000000, 0.0007804600000000 ] - [ -0.0004791500000000, 0.0062961000000000, -0.0017222100000000 ] - [ -0.0049480500000000, -0.0020458700000000, 0.0006173800000000 ] - [ -0.0043898500000000, -0.0028782600000000, -0.0003578000000000 ] - [ 0.0039239500000000, 0.0044144300000000, 0.0013671700000000 ] - [ 0.0042885800000000, 0.0030011300000000, -0.0005840400000000 ] - [ 0.0024555800000000, -0.0057019200000000, 0.0009230100000000 ] - [ 0.0006717400000000, -0.0051136300000000, -0.0007374900000000 ]- atom: 37 displacement: [ 0.0100000000000000, -0.0000000000396542, 0.0000000000000000 ] forces: - [ -0.0010105100000000, 0.0007784500000000, -0.0041281800000000 ] - [ -0.0009064400000000, 0.0003372100000000, 0.0025610500000000 ] - [ -0.0035564100000000, 0.0016224100000000, -0.0005234800000000 ] - [ -0.0002704000000000, 0.0004211300000000, 0.0003629700000000 ] - [ 0.0007601900000000, 0.0013226700000000, 0.0004344200000000 ] - [ 0.0009727700000000, 0.0013215300000000, -0.0004645100000000 ] - [ -0.0016531700000000, -0.0001226100000000, 0.0004431800000000 ] - [ -0.0019969900000000, -0.0008196800000000, -0.0011181000000000 ] - [ 0.0018242500000000, -0.0026833400000000, 0.0002107200000000 ] - [ 0.0001218000000000, -0.0005933300000000, 0.0004592000000000 ] - [ 0.0065813800000000, 0.0052146800000000, -0.0000850600000000 ] - [ -0.0002638800000000, -0.0003023800000000, 0.0002975100000000 ] - [ 0.0009279300000000, 0.0005652200000000, 0.0004137400000000 ] - [ 0.0232635700000000, -0.0061917600000000, 0.0099413100000000 ] - [ 0.0216013800000000, -0.0062468300000000, -0.0107453200000000 ] - [ 0.0008318600000000, 0.0006731000000000, -0.0013443800000000 ] - [ -0.0003597000000000, 0.0001651600000000, -0.0026974900000000 ] - [ -0.0000075300000000, 0.0002274600000000, -0.0027355700000000 ] - [ 0.0000127200000000, 0.0000754900000000, -0.0026986300000000 ] - [ 0.0002915900000000, -0.0013352700000000, -0.0022110400000000 ] - [ 0.0006319700000000, -0.0006058000000000, 0.0016886400000000 ] - [ 0.0017293300000000, -0.0010921300000000, 0.0013711400000000 ] - [ 0.0012434800000000, 0.0008995300000000, 0.0014439200000000 ] - [ 0.0001572600000000, 0.0001380700000000, 0.0011235100000000 ] - [ 0.0004532700000000, -0.0037023300000000, 0.0016531400000000 ] - [ -0.0005746600000000, -0.0007975600000000, -0.0003231100000000 ] - [ 0.0003096100000000, -0.0003979000000000, 0.0001902900000000 ] - [ 0.0009097900000000, 0.0001817400000000, 0.0005264600000000 ] - [ -0.0003101500000000, 0.0001811300000000, 0.0006788500000000 ] - [ 0.0001260000000000, -0.0004526400000000, 0.0002408600000000 ] - [ 0.0047760300000000, -0.0002761100000000, 0.0007656700000000 ] - [ 0.0025563200000000, 0.0005894600000000, -0.0007660800000000 ] - [ -0.0000214000000000, 0.0000703600000000, 0.0001631900000000 ] - [ 0.0041361500000000, 0.0034468200000000, -0.0012206200000000 ] - [ 0.0001770000000000, 0.0004468800000000, 0.0001835200000000 ] - [ 0.0009374100000000, 0.0020934000000000, -0.0008593500000000 ] - [ -0.0732933700000000, 0.0075611100000000, 0.0027394800000000 ] - [ 0.0043072400000000, -0.0021922100000000, 0.0001243700000000 ] - [ -0.0017209600000000, 0.0012218400000000, -0.0027073400000000 ] - [ -0.0017205000000000, 0.0011396200000000, 0.0032178600000000 ] - [ 0.0021860200000000, -0.0005978900000000, 0.0002452900000000 ] - [ -0.0007162400000000, 0.0049366800000000, 0.0002235100000000 ] - [ 0.0063668900000000, -0.0017644600000000, 0.0016143400000000 ] - [ -0.0041868600000000, -0.0029306500000000, 0.0002411100000000 ] - [ 0.0022511300000000, 0.0024822500000000, 0.0000556800000000 ] - [ 0.0021399000000000, 0.0030440500000000, 0.0002855500000000 ] - [ 0.0000359400000000, -0.0042521400000000, -0.0026482700000000 ] - [ -0.0000510300000000, -0.0038004200000000, 0.0033760500000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000396542, 0.0000000000000000 ] forces: - [ -0.0001708500000000, -0.0015209600000000, 0.0045821000000000 ] - [ -0.0002961800000000, -0.0010670100000000, -0.0020213100000000 ] - [ 0.0047077900000000, -0.0008539500000000, 0.0009989300000000 ] - [ 0.0014307400000000, 0.0003328900000000, 0.0001068800000000 ] - [ 0.0004688100000000, -0.0019516800000000, 0.0000421900000000 ] - [ 0.0002570300000000, -0.0019579400000000, 0.0009369800000000 ] - [ 0.0015923500000000, 0.0014775700000000, 0.0000340200000000 ] - [ 0.0019327600000000, 0.0021859900000000, 0.0015728800000000 ] - [ -0.0017750000000000, 0.0012645400000000, 0.0002733300000000 ] - [ -0.0000598300000000, -0.0007812700000000, 0.0000092900000000 ] - [ -0.0077576800000000, -0.0044084900000000, 0.0005509800000000 ] - [ -0.0009673900000000, 0.0009375300000000, 0.0001701100000000 ] - [ -0.0009245300000000, -0.0005650200000000, -0.0014294800000000 ] - [ -0.0225359400000000, 0.0058460900000000, -0.0102516300000000 ] - [ -0.0208828400000000, 0.0059003700000000, 0.0090260900000000 ] - [ -0.0008298000000000, -0.0006705000000000, 0.0003239300000000 ] - [ 0.0003505400000000, -0.0001635200000000, -0.0025427900000000 ] - [ 0.0000107400000000, -0.0002283700000000, -0.0025088800000000 ] - [ -0.0000141900000000, -0.0000746100000000, -0.0025481700000000 ] - [ -0.0002989100000000, 0.0013403100000000, -0.0030323200000000 ] - [ -0.0006337300000000, 0.0006090600000000, 0.0013295400000000 ] - [ -0.0017395400000000, 0.0011025800000000, 0.0016489800000000 ] - [ -0.0012364400000000, -0.0009084100000000, 0.0015751700000000 ] - [ -0.0001542100000000, -0.0001398000000000, 0.0018933100000000 ] - [ -0.0012064100000000, 0.0041933200000000, -0.0013627600000000 ] - [ -0.0001869000000000, 0.0012932400000000, 0.0006074600000000 ] - [ 0.0004530800000000, -0.0000951200000000, 0.0000938300000000 ] - [ -0.0001498600000000, -0.0006849500000000, -0.0002462900000000 ] - [ 0.0002680300000000, -0.0010838300000000, -0.0003969700000000 ] - [ -0.0001730400000000, -0.0004476500000000, 0.0000445400000000 ] - [ -0.0040116500000000, 0.0006977200000000, -0.0004995500000000 ] - [ -0.0017498500000000, -0.0001752900000000, 0.0010473500000000 ] - [ -0.0007817900000000, -0.0004872200000000, 0.0001208200000000 ] - [ -0.0049748800000000, -0.0038981000000000, 0.0015260100000000 ] - [ -0.0001326500000000, 0.0004564400000000, 0.0001005500000000 ] - [ -0.0008978500000000, -0.0011848500000000, 0.0011334300000000 ] - [ 0.0814547200000000, -0.0115849100000000, -0.0024868200000000 ] - [ 0.0053014100000000, -0.0023668400000000, 0.0002061600000000 ] - [ -0.0078637800000000, 0.0033313300000000, 0.0030242100000000 ] - [ -0.0078625500000000, 0.0034135000000000, -0.0028863900000000 ] - [ -0.0030610100000000, 0.0111731100000000, 0.0000812200000000 ] - [ -0.0001462400000000, 0.0056632500000000, 0.0001064800000000 ] - [ -0.0149655500000000, -0.0042503600000000, -0.0012715900000000 ] - [ -0.0045671700000000, -0.0031086700000000, 0.0000875300000000 ] - [ 0.0064884900000000, 0.0035733600000000, 0.0002932400000000 ] - [ 0.0065969200000000, 0.0030044100000000, 0.0000140000000000 ] - [ 0.0008021300000000, -0.0063447500000000, 0.0029816300000000 ] - [ 0.0008927200000000, -0.0067925500000000, -0.0030582000000000 ]- atom: 37 displacement: [ -0.0049999999581262, 0.0086602540620203, 0.0000000000000000 ] forces: - [ 0.0000217700000000, 0.0003182200000000, 0.0034698400000000 ] - [ 0.0010677200000000, 0.0012695600000000, -0.0018307400000000 ] - [ 0.0038179500000000, 0.0004155600000000, 0.0004553100000000 ] - [ 0.0013101000000000, 0.0005561700000000, 0.0001650100000000 ] - [ 0.0013890200000000, -0.0026050100000000, -0.0001104600000000 ] - [ 0.0010222300000000, -0.0026572400000000, 0.0013956400000000 ] - [ 0.0004172300000000, 0.0009199800000000, -0.0000322000000000 ] - [ 0.0009657900000000, 0.0012759000000000, 0.0007934500000000 ] - [ -0.0020534400000000, 0.0089765100000000, 0.0026341900000000 ] - [ -0.0005372300000000, -0.0010394900000000, 0.0003169800000000 ] - [ -0.0007178300000000, 0.0015682800000000, 0.0004444200000000 ] - [ -0.0007074900000000, 0.0001605400000000, 0.0000800400000000 ] - [ 0.0000024200000000, 0.0016171200000000, -0.0012414900000000 ] - [ -0.0157648300000000, 0.0096814700000000, -0.0081104900000000 ] - [ -0.0161408400000000, 0.0103619400000000, 0.0075842900000000 ] - [ 0.0000946300000000, 0.0015684600000000, 0.0003278700000000 ] - [ 0.0010459900000000, -0.0001940200000000, -0.0024142500000000 ] - [ 0.0000871800000000, -0.0001688100000000, -0.0025615000000000 ] - [ 0.0000329000000000, 0.0001461100000000, -0.0023355300000000 ] - [ -0.0003572600000000, 0.0005676900000000, -0.0029373700000000 ] - [ -0.0005781300000000, 0.0005017000000000, 0.0014365000000000 ] - [ -0.0016140600000000, 0.0011835800000000, 0.0017191100000000 ] - [ 0.0011375500000000, 0.0025045700000000, 0.0005609900000000 ] - [ 0.0000830400000000, 0.0001073600000000, 0.0015720500000000 ] - [ -0.0040835000000000, 0.0070280400000000, -0.0035622900000000 ] - [ -0.0004794500000000, 0.0011711600000000, 0.0005831200000000 ] - [ 0.0003814300000000, 0.0000538600000000, 0.0002023000000000 ] - [ -0.0010498400000000, 0.0012661900000000, 0.0007414500000000 ] - [ -0.0008499900000000, 0.0005514000000000, 0.0007214700000000 ] - [ -0.0001492100000000, -0.0001492100000000, 0.0001643300000000 ] - [ -0.0019443300000000, 0.0001683400000000, -0.0003146500000000 ] - [ -0.0016007500000000, -0.0001503500000000, 0.0009883100000000 ] - [ -0.0005678900000000, -0.0003918500000000, -0.0001322300000000 ] - [ -0.0008343600000000, -0.0018220100000000, -0.0005187600000000 ] - [ 0.0000903400000000, 0.0006726600000000, 0.0000631000000000 ] - [ 0.0017287200000000, 0.0021884300000000, -0.0002961200000000 ] - [ 0.0513019900000000, -0.0543952100000000, -0.0004397500000000 ] - [ 0.0051473700000000, -0.0027011400000000, 0.0001585900000000 ] - [ -0.0073389600000000, 0.0032695200000000, 0.0026342700000000 ] - [ -0.0072703900000000, 0.0033126600000000, -0.0023860900000000 ] - [ -0.0083334900000000, 0.0129843800000000, 0.0001049100000000 ] - [ -0.0005863300000000, 0.0054521400000000, -0.0000244400000000 ] - [ -0.0071280700000000, -0.0058320300000000, -0.0003161300000000 ] - [ -0.0044294500000000, -0.0035390600000000, 0.0002874900000000 ] - [ 0.0047179300000000, 0.0040684400000000, 0.0036551600000000 ] - [ 0.0050445700000000, 0.0034835300000000, -0.0037874000000000 ] - [ 0.0019975500000000, -0.0069864600000000, -0.0010306400000000 ] - [ 0.0022117200000000, -0.0067395600000000, 0.0011223600000000 ]- atom: 37 displacement: [ 0.0049999999581262, -0.0086602540620203, 0.0000000000000000 ] forces: - [ -0.0011922900000000, -0.0010532600000000, -0.0030286200000000 ] - [ -0.0022389300000000, -0.0020098100000000, 0.0023247100000000 ] - [ -0.0026853800000000, 0.0003129600000000, 0.0000127100000000 ] - [ -0.0001565300000000, 0.0002024500000000, 0.0003036300000000 ] - [ -0.0001553600000000, 0.0019876000000000, 0.0005905400000000 ] - [ 0.0002134800000000, 0.0020364400000000, -0.0009426700000000 ] - [ -0.0004901700000000, 0.0004480700000000, 0.0004979800000000 ] - [ -0.0010335800000000, 0.0001075800000000, -0.0003215100000000 ] - [ 0.0019993400000000, -0.0107525100000000, -0.0022047500000000 ] - [ 0.0006123900000000, -0.0003355300000000, 0.0001479100000000 ] - [ -0.0004057400000000, -0.0007573300000000, 0.0000169100000000 ] - [ -0.0005273100000000, 0.0004661900000000, 0.0003854700000000 ] - [ 0.0000000100000000, -0.0016242300000000, 0.0002245300000000 ] - [ 0.0162975400000000, -0.0097760300000000, 0.0075856200000000 ] - [ 0.0166793400000000, -0.0104613900000000, -0.0090780100000000 ] - [ -0.0000954800000000, -0.0015733400000000, -0.0013411500000000 ] - [ -0.0010511000000000, 0.0002014400000000, -0.0028266300000000 ] - [ -0.0000841000000000, 0.0001685200000000, -0.0026833400000000 ] - [ -0.0000361600000000, -0.0001447400000000, -0.0029046600000000 ] - [ 0.0003550400000000, -0.0005758500000000, -0.0023099500000000 ] - [ 0.0005760300000000, -0.0005030700000000, 0.0015891000000000 ] - [ 0.0015963200000000, -0.0011780800000000, 0.0013082300000000 ] - [ -0.0011435000000000, -0.0024954800000000, 0.0024544900000000 ] - [ -0.0000807900000000, -0.0001076800000000, 0.0014545600000000 ] - [ 0.0032985600000000, -0.0064562800000000, 0.0037939600000000 ] - [ -0.0002748700000000, -0.0006756900000000, -0.0002998000000000 ] - [ 0.0003740000000000, -0.0005539100000000, 0.0000769800000000 ] - [ 0.0018071000000000, -0.0017580800000000, -0.0004575000000000 ] - [ 0.0007968000000000, -0.0014523300000000, -0.0004424000000000 ] - [ 0.0000924000000000, -0.0007491900000000, 0.0001184600000000 ] - [ 0.0027361500000000, 0.0002317800000000, 0.0005941700000000 ] - [ 0.0024016300000000, 0.0005560700000000, -0.0007066200000000 ] - [ -0.0002353400000000, -0.0000121400000000, 0.0004147600000000 ] - [ 0.0000543500000000, 0.0014374100000000, 0.0007942000000000 ] - [ -0.0000349000000000, 0.0002249600000000, 0.0002182200000000 ] - [ -0.0016646200000000, -0.0012915400000000, 0.0005870800000000 ] - [ -0.0426721100000000, 0.0502346800000000, 0.0008527600000000 ] - [ 0.0044703600000000, -0.0018594100000000, 0.0001701200000000 ] - [ -0.0022715200000000, 0.0012800600000000, -0.0023008600000000 ] - [ -0.0023435000000000, 0.0012400100000000, 0.0027141100000000 ] - [ 0.0075851900000000, -0.0024879100000000, 0.0002166500000000 ] - [ -0.0002755200000000, 0.0051594200000000, 0.0003522700000000 ] - [ -0.0016886000000000, -0.0002008400000000, 0.0006324100000000 ] - [ -0.0043313800000000, -0.0025061800000000, 0.0000402300000000 ] - [ 0.0040263600000000, 0.0019902400000000, -0.0033157500000000 ] - [ 0.0037104900000000, 0.0025711200000000, 0.0041256200000000 ] - [ -0.0011538000000000, -0.0036285500000000, 0.0013824300000000 ] - [ -0.0013603400000000, -0.0038766000000000, -0.0008165900000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0047993600000000, 0.0019748000000000, -0.0033200700000000 ] - [ 0.0027852400000000, -0.0002146000000000, 0.0046986400000000 ] - [ 0.0016072800000000, -0.0000063800000000, 0.0022118100000000 ] - [ 0.0005483000000000, 0.0009957100000000, -0.0020186600000000 ] - [ 0.0012878700000000, -0.0014209600000000, 0.0000433600000000 ] - [ 0.0000317900000000, 0.0003145400000000, 0.0010300900000000 ] - [ 0.0011294400000000, 0.0013546700000000, 0.0002041800000000 ] - [ -0.0006672700000000, -0.0000827700000000, 0.0009166700000000 ] - [ -0.0017042300000000, -0.0008051300000000, 0.0048375000000000 ] - [ 0.0003725800000000, -0.0004402200000000, -0.0027505100000000 ] - [ -0.0005668400000000, 0.0001864200000000, 0.0043133100000000 ] - [ -0.0007912800000000, -0.0000701500000000, -0.0025833800000000 ] - [ 0.0010764200000000, -0.0004719100000000, -0.0059458000000000 ] - [ 0.0096082100000000, -0.0033796400000000, 0.0128989100000000 ] - [ -0.0074450200000000, 0.0028163400000000, 0.0098163900000000 ] - [ -0.0009920300000000, 0.0002669500000000, -0.0053291300000000 ] - [ -0.0001080400000000, 0.0000699700000000, -0.0014684600000000 ] - [ 0.0000699200000000, -0.0003350000000000, -0.0036982600000000 ] - [ -0.0001043600000000, 0.0000034500000000, -0.0024112600000000 ] - [ -0.0001546700000000, 0.0005353900000000, -0.0028577400000000 ] - [ 0.0007334700000000, -0.0006740900000000, 0.0027210500000000 ] - [ -0.0010140700000000, 0.0008497600000000, 0.0003339900000000 ] - [ 0.0001100100000000, 0.0003616200000000, 0.0010269900000000 ] - [ 0.0000742300000000, -0.0001038600000000, 0.0019536900000000 ] - [ 0.0005482000000000, -0.0025748200000000, 0.0001039600000000 ] - [ -0.0003856800000000, 0.0014277300000000, 0.0011639400000000 ] - [ 0.0001015500000000, -0.0000193100000000, 0.0009635200000000 ] - [ 0.0004777400000000, -0.0003428200000000, -0.0006511400000000 ] - [ -0.0000278500000000, -0.0003699100000000, -0.0003120600000000 ] - [ -0.0000818300000000, -0.0004625400000000, 0.0006581400000000 ] - [ 0.0021489300000000, 0.0000874700000000, -0.0004730100000000 ] - [ -0.0023210900000000, -0.0002436400000000, 0.0020309500000000 ] - [ 0.0000505800000000, 0.0002735300000000, 0.0010396000000000 ] - [ -0.0021302500000000, -0.0025999300000000, -0.0006328400000000 ] - [ 0.0001029200000000, -0.0000610200000000, 0.0008839200000000 ] - [ 0.0000864200000000, 0.0011802200000000, -0.0010742500000000 ] - [ 0.0070066900000000, -0.0013610800000000, -0.0554191200000000 ] - [ 0.0047539600000000, -0.0023051400000000, 0.0024144100000000 ] - [ -0.0078483500000000, 0.0034592400000000, 0.0037435200000000 ] - [ -0.0019326000000000, 0.0010834300000000, 0.0037476800000000 ] - [ -0.0014196600000000, 0.0064203300000000, -0.0037133300000000 ] - [ -0.0006272500000000, 0.0052628600000000, 0.0032887900000000 ] - [ -0.0044620600000000, -0.0030756900000000, -0.0037227100000000 ] - [ -0.0045551100000000, -0.0029737000000000, 0.0032886600000000 ] - [ 0.0034034600000000, 0.0072660600000000, 0.0068157200000000 ] - [ 0.0055843500000000, -0.0009595800000000, 0.0072138800000000 ] - [ -0.0033720500000000, -0.0076392200000000, 0.0071575600000000 ] - [ 0.0038114000000000, -0.0031973800000000, 0.0068609200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0036142100000000, -0.0027292900000000, 0.0036826600000000 ] - [ -0.0041104100000000, -0.0004567300000000, -0.0038459400000000 ] - [ -0.0004191200000000, 0.0007509600000000, -0.0017340600000000 ] - [ 0.0006271200000000, -0.0002363700000000, 0.0024969400000000 ] - [ -0.0000540100000000, 0.0007876300000000, 0.0004156600000000 ] - [ 0.0011983300000000, -0.0009626700000000, -0.0005284500000000 ] - [ -0.0011991100000000, 0.0000286400000000, 0.0002516500000000 ] - [ 0.0006105100000000, 0.0014757400000000, -0.0004137300000000 ] - [ 0.0017551400000000, -0.0005886900000000, -0.0043526900000000 ] - [ -0.0003027200000000, -0.0009484700000000, 0.0032247900000000 ] - [ -0.0006827500000000, 0.0004737500000000, -0.0038329200000000 ] - [ -0.0004465400000000, 0.0007052000000000, 0.0030586100000000 ] - [ -0.0010747300000000, 0.0004710600000000, 0.0049308000000000 ] - [ -0.0090880100000000, 0.0031759600000000, -0.0135917800000000 ] - [ 0.0079841700000000, -0.0030175300000000, -0.0111634500000000 ] - [ 0.0009928400000000, -0.0002717200000000, 0.0043189800000000 ] - [ 0.0001063000000000, -0.0000734800000000, -0.0037731800000000 ] - [ -0.0000665000000000, 0.0003330900000000, -0.0015531700000000 ] - [ 0.0001037800000000, -0.0000029200000000, -0.0028496700000000 ] - [ 0.0001530200000000, -0.0005354900000000, -0.0023861200000000 ] - [ -0.0007450400000000, 0.0006860800000000, 0.0002926600000000 ] - [ 0.0010035200000000, -0.0008423800000000, 0.0026659500000000 ] - [ -0.0001035500000000, -0.0003728400000000, 0.0020015900000000 ] - [ -0.0000733300000000, 0.0001033700000000, 0.0010480900000000 ] - [ -0.0012999700000000, 0.0030762100000000, 0.0002003700000000 ] - [ -0.0003795500000000, -0.0009175300000000, -0.0008804500000000 ] - [ 0.0006618000000000, -0.0004777700000000, -0.0006791500000000 ] - [ 0.0002898000000000, -0.0001581800000000, 0.0009201700000000 ] - [ -0.0000266500000000, -0.0005284600000000, 0.0006023500000000 ] - [ 0.0000287000000000, -0.0004460900000000, -0.0003806300000000 ] - [ -0.0013531600000000, 0.0003242200000000, 0.0007682500000000 ] - [ 0.0031021800000000, 0.0006519000000000, -0.0017390000000000 ] - [ -0.0008634300000000, -0.0006912100000000, -0.0007555700000000 ] - [ 0.0013219000000000, 0.0021823100000000, 0.0008997100000000 ] - [ -0.0000523200000000, 0.0009688200000000, -0.0005993700000000 ] - [ -0.0000388200000000, -0.0002662900000000, 0.0013366000000000 ] - [ 0.0017596800000000, -0.0028821700000000, 0.0554859100000000 ] - [ 0.0048232800000000, -0.0022406500000000, -0.0020883300000000 ] - [ -0.0017340200000000, 0.0010861700000000, -0.0034295700000000 ] - [ -0.0076482400000000, 0.0034649900000000, -0.0034246100000000 ] - [ 0.0005189100000000, 0.0041919400000000, 0.0040418200000000 ] - [ -0.0002233200000000, 0.0053039300000000, -0.0029585000000000 ] - [ -0.0043379000000000, -0.0029424500000000, 0.0040328000000000 ] - [ -0.0041687500000000, -0.0030472200000000, -0.0029583500000000 ] - [ 0.0053308900000000, -0.0012881600000000, -0.0065383900000000 ] - [ 0.0031567100000000, 0.0069256500000000, -0.0068345400000000 ] - [ 0.0042715200000000, -0.0029008200000000, -0.0068922600000000 ] - [ -0.0029223700000000, -0.0073420400000000, -0.0064924800000000 ]